Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 F urther work\Ex4_p_opt_min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.91033 0.87556 -0.4687 C 0.20033 1.8077 -1.1196 C 0.80266 2.76665 -2.10258 C 2.19967 2.33243 -2.57359 C 3.05012 1.85673 -1.3885 C 2.38686 0.66631 -0.68024 C -0.57464 0.11219 -0.11448 C -1.2596 0.96896 -0.88483 C -2.75744 1.0314 -0.91935 C -3.40784 0.31013 0.27178 C -2.72979 -1.04267 0.52509 C -1.23547 -0.859 0.82828 H 0.13253 2.88151 -2.97758 H 2.10433 1.51593 -3.31494 H 4.06246 1.57641 -1.73127 H 2.88651 0.48094 0.29168 H -3.09113 2.08778 -0.94372 H -3.3278 0.94204 1.17712 H -3.22356 -1.56809 1.36237 H -0.71976 -1.83923 0.78558 H 0.85981 3.76972 -1.62902 H 2.70144 3.16751 -3.09447 H 3.18444 2.68821 -0.66977 H 2.5302 -0.25892 -1.27611 H -1.10037 -0.49034 1.8663 H -2.85103 -1.69158 -0.36383 H -4.48772 0.1687 0.08652 H -3.10875 0.57903 -1.87099 H 1.03893 1.34676 0.48331 H -0.57216 0.64236 0.81493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 estimate D2E/DX2 ! ! R2 R(1,6) 1.5062 estimate D2E/DX2 ! ! R3 R(1,7) 1.7069 estimate D2E/DX2 ! ! R4 R(1,29) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4995 estimate D2E/DX2 ! ! R6 R(2,8) 1.7 estimate D2E/DX2 ! ! R7 R(3,4) 1.5369 estimate D2E/DX2 ! ! R8 R(3,13) 1.1081 estimate D2E/DX2 ! ! R9 R(3,21) 1.1107 estimate D2E/DX2 ! ! R10 R(4,5) 1.5343 estimate D2E/DX2 ! ! R11 R(4,14) 1.107 estimate D2E/DX2 ! ! R12 R(4,22) 1.1047 estimate D2E/DX2 ! ! R13 R(5,6) 1.5358 estimate D2E/DX2 ! ! R14 R(5,15) 1.105 estimate D2E/DX2 ! ! R15 R(5,23) 1.1072 estimate D2E/DX2 ! ! R16 R(6,16) 1.1084 estimate D2E/DX2 ! ! R17 R(6,24) 1.1098 estimate D2E/DX2 ! ! R18 R(7,8) 1.3404 estimate D2E/DX2 ! ! R19 R(7,12) 1.5062 estimate D2E/DX2 ! ! R20 R(7,30) 1.07 estimate D2E/DX2 ! ! R21 R(8,9) 1.4995 estimate D2E/DX2 ! ! R22 R(9,10) 1.5369 estimate D2E/DX2 ! ! R23 R(9,17) 1.1081 estimate D2E/DX2 ! ! R24 R(9,28) 1.1107 estimate D2E/DX2 ! ! R25 R(10,11) 1.5343 estimate D2E/DX2 ! ! R26 R(10,18) 1.107 estimate D2E/DX2 ! ! R27 R(10,27) 1.1047 estimate D2E/DX2 ! ! R28 R(11,12) 1.5358 estimate D2E/DX2 ! ! R29 R(11,19) 1.105 estimate D2E/DX2 ! ! R30 R(11,26) 1.1072 estimate D2E/DX2 ! ! R31 R(12,20) 1.1084 estimate D2E/DX2 ! ! R32 R(12,25) 1.1098 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.207 estimate D2E/DX2 ! ! A2 A(2,1,7) 87.1893 estimate D2E/DX2 ! ! A3 A(2,1,29) 100.9218 estimate D2E/DX2 ! ! A4 A(6,1,7) 145.0722 estimate D2E/DX2 ! ! A5 A(6,1,29) 93.9174 estimate D2E/DX2 ! ! A6 A(7,1,29) 96.7114 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.3862 estimate D2E/DX2 ! ! A8 A(1,2,8) 92.5631 estimate D2E/DX2 ! ! A9 A(3,2,8) 138.6765 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6645 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.9376 estimate D2E/DX2 ! ! A12 A(2,3,21) 108.5849 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.6937 estimate D2E/DX2 ! ! A14 A(4,3,21) 109.8188 estimate D2E/DX2 ! ! A15 A(13,3,21) 105.9128 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.7766 estimate D2E/DX2 ! ! A17 A(3,4,14) 109.5944 estimate D2E/DX2 ! ! A18 A(3,4,22) 110.108 estimate D2E/DX2 ! ! A19 A(5,4,14) 109.6544 estimate D2E/DX2 ! ! A20 A(5,4,22) 110.2911 estimate D2E/DX2 ! ! A21 A(14,4,22) 106.3147 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.9255 estimate D2E/DX2 ! ! A23 A(4,5,15) 110.2974 estimate D2E/DX2 ! ! A24 A(4,5,23) 109.6217 estimate D2E/DX2 ! ! A25 A(6,5,15) 110.0035 estimate D2E/DX2 ! ! A26 A(6,5,23) 109.5798 estimate D2E/DX2 ! ! A27 A(15,5,23) 106.3038 estimate D2E/DX2 ! ! A28 A(1,6,5) 112.3607 estimate D2E/DX2 ! ! A29 A(1,6,16) 109.9968 estimate D2E/DX2 ! ! A30 A(1,6,24) 108.532 estimate D2E/DX2 ! ! A31 A(5,6,16) 109.836 estimate D2E/DX2 ! ! A32 A(5,6,24) 110.0494 estimate D2E/DX2 ! ! A33 A(16,6,24) 105.8518 estimate D2E/DX2 ! ! A34 A(1,7,8) 92.2603 estimate D2E/DX2 ! ! A35 A(1,7,12) 143.1272 estimate D2E/DX2 ! ! A36 A(1,7,30) 87.5149 estimate D2E/DX2 ! ! A37 A(8,7,12) 123.207 estimate D2E/DX2 ! ! A38 A(8,7,30) 100.5841 estimate D2E/DX2 ! ! A39 A(12,7,30) 77.1048 estimate D2E/DX2 ! ! A40 A(2,8,7) 87.4717 estimate D2E/DX2 ! ! A41 A(2,8,9) 146.5209 estimate D2E/DX2 ! ! A42 A(7,8,9) 123.386 estimate D2E/DX2 ! ! A43 A(8,9,10) 112.6645 estimate D2E/DX2 ! ! A44 A(8,9,17) 109.9379 estimate D2E/DX2 ! ! A45 A(8,9,28) 108.5846 estimate D2E/DX2 ! ! A46 A(10,9,17) 109.6939 estimate D2E/DX2 ! ! A47 A(10,9,28) 109.8186 estimate D2E/DX2 ! ! A48 A(17,9,28) 105.9128 estimate D2E/DX2 ! ! A49 A(9,10,11) 110.7764 estimate D2E/DX2 ! ! A50 A(9,10,18) 109.5946 estimate D2E/DX2 ! ! A51 A(9,10,27) 110.108 estimate D2E/DX2 ! ! A52 A(11,10,18) 109.6545 estimate D2E/DX2 ! ! A53 A(11,10,27) 110.2911 estimate D2E/DX2 ! ! A54 A(18,10,27) 106.3147 estimate D2E/DX2 ! ! A55 A(10,11,12) 110.9253 estimate D2E/DX2 ! ! A56 A(10,11,19) 110.2974 estimate D2E/DX2 ! ! A57 A(10,11,26) 109.6216 estimate D2E/DX2 ! ! A58 A(12,11,19) 110.0035 estimate D2E/DX2 ! ! A59 A(12,11,26) 109.58 estimate D2E/DX2 ! ! A60 A(19,11,26) 106.3038 estimate D2E/DX2 ! ! A61 A(7,12,11) 112.3607 estimate D2E/DX2 ! ! A62 A(7,12,20) 109.9972 estimate D2E/DX2 ! ! A63 A(7,12,25) 108.5317 estimate D2E/DX2 ! ! A64 A(11,12,20) 109.8362 estimate D2E/DX2 ! ! A65 A(11,12,25) 110.0491 estimate D2E/DX2 ! ! A66 A(20,12,25) 105.8518 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.6143 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 156.7917 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -163.2257 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -4.8196 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 100.4767 estimate D2E/DX2 ! ! D6 D(29,1,2,8) -101.1173 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 16.3258 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 139.0202 estimate D2E/DX2 ! ! D9 D(2,1,6,24) -105.6037 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 162.9369 estimate D2E/DX2 ! ! D11 D(7,1,6,16) -74.3687 estimate D2E/DX2 ! ! D12 D(7,1,6,24) 41.0074 estimate D2E/DX2 ! ! D13 D(29,1,6,5) -89.4457 estimate D2E/DX2 ! ! D14 D(29,1,6,16) 33.2486 estimate D2E/DX2 ! ! D15 D(29,1,6,24) 148.6248 estimate D2E/DX2 ! ! D16 D(2,1,7,8) 6.1157 estimate D2E/DX2 ! ! D17 D(2,1,7,12) -158.911 estimate D2E/DX2 ! ! D18 D(2,1,7,30) -94.387 estimate D2E/DX2 ! ! D19 D(6,1,7,8) -146.4324 estimate D2E/DX2 ! ! D20 D(6,1,7,12) 48.541 estimate D2E/DX2 ! ! D21 D(6,1,7,30) 113.0649 estimate D2E/DX2 ! ! D22 D(29,1,7,8) 106.7902 estimate D2E/DX2 ! ! D23 D(29,1,7,12) -58.2365 estimate D2E/DX2 ! ! D24 D(29,1,7,30) 6.2875 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 15.8576 estimate D2E/DX2 ! ! D26 D(1,2,3,13) 138.5378 estimate D2E/DX2 ! ! D27 D(1,2,3,21) -106.0157 estimate D2E/DX2 ! ! D28 D(8,2,3,4) -130.3079 estimate D2E/DX2 ! ! D29 D(8,2,3,13) -7.6277 estimate D2E/DX2 ! ! D30 D(8,2,3,21) 107.8188 estimate D2E/DX2 ! ! D31 D(1,2,8,7) 6.1404 estimate D2E/DX2 ! ! D32 D(1,2,8,9) 164.8498 estimate D2E/DX2 ! ! D33 D(3,2,8,7) 158.4056 estimate D2E/DX2 ! ! D34 D(3,2,8,9) -42.885 estimate D2E/DX2 ! ! D35 D(2,3,4,5) -44.1892 estimate D2E/DX2 ! ! D36 D(2,3,4,14) 76.9359 estimate D2E/DX2 ! ! D37 D(2,3,4,22) -166.4576 estimate D2E/DX2 ! ! D38 D(13,3,4,5) -167.006 estimate D2E/DX2 ! ! D39 D(13,3,4,14) -45.8809 estimate D2E/DX2 ! ! D40 D(13,3,4,22) 70.7256 estimate D2E/DX2 ! ! D41 D(21,3,4,5) 76.9835 estimate D2E/DX2 ! ! D42 D(21,3,4,14) -161.8914 estimate D2E/DX2 ! ! D43 D(21,3,4,22) -45.2849 estimate D2E/DX2 ! ! D44 D(3,4,5,6) 59.6256 estimate D2E/DX2 ! ! D45 D(3,4,5,15) -178.2402 estimate D2E/DX2 ! ! D46 D(3,4,5,23) -61.5205 estimate D2E/DX2 ! ! D47 D(14,4,5,6) -61.4641 estimate D2E/DX2 ! ! D48 D(14,4,5,15) 60.6701 estimate D2E/DX2 ! ! D49 D(14,4,5,23) 177.3898 estimate D2E/DX2 ! ! D50 D(22,4,5,6) -178.2129 estimate D2E/DX2 ! ! D51 D(22,4,5,15) -56.0788 estimate D2E/DX2 ! ! D52 D(22,4,5,23) 60.641 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -44.7143 estimate D2E/DX2 ! ! D54 D(4,5,6,16) -167.4993 estimate D2E/DX2 ! ! D55 D(4,5,6,24) 76.3483 estimate D2E/DX2 ! ! D56 D(15,5,6,1) -167.0195 estimate D2E/DX2 ! ! D57 D(15,5,6,16) 70.1954 estimate D2E/DX2 ! ! D58 D(15,5,6,24) -45.9569 estimate D2E/DX2 ! ! D59 D(23,5,6,1) 76.4564 estimate D2E/DX2 ! ! D60 D(23,5,6,16) -46.3286 estimate D2E/DX2 ! ! D61 D(23,5,6,24) -162.4809 estimate D2E/DX2 ! ! D62 D(1,7,8,2) -4.8174 estimate D2E/DX2 ! ! D63 D(1,7,8,9) -170.9379 estimate D2E/DX2 ! ! D64 D(12,7,8,2) 164.5045 estimate D2E/DX2 ! ! D65 D(12,7,8,9) -1.616 estimate D2E/DX2 ! ! D66 D(30,7,8,2) 83.0754 estimate D2E/DX2 ! ! D67 D(30,7,8,9) -83.0451 estimate D2E/DX2 ! ! D68 D(1,7,12,11) 178.3549 estimate D2E/DX2 ! ! D69 D(1,7,12,20) -58.9503 estimate D2E/DX2 ! ! D70 D(1,7,12,25) 56.4259 estimate D2E/DX2 ! ! D71 D(8,7,12,11) 16.3272 estimate D2E/DX2 ! ! D72 D(8,7,12,20) 139.0221 estimate D2E/DX2 ! ! D73 D(8,7,12,25) -105.6018 estimate D2E/DX2 ! ! D74 D(30,7,12,11) 110.6486 estimate D2E/DX2 ! ! D75 D(30,7,12,20) -126.6565 estimate D2E/DX2 ! ! D76 D(30,7,12,25) -11.2803 estimate D2E/DX2 ! ! D77 D(2,8,9,10) -138.3919 estimate D2E/DX2 ! ! D78 D(2,8,9,17) -15.7113 estimate D2E/DX2 ! ! D79 D(2,8,9,28) 99.7353 estimate D2E/DX2 ! ! D80 D(7,8,9,10) 15.8588 estimate D2E/DX2 ! ! D81 D(7,8,9,17) 138.5395 estimate D2E/DX2 ! ! D82 D(7,8,9,28) -106.014 estimate D2E/DX2 ! ! D83 D(8,9,10,11) -44.1897 estimate D2E/DX2 ! ! D84 D(8,9,10,18) 76.9354 estimate D2E/DX2 ! ! D85 D(8,9,10,27) -166.458 estimate D2E/DX2 ! ! D86 D(17,9,10,11) -167.0071 estimate D2E/DX2 ! ! D87 D(17,9,10,18) -45.8819 estimate D2E/DX2 ! ! D88 D(17,9,10,27) 70.7246 estimate D2E/DX2 ! ! D89 D(28,9,10,11) 76.9824 estimate D2E/DX2 ! ! D90 D(28,9,10,18) -161.8925 estimate D2E/DX2 ! ! D91 D(28,9,10,27) -45.2859 estimate D2E/DX2 ! ! D92 D(9,10,11,12) 59.6259 estimate D2E/DX2 ! ! D93 D(9,10,11,19) -178.2401 estimate D2E/DX2 ! ! D94 D(9,10,11,26) -61.5203 estimate D2E/DX2 ! ! D95 D(18,10,11,12) -61.4639 estimate D2E/DX2 ! ! D96 D(18,10,11,19) 60.6701 estimate D2E/DX2 ! ! D97 D(18,10,11,26) 177.3899 estimate D2E/DX2 ! ! D98 D(27,10,11,12) -178.2128 estimate D2E/DX2 ! ! D99 D(27,10,11,19) -56.0787 estimate D2E/DX2 ! ! D100 D(27,10,11,26) 60.6411 estimate D2E/DX2 ! ! D101 D(10,11,12,7) -44.715 estimate D2E/DX2 ! ! D102 D(10,11,12,20) -167.5006 estimate D2E/DX2 ! ! D103 D(10,11,12,25) 76.3471 estimate D2E/DX2 ! ! D104 D(19,11,12,7) -167.0201 estimate D2E/DX2 ! ! D105 D(19,11,12,20) 70.1943 estimate D2E/DX2 ! ! D106 D(19,11,12,25) -45.958 estimate D2E/DX2 ! ! D107 D(26,11,12,7) 76.4557 estimate D2E/DX2 ! ! D108 D(26,11,12,20) -46.3299 estimate D2E/DX2 ! ! D109 D(26,11,12,25) -162.4823 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 0.910328 0.875557 -0.468705 2 6 0 0.200332 1.807701 -1.119605 3 6 0 0.802656 2.766648 -2.102576 4 6 0 2.199666 2.332427 -2.573591 5 6 0 3.050115 1.856734 -1.388498 6 6 0 2.386864 0.666306 -0.680241 7 6 0 -0.574642 0.112188 -0.114480 8 6 0 -1.259598 0.968960 -0.884827 9 6 0 -2.757437 1.031396 -0.919350 10 6 0 -3.407845 0.310134 0.271779 11 6 0 -2.729792 -1.042668 0.525090 12 6 0 -1.235472 -0.858999 0.828277 13 1 0 0.132527 2.881510 -2.977582 14 1 0 2.104329 1.515932 -3.314937 15 1 0 4.062460 1.576406 -1.731267 16 1 0 2.886506 0.480940 0.291677 17 1 0 -3.091135 2.087782 -0.943718 18 1 0 -3.327804 0.942041 1.177115 19 1 0 -3.223559 -1.568091 1.362372 20 1 0 -0.719764 -1.839227 0.785583 21 1 0 0.859808 3.769716 -1.629022 22 1 0 2.701440 3.167513 -3.094471 23 1 0 3.184445 2.688214 -0.669769 24 1 0 2.530198 -0.258920 -1.276107 25 1 0 -1.100366 -0.490340 1.866296 26 1 0 -2.851035 -1.691583 -0.363832 27 1 0 -4.487724 0.168695 0.086524 28 1 0 -3.108747 0.579034 -1.870988 29 1 0 1.038927 1.346760 0.483309 30 1 0 -0.572155 0.642362 0.814934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340395 0.000000 3 C 2.501471 1.499536 0.000000 4 C 2.866254 2.527203 1.536893 0.000000 5 C 2.527334 2.862861 2.527632 1.534273 0.000000 6 C 1.506219 2.505344 2.990684 2.528988 1.535789 7 C 1.706851 2.117929 3.591049 4.321282 4.219647 8 C 2.211438 1.700000 2.994576 4.083806 4.428933 9 C 3.698630 3.064497 4.133447 5.385356 5.884636 10 C 4.417537 4.146998 5.422208 6.605299 6.844979 11 C 4.232928 4.406273 5.821830 6.729981 6.743565 12 C 3.048819 3.600981 5.088141 5.792934 5.536746 13 H 3.305040 2.147031 1.108107 2.176641 3.476733 14 H 3.152262 2.920585 2.174503 1.106954 2.172975 15 H 3.467159 3.917099 3.490110 2.179697 1.104951 16 H 2.153876 3.311728 3.911437 3.479873 2.177743 17 H 4.207948 3.308041 4.118910 5.541562 6.161669 18 H 4.546966 4.297910 5.580884 6.823041 6.935192 19 H 5.139384 5.411026 6.856109 7.753529 7.658701 20 H 3.405949 4.216207 5.645645 6.099985 5.709531 21 H 3.118500 2.131647 1.110704 2.180190 2.918013 22 H 3.918647 3.464784 2.179433 1.104745 2.179463 23 H 2.915092 3.143658 2.780648 2.172766 1.107237 24 H 2.136098 3.118284 3.580714 2.916813 2.181499 25 H 3.370577 3.986027 5.475528 6.210541 5.773122 26 H 4.555113 4.703936 6.020674 6.825340 6.961613 27 H 5.472375 5.110670 6.287260 7.515260 7.864107 28 H 4.266999 3.608905 4.487579 5.634473 6.308478 29 H 1.070000 1.866826 2.959511 3.415186 2.794390 30 H 1.974807 2.386879 3.861938 4.692698 4.410290 6 7 8 9 10 6 C 0.000000 7 C 3.065559 0.000000 8 C 3.664716 1.340395 0.000000 9 C 5.162780 2.501470 1.499537 0.000000 10 C 5.883184 2.866255 2.527203 1.536892 0.000000 11 C 5.527530 2.527333 2.862863 2.527630 1.534274 12 C 4.209929 1.506218 2.505343 2.990681 2.528985 13 H 3.907293 4.045563 3.158398 4.001391 5.450188 14 H 2.782680 4.403442 4.185763 5.441542 6.685995 15 H 2.177282 5.124514 5.423076 6.889647 7.837161 16 H 1.108434 3.504352 4.337337 5.798592 6.296699 17 H 5.665553 3.305048 2.147035 1.108106 2.176642 18 H 6.015250 3.152265 2.920583 2.174504 1.106954 19 H 6.375080 3.467159 3.917100 3.490109 2.179698 20 H 4.251761 2.153879 3.311737 3.911443 3.479875 21 H 3.586536 4.210581 3.590256 4.592002 5.813313 22 H 3.490487 5.380341 5.040435 6.252478 7.537879 23 H 2.173558 4.590750 4.769863 6.173596 7.071072 24 H 1.109794 3.335735 4.002917 5.454473 6.162802 25 H 4.470286 2.136094 3.118267 3.580697 2.916797 26 H 5.752855 2.915087 3.143660 2.780643 2.172765 27 H 6.935092 3.918649 3.464786 2.179433 1.104746 28 H 5.623810 3.118486 2.131644 1.110705 2.180187 29 H 1.906254 2.117811 2.701433 4.059468 4.570898 30 H 3.315406 1.070000 1.862372 2.816832 2.906291 11 12 13 14 15 11 C 0.000000 12 C 1.535789 0.000000 13 H 5.988384 5.508846 0.000000 14 H 6.682886 5.827588 2.422110 0.000000 15 H 7.621376 6.367931 4.324462 2.519116 0.000000 16 H 5.823972 4.367387 4.902570 3.832841 2.583644 17 H 3.476735 3.907297 3.893404 5.739559 7.214960 18 H 2.172976 2.782676 5.744295 7.072195 7.967252 19 H 1.104951 2.177282 7.063813 7.731416 8.517308 20 H 2.177745 1.108433 6.096980 6.003903 6.393023 21 H 6.378437 5.643892 1.771005 3.077447 3.883045 22 H 7.766925 6.862946 2.587427 1.769991 2.498464 23 H 7.094037 5.861955 3.831131 3.088333 1.770255 24 H 5.614808 4.355318 4.301877 2.736474 2.433807 25 H 2.181497 1.109796 6.029307 6.414076 6.623343 26 H 1.107237 2.173560 6.053635 6.599454 7.768271 27 H 2.179464 3.490486 6.172100 7.539240 8.853906 28 H 2.917998 3.586521 4.126960 5.489893 7.241580 29 H 4.462550 3.187046 3.892914 3.948464 3.754842 30 H 2.752949 1.641417 4.460217 4.998252 5.369845 16 17 18 19 20 16 H 0.000000 17 H 6.311919 0.000000 18 H 6.293986 2.422120 0.000000 19 H 6.532825 4.324465 2.519117 0.000000 20 H 4.316514 4.902579 3.832835 2.583639 0.000000 21 H 4.314236 4.348389 5.779813 7.356256 6.307583 22 H 4.326422 6.272598 7.716927 8.797443 7.199090 23 H 2.425944 6.310187 6.990671 7.956647 6.152935 24 H 1.769828 6.100564 6.463497 6.463839 4.160551 25 H 4.395219 4.301866 2.736451 2.433811 1.769829 26 H 6.170001 3.831125 3.088333 1.770256 2.425957 27 H 7.383687 2.587422 1.769991 2.498465 4.326425 28 H 6.374150 1.771005 3.077449 3.883033 4.314232 29 H 2.049370 4.432034 4.439988 5.238119 3.651695 30 H 3.501741 3.395196 2.795457 3.495101 2.486148 21 22 23 24 25 21 H 0.000000 22 H 2.429362 0.000000 23 H 2.737471 2.518372 0.000000 24 H 4.375461 3.882810 3.079169 0.000000 25 H 5.848726 7.241742 5.907151 4.807208 0.000000 26 H 6.722859 7.867476 7.463459 5.642910 3.079172 27 H 6.671322 8.414019 8.110618 7.161763 3.882797 28 H 5.097884 6.477299 6.745059 5.731819 4.375437 29 H 3.219432 4.345067 2.780708 2.810275 3.140726 30 H 4.219453 5.690014 4.527902 3.848293 1.633212 26 27 28 29 30 26 H 0.000000 27 H 2.518374 0.000000 28 H 2.737451 2.429364 0.000000 29 H 5.008091 5.664728 4.830664 0.000000 30 H 3.468440 4.010813 3.694927 1.789340 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 -0.864513 -0.702958 -0.176449 2 6 0 -0.825848 0.633250 -0.274990 3 6 0 -2.040777 1.504639 -0.159938 4 6 0 -3.240834 0.769104 0.457225 5 6 0 -3.390711 -0.632294 -0.149087 6 6 0 -2.129553 -1.473747 0.096041 7 6 0 0.822994 -0.649349 0.074126 8 6 0 0.827841 0.690416 0.114937 9 6 0 2.082817 1.511112 0.125222 10 6 0 3.320425 0.706032 -0.301639 11 6 0 3.332508 -0.671973 0.372862 12 6 0 2.079245 -1.476883 -0.001441 13 1 0 -1.804662 2.404628 0.441869 14 1 0 -3.103280 0.688100 1.552608 15 1 0 -4.273767 -1.141820 0.276953 16 1 0 -2.159242 -2.387365 -0.530893 17 1 0 1.963767 2.391870 -0.536587 18 1 0 3.321450 0.582160 -1.401639 19 1 0 4.240913 -1.231495 0.085369 20 1 0 1.989973 -2.362635 0.658938 21 1 0 -2.306922 1.876386 -1.172180 22 1 0 -4.165164 1.354147 0.302947 23 1 0 -3.575201 -0.548677 -1.237639 24 1 0 -2.107087 -1.828198 1.147470 25 1 0 2.177233 -1.876000 -1.032339 26 1 0 3.378974 -0.547499 1.472098 27 1 0 4.240906 1.263233 -0.051230 28 1 0 2.232027 1.916911 1.148320 29 1 0 -0.828850 -0.983462 -1.208411 30 1 0 0.937370 -0.814376 -0.976866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2680688 0.5316752 0.4496411 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.633692332355 -1.328398356564 -0.333439824344 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 -1.560627061225 1.196669395790 -0.519656292431 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 -3.856509966063 2.843355696019 -0.302239469906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -6.124289340030 1.453395736201 0.864029563057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -6.407514977354 -1.194862826291 -0.281733662180 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.024272896302 -2.784978302073 0.181491298181 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 1.555233528342 -1.227090867336 0.140077328331 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 1.564393110257 1.304696774761 0.217199524566 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 33 - 36 3.935953495268 2.855587489968 0.236635808238 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 37 - 40 6.274694260264 1.334207617254 -0.570014586718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 41 - 44 6.297527043429 -1.269845274534 0.704606183431 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 45 - 48 3.929204356109 -2.790904904424 -0.002722257473 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 49 - 49 -3.410316647704 4.544087610591 0.835011902963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 50 - 50 -5.864348580175 1.300319994064 2.934003554594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 51 - 51 -8.076250117071 -2.157727295279 0.523365344743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 52 - 52 -4.080375487632 -4.511466254836 -1.003243060656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 53 - 53 3.710982411379 4.519979477688 -1.014002509823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 6.276630083710 1.100122848870 -2.648714096612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 8.014164336420 -2.327187565737 0.161324422564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 3.760504105319 -4.464732567027 1.245211547132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -4.359450402805 3.545856570508 -2.215100046181 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -7.871018708020 2.558966253334 0.572487634927 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 -6.756151205637 -1.036848787452 -2.338798804834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 -3.981817243847 -3.454793532309 2.168403847465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 4.114373422152 -3.545126325235 -1.950837274388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 6.385335308307 -1.034623498698 2.781861352330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 8.014151314593 2.387165064192 -0.096810068908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 4.217919748693 3.622436578871 2.170009842428 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 -1.566300039474 -1.858473213787 -2.283565734069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 1.771372379746 -1.538948430388 -1.846009530190 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 408.0531067235 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) = 0.271603448101 A.U. after 20 cycles NFock= 19 Conv=0.83D-08 -V/T= 1.0063 ********************************************************************** 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 -- -1.14920 -1.07982 -1.01619 -0.95626 -0.94268 Alpha occ. eigenvalues -- -0.89402 -0.81755 -0.77605 -0.74509 -0.73537 Alpha occ. eigenvalues -- -0.65514 -0.61220 -0.60457 -0.57818 -0.54631 Alpha occ. eigenvalues -- -0.53727 -0.52942 -0.52593 -0.51569 -0.49800 Alpha occ. eigenvalues -- -0.48323 -0.47579 -0.46561 -0.45791 -0.44555 Alpha occ. eigenvalues -- -0.43108 -0.42228 -0.41464 -0.39981 -0.39183 Alpha occ. eigenvalues -- -0.37390 -0.36724 -0.25150 Alpha virt. eigenvalues -- 0.02078 0.08363 0.11049 0.14337 0.14920 Alpha virt. eigenvalues -- 0.15648 0.15786 0.16374 0.16642 0.17415 Alpha virt. eigenvalues -- 0.17873 0.18190 0.19549 0.19700 0.20408 Alpha virt. eigenvalues -- 0.20947 0.21065 0.21656 0.21854 0.21999 Alpha virt. eigenvalues -- 0.22160 0.22756 0.23074 0.23244 0.23412 Alpha virt. eigenvalues -- 0.23654 0.23858 0.24062 0.24290 0.24509 Alpha virt. eigenvalues -- 0.24814 0.24873 0.26082 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14920 -1.07982 -1.01619 -0.95626 -0.94268 1 1 C 1S 0.37125 0.28714 -0.16806 0.07379 -0.18646 2 1PX 0.06754 -0.10853 -0.13718 0.01902 0.12390 3 1PY 0.07640 0.03652 -0.05968 0.08675 0.14859 4 1PZ -0.03836 -0.01753 0.02832 -0.00383 0.01433 5 2 C 1S 0.27914 0.22266 -0.10719 0.15988 0.16888 6 1PX 0.05656 -0.09263 -0.12824 0.03977 -0.06024 7 1PY -0.13562 -0.06984 0.10782 -0.01754 0.13172 8 1PZ 0.00954 0.00946 0.00176 0.01291 0.02088 9 3 C 1S 0.08596 0.23454 0.20453 0.05197 0.45458 10 1PX 0.02096 -0.01594 -0.08046 0.04466 -0.03492 11 1PY -0.04633 -0.07652 -0.02551 -0.00611 0.00374 12 1PZ 0.00176 0.01283 0.02354 -0.00477 0.02754 13 4 C 1S 0.07418 0.26993 0.32994 -0.05425 0.31386 14 1PX 0.02479 0.04737 0.01450 0.02272 0.06502 15 1PY -0.01841 -0.04586 -0.03773 0.02959 0.12798 16 1PZ -0.01412 -0.04071 -0.03651 0.00282 -0.02294 17 5 C 1S 0.09340 0.29971 0.31696 -0.10978 -0.14254 18 1PX 0.04023 0.07358 0.01899 0.00118 -0.07450 19 1PY 0.00342 0.02301 0.04721 0.00599 0.17169 20 1PZ 0.00317 0.01987 0.02878 -0.00734 0.01479 21 6 C 1S 0.15404 0.31075 0.15051 -0.07059 -0.44339 22 1PX 0.04628 0.00055 -0.09803 0.03622 -0.01681 23 1PY 0.04757 0.08053 0.03247 0.00779 0.02130 24 1PZ -0.02306 -0.02593 0.00473 -0.00030 0.02964 25 7 C 1S 0.45490 -0.11734 -0.20649 -0.09028 0.09608 26 1PX -0.00621 -0.14096 0.11030 -0.13067 0.03734 27 1PY 0.07609 0.00453 -0.05463 0.19078 0.03769 28 1PZ -0.08725 0.00979 0.04749 0.03028 -0.00885 29 8 C 1S 0.32637 -0.09665 -0.10848 0.26312 0.09557 30 1PX -0.01580 -0.11568 0.12190 0.05167 -0.03794 31 1PY -0.15251 0.00870 0.11807 0.08837 -0.03608 32 1PZ -0.04055 0.00035 0.02558 -0.00339 -0.00662 33 9 C 1S 0.14758 -0.20375 0.22294 0.45422 -0.05389 34 1PX -0.01933 -0.02747 0.08762 0.00505 -0.05150 35 1PY -0.06992 0.05861 -0.02545 -0.00717 -0.00487 36 1PZ -0.01224 0.01044 -0.01060 -0.01685 0.00558 37 10 C 1S 0.14806 -0.25144 0.34810 0.25194 -0.12304 38 1PX -0.04627 0.04364 -0.01871 -0.07213 -0.00788 39 1PY -0.03209 0.03659 -0.02736 0.13815 -0.00578 40 1PZ 0.01602 -0.02936 0.03692 0.00852 -0.00753 41 11 C 1S 0.17408 -0.26660 0.30656 -0.18892 -0.05655 42 1PX -0.06410 0.05215 -0.00031 0.07117 -0.02706 43 1PY 0.00805 -0.02446 0.05862 0.15639 -0.03807 44 1PZ -0.02824 0.03246 -0.02910 0.00324 0.00607 45 12 C 1S 0.27988 -0.25308 0.09060 -0.44907 0.06411 46 1PX -0.05772 -0.02342 0.11228 -0.00755 -0.03426 47 1PY 0.07871 -0.06067 0.02286 0.02481 0.00453 48 1PZ -0.02386 -0.00125 0.02476 0.00559 -0.00673 49 13 H 1S 0.02727 0.08000 0.08048 0.02597 0.21211 50 14 H 1S 0.03147 0.11066 0.13490 -0.02261 0.12800 51 15 H 1S 0.02913 0.10956 0.13309 -0.05352 -0.07172 52 16 H 1S 0.06128 0.11857 0.05480 -0.03591 -0.21847 53 17 H 1S 0.04840 -0.07167 0.08944 0.20794 -0.02458 54 18 H 1S 0.06634 -0.10479 0.14135 0.09976 -0.05077 55 19 H 1S 0.05866 -0.10069 0.12968 -0.09668 -0.02832 56 20 H 1S 0.09286 -0.08942 0.03583 -0.20684 0.02503 57 21 H 1S 0.03177 0.09229 0.08766 0.01945 0.19728 58 22 H 1S 0.02220 0.09787 0.13874 -0.02657 0.15246 59 23 H 1S 0.04088 0.12528 0.13099 -0.04555 -0.05711 60 24 H 1S 0.05473 0.11663 0.06470 -0.03291 -0.18521 61 25 H 1S 0.12994 -0.10635 0.02918 -0.21156 0.02964 62 26 H 1S 0.06740 -0.10720 0.12861 -0.07019 -0.02543 63 27 H 1S 0.04584 -0.09319 0.14941 0.12122 -0.06180 64 28 H 1S 0.05117 -0.07940 0.09737 0.19544 -0.02597 65 29 H 1S 0.19135 0.13504 -0.08322 0.01692 -0.11568 66 30 H 1S 0.26958 -0.07188 -0.10645 -0.09653 0.04380 6 7 8 9 10 O O O O O Eigenvalues -- -0.89402 -0.81755 -0.77605 -0.74509 -0.73537 1 1 C 1S 0.25075 0.00963 0.11447 0.25457 0.05491 2 1PX -0.06553 -0.15270 0.03998 -0.03541 0.02167 3 1PY 0.08070 -0.13399 -0.11080 0.00642 0.22409 4 1PZ -0.04285 -0.00061 -0.05956 -0.05970 -0.10262 5 2 C 1S 0.26219 -0.02014 -0.17140 -0.03594 0.26504 6 1PX -0.11347 -0.15819 -0.04469 0.02699 -0.07216 7 1PY -0.05278 0.12344 -0.08742 -0.21364 -0.05587 8 1PZ -0.00904 -0.01462 -0.03751 -0.00276 -0.05095 9 3 C 1S 0.20409 0.28059 -0.05090 -0.25090 -0.03893 10 1PX 0.10089 0.05306 -0.12550 -0.12862 0.16293 11 1PY -0.01459 0.06176 -0.00372 -0.11036 -0.09457 12 1PZ -0.02698 -0.02958 0.03588 0.08475 -0.10194 13 4 C 1S -0.17369 -0.16684 0.18420 0.30025 -0.20716 14 1PX 0.10393 0.13168 -0.03728 -0.09639 -0.00687 15 1PY 0.10166 0.11521 0.05863 0.01619 -0.17127 16 1PZ -0.00404 -0.01804 0.03770 0.09974 -0.11870 17 5 C 1S -0.32233 -0.22657 -0.12103 -0.15878 0.29439 18 1PX 0.06686 0.12425 -0.00385 0.00075 -0.11169 19 1PY -0.01403 -0.09225 0.09876 0.18904 -0.00560 20 1PZ -0.02529 -0.01756 0.02968 0.07436 -0.11536 21 6 C 1S -0.01003 0.24722 -0.05936 -0.11886 -0.27430 22 1PX 0.15667 0.09133 0.11203 0.18876 -0.11325 23 1PY 0.01542 -0.06874 0.00413 0.08656 0.16142 24 1PZ -0.02090 -0.00402 -0.01349 -0.01066 -0.09497 25 7 C 1S -0.21282 -0.06029 0.10022 -0.16503 -0.15608 26 1PX -0.11084 0.13480 -0.00718 -0.07685 -0.00933 27 1PY -0.05380 -0.16286 -0.21439 -0.08116 -0.15023 28 1PZ 0.02558 -0.00784 -0.11881 0.03154 -0.03676 29 8 C 1S -0.23122 -0.06896 -0.31667 -0.06851 -0.17033 30 1PX -0.13181 0.13700 0.00123 0.04801 -0.06522 31 1PY 0.02761 0.15225 -0.07442 0.15129 0.12841 32 1PZ -0.00103 0.01422 -0.04249 0.02693 -0.03215 33 9 C 1S -0.21035 0.27687 -0.08234 0.22349 0.10578 34 1PX 0.11348 -0.03926 0.23417 -0.05328 0.07683 35 1PY 0.00353 0.08243 0.00890 0.12320 0.11611 36 1PZ -0.00850 0.01355 -0.08872 0.06127 -0.02763 37 10 C 1S 0.20197 -0.15045 0.34029 -0.20320 0.03293 38 1PX 0.11037 -0.12011 0.06802 -0.07922 -0.01259 39 1PY -0.10730 0.11960 0.12940 0.02814 0.10547 40 1PZ 0.01769 -0.00464 -0.12052 0.08117 -0.04476 41 11 C 1S 0.33069 -0.20055 -0.30440 0.10565 -0.11289 42 1PX 0.08591 -0.11972 -0.01524 -0.00938 -0.04713 43 1PY 0.02973 -0.09315 0.14376 -0.13424 -0.06289 44 1PZ -0.00993 -0.00050 -0.12107 0.07991 -0.04249 45 12 C 1S -0.04983 0.25512 0.02391 0.08828 0.18384 46 1PX 0.15850 -0.06588 -0.20398 0.11879 0.01460 47 1PY -0.01352 -0.08422 -0.03379 -0.09407 -0.14605 48 1PZ 0.03280 -0.02614 -0.12145 0.05431 -0.04695 49 13 H 1S 0.08824 0.15135 -0.03036 -0.15532 -0.07487 50 14 H 1S -0.07747 -0.07916 0.09796 0.18390 -0.15900 51 15 H 1S -0.17727 -0.13866 -0.07317 -0.10809 0.16240 52 16 H 1S -0.00822 0.14314 -0.02577 -0.09586 -0.17116 53 17 H 1S -0.09504 0.15845 -0.01810 0.14043 0.10816 54 18 H 1S 0.08738 -0.07118 0.21688 -0.14186 0.03682 55 19 H 1S 0.18183 -0.11987 -0.17020 0.07248 -0.04886 56 20 H 1S -0.00976 0.14431 -0.00869 0.09857 0.13414 57 21 H 1S 0.08780 0.14404 -0.02576 -0.16305 -0.00325 58 22 H 1S -0.09669 -0.10198 0.11659 0.18146 -0.13628 59 23 H 1S -0.13706 -0.10616 -0.06628 -0.10801 0.21185 60 24 H 1S -0.01891 0.11897 -0.03380 -0.07349 -0.20893 61 25 H 1S -0.02791 0.14241 0.07794 0.03530 0.14386 62 26 H 1S 0.14577 -0.09704 -0.19802 0.08748 -0.08029 63 27 H 1S 0.11437 -0.09105 0.20914 -0.11216 0.03502 64 28 H 1S -0.08697 0.14295 -0.06580 0.15646 0.06360 65 29 H 1S 0.11852 0.03233 0.11127 0.14149 0.04770 66 30 H 1S -0.10968 0.01912 0.15439 -0.08225 -0.01586 11 12 13 14 15 O O O O O Eigenvalues -- -0.65514 -0.61220 -0.60457 -0.57818 -0.54631 1 1 C 1S -0.09962 0.00859 -0.03888 0.08044 -0.00405 2 1PX -0.06618 0.02183 0.27312 0.00502 -0.05699 3 1PY 0.22032 0.08298 -0.03628 -0.06076 -0.06135 4 1PZ 0.22611 0.17012 0.02215 0.03685 0.21284 5 2 C 1S 0.26148 0.04356 0.01203 -0.08349 -0.15823 6 1PX 0.05222 -0.11851 0.20342 0.12985 -0.01813 7 1PY 0.01689 -0.03424 0.06588 -0.06661 -0.03481 8 1PZ 0.12832 0.08396 0.01758 0.03047 0.08733 9 3 C 1S -0.11792 0.00923 0.03699 0.00846 0.02720 10 1PX 0.14413 0.06922 0.02001 -0.15363 -0.20038 11 1PY -0.14101 -0.08278 0.21760 0.12500 -0.12286 12 1PZ 0.13271 0.04427 0.03680 -0.06487 -0.05336 13 4 C 1S 0.07571 -0.03053 -0.01384 -0.00317 0.00555 14 1PX 0.03564 0.09042 -0.12176 -0.11942 0.19752 15 1PY -0.07874 -0.08841 0.10064 0.14988 -0.08861 16 1PZ 0.19066 0.03595 0.09404 -0.15946 -0.26940 17 5 C 1S -0.08213 0.02460 0.00572 -0.00775 0.03619 18 1PX 0.09279 0.03921 -0.18105 -0.07608 0.25926 19 1PY -0.02587 -0.00647 -0.14706 0.03340 0.19726 20 1PZ 0.21725 0.09115 0.06273 -0.20823 -0.10559 21 6 C 1S 0.12277 -0.00187 0.02761 0.00004 0.03711 22 1PX -0.07587 -0.03750 -0.08883 0.11551 0.04789 23 1PY -0.00079 0.08267 -0.24259 -0.06560 0.22783 24 1PZ 0.22602 0.13841 0.08727 -0.12862 0.08621 25 7 C 1S -0.11234 0.21233 0.04175 -0.02051 0.11044 26 1PX 0.01016 0.04765 -0.25212 -0.07828 -0.05509 27 1PY 0.09366 -0.13411 -0.08600 0.14419 0.05022 28 1PZ 0.11604 0.16133 -0.08648 0.31908 0.02021 29 8 C 1S 0.13376 -0.19014 -0.05572 0.16722 0.07571 30 1PX -0.14289 -0.03666 -0.23714 -0.04692 0.01034 31 1PY 0.03321 -0.16007 0.03353 -0.07724 -0.05876 32 1PZ 0.01711 0.12392 -0.04415 0.11329 0.05571 33 9 C 1S -0.06777 0.02471 0.05145 -0.06515 -0.00190 34 1PX -0.01485 0.25412 0.06228 0.02189 -0.11179 35 1PY -0.02385 0.05236 0.30520 -0.11579 0.16916 36 1PZ -0.07817 0.20291 0.01897 -0.00147 0.04799 37 10 C 1S 0.10793 0.01180 -0.03896 0.10178 -0.04488 38 1PX 0.04106 0.03465 0.20096 0.04876 0.25850 39 1PY 0.04178 0.15724 0.14691 0.13762 0.05688 40 1PZ -0.15723 0.28538 0.02676 -0.07626 -0.07139 41 11 C 1S -0.12781 -0.01147 0.02891 -0.10835 -0.01595 42 1PX -0.07289 -0.06563 0.25074 -0.14016 0.31476 43 1PY -0.06211 0.13813 -0.11962 -0.06826 -0.12622 44 1PZ -0.13376 0.30023 0.08051 0.07111 -0.05932 45 12 C 1S 0.17333 0.00327 -0.02569 0.14054 -0.03907 46 1PX 0.08298 -0.23235 -0.01306 0.08423 -0.07268 47 1PY -0.14967 0.05740 -0.22457 -0.22873 -0.13265 48 1PZ -0.02145 0.26768 -0.03709 0.32737 -0.10144 49 13 H 1S -0.06117 -0.01513 0.15174 0.02628 -0.10771 50 14 H 1S 0.16280 0.02172 0.04255 -0.12455 -0.15852 51 15 H 1S -0.02418 0.01661 0.16196 -0.02791 -0.22287 52 16 H 1S -0.02338 -0.09819 0.11726 0.08516 -0.15185 53 17 H 1S -0.01179 -0.05810 0.17518 -0.09376 0.08226 54 18 H 1S 0.14732 -0.19683 -0.04325 0.08533 0.02547 55 19 H 1S -0.05548 -0.14003 0.18032 -0.12063 0.23504 56 20 H 1S 0.14473 0.08932 0.09327 0.32236 0.01636 57 21 H 1S -0.18390 -0.05232 0.04209 0.09906 0.05033 58 22 H 1S -0.02665 -0.09924 0.08903 0.13699 -0.12132 59 23 H 1S -0.18847 -0.05393 -0.02396 0.14651 0.06907 60 24 H 1S 0.19172 0.06737 0.11960 -0.06640 0.02189 61 25 H 1S 0.13177 -0.19706 0.06976 -0.08589 0.08049 62 26 H 1S -0.14842 0.20078 0.06603 -0.01068 -0.04801 63 27 H 1S 0.06363 0.12099 0.14821 0.11403 0.14037 64 28 H 1S -0.08303 0.16940 0.11707 -0.05682 0.06285 65 29 H 1S -0.24289 -0.12907 -0.01093 0.01558 -0.14390 66 30 H 1S -0.13706 -0.03332 0.07620 -0.26592 0.03038 16 17 18 19 20 O O O O O Eigenvalues -- -0.53727 -0.52942 -0.52593 -0.51569 -0.49800 1 1 C 1S -0.09485 0.16620 0.14780 -0.02913 0.04200 2 1PX -0.05469 0.01465 -0.02747 0.08969 -0.05498 3 1PY 0.03967 -0.03792 -0.16843 0.17743 -0.04368 4 1PZ -0.12360 0.18640 -0.00442 0.09645 0.19114 5 2 C 1S 0.09196 -0.08241 -0.19831 -0.05529 0.13048 6 1PX 0.02388 0.01337 0.00977 0.05328 -0.09565 7 1PY 0.06377 -0.10085 -0.00962 -0.19457 0.10880 8 1PZ 0.00325 0.05281 0.13359 0.10729 0.14994 9 3 C 1S -0.04577 0.03983 0.06233 0.00900 -0.03257 10 1PX 0.04352 -0.04582 0.05522 -0.20060 0.21131 11 1PY -0.09161 0.18963 0.24886 0.01274 -0.09554 12 1PZ 0.07076 -0.14748 0.38541 0.22035 0.14524 13 4 C 1S 0.05225 -0.07955 -0.07990 0.00479 0.00159 14 1PX -0.00607 -0.15813 0.23080 0.16819 -0.14810 15 1PY 0.07080 -0.02806 -0.05120 0.21205 0.07489 16 1PZ 0.05062 -0.12049 0.27929 -0.02582 -0.01546 17 5 C 1S -0.04090 0.03268 0.10600 -0.00197 -0.02933 18 1PX 0.07231 -0.23242 -0.01481 0.13279 -0.20850 19 1PY -0.01596 0.03298 -0.15361 -0.13446 0.08154 20 1PZ -0.13127 0.14249 0.03545 -0.22271 -0.23921 21 6 C 1S 0.02306 -0.02999 -0.08690 0.02776 -0.00760 22 1PX -0.05897 0.18077 0.04341 -0.17238 0.23814 23 1PY -0.10263 0.07990 0.27557 -0.04319 -0.14027 24 1PZ -0.23204 0.33439 -0.10686 -0.10617 -0.06577 25 7 C 1S -0.11172 -0.04375 0.02036 0.01800 0.13220 26 1PX 0.05742 -0.12236 -0.05956 -0.09805 0.10301 27 1PY 0.05857 0.01550 -0.00890 0.13046 -0.19411 28 1PZ -0.04282 0.06059 0.08194 0.01733 0.16112 29 8 C 1S 0.13477 -0.02712 0.06168 -0.16987 -0.04813 30 1PX -0.01840 0.03047 0.08292 -0.12993 -0.05633 31 1PY 0.08114 -0.00650 0.03169 -0.23181 0.07288 32 1PZ 0.08440 0.11144 0.09877 0.03730 0.12906 33 9 C 1S -0.04358 0.02752 -0.00710 0.04770 -0.00211 34 1PX -0.05038 0.04769 -0.10785 0.31496 -0.13665 35 1PY -0.13179 -0.10741 -0.06081 0.13495 0.22763 36 1PZ 0.40727 0.26378 0.06099 0.04709 0.10466 37 10 C 1S 0.04457 0.02009 0.01297 -0.02744 -0.02845 38 1PX 0.22727 -0.08256 0.05325 -0.20895 0.11144 39 1PY -0.03665 -0.14609 -0.04458 0.03498 -0.21129 40 1PZ 0.30711 0.12613 -0.06537 0.02639 -0.15727 41 11 C 1S -0.07055 -0.00311 -0.01970 0.04047 0.03584 42 1PX 0.08053 -0.07640 0.05976 -0.17483 0.01336 43 1PY 0.19396 0.09511 -0.01687 -0.11056 0.02961 44 1PZ -0.06173 -0.22877 -0.06221 -0.15318 -0.19642 45 12 C 1S 0.04472 0.02786 -0.00087 0.01596 0.01229 46 1PX -0.04834 0.11952 -0.00766 0.24443 -0.15871 47 1PY -0.14994 0.00252 -0.07784 0.14998 0.24580 48 1PZ -0.23788 -0.20697 0.04239 -0.13187 0.07832 49 13 H 1S -0.04073 0.06440 0.33336 0.06551 0.01907 50 14 H 1S 0.05353 -0.13063 0.17756 -0.01201 -0.02713 51 15 H 1S -0.09373 0.18061 0.12346 -0.09683 0.01250 52 16 H 1S 0.16822 -0.20392 -0.16590 0.08681 0.10748 53 17 H 1S -0.26444 -0.16360 -0.05527 0.05605 0.10069 54 18 H 1S -0.18923 -0.06746 0.05552 -0.03491 0.11727 55 19 H 1S -0.04698 -0.03885 0.04460 -0.01490 0.05442 56 20 H 1S 0.00754 -0.08322 0.06298 -0.15140 -0.09495 57 21 H 1S -0.09533 0.16706 -0.16840 -0.10180 -0.17083 58 22 H 1S 0.05170 0.05721 -0.22941 -0.01578 0.12573 59 23 H 1S 0.06093 -0.05295 0.01702 0.13076 0.18530 60 24 H 1S -0.11954 0.19114 -0.17311 -0.05042 -0.01316 61 25 H 1S 0.21800 0.15958 -0.00918 0.07290 -0.12820 62 26 H 1S -0.05589 -0.15317 -0.05163 -0.10203 -0.11956 63 27 H 1S 0.19640 -0.07262 0.01174 -0.12552 -0.05206 64 28 H 1S 0.20190 0.15918 0.01055 0.11715 0.11646 65 29 H 1S 0.04034 -0.05292 0.10311 -0.11820 -0.10282 66 30 H 1S 0.00690 -0.05532 -0.04349 -0.02682 -0.04229 21 22 23 24 25 O O O O O Eigenvalues -- -0.48323 -0.47579 -0.46561 -0.45791 -0.44555 1 1 C 1S -0.03930 -0.01922 0.02006 0.03995 0.02010 2 1PX 0.00652 -0.14587 -0.21793 -0.22038 0.02806 3 1PY 0.00068 -0.26955 0.09830 0.17991 0.00281 4 1PZ -0.22422 0.04194 0.01812 0.06119 -0.10333 5 2 C 1S -0.03293 0.00751 0.01290 0.02274 -0.04793 6 1PX -0.08232 -0.03405 0.15276 -0.25200 -0.05114 7 1PY -0.00329 0.28282 -0.09186 -0.17327 -0.08189 8 1PZ -0.14002 0.02564 -0.00934 0.00940 0.01118 9 3 C 1S 0.01360 -0.00771 -0.06439 -0.00301 0.07021 10 1PX 0.00439 0.29216 -0.01978 0.01491 -0.21381 11 1PY -0.02247 0.02335 0.28560 -0.06776 -0.21954 12 1PZ -0.25005 0.01646 -0.04873 0.00801 0.18155 13 4 C 1S 0.01059 0.00458 -0.04277 -0.05438 0.01142 14 1PX -0.00780 -0.11309 -0.24600 -0.12382 0.32183 15 1PY -0.10879 -0.24382 0.13748 0.29485 0.06630 16 1PZ 0.11821 0.04624 0.03806 0.07949 -0.14684 17 5 C 1S -0.01308 0.01659 0.00750 -0.05633 -0.01428 18 1PX 0.04188 -0.08378 0.17138 -0.19890 -0.30163 19 1PY -0.07110 0.26043 -0.13441 -0.27686 -0.00846 20 1PZ 0.25833 -0.02780 -0.00791 -0.04561 0.04260 21 6 C 1S -0.01581 0.00194 0.06767 -0.00439 -0.07729 22 1PX -0.13251 0.29936 -0.06025 0.04856 0.10871 23 1PY -0.01404 0.02245 0.31504 0.04849 -0.20906 24 1PZ -0.12146 -0.07277 -0.00405 0.00348 0.16387 25 7 C 1S 0.08792 0.00160 -0.06257 0.02673 -0.07262 26 1PX 0.09799 0.00380 0.20216 0.20284 0.04311 27 1PY 0.11879 0.23880 0.02057 0.09420 0.05500 28 1PZ 0.13877 -0.04052 -0.03436 0.02601 -0.07212 29 8 C 1S -0.03502 0.03044 0.04640 -0.02231 0.05188 30 1PX 0.03086 -0.10221 -0.09763 0.25946 0.08194 31 1PY -0.18314 -0.20579 0.06639 -0.13367 0.07192 32 1PZ 0.10947 -0.03226 -0.05414 0.02852 -0.00408 33 9 C 1S -0.01355 -0.02081 -0.07211 0.03291 -0.05412 34 1PX 0.02708 0.24485 -0.13680 0.04782 -0.19335 35 1PY 0.17460 0.02238 0.23770 -0.18956 0.06167 36 1PZ 0.27266 -0.07659 -0.07259 -0.07158 0.00410 37 10 C 1S -0.03631 -0.02086 -0.02397 -0.04255 -0.02060 38 1PX 0.17017 -0.01859 0.29744 -0.02031 0.29203 39 1PY 0.03699 0.30831 0.03088 0.26201 0.12254 40 1PZ -0.15358 0.09139 0.05772 -0.01586 -0.01903 41 11 C 1S -0.01698 -0.00857 0.01144 -0.05100 -0.00678 42 1PX -0.03232 -0.08439 -0.20776 0.29019 -0.24352 43 1PY -0.24428 -0.21499 0.05614 -0.22899 -0.08005 44 1PZ -0.24470 0.07303 0.08424 0.06410 0.11359 45 12 C 1S 0.02813 0.00731 0.07391 -0.03433 0.04615 46 1PX 0.10488 0.22152 0.02404 -0.11398 0.17901 47 1PY 0.16926 0.07469 0.24251 -0.01794 0.16622 48 1PZ 0.16105 -0.14603 -0.05922 -0.10144 -0.03038 49 13 H 1S -0.10816 0.06533 0.12090 -0.04124 -0.06243 50 14 H 1S 0.09361 0.03899 -0.02493 0.00201 -0.07768 51 15 H 1S 0.06873 -0.04139 -0.05808 0.18374 0.20488 52 16 H 1S 0.05532 0.01346 -0.16668 -0.03905 0.02050 53 17 H 1S -0.02669 0.01687 0.15360 -0.07423 0.02342 54 18 H 1S 0.08998 -0.10481 -0.05846 -0.03390 -0.00602 55 19 H 1S 0.11516 0.01183 -0.17069 0.24500 -0.15948 56 20 H 1S -0.02296 -0.12223 -0.14019 -0.04966 -0.10680 57 21 H 1S 0.16885 -0.06109 0.07654 -0.02751 -0.11081 58 22 H 1S -0.04648 -0.02967 0.19246 0.16845 -0.16745 59 23 H 1S -0.20231 0.05410 -0.02080 0.01221 -0.00278 60 24 H 1S -0.09134 -0.05241 -0.04529 -0.01236 0.13156 61 25 H 1S -0.14477 0.10537 0.01529 0.05297 0.01469 62 26 H 1S -0.20770 0.02759 0.06626 0.00919 0.06956 63 27 H 1S 0.07812 0.11457 0.20601 0.06582 0.23423 64 28 H 1S 0.22779 -0.03389 -0.03612 -0.08252 -0.02788 65 29 H 1S 0.14031 0.01496 -0.03995 -0.07587 0.09098 66 30 H 1S -0.07594 0.01723 0.00385 -0.00312 0.02409 26 27 28 29 30 O O O O O Eigenvalues -- -0.43108 -0.42228 -0.41464 -0.39981 -0.39183 1 1 C 1S 0.03596 0.03681 0.01029 -0.05653 0.06800 2 1PX -0.03303 -0.04551 0.05974 -0.08882 0.12858 3 1PY -0.02584 -0.02536 -0.03361 -0.25690 -0.22088 4 1PZ 0.08450 0.17545 0.04313 -0.12473 0.26267 5 2 C 1S -0.03979 -0.04351 -0.00359 0.00035 0.03690 6 1PX -0.03419 -0.04537 0.00353 -0.09118 0.09053 7 1PY -0.04072 -0.02784 0.01911 0.28524 0.21290 8 1PZ 0.00666 0.07726 -0.10743 -0.06358 0.13063 9 3 C 1S 0.02751 0.01618 -0.02595 0.02672 0.02114 10 1PX -0.08984 -0.06200 -0.00281 0.06007 -0.05231 11 1PY -0.07218 -0.05571 -0.02083 -0.28496 -0.20530 12 1PZ -0.12622 -0.21071 -0.27715 0.06537 -0.10453 13 4 C 1S 0.00215 -0.00466 -0.02257 -0.00714 0.01632 14 1PX 0.12110 0.06049 0.10742 -0.01097 0.03165 15 1PY -0.02467 -0.02051 0.05019 0.30514 0.16509 16 1PZ 0.09600 0.14713 0.44769 -0.05676 -0.03507 17 5 C 1S -0.01292 -0.01575 -0.02705 -0.01638 0.01057 18 1PX -0.12733 -0.08577 -0.01493 -0.01420 0.05686 19 1PY -0.06052 -0.08668 -0.07191 -0.25806 -0.22931 20 1PZ 0.07662 0.05969 -0.42667 -0.02504 0.10773 21 6 C 1S -0.02289 -0.00469 -0.02544 0.01668 0.03104 22 1PX 0.09118 0.08793 0.05757 0.00530 -0.01704 23 1PY -0.04794 -0.00143 0.00928 0.23544 0.17967 24 1PZ -0.16160 -0.21976 0.23610 0.13023 -0.20047 25 7 C 1S 0.05460 0.01680 -0.00404 0.00402 0.04886 26 1PX -0.00377 -0.07615 -0.06045 -0.04707 -0.22652 27 1PY 0.06317 0.07332 -0.02938 0.23004 -0.28302 28 1PZ 0.20204 0.10286 -0.06516 -0.10985 -0.05295 29 8 C 1S 0.01191 0.00170 -0.00013 0.01441 0.06209 30 1PX -0.00318 -0.04249 0.03807 -0.08587 -0.11994 31 1PY -0.10526 -0.08098 0.04805 -0.19774 0.28678 32 1PZ -0.00657 0.12237 -0.05867 -0.06137 0.00312 33 9 C 1S 0.00955 -0.03124 0.00164 -0.02884 0.02174 34 1PX -0.01627 -0.03936 -0.04392 0.07572 -0.01138 35 1PY 0.14431 0.13866 -0.03827 0.19339 -0.19908 36 1PZ -0.36249 0.08439 0.03340 0.04508 -0.00035 37 10 C 1S 0.01058 -0.01952 0.00245 0.01066 0.02495 38 1PX 0.05658 -0.02558 0.05051 -0.01886 -0.03540 39 1PY -0.14226 -0.10065 0.02817 -0.18861 0.17324 40 1PZ 0.38478 -0.28283 0.01788 -0.01181 0.05933 41 11 C 1S 0.03140 -0.00473 0.00305 0.00881 0.02314 42 1PX 0.04392 -0.03516 -0.06617 -0.02594 -0.10923 43 1PY 0.23128 0.14354 -0.04903 0.16154 -0.18177 44 1PZ -0.25406 0.35557 -0.03395 -0.02315 -0.05576 45 12 C 1S 0.04285 -0.01688 0.00044 -0.03924 0.00816 46 1PX -0.04566 -0.03543 0.07661 0.07491 0.09509 47 1PY -0.05157 -0.07950 0.02518 -0.20336 0.15847 48 1PZ -0.02667 -0.28213 0.05836 0.08678 0.03859 49 13 H 1S -0.10318 -0.13256 -0.15090 -0.14145 -0.18855 50 14 H 1S 0.08851 0.12019 0.36570 -0.07204 -0.03041 51 15 H 1S 0.12484 0.10152 -0.11573 0.09685 0.09731 52 16 H 1S 0.09273 0.09935 -0.13427 -0.22527 -0.01355 53 17 H 1S 0.27512 0.03842 -0.03771 0.08665 -0.12347 54 18 H 1S -0.29942 0.24070 -0.01706 0.03620 -0.05545 55 19 H 1S 0.00481 -0.16558 -0.01666 -0.08231 0.02956 56 20 H 1S 0.04682 -0.09259 0.00775 0.15790 -0.09133 57 21 H 1S 0.10523 0.16287 0.19704 -0.12877 0.04473 58 22 H 1S -0.10405 -0.07045 -0.11772 0.15209 0.06984 59 23 H 1S -0.05344 -0.04921 0.34178 -0.00510 -0.11198 60 24 H 1S -0.12087 -0.16913 0.17616 0.04971 -0.19331 61 25 H 1S 0.04627 0.24390 -0.04838 -0.02079 -0.06928 62 26 H 1S -0.16993 0.30443 -0.03336 0.00166 -0.05721 63 27 H 1S 0.05595 -0.12592 0.05339 -0.09396 0.07985 64 28 H 1S -0.22667 0.08895 0.00954 0.08604 -0.05091 65 29 H 1S -0.04889 -0.11270 -0.01608 0.12318 -0.11121 66 30 H 1S -0.13678 -0.04965 0.03666 0.06150 0.07017 31 32 33 34 35 O O O V V Eigenvalues -- -0.37390 -0.36724 -0.25150 0.02078 0.08363 1 1 C 1S 0.04281 -0.05459 -0.02349 -0.12712 0.26049 2 1PX 0.30143 -0.15749 -0.06187 -0.13486 0.42375 3 1PY -0.10844 -0.08575 0.05459 0.08563 -0.22020 4 1PZ -0.19544 -0.20552 -0.16119 -0.03661 0.29191 5 2 C 1S -0.02641 0.10422 -0.13267 0.07671 0.08458 6 1PX -0.14642 0.37676 -0.12012 -0.01002 0.09934 7 1PY 0.11192 0.10003 -0.04085 -0.00373 -0.01094 8 1PZ -0.02671 -0.06294 0.63585 -0.55359 -0.17850 9 3 C 1S 0.01181 -0.02010 0.01088 -0.04396 0.00545 10 1PX 0.16146 -0.22289 0.01300 -0.04701 0.05882 11 1PY -0.08134 -0.00437 -0.01437 0.05834 -0.01198 12 1PZ 0.02567 0.00319 -0.10032 0.02443 -0.01513 13 4 C 1S 0.00197 0.02465 -0.02944 0.01528 0.03778 14 1PX -0.09912 0.18945 -0.06494 0.04128 0.04034 15 1PY 0.04580 0.06178 -0.03696 0.03799 0.00157 16 1PZ -0.01699 -0.01594 0.03827 -0.01040 -0.03265 17 5 C 1S 0.01619 -0.00402 -0.01706 -0.00764 0.06628 18 1PX 0.16607 -0.08808 -0.00342 -0.02940 0.11873 19 1PY -0.04397 -0.02053 0.00661 0.03133 -0.08974 20 1PZ -0.05184 -0.01148 -0.01758 0.00204 0.02024 21 6 C 1S -0.03694 -0.00546 -0.04316 0.06869 -0.07243 22 1PX -0.24720 0.10490 -0.08768 0.11273 -0.00834 23 1PY -0.00606 0.04710 -0.05435 0.06998 -0.08693 24 1PZ 0.15587 0.09758 0.05202 -0.02781 0.02936 25 7 C 1S 0.11035 -0.06164 -0.07751 0.10277 -0.29003 26 1PX -0.14787 0.28975 0.09284 -0.14091 0.35824 27 1PY -0.09209 -0.09076 0.05625 -0.08259 0.27846 28 1PZ 0.44527 0.22085 -0.20930 -0.04752 -0.23607 29 8 C 1S -0.00388 0.12646 0.08972 0.02653 -0.04129 30 1PX 0.10956 -0.36854 -0.17641 -0.06146 0.11139 31 1PY -0.00678 0.09756 0.10108 0.06797 0.01670 32 1PZ 0.24374 0.03385 0.50858 0.65388 0.26656 33 9 C 1S 0.01317 -0.02040 -0.02938 -0.01565 -0.03204 34 1PX -0.08243 0.21571 0.05323 -0.01747 0.06628 35 1PY -0.04062 -0.00106 0.03161 0.01437 0.04297 36 1PZ -0.13022 0.01173 -0.07860 -0.02656 0.00280 37 10 C 1S -0.01297 0.01340 0.02862 0.03584 -0.02193 38 1PX 0.02748 -0.17458 -0.06022 -0.04968 0.00963 39 1PY 0.06580 0.07680 0.02303 0.02608 0.03085 40 1PZ 0.00411 -0.01947 0.03014 0.02329 -0.02158 41 11 C 1S 0.00321 -0.01368 0.00667 0.02446 -0.04802 42 1PX -0.01375 0.15766 0.00223 -0.03991 0.09762 43 1PY -0.01077 -0.02220 0.00725 -0.01850 0.08749 44 1PZ 0.06641 0.01949 -0.01477 -0.01524 0.02291 45 12 C 1S 0.03607 0.05937 -0.02432 -0.07918 0.11385 46 1PX -0.00728 -0.26704 0.01771 0.09919 -0.08705 47 1PY 0.08851 0.13922 -0.02510 -0.07728 0.13406 48 1PZ -0.23803 -0.09224 0.05388 0.00438 0.01539 49 13 H 1S -0.00823 -0.05559 -0.06930 0.06065 0.01425 50 14 H 1S -0.02693 0.02098 0.01911 -0.00029 -0.00182 51 15 H 1S -0.11060 0.06773 -0.02449 0.02940 -0.01981 52 16 H 1S -0.09163 -0.09129 -0.00999 0.00294 0.00828 53 17 H 1S 0.05766 -0.03950 0.05651 0.06567 0.03161 54 18 H 1S -0.01924 0.01885 -0.01724 -0.00468 0.00127 55 19 H 1S -0.01547 0.12099 0.00670 -0.01386 0.03539 56 20 H 1S -0.17162 -0.09679 0.04445 0.00612 0.06822 57 21 H 1S -0.07054 0.03266 0.11406 -0.08570 -0.02295 58 22 H 1S 0.10063 -0.09833 0.01265 -0.01929 0.01769 59 23 H 1S 0.03092 0.02247 0.01322 -0.00504 0.00565 60 24 H 1S 0.10959 0.06944 0.04377 0.00420 -0.06059 61 25 H 1S 0.19513 0.04438 -0.05793 -0.02014 -0.03319 62 26 H 1S 0.06121 0.01343 -0.01431 -0.00316 -0.00879 63 27 H 1S 0.04369 -0.09454 -0.01702 -0.00457 -0.02124 64 28 H 1S -0.11819 0.02310 -0.09054 -0.10906 -0.05249 65 29 H 1S 0.21542 0.14552 0.17228 -0.14997 -0.01863 66 30 H 1S -0.23739 -0.15141 0.18653 0.22074 -0.07182 36 37 38 39 40 V V V V V Eigenvalues -- 0.11049 0.14337 0.14920 0.15648 0.15786 1 1 C 1S -0.03940 0.05040 -0.07892 -0.15174 -0.11637 2 1PX 0.03560 -0.04723 0.07918 0.12982 0.15747 3 1PY 0.08623 -0.03769 0.13241 0.05387 0.12064 4 1PZ -0.03229 0.10052 -0.12564 -0.20342 -0.19983 5 2 C 1S 0.28185 0.00405 0.00732 -0.00735 -0.09173 6 1PX 0.41109 -0.03507 0.04869 0.04815 -0.04828 7 1PY 0.27251 -0.02529 0.10143 -0.12056 -0.05392 8 1PZ 0.22363 -0.02275 0.07753 0.06054 0.00913 9 3 C 1S -0.09487 0.00296 -0.03731 0.04939 0.03116 10 1PX -0.03629 -0.03040 0.03811 -0.00606 0.05943 11 1PY 0.12329 -0.00966 0.06956 -0.11030 -0.03634 12 1PZ -0.01671 0.00804 -0.01755 0.02405 -0.00240 13 4 C 1S 0.04309 0.00229 -0.02193 0.06564 -0.04924 14 1PX 0.09843 -0.02486 0.06631 -0.05484 0.00848 15 1PY 0.09316 -0.04066 0.15983 -0.33308 0.07946 16 1PZ -0.04127 -0.00167 0.02183 -0.07533 0.04909 17 5 C 1S 0.02144 -0.00869 0.01570 0.04474 0.02316 18 1PX 0.01246 -0.01064 -0.02729 0.33341 0.03633 19 1PY 0.04004 -0.03001 0.16155 -0.47651 0.08542 20 1PZ 0.01720 -0.00654 0.03030 -0.05189 0.02226 21 6 C 1S 0.04505 -0.04627 0.09621 -0.06223 0.09944 22 1PX 0.09361 -0.08795 0.09644 0.53236 0.21553 23 1PY 0.06385 -0.05548 0.15059 -0.15637 0.14418 24 1PZ -0.02218 0.02941 -0.05568 -0.01200 -0.07212 25 7 C 1S 0.02939 0.16379 -0.02845 0.03529 -0.03845 26 1PX 0.13417 0.25072 -0.19175 0.02743 -0.19523 27 1PY -0.11983 -0.13084 0.10504 -0.05575 0.02838 28 1PZ 0.03542 0.21687 -0.07861 0.01080 -0.09757 29 8 C 1S -0.32892 0.06366 -0.14068 -0.04448 0.11593 30 1PX 0.30555 0.00628 0.05620 -0.03628 0.02164 31 1PY -0.29218 0.16355 -0.06739 -0.05140 0.10324 32 1PZ 0.14272 -0.07574 0.01175 -0.01723 0.02361 33 9 C 1S 0.14729 -0.04106 -0.04311 -0.00890 0.14887 34 1PX -0.06686 0.08631 -0.28438 -0.13085 0.42672 35 1PY -0.19836 0.08670 0.10232 0.01167 -0.19276 36 1PZ -0.03519 -0.00771 0.05181 0.02083 -0.13235 37 10 C 1S -0.05193 -0.03118 -0.08099 0.02201 -0.15480 38 1PX 0.13618 0.02304 -0.17959 -0.07912 0.38837 39 1PY -0.15454 0.15883 0.48791 0.06844 -0.18565 40 1PZ -0.02297 -0.03429 -0.13280 0.01419 -0.13758 41 11 C 1S -0.04884 -0.09953 0.10341 0.00605 -0.07467 42 1PX 0.03949 0.36966 0.04973 0.00799 0.20453 43 1PY -0.05976 0.32910 0.44469 0.03830 0.07064 44 1PZ 0.04305 0.04812 -0.15294 -0.00826 0.04850 45 12 C 1S -0.08062 0.00299 0.11098 -0.01570 0.18571 46 1PX 0.18913 0.60914 -0.03754 0.06051 0.02324 47 1PY -0.10804 0.04210 0.20879 -0.03280 0.25234 48 1PZ -0.00059 0.12020 0.00753 -0.00153 0.06337 49 13 H 1S -0.08761 0.01668 -0.06142 0.07626 -0.00674 50 14 H 1S 0.00826 0.00016 -0.00130 -0.00487 -0.01374 51 15 H 1S 0.02882 -0.02757 0.05668 0.04974 0.06985 52 16 H 1S 0.00827 0.00270 0.03603 -0.11616 0.01545 53 17 H 1S 0.08265 -0.07131 -0.08672 -0.00632 0.00768 54 18 H 1S -0.00958 0.02190 -0.02202 0.00680 -0.04299 55 19 H 1S -0.05312 -0.08385 0.10985 0.00911 -0.09098 56 20 H 1S -0.03006 0.00365 0.13598 -0.01257 0.03936 57 21 H 1S 0.05039 -0.00318 0.00901 0.02972 0.00312 58 22 H 1S -0.02463 -0.00200 -0.02052 0.12355 0.01635 59 23 H 1S -0.00170 0.00268 -0.00361 0.00572 -0.00052 60 24 H 1S 0.01501 -0.02524 0.05205 0.02348 0.06938 61 25 H 1S -0.00401 0.06072 0.00626 -0.00188 0.02627 62 26 H 1S -0.00002 -0.03454 0.02246 -0.00253 0.00125 63 27 H 1S 0.03301 -0.12718 -0.00801 0.01747 -0.11911 64 28 H 1S -0.01309 0.00115 -0.01146 0.00473 0.03307 65 29 H 1S 0.06537 0.06087 -0.03389 -0.11934 -0.12419 66 30 H 1S 0.06853 0.21075 -0.08817 -0.02012 -0.10587 41 42 43 44 45 V V V V V Eigenvalues -- 0.16374 0.16642 0.17415 0.17873 0.18190 1 1 C 1S -0.05765 0.02847 0.06468 -0.00306 0.02018 2 1PX 0.21442 -0.03233 -0.33460 0.15988 0.01312 3 1PY 0.09110 0.03902 -0.03147 0.05375 0.26101 4 1PZ -0.08389 0.05217 0.07842 -0.08300 0.07772 5 2 C 1S -0.10812 -0.01604 -0.07734 -0.15289 0.05201 6 1PX -0.06473 0.01008 -0.00389 0.19786 -0.08113 7 1PY -0.09155 -0.00203 -0.01328 -0.13231 0.35751 8 1PZ 0.02973 0.01876 -0.02266 0.02160 0.03713 9 3 C 1S -0.05910 -0.08895 -0.17702 0.00302 -0.08396 10 1PX 0.25858 0.16979 0.32612 0.34312 -0.20785 11 1PY 0.09093 0.11643 0.21476 -0.07335 0.18244 12 1PZ -0.09048 -0.08501 -0.20365 -0.11738 0.00290 13 4 C 1S -0.05847 0.04655 0.20835 0.18685 0.08203 14 1PX 0.21677 0.18718 0.34345 0.14709 -0.03301 15 1PY 0.38359 0.14471 0.05329 -0.15893 -0.13104 16 1PZ 0.06077 -0.05466 -0.26209 -0.27444 -0.10072 17 5 C 1S 0.15897 0.09231 -0.00299 -0.25213 -0.04880 18 1PX 0.19175 0.17819 0.10940 -0.30339 0.00944 19 1PY 0.25351 -0.00547 -0.14655 -0.07365 -0.15740 20 1PZ 0.14967 0.06453 -0.05320 -0.29062 -0.07741 21 6 C 1S 0.00274 -0.10745 -0.16115 0.20171 -0.01216 22 1PX 0.23897 0.09706 -0.09159 -0.12754 0.09390 23 1PY 0.06510 -0.12439 -0.26004 0.26809 0.03584 24 1PZ 0.00099 0.06687 0.09549 -0.17908 -0.00532 25 7 C 1S 0.05653 0.03374 -0.03350 0.01943 -0.00212 26 1PX 0.14676 0.10578 -0.23215 0.10486 -0.16080 27 1PY 0.02275 -0.08597 0.03774 -0.05281 0.25780 28 1PZ 0.06574 0.10013 -0.03243 -0.01602 0.13038 29 8 C 1S 0.02507 0.17935 -0.06278 0.06167 -0.01757 30 1PX -0.03929 0.19352 -0.14090 0.12444 0.28111 31 1PY 0.11844 0.12982 -0.08491 0.05016 0.29153 32 1PZ -0.08103 -0.03089 0.00785 0.00066 -0.03815 33 9 C 1S -0.11842 -0.03379 0.07692 -0.07030 -0.09041 34 1PX -0.09812 0.31546 -0.08393 0.05757 0.17564 35 1PY 0.16195 0.09929 -0.14096 0.12494 0.22807 36 1PZ 0.07927 -0.06256 -0.02668 0.04370 0.06441 37 10 C 1S 0.19336 -0.15873 -0.01174 0.03848 0.05897 38 1PX -0.18403 0.14139 0.03701 -0.03736 0.00000 39 1PY -0.12402 0.16550 -0.04890 0.01744 -0.03602 40 1PZ 0.23343 -0.22562 0.00739 0.04587 0.12989 41 11 C 1S -0.11935 0.25212 -0.07771 0.01235 -0.03733 42 1PX 0.04156 -0.25148 0.11280 -0.02428 -0.05670 43 1PY -0.19396 0.08556 0.03784 -0.03099 -0.05482 44 1PZ 0.16871 -0.29202 0.08497 -0.00321 0.11029 45 12 C 1S -0.02623 -0.19338 0.11519 -0.02767 -0.02961 46 1PX 0.09182 -0.10055 -0.01413 0.03189 -0.14210 47 1PY -0.06009 -0.27627 0.21404 -0.09169 0.12758 48 1PZ 0.04900 -0.12759 0.07661 -0.02769 0.14233 49 13 H 1S -0.06503 -0.02996 0.01000 0.07480 -0.05791 50 14 H 1S -0.03026 0.00265 0.08389 0.13617 0.04676 51 15 H 1S 0.13626 0.06281 0.06049 0.05661 0.00697 52 16 H 1S 0.08760 0.02652 -0.04969 -0.05685 0.03298 53 17 H 1S -0.00043 -0.09367 0.03710 -0.01464 -0.06608 54 18 H 1S 0.09716 -0.11306 0.01194 0.02704 0.09661 55 19 H 1S 0.01208 -0.04185 0.01567 -0.00674 0.09604 56 20 H 1S -0.07959 0.00041 0.04079 -0.03750 0.02007 57 21 H 1S -0.00111 -0.01045 -0.06592 -0.00128 -0.05794 58 22 H 1S 0.05217 0.05683 0.08316 0.02095 -0.05196 59 23 H 1S 0.04343 0.02586 -0.03553 -0.18626 -0.03461 60 24 H 1S 0.01713 -0.04143 -0.07063 0.14809 0.02798 61 25 H 1S 0.04616 -0.08693 0.06416 -0.03284 0.19667 62 26 H 1S -0.08361 0.14649 -0.04886 0.00071 -0.10307 63 27 H 1S 0.01059 -0.02752 0.00009 -0.02443 -0.07656 64 28 H 1S -0.03729 0.01111 0.03729 -0.05093 -0.11831 65 29 H 1S -0.04393 0.05406 0.06091 -0.08624 0.15271 66 30 H 1S 0.02267 0.08460 0.00575 -0.04511 0.15732 46 47 48 49 50 V V V V V Eigenvalues -- 0.19549 0.19700 0.20408 0.20947 0.21065 1 1 C 1S -0.05819 -0.00552 -0.03699 0.01035 0.05491 2 1PX 0.12079 -0.12927 -0.10346 0.04126 -0.13294 3 1PY -0.00282 -0.11131 0.13301 0.18308 -0.11980 4 1PZ 0.05125 -0.04213 0.07164 0.05342 -0.10502 5 2 C 1S -0.08654 -0.00760 -0.19596 -0.10342 0.09688 6 1PX 0.04114 0.23602 0.31093 -0.03944 0.14540 7 1PY -0.11207 -0.15609 -0.04422 0.14055 -0.05016 8 1PZ -0.04039 0.01123 -0.04875 -0.04368 0.03517 9 3 C 1S 0.04236 0.07482 0.09928 0.00085 0.00126 10 1PX 0.08668 0.12528 0.19491 -0.01143 0.04892 11 1PY -0.10373 -0.17971 -0.23886 0.04140 -0.02328 12 1PZ -0.00880 0.08133 0.11803 -0.03523 0.11417 13 4 C 1S -0.01882 -0.05462 -0.03575 0.03913 -0.00040 14 1PX 0.00634 0.01483 0.09252 0.05237 0.02223 15 1PY -0.00760 0.00678 -0.11460 -0.09523 0.02118 16 1PZ 0.01152 0.11388 0.13856 -0.03803 0.07947 17 5 C 1S -0.02836 0.02899 -0.05325 -0.08143 0.05308 18 1PX -0.03531 -0.00821 -0.06891 -0.07819 -0.01422 19 1PY 0.03159 0.02935 -0.06937 -0.13377 0.03103 20 1PZ -0.02730 0.09921 0.14393 0.07852 0.05366 21 6 C 1S 0.04332 -0.01132 -0.02979 -0.04613 0.04309 22 1PX 0.01778 -0.05653 0.00729 0.05385 -0.07184 23 1PY 0.10128 -0.08072 0.09893 0.23091 -0.21375 24 1PZ -0.02370 0.04921 0.19868 0.27764 -0.14767 25 7 C 1S -0.06290 -0.07872 -0.02565 0.01440 0.01508 26 1PX 0.10250 -0.08879 -0.11165 0.02063 -0.12734 27 1PY 0.25663 -0.12860 0.11257 -0.17096 -0.00593 28 1PZ 0.25628 -0.06835 0.14679 -0.22001 -0.05000 29 8 C 1S -0.25040 0.09709 -0.09623 0.14436 0.05849 30 1PX -0.23790 0.17947 0.09112 0.00718 0.27495 31 1PY 0.11339 -0.10328 0.08897 -0.12131 0.05106 32 1PZ -0.01356 0.03219 0.00853 0.05170 0.06808 33 9 C 1S 0.11664 -0.02342 0.00669 -0.06561 -0.06942 34 1PX -0.09882 0.09603 0.01184 -0.02097 0.05159 35 1PY -0.18015 0.02753 0.04621 0.07526 0.31017 36 1PZ -0.19148 0.14941 0.05769 -0.14153 -0.17189 37 10 C 1S -0.08344 -0.05562 0.02045 0.05966 0.11024 38 1PX -0.00485 0.12291 -0.02347 -0.12605 -0.24153 39 1PY -0.07325 0.13417 -0.03453 -0.05873 -0.17431 40 1PZ -0.20290 0.10114 0.05809 -0.15230 -0.16801 41 11 C 1S 0.03216 0.06210 -0.04830 0.00220 -0.06310 42 1PX -0.11917 -0.16627 0.06775 0.07082 0.13476 43 1PY 0.04293 0.14796 -0.08273 0.02089 -0.09044 44 1PZ -0.03107 0.12150 -0.03454 0.02139 0.00915 45 12 C 1S -0.19200 -0.06826 0.01810 0.09543 0.00757 46 1PX -0.10085 -0.07669 -0.01240 0.03329 -0.00050 47 1PY -0.00378 -0.04043 0.16075 -0.11440 0.12058 48 1PZ 0.26479 0.34360 -0.23674 0.20657 0.08348 49 13 H 1S 0.04740 0.01363 0.00428 -0.00730 -0.06847 50 14 H 1S -0.00199 -0.09452 -0.16883 -0.01352 -0.08581 51 15 H 1S 0.02279 -0.06625 -0.11807 -0.09849 -0.05928 52 16 H 1S 0.03598 -0.02566 0.22057 0.37602 -0.27903 53 17 H 1S -0.09329 0.11351 -0.00130 -0.09951 -0.28487 54 18 H 1S -0.18304 0.17854 0.03589 -0.20001 -0.27446 55 19 H 1S 0.08211 0.20989 -0.07014 -0.03707 -0.09801 56 20 H 1S -0.04296 -0.22033 0.26423 -0.28130 0.02993 57 21 H 1S 0.01482 0.12888 0.17583 -0.05859 0.13955 58 22 H 1S 0.03004 0.08361 0.20934 0.05917 0.02468 59 23 H 1S -0.01929 0.08685 0.19134 0.14335 0.01667 60 24 H 1S 0.02014 -0.06910 -0.16223 -0.18706 0.06317 61 25 H 1S 0.33993 0.35759 -0.19690 0.11472 0.10834 62 26 H 1S -0.00965 -0.21700 0.08557 -0.02062 0.05268 63 27 H 1S 0.17700 -0.16592 0.00503 0.12590 0.23941 64 28 H 1S 0.19453 -0.16548 -0.08491 0.16627 0.10579 65 29 H 1S 0.03993 -0.06892 0.13278 0.12155 -0.16286 66 30 H 1S 0.34024 -0.01301 0.15556 -0.23824 -0.03452 51 52 53 54 55 V V V V V Eigenvalues -- 0.21656 0.21854 0.21999 0.22160 0.22756 1 1 C 1S -0.00358 -0.01845 -0.01518 0.05483 -0.00598 2 1PX -0.00428 -0.05051 -0.09325 0.04720 0.02353 3 1PY 0.00954 0.08537 0.10734 0.10691 -0.26875 4 1PZ -0.00007 0.11749 0.19197 0.09183 -0.19102 5 2 C 1S -0.00125 -0.08390 -0.10622 -0.05101 0.22939 6 1PX 0.00215 0.06499 0.15112 -0.15359 -0.13433 7 1PY -0.00135 0.02596 0.05024 0.12566 -0.10048 8 1PZ -0.00379 -0.02119 -0.06879 -0.08538 0.04725 9 3 C 1S 0.00084 0.04909 0.06255 -0.04537 -0.11301 10 1PX -0.00451 -0.02969 -0.01411 0.02955 -0.04794 11 1PY -0.00919 -0.13442 -0.18623 0.22382 0.15744 12 1PZ -0.00868 -0.02385 0.05804 0.28781 0.19474 13 4 C 1S -0.00552 -0.08874 -0.11972 0.03830 -0.00809 14 1PX -0.00438 -0.09706 -0.07050 0.27614 0.08078 15 1PY -0.00041 0.01649 -0.02958 -0.20825 -0.11103 16 1PZ -0.00083 0.02246 0.10625 0.22312 0.00307 17 5 C 1S -0.00269 0.00598 -0.00268 -0.05036 -0.05989 18 1PX 0.01054 0.18948 0.24663 -0.04943 0.06364 19 1PY 0.00382 0.12186 0.17800 -0.00170 0.05610 20 1PZ -0.00771 -0.19527 -0.28134 -0.06459 -0.27354 21 6 C 1S -0.00907 -0.09642 -0.12062 -0.01247 -0.01817 22 1PX 0.00413 0.00465 -0.02503 -0.03532 -0.05981 23 1PY 0.00867 -0.00434 -0.03832 -0.00870 0.14534 24 1PZ 0.00749 0.00679 -0.02679 -0.21876 0.31315 25 7 C 1S 0.00657 -0.06326 -0.05105 0.03515 0.02761 26 1PX 0.01434 -0.03889 -0.05038 0.06639 0.02583 27 1PY -0.08777 -0.11303 -0.02345 0.01294 -0.03366 28 1PZ 0.02411 -0.00808 -0.04244 -0.03879 -0.00901 29 8 C 1S 0.07020 0.11336 -0.00001 0.00621 0.02282 30 1PX 0.03897 0.06535 0.03204 -0.12760 0.01896 31 1PY -0.00359 -0.04423 -0.08888 0.01964 0.00051 32 1PZ 0.01753 -0.04020 0.07365 -0.01554 -0.00038 33 9 C 1S -0.05409 -0.11085 0.03058 -0.02310 0.01201 34 1PX 0.07622 0.11752 -0.09096 -0.00200 0.01583 35 1PY 0.01104 -0.07716 0.10689 -0.12567 0.03662 36 1PZ -0.17436 0.34377 -0.27017 0.07358 -0.03529 37 10 C 1S -0.07799 -0.05526 0.07206 -0.01443 -0.04621 38 1PX -0.02936 -0.22818 0.10237 0.00508 -0.00332 39 1PY -0.12959 -0.12365 0.07601 0.00718 -0.01021 40 1PZ -0.07757 -0.22660 0.13152 -0.05612 0.05887 41 11 C 1S -0.13094 -0.08881 0.06595 -0.01246 0.01836 42 1PX -0.30326 0.03857 0.04184 -0.02653 -0.01517 43 1PY 0.23802 0.04442 -0.04386 0.05332 -0.04227 44 1PZ 0.38721 -0.03175 0.02387 0.00349 -0.01906 45 12 C 1S 0.01276 -0.03771 0.10654 0.06742 -0.20439 46 1PX 0.11979 0.04508 -0.04602 0.02397 0.00662 47 1PY 0.00926 0.09619 -0.05412 -0.10292 0.13019 48 1PZ -0.25342 0.04581 0.01151 0.02077 -0.02008 49 13 H 1S 0.01348 0.09033 0.06853 -0.31678 -0.13924 50 14 H 1S 0.00543 0.06021 -0.01307 -0.32224 -0.01890 51 15 H 1S 0.01448 0.26615 0.36932 0.02351 0.21413 52 16 H 1S 0.01665 0.06188 0.03143 -0.12413 0.28429 53 17 H 1S -0.07108 0.35285 -0.26512 0.14684 -0.05186 54 18 H 1S -0.03610 -0.20128 0.09002 -0.03937 0.07601 55 19 H 1S 0.53111 0.03882 -0.08108 0.05221 -0.02949 56 20 H 1S 0.15572 0.06617 -0.11821 -0.12571 0.22925 57 21 H 1S -0.00791 -0.02666 0.06061 0.24147 0.19965 58 22 H 1S 0.00038 -0.01863 0.06388 0.33603 0.11354 59 23 H 1S -0.00537 -0.18920 -0.26430 -0.03273 -0.20610 60 24 H 1S 0.00116 0.05767 0.09710 0.21837 -0.23133 61 25 H 1S -0.22315 0.07958 -0.06499 -0.04631 0.13908 62 26 H 1S -0.31692 0.08569 -0.06063 0.00094 0.00369 63 27 H 1S 0.14858 0.31939 -0.19100 0.01595 0.02314 64 28 H 1S 0.18579 -0.23036 0.20236 -0.01014 0.00796 65 29 H 1S 0.00554 0.14439 0.21365 0.06678 -0.22428 66 30 H 1S 0.00581 -0.00029 -0.01052 -0.04880 -0.02959 56 57 58 59 60 V V V V V Eigenvalues -- 0.23074 0.23244 0.23412 0.23654 0.23858 1 1 C 1S -0.02203 -0.01987 0.00478 -0.00286 0.10532 2 1PX 0.05326 -0.00781 0.00107 0.00179 -0.07189 3 1PY 0.06334 -0.13860 0.01027 -0.04042 0.13127 4 1PZ 0.09375 -0.05985 0.00584 -0.04446 0.03400 5 2 C 1S -0.01251 0.15508 0.00026 0.04643 -0.15892 6 1PX -0.04172 -0.03488 0.01088 -0.00160 0.06145 7 1PY 0.04316 -0.00303 0.00856 -0.00754 0.08499 8 1PZ -0.00433 0.09390 0.00360 0.02146 -0.05907 9 3 C 1S 0.00119 -0.10183 -0.00077 -0.02424 0.08218 10 1PX -0.07396 -0.22140 -0.00429 -0.02965 0.05462 11 1PY -0.00287 -0.07712 -0.00856 -0.00394 -0.03550 12 1PZ -0.16797 -0.35648 -0.01017 -0.02822 0.02845 13 4 C 1S -0.02668 -0.11581 -0.00191 -0.00880 0.01560 14 1PX 0.11610 0.26582 0.00017 0.02672 -0.06651 15 1PY -0.05469 -0.15619 0.00068 -0.01894 0.02665 16 1PZ 0.08588 0.18635 0.00209 0.01668 0.00163 17 5 C 1S -0.03240 -0.15278 0.00027 -0.02971 0.02374 18 1PX -0.04046 0.02112 -0.00008 0.00569 0.03327 19 1PY -0.01114 0.09824 -0.00273 0.02091 -0.00951 20 1PZ 0.09995 0.01653 0.00962 -0.01383 0.00774 21 6 C 1S -0.04785 0.00788 -0.01376 0.04181 -0.05903 22 1PX 0.00787 -0.08680 0.00147 -0.01390 -0.00770 23 1PY 0.03951 0.03501 0.00559 -0.00794 -0.04897 24 1PZ -0.17530 -0.01306 -0.01593 0.03768 -0.02621 25 7 C 1S -0.10059 0.08639 -0.01111 -0.08407 0.31660 26 1PX 0.05317 -0.00490 0.01559 -0.07808 0.14567 27 1PY -0.22045 0.09407 -0.07470 0.02375 0.01312 28 1PZ -0.05355 -0.01176 -0.02460 0.05775 -0.22759 29 8 C 1S 0.16518 -0.09297 0.04044 0.02959 -0.12453 30 1PX 0.03002 0.02270 0.03914 0.07237 -0.16377 31 1PY -0.15073 0.06433 -0.03615 0.00848 0.09087 32 1PZ 0.02154 -0.01593 0.00292 0.01206 0.03058 33 9 C 1S -0.16657 0.14822 -0.20032 -0.08195 0.35307 34 1PX 0.01586 -0.00107 -0.07712 0.05884 -0.00320 35 1PY -0.04551 0.08792 -0.04943 -0.00530 0.10391 36 1PZ -0.15256 0.08107 -0.03337 -0.11499 0.01867 37 10 C 1S -0.18572 0.08189 0.43013 -0.26143 -0.10873 38 1PX -0.07350 0.03849 0.18256 -0.10017 0.05398 39 1PY 0.01723 -0.02113 0.06781 -0.07790 -0.08984 40 1PZ 0.18143 -0.08073 -0.03833 0.22714 0.04755 41 11 C 1S 0.09027 -0.02387 -0.33571 -0.37590 -0.16172 42 1PX 0.03246 -0.02385 -0.14863 -0.05048 -0.13225 43 1PY -0.06359 0.00899 -0.05819 0.09256 0.02517 44 1PZ -0.05457 0.03332 -0.12422 -0.27930 -0.09019 45 12 C 1S -0.32113 0.05560 -0.13465 0.21500 -0.22062 46 1PX 0.00310 0.00287 0.04866 0.02967 0.10272 47 1PY 0.21325 -0.04844 0.12323 -0.06943 0.02847 48 1PZ -0.00289 -0.00752 0.02021 0.11048 0.01655 49 13 H 1S 0.11097 0.36447 0.01214 0.03952 -0.05419 50 14 H 1S -0.08911 -0.15263 -0.00123 -0.01424 0.00057 51 15 H 1S -0.05169 0.14109 -0.00528 0.03621 -0.00149 52 16 H 1S -0.04051 0.00832 0.00363 -0.01052 -0.00782 53 17 H 1S 0.05056 -0.10617 0.14253 -0.00628 -0.27330 54 18 H 1S 0.26117 -0.11427 -0.29957 0.32538 0.10151 55 19 H 1S -0.12663 0.04413 0.25009 0.22320 0.15711 56 20 H 1S 0.34291 -0.06135 0.14472 -0.23749 0.14866 57 21 H 1S -0.16811 -0.27481 -0.00699 -0.01369 -0.00828 58 22 H 1S 0.14559 0.37107 0.00150 0.03453 -0.06501 59 23 H 1S 0.10476 0.10896 0.00800 0.00764 -0.00408 60 24 H 1S 0.19534 0.01388 0.02397 -0.06080 0.04940 61 25 H 1S 0.23489 -0.04173 0.11905 -0.08825 0.17119 62 26 H 1S -0.02162 -0.00637 0.33040 0.45996 0.17827 63 27 H 1S 0.11511 -0.04631 -0.41632 0.19490 0.06134 64 28 H 1S 0.24138 -0.18469 0.17981 0.11986 -0.26848 65 29 H 1S 0.09845 -0.06661 0.00491 -0.05286 0.03316 66 30 H 1S -0.05413 -0.03423 -0.02503 0.11252 -0.34909 61 62 63 64 65 V V V V V Eigenvalues -- 0.24062 0.24290 0.24509 0.24814 0.24873 1 1 C 1S -0.01122 -0.16311 -0.33404 -0.06115 0.16328 2 1PX -0.04355 0.00660 0.16087 0.00178 -0.00161 3 1PY -0.06214 -0.17641 0.02922 0.01420 0.02764 4 1PZ -0.01554 0.10781 0.21788 0.05978 -0.09621 5 2 C 1S 0.03123 0.14632 0.08194 0.03461 -0.11047 6 1PX 0.01430 -0.10335 -0.13074 -0.01633 0.08738 7 1PY -0.04084 -0.13895 -0.14229 0.01535 0.01688 8 1PZ 0.01242 -0.00567 -0.01151 -0.02590 -0.01530 9 3 C 1S 0.05971 -0.16718 -0.01714 -0.08500 0.47146 10 1PX -0.03208 0.02780 0.00115 -0.06427 -0.00339 11 1PY 0.00902 0.02557 0.08497 -0.06486 0.22421 12 1PZ -0.05619 0.13480 0.00137 0.17039 -0.02782 13 4 C 1S -0.17426 0.04679 0.01007 -0.49450 -0.17806 14 1PX 0.10231 -0.05130 0.06413 0.10813 -0.03100 15 1PY 0.02991 0.01579 -0.00373 -0.05628 -0.12169 16 1PZ 0.01908 -0.15632 0.02291 -0.31746 -0.05734 17 5 C 1S 0.48381 -0.21372 0.05961 -0.01250 -0.14083 18 1PX -0.19313 0.09462 -0.11352 -0.01568 0.08477 19 1PY -0.09066 -0.05889 0.02453 0.08271 0.05165 20 1PZ -0.11010 0.18063 -0.06627 0.13003 0.04280 21 6 C 1S -0.27007 -0.28939 0.36726 0.08432 -0.00618 22 1PX 0.07913 -0.01658 0.09771 -0.00430 -0.05686 23 1PY 0.10325 0.21233 -0.07739 -0.06149 -0.01519 24 1PZ -0.04161 -0.19222 0.06465 -0.03172 -0.00042 25 7 C 1S -0.07304 -0.15731 -0.18974 0.12280 -0.19248 26 1PX -0.04021 -0.05104 -0.02102 0.00970 0.00666 27 1PY -0.02613 -0.08568 -0.16292 0.05700 -0.08830 28 1PZ 0.04281 0.05189 0.03043 -0.07018 0.10823 29 8 C 1S 0.02324 0.08591 0.13520 -0.05074 0.07181 30 1PX 0.00909 -0.01985 -0.05181 0.01220 -0.02383 31 1PY -0.06456 -0.15248 -0.20685 0.10113 -0.15554 32 1PZ -0.00413 -0.01079 -0.01864 0.01658 -0.00889 33 9 C 1S 0.08447 0.17714 0.20132 -0.07002 0.10205 34 1PX -0.00502 -0.00938 -0.01371 0.01301 -0.02520 35 1PY 0.06678 0.12912 0.13946 -0.04965 0.06863 36 1PZ 0.01772 0.03562 0.04023 -0.01818 0.01921 37 10 C 1S 0.01426 0.02504 0.03115 -0.01947 0.02978 38 1PX 0.00760 0.01964 0.02783 -0.01077 0.01830 39 1PY -0.01852 -0.03608 -0.03821 0.00795 -0.00921 40 1PZ -0.00689 -0.01475 -0.01630 0.00922 -0.01161 41 11 C 1S -0.04141 -0.06479 -0.06123 0.01333 -0.01584 42 1PX -0.00331 -0.00896 -0.01876 0.00002 -0.00247 43 1PY 0.00440 0.00206 -0.00564 0.00395 -0.00827 44 1PZ -0.00761 -0.00868 -0.00455 -0.00249 0.00334 45 12 C 1S 0.04236 0.04174 -0.01593 -0.01256 0.00608 46 1PX -0.00704 -0.01244 -0.00205 0.01037 -0.01372 47 1PY 0.00886 0.03763 0.06948 -0.01904 0.02669 48 1PZ 0.00572 0.00959 0.00181 0.00123 -0.00245 49 13 H 1S -0.01420 0.02056 -0.04175 0.01239 -0.42617 50 14 H 1S 0.09132 0.09526 -0.02640 0.55513 0.16300 51 15 H 1S -0.42176 0.09895 -0.06404 -0.02326 0.13138 52 16 H 1S 0.21747 0.19788 -0.24281 -0.10257 -0.00100 53 17 H 1S -0.08207 -0.16421 -0.17980 0.06069 -0.08844 54 18 H 1S -0.01484 -0.02768 -0.03208 0.01892 -0.02704 55 19 H 1S 0.02712 0.04285 0.04336 -0.00739 0.00899 56 20 H 1S -0.02562 -0.01167 0.04615 -0.00203 0.01019 57 21 H 1S -0.08639 0.20690 -0.00866 0.17188 -0.37157 58 22 H 1S 0.18110 -0.10300 0.04110 0.33687 0.13457 59 23 H 1S -0.41491 0.28152 -0.10171 0.09001 0.13254 60 24 H 1S 0.23900 0.37923 -0.30206 -0.05467 -0.00367 61 25 H 1S -0.02648 -0.02210 0.01351 0.01558 -0.01842 62 26 H 1S 0.03411 0.05123 0.04575 -0.00780 0.00928 63 27 H 1S -0.00376 -0.00792 -0.01469 0.01185 -0.02073 64 28 H 1S -0.08326 -0.16789 -0.18468 0.06466 -0.08685 65 29 H 1S -0.03113 0.09731 0.36332 0.09267 -0.17449 66 30 H 1S 0.07513 0.10798 0.06638 -0.11208 0.17777 66 V Eigenvalues -- 0.26082 1 1 C 1S 0.36900 2 1PX 0.08009 3 1PY 0.22062 4 1PZ -0.16358 5 2 C 1S -0.20723 6 1PX -0.11020 7 1PY 0.34762 8 1PZ -0.03823 9 3 C 1S -0.27975 10 1PX -0.04487 11 1PY -0.16679 12 1PZ 0.05740 13 4 C 1S -0.04399 14 1PX 0.04291 15 1PY 0.03099 16 1PZ -0.03326 17 5 C 1S 0.02317 18 1PX -0.01774 19 1PY 0.02395 20 1PZ 0.00926 21 6 C 1S 0.06740 22 1PX -0.02058 23 1PY -0.07854 24 1PZ 0.02283 25 7 C 1S -0.25275 26 1PX 0.06837 27 1PY -0.14472 28 1PZ 0.11166 29 8 C 1S 0.13696 30 1PX -0.11949 31 1PY -0.23624 32 1PZ -0.03456 33 9 C 1S 0.13984 34 1PX -0.03881 35 1PY 0.05419 36 1PZ 0.02562 37 10 C 1S 0.01666 38 1PX 0.02636 39 1PY -0.01023 40 1PZ -0.01091 41 11 C 1S -0.00737 42 1PX -0.00909 43 1PY -0.00884 44 1PZ 0.00184 45 12 C 1S -0.02603 46 1PX -0.00832 47 1PY 0.02869 48 1PZ -0.00155 49 13 H 1S 0.24134 50 14 H 1S 0.04551 51 15 H 1S -0.01738 52 16 H 1S -0.05605 53 17 H 1S -0.09589 54 18 H 1S -0.01810 55 19 H 1S 0.00640 56 20 H 1S 0.02753 57 21 H 1S 0.22911 58 22 H 1S 0.02936 59 23 H 1S -0.01055 60 24 H 1S -0.06844 61 25 H 1S -0.00227 62 26 H 1S 0.00506 63 27 H 1S -0.01605 64 28 H 1S -0.10124 65 29 H 1S -0.27521 66 30 H 1S 0.18989 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.06390 2 1PX -0.01208 0.89675 3 1PY -0.01647 -0.00853 1.02064 4 1PZ 0.02457 -0.03937 0.03750 1.08582 5 2 C 1S 0.27486 -0.03365 0.52187 -0.00041 1.15668 6 1PX -0.05910 0.12849 -0.06992 -0.00737 0.03928 7 1PY -0.47399 0.03531 -0.62346 -0.02382 0.05294 8 1PZ 0.04157 -0.07082 0.08082 0.23631 -0.15806 9 3 C 1S -0.00458 0.00209 -0.01144 0.00283 0.25105 10 1PX -0.00876 0.00386 -0.02663 0.00045 0.43075 11 1PY 0.01730 0.01363 0.02395 -0.00179 -0.30733 12 1PZ 0.00781 0.00552 0.00330 -0.01237 -0.02905 13 4 C 1S -0.02446 0.01443 -0.01008 -0.01141 -0.00053 14 1PX -0.01325 0.00537 -0.02270 -0.00409 -0.01190 15 1PY 0.00688 -0.01052 -0.02337 0.00372 0.00745 16 1PZ 0.01434 -0.00928 0.00690 0.00888 -0.00252 17 5 C 1S -0.00906 -0.00622 0.00126 -0.00202 -0.02345 18 1PX -0.02548 -0.01213 0.02575 -0.02447 -0.01896 19 1PY 0.00136 0.00084 0.00563 0.00073 -0.00364 20 1PZ 0.00760 -0.00261 -0.00593 -0.00505 -0.00944 21 6 C 1S 0.22316 -0.32515 -0.20850 0.17019 0.00660 22 1PX 0.41016 -0.38145 -0.35787 0.26976 0.00837 23 1PY 0.25897 -0.32366 -0.13373 0.14777 -0.00594 24 1PZ -0.06643 0.12006 0.06320 0.02081 -0.00040 25 7 C 1S 0.16666 0.36970 -0.11263 0.17636 -0.02400 26 1PX -0.36225 -0.60216 0.17942 -0.27482 -0.01550 27 1PY -0.13318 -0.22786 0.10134 -0.12071 -0.01569 28 1PZ 0.07098 0.10370 -0.06428 0.07541 0.03458 29 8 C 1S -0.03350 -0.01310 -0.02000 -0.02485 0.19895 30 1PX 0.00669 -0.02122 0.01192 0.01190 -0.35971 31 1PY 0.00697 0.00406 -0.02959 -0.00607 0.11202 32 1PZ 0.04304 0.01865 -0.00054 -0.09961 -0.22483 33 9 C 1S 0.03177 0.03548 0.00903 0.02549 -0.00668 34 1PX -0.04710 -0.05049 -0.00869 -0.03443 0.02906 35 1PY -0.03527 -0.04098 -0.00424 -0.02879 0.00020 36 1PZ -0.00879 -0.00606 0.00193 0.00124 0.02142 37 10 C 1S 0.00390 0.00893 -0.00614 -0.00011 0.01161 38 1PX -0.00039 -0.00441 0.00663 0.00522 -0.02370 39 1PY -0.00065 -0.00124 -0.00204 -0.00520 0.01114 40 1PZ 0.00287 0.00643 -0.00408 0.00051 0.00566 41 11 C 1S 0.01625 0.03015 -0.01190 0.01322 0.00229 42 1PX -0.03287 -0.05801 0.02188 -0.02688 0.00143 43 1PY -0.01430 -0.02687 0.00837 -0.01435 0.00096 44 1PZ -0.00787 -0.01436 0.00624 -0.00546 -0.00091 45 12 C 1S -0.01182 -0.03694 0.02229 -0.00843 0.04305 46 1PX 0.03505 0.07496 -0.03773 0.02662 -0.06009 47 1PY -0.00359 -0.02709 0.01734 -0.00761 0.04353 48 1PZ -0.00205 -0.00732 0.00447 -0.01468 0.00082 49 13 H 1S 0.03120 0.00599 0.03866 -0.00974 0.01245 50 14 H 1S 0.00037 -0.00068 0.00232 0.00409 -0.00075 51 15 H 1S 0.04138 -0.03389 -0.03358 0.02468 0.01048 52 16 H 1S -0.01591 0.00407 0.00918 0.00884 0.03034 53 17 H 1S 0.00027 -0.00402 0.00297 -0.01161 -0.02565 54 18 H 1S -0.00197 -0.00226 0.00057 0.00002 0.00268 55 19 H 1S -0.00908 -0.01771 0.00768 -0.00881 0.00699 56 20 H 1S -0.01311 -0.02197 0.00839 -0.01330 -0.00970 57 21 H 1S 0.01216 -0.00913 0.02448 0.01872 -0.01301 58 22 H 1S 0.00673 -0.00941 0.00356 0.00414 0.04074 59 23 H 1S -0.00119 0.00144 0.00236 0.00107 0.00056 60 24 H 1S 0.01645 0.00843 -0.01619 -0.00340 0.01424 61 25 H 1S 0.00868 0.01645 -0.00942 0.01132 0.00327 62 26 H 1S 0.00032 0.00148 -0.00050 0.00214 0.00060 63 27 H 1S 0.00615 0.00717 0.00086 0.00616 -0.00694 64 28 H 1S -0.01007 -0.00688 0.00162 0.01059 0.03171 65 29 H 1S 0.44789 0.05968 -0.24600 -0.81387 0.01157 66 30 H 1S 0.02788 0.06803 -0.01686 -0.02871 -0.05230 6 7 8 9 10 6 1PX 0.92479 7 1PY 0.00252 0.96261 8 1PZ -0.14582 -0.06693 1.12062 9 3 C 1S -0.31908 0.26049 0.03979 1.07748 10 1PX -0.35026 0.41639 0.03924 -0.01585 0.97953 11 1PY 0.35646 -0.20426 -0.02962 0.04568 0.00654 12 1PZ 0.04222 -0.02327 0.15451 -0.01014 0.04867 13 4 C 1S 0.00153 0.00052 -0.01428 0.20347 -0.32693 14 1PX 0.00440 -0.02315 -0.01085 0.35688 -0.40399 15 1PY 0.01088 0.00751 -0.01833 0.19773 -0.28933 16 1PZ 0.00193 0.00251 0.00504 -0.18714 0.25586 17 5 C 1S 0.01428 0.00721 -0.00742 -0.00414 0.00459 18 1PX 0.00305 0.01741 -0.01833 -0.00618 0.00805 19 1PY 0.01224 -0.02384 0.00247 -0.00508 0.01832 20 1PZ 0.00958 -0.00001 -0.00108 0.01306 -0.00458 21 6 C 1S 0.01250 0.01138 -0.00923 -0.01369 0.00367 22 1PX 0.02135 0.02772 -0.00867 0.00325 -0.00553 23 1PY -0.00201 0.02086 -0.00600 -0.01293 0.00635 24 1PZ -0.00224 -0.00388 -0.01029 0.00364 -0.00117 25 7 C 1S -0.00151 0.00383 -0.01251 0.03038 0.04490 26 1PX -0.04802 -0.00524 -0.02428 -0.03001 -0.04256 27 1PY -0.01305 -0.03970 0.01566 0.00631 0.00094 28 1PZ 0.02376 0.01888 -0.15825 -0.00088 0.00692 29 8 C 1S 0.39693 0.14718 0.17441 -0.01062 -0.03380 30 1PX -0.55749 -0.20478 -0.29373 0.02404 0.05236 31 1PY 0.18543 0.11081 0.16447 -0.01550 -0.02829 32 1PZ -0.24866 -0.05542 0.76925 0.03248 0.04202 33 9 C 1S -0.03088 -0.02025 -0.03403 0.00279 0.00901 34 1PX 0.06372 0.03378 0.03634 -0.00748 -0.01484 35 1PY 0.02458 0.01574 0.03141 -0.00454 -0.01103 36 1PZ 0.02103 0.00678 -0.05957 -0.00498 -0.00569 37 10 C 1S 0.02496 0.01252 0.03723 -0.00034 -0.00223 38 1PX -0.04647 -0.02190 -0.06206 0.00186 0.00544 39 1PY 0.02336 0.00977 0.03270 -0.00116 -0.00375 40 1PZ 0.01358 0.00701 0.02154 0.00034 -0.00055 41 11 C 1S 0.00835 0.00609 0.01302 0.00112 0.00136 42 1PX -0.00474 -0.00620 -0.01469 -0.00350 -0.00538 43 1PY 0.00086 -0.00185 0.00028 -0.00161 -0.00309 44 1PZ -0.00441 -0.00320 -0.00972 -0.00066 -0.00072 45 12 C 1S 0.04285 -0.00459 -0.02347 -0.00932 -0.01505 46 1PX -0.05876 0.00143 0.03152 0.01472 0.02353 47 1PY 0.04449 -0.00011 -0.01749 -0.00934 -0.01429 48 1PZ 0.00248 -0.00091 0.01805 0.00025 -0.00063 49 13 H 1S 0.02496 0.02057 0.02966 0.50363 0.17757 50 14 H 1S 0.00061 -0.00323 -0.00556 0.00122 0.00240 51 15 H 1S -0.00417 -0.00114 0.00091 0.03738 -0.04496 52 16 H 1S -0.00362 -0.04328 0.01807 0.00488 -0.00245 53 17 H 1S -0.03031 -0.00888 0.05414 0.00482 0.00722 54 18 H 1S 0.00284 0.00099 -0.00720 -0.00075 -0.00100 55 19 H 1S 0.00703 -0.00016 -0.00058 -0.00206 -0.00345 56 20 H 1S -0.01008 -0.00539 0.02140 0.00183 0.00125 57 21 H 1S -0.02325 -0.00959 -0.02980 0.50326 -0.21556 58 22 H 1S -0.03603 0.03788 0.00584 -0.01150 0.00083 59 23 H 1S -0.00222 -0.00217 -0.00274 -0.00911 0.01094 60 24 H 1S -0.00056 -0.01266 -0.01603 0.00055 0.00212 61 25 H 1S 0.00134 0.00066 -0.03244 0.00036 0.00161 62 26 H 1S 0.00012 0.00019 -0.00588 -0.00011 0.00003 63 27 H 1S -0.01392 -0.00700 -0.01317 0.00151 0.00302 64 28 H 1S 0.03449 0.00990 -0.09579 -0.00548 -0.00668 65 29 H 1S -0.02478 -0.04287 -0.06534 0.01664 0.02238 66 30 H 1S -0.04345 -0.00151 0.19446 0.01826 0.02350 11 12 13 14 15 11 1PY 1.05718 12 1PZ 0.02428 1.11233 13 4 C 1S -0.23369 0.17221 1.08686 14 1PX -0.33087 0.25656 -0.02694 1.05190 15 1PY -0.10912 0.16041 0.02173 -0.04134 1.00784 16 1PZ 0.17305 -0.06322 0.03221 0.04007 -0.02961 17 5 C 1S 0.00740 0.01119 0.20054 -0.02673 -0.40245 18 1PX -0.00323 -0.00886 0.05919 0.08150 -0.08089 19 1PY 0.01638 0.00097 0.39893 -0.07032 -0.60230 20 1PZ 0.00893 0.00354 0.17410 -0.03227 -0.30616 21 6 C 1S 0.01323 -0.00756 -0.00306 -0.00954 0.00593 22 1PX -0.00553 -0.00144 0.00294 0.01421 -0.01770 23 1PY 0.01133 -0.00826 -0.00485 0.00587 0.01493 24 1PZ -0.00370 0.00344 -0.01043 0.00924 0.00502 25 7 C 1S -0.03470 -0.00809 0.00379 -0.00163 -0.00160 26 1PX 0.03687 0.01434 -0.00947 -0.00263 0.00238 27 1PY -0.00058 0.00266 -0.00750 -0.00622 -0.00210 28 1PZ 0.00035 0.00521 0.00944 0.01238 0.00701 29 8 C 1S -0.00011 -0.01584 0.01413 0.02587 0.01076 30 1PX -0.01373 0.02048 -0.02092 -0.03522 -0.01543 31 1PY 0.00935 -0.01314 0.00764 0.01193 0.00355 32 1PZ -0.04357 -0.05815 -0.03246 -0.06419 -0.03586 33 9 C 1S -0.00393 0.00313 -0.00049 -0.00218 -0.00080 34 1PX 0.00890 -0.00202 0.00237 0.00588 0.00313 35 1PY 0.00330 -0.00343 0.00034 0.00234 0.00089 36 1PZ 0.00607 0.00227 0.00290 0.00566 0.00363 37 10 C 1S -0.00044 -0.00333 0.00064 0.00069 -0.00003 38 1PX -0.00100 0.00501 -0.00127 -0.00189 -0.00049 39 1PY 0.00072 -0.00294 0.00053 0.00102 0.00014 40 1PZ -0.00085 -0.00181 0.00029 0.00020 -0.00015 41 11 C 1S -0.00219 -0.00182 0.00074 0.00033 -0.00014 42 1PX 0.00507 0.00258 -0.00099 0.00029 0.00068 43 1PY 0.00225 0.00055 -0.00047 0.00013 0.00011 44 1PZ 0.00126 0.00117 -0.00031 -0.00004 0.00015 45 12 C 1S 0.01149 0.00325 0.00226 0.00619 0.00304 46 1PX -0.01712 -0.00458 -0.00282 -0.00886 -0.00497 47 1PY 0.01115 0.00268 0.00258 0.00640 0.00322 48 1PZ -0.00042 -0.00050 -0.00082 -0.00108 -0.00064 49 13 H 1S 0.66962 0.47944 -0.00910 -0.00627 0.00485 50 14 H 1S -0.00054 -0.00793 0.50601 0.12946 -0.07796 51 15 H 1S -0.03442 0.01989 -0.00813 -0.00448 0.00509 52 16 H 1S -0.00245 0.00245 0.03397 -0.00495 -0.05699 53 17 H 1S -0.00543 -0.00437 -0.00372 -0.00721 -0.00387 54 18 H 1S 0.00080 0.00030 0.00036 0.00079 0.00050 55 19 H 1S 0.00260 0.00049 0.00007 0.00090 0.00059 56 20 H 1S -0.00164 -0.00089 -0.00205 -0.00280 -0.00138 57 21 H 1S 0.25707 -0.77192 -0.00265 -0.00693 -0.01127 58 22 H 1S 0.01067 -0.00113 0.51340 -0.69861 0.44508 59 23 H 1S 0.00364 -0.00912 0.00265 0.00706 0.00504 60 24 H 1S -0.00165 0.00148 -0.00239 0.00327 0.00236 61 25 H 1S -0.00016 0.00149 0.00148 0.00207 0.00111 62 26 H 1S 0.00012 0.00031 0.00021 0.00034 0.00023 63 27 H 1S -0.00151 0.00103 -0.00047 -0.00106 -0.00050 64 28 H 1S 0.00690 0.00757 0.00464 0.00949 0.00559 65 29 H 1S -0.01453 0.01465 0.00148 0.00131 0.00009 66 30 H 1S -0.02385 -0.01541 -0.00867 -0.01745 -0.00882 16 17 18 19 20 16 1PZ 1.10639 17 5 C 1S -0.17915 1.08541 18 1PX -0.03673 -0.04343 1.02621 19 1PY -0.30717 -0.00941 0.04042 1.00825 20 1PZ -0.05921 -0.02127 -0.02711 -0.02949 1.12007 21 6 C 1S -0.01181 0.20496 0.38301 -0.23087 0.07638 22 1PX 0.00192 -0.33933 -0.45438 0.35110 -0.11449 23 1PY 0.00519 0.26157 0.39781 -0.16869 0.07972 24 1PZ -0.00111 -0.06990 -0.11361 0.07851 0.05042 25 7 C 1S -0.00268 0.01917 0.03731 -0.01955 0.00274 26 1PX 0.00732 -0.03389 -0.06323 0.03414 -0.00589 27 1PY 0.00580 -0.01609 -0.02895 0.01416 -0.00337 28 1PZ -0.00673 0.01040 0.01647 -0.00800 0.00334 29 8 C 1S -0.01251 0.00231 0.00036 0.00049 0.00124 30 1PX 0.01876 -0.00635 -0.00627 0.00099 -0.00219 31 1PY -0.00703 0.00426 0.00638 -0.00286 0.00093 32 1PZ 0.02379 -0.00885 0.00696 -0.00660 -0.00693 33 9 C 1S 0.00048 0.00145 0.00332 -0.00196 0.00015 34 1PX -0.00205 -0.00188 -0.00554 0.00357 0.00003 35 1PY -0.00036 -0.00226 -0.00453 0.00259 -0.00037 36 1PZ -0.00204 0.00049 -0.00102 0.00122 0.00057 37 10 C 1S -0.00067 0.00082 0.00185 -0.00091 0.00009 38 1PX 0.00131 -0.00074 -0.00153 0.00063 -0.00012 39 1PY -0.00058 0.00012 0.00032 -0.00015 0.00003 40 1PZ -0.00031 0.00053 0.00124 -0.00069 0.00005 41 11 C 1S -0.00062 0.00204 0.00411 -0.00220 0.00035 42 1PX 0.00079 -0.00398 -0.00799 0.00452 -0.00068 43 1PY 0.00037 -0.00183 -0.00376 0.00198 -0.00032 44 1PZ 0.00027 -0.00098 -0.00206 0.00112 -0.00016 45 12 C 1S -0.00208 -0.00160 -0.00556 0.00316 0.00034 46 1PX 0.00266 0.00413 0.01062 -0.00658 -0.00012 47 1PY -0.00233 -0.00121 -0.00498 0.00275 0.00042 48 1PZ 0.00058 -0.00098 -0.00133 0.00073 -0.00021 49 13 H 1S 0.00551 0.03612 0.00717 0.05649 0.01752 50 14 H 1S 0.83265 0.00257 0.00498 -0.00634 -0.00762 51 15 H 1S 0.00548 0.51352 -0.65503 -0.39036 0.35665 52 16 H 1S -0.01666 -0.00985 -0.01190 0.00035 -0.00273 53 17 H 1S 0.00297 -0.00156 -0.00049 -0.00007 -0.00085 54 18 H 1S -0.00027 -0.00003 -0.00033 0.00026 0.00005 55 19 H 1S -0.00012 -0.00120 -0.00259 0.00154 -0.00013 56 20 H 1S 0.00160 -0.00226 -0.00363 0.00168 -0.00074 57 21 H 1S 0.01292 -0.00461 0.00019 -0.00170 0.00022 58 22 H 1S -0.15342 -0.01094 -0.01001 -0.00486 -0.00598 59 23 H 1S 0.00862 0.50621 -0.11406 0.07651 -0.83589 60 24 H 1S -0.00162 0.00262 0.00166 0.00575 -0.00719 61 25 H 1S -0.00106 0.00163 0.00241 -0.00124 0.00058 62 26 H 1S -0.00015 0.00016 0.00019 -0.00006 0.00005 63 27 H 1S 0.00043 0.00027 0.00072 -0.00054 0.00001 64 28 H 1S -0.00359 0.00093 -0.00169 0.00146 0.00097 65 29 H 1S 0.00140 0.00413 0.00431 -0.00231 0.00245 66 30 H 1S 0.00676 -0.00077 0.00555 -0.00378 -0.00183 21 22 23 24 25 21 6 C 1S 1.08435 22 1PX -0.01743 0.97369 23 1PY -0.04368 -0.00672 1.05291 24 1PZ 0.00567 -0.00765 0.00947 1.15427 25 7 C 1S -0.00524 -0.02514 0.00033 -0.01051 1.08254 26 1PX 0.02367 0.05612 0.01718 0.00839 -0.03371 27 1PY 0.01476 0.02864 0.01026 0.00336 -0.02260 28 1PZ -0.00661 -0.00763 -0.00450 -0.00615 0.10019 29 8 C 1S 0.02295 0.03321 0.02549 -0.00875 0.26125 30 1PX -0.01992 -0.02415 -0.02254 0.00937 0.07810 31 1PY -0.00940 -0.01251 -0.00459 0.00449 -0.51140 32 1PZ -0.06183 -0.11331 -0.06043 0.02876 0.00928 33 9 C 1S -0.00384 -0.00686 -0.00472 -0.00009 -0.00098 34 1PX 0.00835 0.01450 0.00887 -0.00120 0.00462 35 1PY 0.00479 0.00777 0.00547 -0.00016 0.01457 36 1PZ 0.00610 0.01092 0.00588 -0.00217 -0.00107 37 10 C 1S -0.00125 -0.00298 -0.00065 0.00026 -0.02697 38 1PX 0.00076 0.00232 -0.00004 -0.00039 0.02339 39 1PY -0.00063 -0.00106 -0.00016 0.00065 0.00114 40 1PZ -0.00067 -0.00178 -0.00031 0.00013 -0.01286 41 11 C 1S -0.00161 -0.00419 -0.00126 -0.00045 -0.00553 42 1PX 0.00385 0.00838 0.00349 0.00043 0.01860 43 1PY 0.00108 0.00332 0.00092 0.00077 -0.00436 44 1PZ 0.00101 0.00241 0.00079 0.00015 -0.00475 45 12 C 1S 0.00317 0.01084 0.00385 -0.00035 0.21217 46 1PX -0.00884 -0.01921 -0.00958 0.00200 -0.39810 47 1PY 0.00407 0.01156 0.00359 0.00016 0.26458 48 1PZ -0.00001 -0.00035 0.00043 0.00038 0.07249 49 13 H 1S 0.00480 -0.00325 0.00332 -0.00150 -0.00419 50 14 H 1S -0.00943 0.01341 -0.00464 0.00561 -0.00108 51 15 H 1S -0.01265 -0.00277 -0.01250 0.00048 -0.00930 52 16 H 1S 0.51524 -0.01228 -0.67039 -0.50917 0.00686 53 17 H 1S -0.00448 -0.00896 -0.00480 0.00239 0.03154 54 18 H 1S 0.00084 0.00157 0.00086 -0.00031 -0.00061 55 19 H 1S 0.00152 0.00323 0.00155 -0.00002 0.04008 56 20 H 1S 0.00146 0.00254 0.00105 0.00091 0.01205 57 21 H 1S 0.00108 0.00271 0.00150 -0.00183 -0.00299 58 22 H 1S 0.03824 -0.04680 0.03819 -0.00757 0.00775 59 23 H 1S -0.00141 0.00751 -0.00404 0.01025 -0.00055 60 24 H 1S 0.49007 -0.01117 -0.25317 0.81539 -0.01711 61 25 H 1S -0.00083 -0.00056 -0.00066 -0.00070 -0.02475 62 26 H 1S 0.00030 0.00043 0.00030 -0.00025 -0.00413 63 27 H 1S -0.00078 -0.00127 -0.00100 0.00000 0.00912 64 28 H 1S 0.00995 0.01792 0.00983 -0.00465 0.01586 65 29 H 1S 0.01605 0.02234 0.00708 -0.01631 -0.01089 66 30 H 1S -0.00038 -0.01410 0.00126 0.00495 0.37973 26 27 28 29 30 26 1PX 0.95023 27 1PY 0.02778 1.02730 28 1PZ -0.00077 -0.03867 1.21025 29 8 C 1S 0.07372 0.51408 0.06704 1.15736 30 1PX 0.08086 0.03634 0.02766 -0.06017 0.96548 31 1PY -0.02059 -0.59637 -0.14138 0.08069 -0.05068 32 1PZ 0.05342 0.00532 0.31601 0.09052 -0.10620 33 9 C 1S -0.01414 -0.01975 0.00791 0.25257 0.33225 34 1PX 0.01998 0.04071 -0.00667 -0.44511 -0.38489 35 1PY -0.00003 0.03212 -0.00346 -0.29305 -0.34828 36 1PZ -0.00470 -0.00445 -0.02463 -0.01684 -0.01404 37 10 C 1S -0.00744 -0.00595 -0.00295 -0.00117 -0.00295 38 1PX -0.00731 0.01492 0.00226 0.01387 0.00739 39 1PY 0.01632 -0.02208 0.00771 0.00701 -0.01282 40 1PZ -0.00552 -0.00071 -0.01162 0.00433 0.00213 41 11 C 1S 0.00468 -0.00009 -0.00784 -0.02536 -0.01154 42 1PX -0.00588 -0.02525 0.01867 0.02048 -0.00352 43 1PY 0.00418 0.00958 0.01495 -0.00286 -0.01368 44 1PZ -0.00605 0.00230 0.00014 0.01191 0.00860 45 12 C 1S 0.31633 -0.24363 0.12781 0.00167 -0.01483 46 1PX -0.37237 0.40905 -0.15983 -0.00288 0.02701 47 1PY 0.33724 -0.18176 0.09583 -0.00863 -0.00305 48 1PZ 0.04822 -0.04725 0.04517 0.00476 -0.00172 49 13 H 1S 0.01173 0.00585 0.01087 -0.02771 0.04159 50 14 H 1S 0.00111 0.00044 -0.00078 0.00200 -0.00297 51 15 H 1S 0.01721 0.00804 -0.00187 0.00412 -0.00211 52 16 H 1S -0.01221 -0.00697 0.00000 -0.00845 0.00736 53 17 H 1S 0.00499 0.04236 0.03110 0.00727 -0.01336 54 18 H 1S 0.00024 0.00237 0.00015 -0.00137 -0.00135 55 19 H 1S 0.03629 -0.03840 0.02182 0.01073 0.00254 56 20 H 1S -0.00179 -0.01020 -0.02982 0.02764 -0.00098 57 21 H 1S -0.00430 0.00090 -0.01991 0.02879 -0.04564 58 22 H 1S -0.00894 -0.00116 -0.00081 -0.00754 0.01044 59 23 H 1S 0.00029 0.00045 -0.00070 0.00008 -0.00025 60 24 H 1S 0.02667 0.01311 -0.00553 0.00101 0.00041 61 25 H 1S -0.01234 0.01142 0.05346 0.01506 0.00621 62 26 H 1S -0.00326 0.00469 0.00431 0.00003 0.00204 63 27 H 1S 0.00411 -0.00012 -0.00338 0.04080 0.03783 64 28 H 1S -0.00746 0.01557 -0.02509 -0.00752 0.01591 65 29 H 1S -0.00527 0.00595 -0.02197 0.03798 -0.04520 66 30 H 1S 0.04338 -0.07177 -0.83893 0.04679 -0.00287 31 32 33 34 35 31 1PY 0.96719 32 1PZ 0.04913 0.89046 33 9 C 1S 0.24337 -0.01849 1.08355 34 1PX -0.40257 0.02033 0.01274 0.98057 35 1PY -0.16912 0.01728 0.04267 0.00463 1.06824 36 1PZ -0.01028 0.17629 0.01064 0.02691 -0.02071 37 10 C 1S 0.00140 0.00324 0.20279 0.33685 -0.25144 38 1PX 0.02200 -0.00150 -0.36860 -0.43824 0.36981 39 1PY 0.00900 0.01086 0.21861 0.33045 -0.14776 40 1PZ 0.00027 -0.00561 0.13153 0.18685 -0.13188 41 11 C 1S 0.00715 -0.00718 -0.00345 -0.00399 0.00638 42 1PX -0.01550 0.01325 0.00631 0.01196 0.00558 43 1PY -0.02219 0.00621 -0.00689 -0.01712 0.01780 44 1PZ 0.00049 0.00528 -0.01267 -0.00379 -0.00838 45 12 C 1S 0.01824 0.02899 -0.01162 -0.00565 0.01047 46 1PX -0.03918 -0.04804 -0.00520 -0.00307 0.00847 47 1PY 0.02812 0.03104 -0.01125 -0.00836 0.00900 48 1PZ -0.00120 -0.02494 -0.00257 -0.00376 0.00351 49 13 H 1S -0.02117 -0.05831 0.00587 -0.00814 -0.00510 50 14 H 1S 0.00169 0.00416 -0.00051 0.00066 0.00051 51 15 H 1S -0.00261 -0.02106 -0.00117 0.00255 0.00159 52 16 H 1S -0.00331 -0.00324 0.00382 -0.00529 -0.00391 53 17 H 1S 0.01491 -0.04410 0.50231 -0.08219 0.65595 54 18 H 1S -0.00194 0.01035 -0.00010 -0.00605 0.00224 55 19 H 1S -0.00028 0.00937 0.03733 0.04642 -0.03677 56 20 H 1S -0.03111 -0.02313 0.00392 0.00304 -0.00200 57 21 H 1S 0.02656 0.08526 -0.00569 0.00629 0.00532 58 22 H 1S -0.00444 0.01789 0.00175 -0.00330 -0.00201 59 23 H 1S 0.00074 0.00432 -0.00012 0.00005 0.00006 60 24 H 1S -0.00065 0.01992 -0.00207 0.00288 0.00262 61 25 H 1S -0.02718 0.03281 0.00082 -0.00112 -0.00135 62 26 H 1S -0.00194 0.00615 -0.00914 -0.01211 0.00447 63 27 H 1S 0.03548 -0.00695 -0.01022 0.00034 0.00882 64 28 H 1S 0.00071 0.06344 0.50399 0.11858 0.27925 65 29 H 1S 0.02842 0.18394 -0.00934 0.00889 0.00840 66 30 H 1S -0.03827 -0.12879 0.00112 -0.00192 0.00315 36 37 38 39 40 36 1PZ 1.14236 37 10 C 1S -0.11682 1.08659 38 1PX 0.18256 0.03479 1.04705 39 1PY -0.12436 0.01530 0.04382 1.01207 40 1PZ 0.00741 -0.02843 0.03702 0.03441 1.10601 41 11 C 1S -0.01058 0.20002 -0.01216 -0.39520 0.19631 42 1PX -0.01237 -0.01911 0.08717 0.01426 -0.00530 43 1PY -0.00514 0.39395 0.00001 -0.57759 0.33434 44 1PZ 0.00179 -0.19552 -0.00146 0.33456 -0.09099 45 12 C 1S -0.00267 -0.00258 0.00654 0.00826 0.01312 46 1PX 0.01077 -0.00630 0.01713 0.01772 0.00038 47 1PY -0.00163 -0.00565 -0.00666 0.01978 -0.00719 48 1PZ 0.00321 0.01167 0.00986 -0.00509 0.00161 49 13 H 1S 0.00459 -0.00505 0.00861 -0.00444 -0.00305 50 14 H 1S -0.00001 0.00031 -0.00058 0.00035 0.00015 51 15 H 1S 0.00205 -0.00085 0.00079 -0.00029 -0.00057 52 16 H 1S -0.00017 -0.00064 0.00146 -0.00088 -0.00034 53 17 H 1S -0.52156 -0.00956 0.00792 0.00336 -0.00594 54 18 H 1S 0.01033 0.50659 -0.02571 -0.10901 -0.83933 55 19 H 1S -0.01442 -0.00903 0.00555 0.00578 -0.00634 56 20 H 1S -0.00032 0.03540 -0.00054 -0.05663 0.02094 57 21 H 1S -0.00644 0.00559 -0.00957 0.00531 0.00330 58 22 H 1S -0.00191 -0.00016 0.00076 -0.00054 0.00006 59 23 H 1S -0.00033 0.00012 -0.00020 0.00015 0.00007 60 24 H 1S -0.00079 -0.00005 -0.00060 0.00066 -0.00016 61 25 H 1S -0.00383 -0.00462 -0.00206 0.00383 -0.00094 62 26 H 1S 0.00730 0.00299 -0.00622 0.00432 -0.00672 63 27 H 1S 0.00002 0.51308 0.69074 0.42545 0.22481 64 28 H 1S 0.77790 0.00112 0.00241 -0.00859 -0.00699 65 29 H 1S -0.01355 0.00761 -0.01336 0.00862 0.00411 66 30 H 1S 0.02164 -0.00149 -0.00129 -0.00187 -0.00598 41 42 43 44 45 41 11 C 1S 1.08599 42 1PX 0.04146 1.02953 43 1PY -0.01153 -0.04686 1.00856 44 1PZ 0.02956 -0.03396 0.03435 1.12189 45 12 C 1S 0.20263 -0.37746 -0.21694 -0.11725 1.08005 46 1PX 0.34096 -0.45064 -0.33793 -0.16676 0.02995 47 1PY 0.25005 -0.37684 -0.14454 -0.11549 -0.04853 48 1PZ 0.10481 -0.16727 -0.11108 0.02255 -0.01051 49 13 H 1S -0.00247 0.00306 0.00065 0.00160 0.00339 50 14 H 1S 0.00002 0.00010 0.00012 -0.00003 0.00018 51 15 H 1S -0.00130 0.00258 0.00110 0.00071 0.00292 52 16 H 1S 0.00044 -0.00117 -0.00094 -0.00008 -0.00015 53 17 H 1S 0.03449 0.00050 0.05674 -0.01964 0.00789 54 18 H 1S 0.00222 -0.00626 -0.00727 0.01053 -0.01070 55 19 H 1S 0.51345 0.67912 -0.42765 -0.25324 -0.01363 56 20 H 1S -0.00658 0.00255 -0.00571 0.00312 0.49466 57 21 H 1S 0.00195 -0.00197 0.00015 -0.00144 -0.00105 58 22 H 1S 0.00045 -0.00135 -0.00071 -0.00026 -0.00322 59 23 H 1S -0.00001 0.00001 0.00009 -0.00001 -0.00008 60 24 H 1S -0.00172 0.00353 0.00195 0.00067 0.00188 61 25 H 1S -0.00154 0.00883 0.01252 0.01335 0.51365 62 26 H 1S 0.50610 0.00928 0.10888 0.83796 0.00014 63 27 H 1S -0.00969 0.00817 -0.00308 0.00578 0.03700 64 28 H 1S -0.00245 -0.00505 -0.00352 -0.00118 -0.00529 65 29 H 1S 0.00155 -0.00120 0.00227 -0.00183 -0.00013 66 30 H 1S 0.00708 0.00024 -0.00902 0.00489 0.07609 46 47 48 49 50 46 1PX 0.95875 47 1PY 0.02007 1.06410 48 1PZ -0.00504 -0.03896 1.12281 49 13 H 1S -0.00411 0.00232 -0.00144 0.86441 50 14 H 1S -0.00034 0.00026 0.00010 -0.01295 0.86332 51 15 H 1S -0.00510 0.00281 0.00012 -0.01228 -0.00646 52 16 H 1S 0.00055 -0.00030 -0.00064 0.00602 0.00527 53 17 H 1S -0.00254 0.00628 0.00070 -0.00268 0.00028 54 18 H 1S -0.01097 -0.00528 -0.00600 0.00061 0.00000 55 19 H 1S 0.00193 -0.01405 -0.00396 0.00034 0.00011 56 20 H 1S -0.04887 -0.66565 0.52748 -0.00103 0.00013 57 21 H 1S 0.00118 -0.00020 0.00256 0.02251 0.06156 58 22 H 1S 0.00500 -0.00314 0.00007 0.00464 0.01578 59 23 H 1S 0.00032 0.00005 0.00006 0.00519 0.06399 60 24 H 1S -0.00413 0.00184 0.00183 0.00147 0.01117 61 25 H 1S 0.06630 -0.26500 -0.79675 0.00265 -0.00022 62 26 H 1S -0.00539 0.00133 -0.00453 0.00052 -0.00004 63 27 H 1S 0.04850 0.03605 0.01210 0.00213 -0.00019 64 28 H 1S 0.00748 -0.00477 0.00310 0.00855 -0.00052 65 29 H 1S 0.00026 0.00257 0.00786 0.00980 0.00117 66 30 H 1S -0.10852 0.05786 -0.06833 -0.01860 0.00090 51 52 53 54 55 51 15 H 1S 0.87491 52 16 H 1S 0.00637 0.87501 53 17 H 1S -0.00167 -0.00033 0.85613 54 18 H 1S 0.00034 -0.00008 -0.01224 0.86947 55 19 H 1S 0.00096 -0.00042 -0.01113 -0.00649 0.87351 56 20 H 1S 0.00061 -0.00032 0.00415 0.00485 0.00216 57 21 H 1S 0.00262 0.00247 0.00643 -0.00085 0.00033 58 22 H 1S -0.00274 -0.01203 0.00215 -0.00031 -0.00077 59 23 H 1S 0.01502 -0.01372 0.00038 -0.00005 0.00000 60 24 H 1S -0.01732 0.01786 0.00222 -0.00005 0.00128 61 25 H 1S -0.00017 0.00033 0.00430 0.01138 -0.01211 62 26 H 1S 0.00006 0.00012 0.00561 0.06362 0.01739 63 27 H 1S -0.00026 0.00091 0.00385 0.01703 -0.00309 64 28 H 1S 0.00346 0.00017 0.02880 0.06033 0.00128 65 29 H 1S 0.00386 -0.01760 0.01522 -0.00169 0.00137 66 30 H 1S -0.00496 -0.00074 -0.00919 0.01118 0.00723 56 57 58 59 60 56 20 H 1S 0.85721 57 21 H 1S 0.00246 0.86599 58 22 H 1S 0.00044 -0.01500 0.87765 59 23 H 1S 0.00018 0.01160 -0.00662 0.87016 60 24 H 1S 0.00253 -0.00071 0.00277 0.06205 0.85661 61 25 H 1S 0.01314 -0.00436 -0.00012 -0.00018 -0.00140 62 26 H 1S -0.01281 -0.00081 -0.00006 -0.00004 -0.00031 63 27 H 1S -0.01102 -0.00221 0.00062 -0.00004 -0.00066 64 28 H 1S 0.00339 -0.01177 -0.00282 -0.00067 -0.00245 65 29 H 1S 0.00373 -0.00809 0.00046 0.00814 0.05017 66 30 H 1S 0.02434 0.02314 0.00690 0.00083 0.00315 61 62 63 64 65 61 25 H 1S 0.88283 62 26 H 1S 0.06258 0.85699 63 27 H 1S 0.00174 -0.00627 0.87078 64 28 H 1S -0.00266 0.01084 -0.01384 0.84421 65 29 H 1S -0.00147 -0.00161 -0.00337 -0.02478 0.87446 66 30 H 1S 0.02485 0.00723 0.00349 0.02199 0.06646 66 66 30 H 1S 0.80093 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.06390 2 1PX 0.00000 0.89675 3 1PY 0.00000 0.00000 1.02064 4 1PZ 0.00000 0.00000 0.00000 1.08582 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.15668 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92479 7 1PY 0.00000 0.96261 8 1PZ 0.00000 0.00000 1.12062 9 3 C 1S 0.00000 0.00000 0.00000 1.07748 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97953 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05718 12 1PZ 0.00000 1.11233 13 4 C 1S 0.00000 0.00000 1.08686 14 1PX 0.00000 0.00000 0.00000 1.05190 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00784 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.10639 17 5 C 1S 0.00000 1.08541 18 1PX 0.00000 0.00000 1.02621 19 1PY 0.00000 0.00000 0.00000 1.00825 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12007 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08435 22 1PX 0.00000 0.97369 23 1PY 0.00000 0.00000 1.05291 24 1PZ 0.00000 0.00000 0.00000 1.15427 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.08254 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.95023 27 1PY 0.00000 1.02730 28 1PZ 0.00000 0.00000 1.21025 29 8 C 1S 0.00000 0.00000 0.00000 1.15736 30 1PX 0.00000 0.00000 0.00000 0.00000 0.96548 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.96719 32 1PZ 0.00000 0.89046 33 9 C 1S 0.00000 0.00000 1.08355 34 1PX 0.00000 0.00000 0.00000 0.98057 35 1PY 0.00000 0.00000 0.00000 0.00000 1.06824 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.14236 37 10 C 1S 0.00000 1.08659 38 1PX 0.00000 0.00000 1.04705 39 1PY 0.00000 0.00000 0.00000 1.01207 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.10601 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 11 C 1S 1.08599 42 1PX 0.00000 1.02953 43 1PY 0.00000 0.00000 1.00856 44 1PZ 0.00000 0.00000 0.00000 1.12189 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 1.08005 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.95875 47 1PY 0.00000 1.06410 48 1PZ 0.00000 0.00000 1.12281 49 13 H 1S 0.00000 0.00000 0.00000 0.86441 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.86332 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 15 H 1S 0.87491 52 16 H 1S 0.00000 0.87501 53 17 H 1S 0.00000 0.00000 0.85613 54 18 H 1S 0.00000 0.00000 0.00000 0.86947 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.87351 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 20 H 1S 0.85721 57 21 H 1S 0.00000 0.86599 58 22 H 1S 0.00000 0.00000 0.87765 59 23 H 1S 0.00000 0.00000 0.00000 0.87016 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.85661 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.88283 62 26 H 1S 0.00000 0.85699 63 27 H 1S 0.00000 0.00000 0.87078 64 28 H 1S 0.00000 0.00000 0.00000 0.84421 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87446 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.80093 Gross orbital populations: 1 1 1 C 1S 1.06390 2 1PX 0.89675 3 1PY 1.02064 4 1PZ 1.08582 5 2 C 1S 1.15668 6 1PX 0.92479 7 1PY 0.96261 8 1PZ 1.12062 9 3 C 1S 1.07748 10 1PX 0.97953 11 1PY 1.05718 12 1PZ 1.11233 13 4 C 1S 1.08686 14 1PX 1.05190 15 1PY 1.00784 16 1PZ 1.10639 17 5 C 1S 1.08541 18 1PX 1.02621 19 1PY 1.00825 20 1PZ 1.12007 21 6 C 1S 1.08435 22 1PX 0.97369 23 1PY 1.05291 24 1PZ 1.15427 25 7 C 1S 1.08254 26 1PX 0.95023 27 1PY 1.02730 28 1PZ 1.21025 29 8 C 1S 1.15736 30 1PX 0.96548 31 1PY 0.96719 32 1PZ 0.89046 33 9 C 1S 1.08355 34 1PX 0.98057 35 1PY 1.06824 36 1PZ 1.14236 37 10 C 1S 1.08659 38 1PX 1.04705 39 1PY 1.01207 40 1PZ 1.10601 41 11 C 1S 1.08599 42 1PX 1.02953 43 1PY 1.00856 44 1PZ 1.12189 45 12 C 1S 1.08005 46 1PX 0.95875 47 1PY 1.06410 48 1PZ 1.12281 49 13 H 1S 0.86441 50 14 H 1S 0.86332 51 15 H 1S 0.87491 52 16 H 1S 0.87501 53 17 H 1S 0.85613 54 18 H 1S 0.86947 55 19 H 1S 0.87351 56 20 H 1S 0.85721 57 21 H 1S 0.86599 58 22 H 1S 0.87765 59 23 H 1S 0.87016 60 24 H 1S 0.85661 61 25 H 1S 0.88283 62 26 H 1S 0.85699 63 27 H 1S 0.87078 64 28 H 1S 0.84421 65 29 H 1S 0.87446 66 30 H 1S 0.80093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164710 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.226524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.252994 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.239939 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.265213 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.270315 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.980489 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.274721 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.251717 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245978 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225716 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.864409 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863316 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.874910 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.875013 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856128 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869467 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.873510 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857207 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865993 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.877650 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870157 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856609 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.882832 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.856987 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.870782 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.844214 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.874458 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.800932 Mulliken charges: 1 1 C -0.067106 2 C -0.164710 3 C -0.226524 4 C -0.252994 5 C -0.239939 6 C -0.265213 7 C -0.270315 8 C 0.019511 9 C -0.274721 10 C -0.251717 11 C -0.245978 12 C -0.225716 13 H 0.135591 14 H 0.136684 15 H 0.125090 16 H 0.124987 17 H 0.143872 18 H 0.130533 19 H 0.126490 20 H 0.142793 21 H 0.134007 22 H 0.122350 23 H 0.129843 24 H 0.143391 25 H 0.117168 26 H 0.143013 27 H 0.129218 28 H 0.155786 29 H 0.125542 30 H 0.199068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058436 2 C -0.164710 3 C 0.043074 4 C 0.006040 5 C 0.014993 6 C 0.003164 7 C -0.071248 8 C 0.019511 9 C 0.024936 10 C 0.008034 11 C 0.023525 12 C 0.034245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8985 Y= -0.8289 Z= -1.1856 Tot= 1.7029 N-N= 4.080531067235D+02 E-N=-7.320007720017D+02 KE=-4.337159250119D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.149198 -1.208113 2 O -1.079825 -1.141170 3 O -1.016195 -1.071777 4 O -0.956255 -1.012472 5 O -0.942683 -1.009988 6 O -0.894015 -0.949685 7 O -0.817549 -0.864436 8 O -0.776053 -0.823788 9 O -0.745085 -0.800065 10 O -0.735372 -0.788025 11 O -0.655137 -0.711200 12 O -0.612202 -0.645681 13 O -0.604572 -0.629982 14 O -0.578183 -0.622029 15 O -0.546314 -0.581904 16 O -0.537275 -0.581085 17 O -0.529421 -0.573267 18 O -0.525926 -0.584803 19 O -0.515692 -0.532154 20 O -0.497998 -0.528945 21 O -0.483231 -0.526392 22 O -0.475792 -0.478304 23 O -0.465611 -0.502406 24 O -0.457909 -0.488875 25 O -0.445548 -0.482069 26 O -0.431084 -0.486990 27 O -0.422284 -0.486017 28 O -0.414640 -0.483942 29 O -0.399807 -0.437706 30 O -0.391834 -0.437542 31 O -0.373899 -0.435892 32 O -0.367237 -0.416525 33 O -0.251495 -0.362567 34 V 0.020785 -0.331323 35 V 0.083626 -0.291567 36 V 0.110486 -0.286190 37 V 0.143370 -0.221339 38 V 0.149200 -0.215920 39 V 0.156480 -0.210627 40 V 0.157864 -0.223561 41 V 0.163739 -0.219325 42 V 0.166425 -0.227472 43 V 0.174147 -0.216792 44 V 0.178734 -0.228392 45 V 0.181903 -0.218628 46 V 0.195486 -0.254286 47 V 0.196995 -0.251712 48 V 0.204080 -0.250833 49 V 0.209466 -0.255596 50 V 0.210654 -0.241094 51 V 0.216565 -0.247614 52 V 0.218538 -0.251004 53 V 0.219985 -0.248530 54 V 0.221604 -0.251222 55 V 0.227559 -0.245332 56 V 0.230737 -0.254615 57 V 0.232439 -0.250566 58 V 0.234119 -0.272107 59 V 0.236537 -0.260829 60 V 0.238583 -0.258458 61 V 0.240624 -0.273424 62 V 0.242901 -0.249404 63 V 0.245091 -0.251199 64 V 0.248141 -0.260880 65 V 0.248726 -0.268334 66 V 0.260818 -0.221058 Total kinetic energy from orbitals=-4.337159250119D+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 0.036339432 -0.087832880 0.074850281 2 6 -0.179810667 0.039289378 -0.106993760 3 6 -0.023471030 -0.001009045 0.009759072 4 6 0.000075521 -0.001711528 0.001276550 5 6 -0.002740685 0.001442191 0.000200169 6 6 0.014196992 -0.039695140 -0.021803184 7 6 0.088083797 -0.053993452 0.050653395 8 6 0.035221093 0.132122327 -0.113704373 9 6 0.017904417 0.016647477 -0.008230929 10 6 0.002622469 -0.000217729 0.000789242 11 6 -0.000137639 0.000944449 -0.001290175 12 6 -0.004790996 -0.075037984 -0.003508121 13 1 -0.000644044 0.000062708 0.000470575 14 1 -0.000121032 -0.000295330 0.000019180 15 1 -0.000198973 -0.000678240 0.000314591 16 1 0.000634670 -0.001086730 -0.001240006 17 1 -0.000438404 0.000435960 -0.001167228 18 1 -0.000632684 0.000121665 0.000080355 19 1 0.000376321 -0.000166886 0.000241804 20 1 -0.000710582 -0.002897023 0.000864740 21 1 -0.000138984 -0.000083209 -0.000197335 22 1 -0.000453628 0.000110660 0.000138985 23 1 0.000244071 0.000282007 -0.000184115 24 1 0.003425767 -0.000542824 -0.001302653 25 1 -0.002261660 -0.004648631 0.004258780 26 1 0.000251341 -0.000169058 -0.000533500 27 1 0.000034119 0.000191411 -0.000405504 28 1 0.001750198 -0.000076343 -0.000571279 29 1 0.002227360 0.015709912 0.057735746 30 1 0.013163439 0.062781888 0.059478699 ------------------------------------------------------------------- Cartesian Forces: Max 0.179810667 RMS 0.037327240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139869272 RMS 0.019631207 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 --- 0.00534 0.00537 0.00563 0.00564 0.00874 Eigenvalues --- 0.01104 0.01330 0.01409 0.01475 0.02092 Eigenvalues --- 0.02335 0.02767 0.02844 0.03225 0.03828 Eigenvalues --- 0.03871 0.03899 0.04164 0.04165 0.04823 Eigenvalues --- 0.04826 0.05071 0.05087 0.05540 0.05542 Eigenvalues --- 0.05865 0.05866 0.06846 0.07212 0.08012 Eigenvalues --- 0.08012 0.08040 0.08040 0.08386 0.08387 Eigenvalues --- 0.08905 0.09005 0.09317 0.09410 0.09475 Eigenvalues --- 0.09477 0.10210 0.10943 0.12113 0.12121 Eigenvalues --- 0.14168 0.16343 0.17846 0.18623 0.18741 Eigenvalues --- 0.19123 0.20053 0.20185 0.23722 0.27567 Eigenvalues --- 0.27856 0.27941 0.28017 0.28033 0.28111 Eigenvalues --- 0.31054 0.31109 0.31777 0.31818 0.32526 Eigenvalues --- 0.32526 0.32622 0.32622 0.32766 0.32766 Eigenvalues --- 0.32801 0.32801 0.32894 0.32894 0.32925 Eigenvalues --- 0.32925 0.33141 0.33141 0.33163 0.33163 Eigenvalues --- 0.37230 0.37230 0.43830 0.54297 RFO step: Lambda=-1.62747414D-01 EMin= 5.34179053D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.04631715 RMS(Int)= 0.00059020 Iteration 2 RMS(Cart)= 0.00071468 RMS(Int)= 0.00025749 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53298 0.13987 0.00000 0.10751 0.10727 2.64025 R2 2.84634 0.01123 0.00000 0.01687 0.01702 2.86336 R3 3.22548 -0.04790 0.00000 -0.07770 -0.07673 3.14875 R4 2.02201 0.05856 0.00000 0.05839 0.05839 2.08040 R5 2.83371 -0.02922 0.00000 -0.02862 -0.02869 2.80503 R6 3.21253 -0.12013 0.00000 -0.18501 -0.18589 3.02664 R7 2.90431 0.01284 0.00000 0.01013 0.00994 2.91425 R8 2.09402 0.00002 0.00000 0.00003 0.00003 2.09405 R9 2.09893 -0.00017 0.00000 -0.00018 -0.00018 2.09874 R10 2.89936 0.01706 0.00000 0.01460 0.01464 2.91400 R11 2.09184 0.00022 0.00000 0.00023 0.00023 2.09207 R12 2.08767 -0.00019 0.00000 -0.00020 -0.00020 2.08746 R13 2.90222 0.00976 0.00000 0.00739 0.00741 2.90963 R14 2.08805 -0.00011 0.00000 -0.00012 -0.00012 2.08794 R15 2.09237 0.00012 0.00000 0.00013 0.00013 2.09251 R16 2.09464 -0.00062 0.00000 -0.00067 -0.00067 2.09396 R17 2.09721 0.00159 0.00000 0.00174 0.00174 2.09895 R18 2.53298 0.13705 0.00000 0.10285 0.10304 2.63602 R19 2.84634 0.04055 0.00000 0.04942 0.04957 2.89591 R20 2.02201 0.08280 0.00000 0.08257 0.08257 2.10458 R21 2.83371 -0.02625 0.00000 -0.02619 -0.02629 2.80743 R22 2.90431 0.01373 0.00000 0.01176 0.01178 2.91608 R23 2.09402 0.00057 0.00000 0.00062 0.00062 2.09464 R24 2.09893 -0.00003 0.00000 -0.00004 -0.00004 2.09889 R25 2.89936 0.01888 0.00000 0.01631 0.01597 2.91533 R26 2.09184 0.00009 0.00000 0.00010 0.00010 2.09194 R27 2.08767 0.00001 0.00000 0.00001 0.00001 2.08768 R28 2.90222 0.00479 0.00000 0.00297 0.00321 2.90543 R29 2.08805 0.00009 0.00000 0.00010 0.00010 2.08816 R30 2.09237 0.00050 0.00000 0.00054 0.00054 2.09292 R31 2.09464 0.00220 0.00000 0.00239 0.00239 2.09703 R32 2.09721 0.00216 0.00000 0.00236 0.00236 2.09957 A1 2.15037 -0.00112 0.00000 0.00573 0.00494 2.15531 A2 1.52174 -0.00396 0.00000 -0.00834 -0.00781 1.51393 A3 1.76142 0.00772 0.00000 0.01986 0.01988 1.78129 A4 2.53199 0.00058 0.00000 -0.01092 -0.01139 2.52060 A5 1.63917 0.00742 0.00000 0.01656 0.01653 1.65570 A6 1.68793 -0.00486 0.00000 -0.00501 -0.00476 1.68317 A7 2.15350 -0.00491 0.00000 -0.00022 0.00026 2.15376 A8 1.61553 0.00392 0.00000 0.00831 0.00753 1.62306 A9 2.42036 0.00085 0.00000 -0.00834 -0.00798 2.41238 A10 1.96637 -0.00785 0.00000 -0.01388 -0.01416 1.95221 A11 1.91877 0.00465 0.00000 0.00619 0.00623 1.92501 A12 1.89516 -0.00021 0.00000 0.00093 0.00107 1.89624 A13 1.91452 0.00227 0.00000 0.00275 0.00287 1.91738 A14 1.91670 0.00274 0.00000 0.00586 0.00589 1.92259 A15 1.84853 -0.00119 0.00000 -0.00102 -0.00108 1.84745 A16 1.93342 0.02206 0.00000 0.02519 0.02520 1.95861 A17 1.91278 -0.00189 0.00000 -0.00369 -0.00375 1.90903 A18 1.92175 -0.01168 0.00000 -0.01110 -0.01103 1.91072 A19 1.91383 -0.00954 0.00000 -0.01027 -0.01024 1.90359 A20 1.92494 -0.00350 0.00000 -0.00345 -0.00346 1.92148 A21 1.85554 0.00361 0.00000 0.00214 0.00207 1.85762 A22 1.93602 0.01456 0.00000 0.01293 0.01298 1.94899 A23 1.92505 -0.00211 0.00000 -0.00382 -0.00393 1.92112 A24 1.91326 -0.00640 0.00000 -0.00295 -0.00288 1.91038 A25 1.91992 -0.00972 0.00000 -0.00896 -0.00886 1.91106 A26 1.91253 0.00073 0.00000 0.00122 0.00110 1.91363 A27 1.85535 0.00233 0.00000 0.00102 0.00102 1.85637 A28 1.96106 -0.01808 0.00000 -0.02648 -0.02629 1.93478 A29 1.91981 0.00756 0.00000 0.00857 0.00841 1.92821 A30 1.89424 0.00610 0.00000 0.01227 0.01227 1.90651 A31 1.91700 0.00622 0.00000 0.00933 0.00940 1.92640 A32 1.92072 0.00260 0.00000 0.00140 0.00132 1.92204 A33 1.84746 -0.00346 0.00000 -0.00362 -0.00368 1.84378 A34 1.61025 -0.02432 0.00000 -0.03371 -0.03324 1.57701 A35 2.49804 0.02856 0.00000 0.03283 0.03266 2.53070 A36 1.52742 -0.00385 0.00000 -0.01417 -0.01459 1.51283 A37 2.15037 -0.00116 0.00000 0.00921 0.00811 2.15848 A38 1.75552 -0.00323 0.00000 -0.00201 -0.00263 1.75290 A39 1.34573 0.02171 0.00000 0.04682 0.04649 1.39222 A40 1.52667 0.02412 0.00000 0.03371 0.03356 1.56023 A41 2.55727 -0.00938 0.00000 -0.02048 -0.02096 2.53632 A42 2.15349 -0.01503 0.00000 -0.01354 -0.01292 2.14057 A43 1.96637 0.00552 0.00000 0.00175 0.00140 1.96777 A44 1.91878 -0.00188 0.00000 -0.00007 0.00013 1.91890 A45 1.89516 -0.00284 0.00000 -0.00356 -0.00362 1.89154 A46 1.91452 0.00514 0.00000 0.01089 0.01058 1.92510 A47 1.91670 -0.00682 0.00000 -0.00887 -0.00838 1.90832 A48 1.84853 0.00044 0.00000 -0.00050 -0.00051 1.84801 A49 1.93341 0.01495 0.00000 0.01326 0.01335 1.94677 A50 1.91279 0.00157 0.00000 0.00462 0.00452 1.91731 A51 1.92175 -0.01074 0.00000 -0.01242 -0.01242 1.90932 A52 1.91383 -0.00402 0.00000 0.00019 -0.00007 1.91377 A53 1.92494 -0.00459 0.00000 -0.00682 -0.00669 1.91825 A54 1.85554 0.00224 0.00000 0.00068 0.00071 1.85625 A55 1.93601 0.01562 0.00000 0.01482 0.01510 1.95111 A56 1.92505 -0.00025 0.00000 0.00182 0.00184 1.92689 A57 1.91326 -0.00879 0.00000 -0.00945 -0.00962 1.90364 A58 1.91992 -0.01095 0.00000 -0.01125 -0.01135 1.90858 A59 1.91253 0.00111 0.00000 0.00199 0.00193 1.91447 A60 1.85535 0.00259 0.00000 0.00138 0.00141 1.85676 A61 1.96106 -0.01721 0.00000 -0.02592 -0.02567 1.93539 A62 1.91981 0.00954 0.00000 0.01516 0.01518 1.93499 A63 1.89424 0.00593 0.00000 0.01050 0.01021 1.90445 A64 1.91700 0.00591 0.00000 0.00785 0.00759 1.92459 A65 1.92072 0.00040 0.00000 -0.00165 -0.00138 1.91934 A66 1.84746 -0.00371 0.00000 -0.00457 -0.00463 1.84283 D1 -0.02817 -0.01348 0.00000 -0.03054 -0.03087 -0.05905 D2 2.73653 -0.01295 0.00000 -0.03307 -0.03324 2.70329 D3 -2.84883 -0.00508 0.00000 -0.00115 -0.00106 -2.84989 D4 -0.08412 -0.00455 0.00000 -0.00368 -0.00343 -0.08755 D5 1.75365 0.00084 0.00000 0.00608 0.00598 1.75963 D6 -1.76483 0.00137 0.00000 0.00355 0.00361 -1.76122 D7 0.28494 0.00840 0.00000 0.02464 0.02466 0.30959 D8 2.42636 0.00927 0.00000 0.02438 0.02443 2.45079 D9 -1.84313 0.01267 0.00000 0.03161 0.03170 -1.81143 D10 2.84379 -0.00867 0.00000 -0.02306 -0.02315 2.82063 D11 -1.29798 -0.00780 0.00000 -0.02331 -0.02338 -1.32136 D12 0.71571 -0.00440 0.00000 -0.01609 -0.01610 0.69961 D13 -1.56112 -0.00593 0.00000 -0.01269 -0.01292 -1.57404 D14 0.58030 -0.00507 0.00000 -0.01295 -0.01314 0.56715 D15 2.59399 -0.00166 0.00000 -0.00572 -0.00587 2.58812 D16 0.10674 -0.00415 0.00000 -0.00603 -0.00631 0.10042 D17 -2.77352 -0.01552 0.00000 -0.04547 -0.04573 -2.81925 D18 -1.64736 -0.00168 0.00000 -0.00480 -0.00505 -1.65242 D19 -2.55573 0.00979 0.00000 0.02983 0.02952 -2.52620 D20 0.84720 -0.00158 0.00000 -0.00961 -0.00990 0.83730 D21 1.97336 0.01225 0.00000 0.03106 0.03078 2.00414 D22 1.86384 0.00332 0.00000 0.01320 0.01302 1.87686 D23 -1.01642 -0.00804 0.00000 -0.02624 -0.02640 -1.04282 D24 0.10974 0.00579 0.00000 0.01443 0.01428 0.12401 D25 0.27677 0.00018 0.00000 0.00603 0.00598 0.28275 D26 2.41794 0.00100 0.00000 0.00438 0.00429 2.42223 D27 -1.85032 0.00200 0.00000 0.00705 0.00702 -1.84330 D28 -2.27430 -0.00019 0.00000 0.00370 0.00369 -2.27061 D29 -0.13313 0.00064 0.00000 0.00205 0.00200 -0.13113 D30 1.88179 0.00163 0.00000 0.00472 0.00473 1.88653 D31 0.10717 -0.00175 0.00000 -0.00247 -0.00270 0.10447 D32 2.87717 -0.00203 0.00000 0.00062 0.00033 2.87751 D33 2.76470 -0.00326 0.00000 -0.00091 -0.00101 2.76369 D34 -0.74848 -0.00353 0.00000 0.00217 0.00203 -0.74646 D35 -0.77125 0.00459 0.00000 0.00691 0.00683 -0.76442 D36 1.34279 0.00565 0.00000 0.00790 0.00785 1.35064 D37 -2.90523 0.00212 0.00000 0.00188 0.00185 -2.90338 D38 -2.91481 0.00241 0.00000 0.00659 0.00657 -2.90824 D39 -0.80077 0.00347 0.00000 0.00759 0.00759 -0.79319 D40 1.23439 -0.00006 0.00000 0.00156 0.00159 1.23599 D41 1.34361 0.00097 0.00000 0.00288 0.00280 1.34642 D42 -2.82554 0.00203 0.00000 0.00388 0.00382 -2.82172 D43 -0.79037 -0.00150 0.00000 -0.00215 -0.00218 -0.79255 D44 1.04066 0.00953 0.00000 0.01006 0.00988 1.05054 D45 -3.11088 0.00563 0.00000 0.00485 0.00471 -3.10617 D46 -1.07374 0.00343 0.00000 0.00211 0.00196 -1.07178 D47 -1.07275 0.00393 0.00000 0.00516 0.00512 -1.06763 D48 1.05889 0.00003 0.00000 -0.00005 -0.00005 1.05884 D49 3.09604 -0.00217 0.00000 -0.00279 -0.00280 3.09323 D50 -3.11040 0.00726 0.00000 0.01068 0.01061 -3.09979 D51 -0.97876 0.00336 0.00000 0.00547 0.00544 -0.97331 D52 1.05838 0.00116 0.00000 0.00273 0.00270 1.06108 D53 -0.78041 0.00234 0.00000 -0.00269 -0.00296 -0.78337 D54 -2.92341 0.00069 0.00000 -0.00205 -0.00220 -2.92561 D55 1.33253 -0.00025 0.00000 -0.00392 -0.00402 1.32851 D56 -2.91504 0.00185 0.00000 -0.00044 -0.00059 -2.91564 D57 1.22514 0.00020 0.00000 0.00020 0.00017 1.22531 D58 -0.80210 -0.00074 0.00000 -0.00167 -0.00166 -0.80376 D59 1.33442 0.00424 0.00000 0.00280 0.00265 1.33706 D60 -0.80859 0.00259 0.00000 0.00343 0.00341 -0.80518 D61 -2.83583 0.00164 0.00000 0.00157 0.00158 -2.83424 D62 -0.08408 -0.00444 0.00000 -0.00353 -0.00335 -0.08743 D63 -2.98343 -0.00320 0.00000 -0.00004 0.00032 -2.98310 D64 2.87114 0.01090 0.00000 0.03139 0.03073 2.90187 D65 -0.02820 0.01213 0.00000 0.03488 0.03440 0.00620 D66 1.44994 -0.01297 0.00000 -0.02428 -0.02437 1.42557 D67 -1.44941 -0.01174 0.00000 -0.02079 -0.02070 -1.47011 D68 3.11288 0.00100 0.00000 0.01331 0.01424 3.12712 D69 -1.02888 0.00351 0.00000 0.01631 0.01685 -1.01203 D70 0.98482 0.00759 0.00000 0.02499 0.02561 1.01043 D71 0.28496 -0.01273 0.00000 -0.03214 -0.03178 0.25318 D72 2.42639 -0.01021 0.00000 -0.02914 -0.02918 2.39721 D73 -1.84310 -0.00613 0.00000 -0.02046 -0.02042 -1.86351 D74 1.93118 -0.00255 0.00000 -0.00631 -0.00617 1.92502 D75 -2.21057 -0.00003 0.00000 -0.00331 -0.00356 -2.21413 D76 -0.19688 0.00405 0.00000 0.00537 0.00520 -0.19168 D77 -2.41539 -0.01355 0.00000 -0.02806 -0.02733 -2.44273 D78 -0.27421 -0.00445 0.00000 -0.01285 -0.01256 -0.28678 D79 1.74071 -0.00654 0.00000 -0.01548 -0.01514 1.72557 D80 0.27679 -0.00963 0.00000 -0.02065 -0.02002 0.25677 D81 2.41797 -0.00052 0.00000 -0.00544 -0.00525 2.41272 D82 -1.85029 -0.00262 0.00000 -0.00807 -0.00782 -1.85812 D83 -0.77126 0.00011 0.00000 -0.00284 -0.00273 -0.77399 D84 1.34278 0.00577 0.00000 0.00899 0.00901 1.35178 D85 -2.90524 0.00316 0.00000 0.00531 0.00529 -2.89995 D86 -2.91482 -0.00504 0.00000 -0.01189 -0.01167 -2.92650 D87 -0.80079 0.00062 0.00000 -0.00006 0.00007 -0.80073 D88 1.23438 -0.00200 0.00000 -0.00374 -0.00365 1.23072 D89 1.34360 -0.00461 0.00000 -0.01246 -0.01227 1.33133 D90 -2.82556 0.00104 0.00000 -0.00063 -0.00053 -2.82609 D91 -0.79039 -0.00157 0.00000 -0.00431 -0.00425 -0.79464 D92 1.04067 0.01278 0.00000 0.01977 0.01966 1.06033 D93 -3.11088 0.00932 0.00000 0.01680 0.01680 -3.09407 D94 -1.07373 0.00710 0.00000 0.01394 0.01390 -1.05984 D95 -1.07275 0.00381 0.00000 0.00531 0.00526 -1.06749 D96 1.05889 0.00035 0.00000 0.00234 0.00240 1.06129 D97 3.09604 -0.00187 0.00000 -0.00053 -0.00051 3.09553 D98 -3.11040 0.00617 0.00000 0.00837 0.00834 -3.10206 D99 -0.97876 0.00270 0.00000 0.00540 0.00548 -0.97328 D100 1.05839 0.00048 0.00000 0.00253 0.00257 1.06096 D101 -0.78042 0.00688 0.00000 0.01311 0.01307 -0.76736 D102 -2.92344 0.00229 0.00000 0.00595 0.00604 -2.91739 D103 1.33251 0.00311 0.00000 0.00787 0.00804 1.34055 D104 -2.91505 0.00416 0.00000 0.00852 0.00842 -2.90663 D105 1.22512 -0.00042 0.00000 0.00136 0.00140 1.22652 D106 -0.80212 0.00039 0.00000 0.00328 0.00340 -0.79872 D107 1.33440 0.00672 0.00000 0.01220 0.01214 1.34655 D108 -0.80861 0.00214 0.00000 0.00504 0.00512 -0.80349 D109 -2.83585 0.00296 0.00000 0.00696 0.00711 -2.82874 Item Value Threshold Converged? Maximum Force 0.139869 0.000450 NO RMS Force 0.019631 0.000300 NO Maximum Displacement 0.154997 0.001800 NO RMS Displacement 0.046288 0.001200 NO Predicted change in Energy=-7.277571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914754 0.863985 -0.424558 2 6 0 0.155398 1.810350 -1.117253 3 6 0 0.731691 2.754904 -2.106708 4 6 0 2.136217 2.316360 -2.568467 5 6 0 3.017273 1.849109 -1.392353 6 6 0 2.395763 0.646199 -0.659252 7 6 0 -0.526646 0.107405 -0.069117 8 6 0 -1.210023 1.004627 -0.889968 9 6 0 -2.693125 1.075412 -0.939774 10 6 0 -3.365434 0.339492 0.238213 11 6 0 -2.710998 -1.033562 0.495961 12 6 0 -1.222214 -0.897814 0.855067 13 1 0 0.060199 2.850667 -2.982985 14 1 0 2.041328 1.490539 -3.299655 15 1 0 4.024423 1.578365 -1.757219 16 1 0 2.918392 0.467841 0.301417 17 1 0 -3.020373 2.134037 -0.968949 18 1 0 -3.303212 0.959214 1.153381 19 1 0 -3.237102 -1.564348 1.309912 20 1 0 -0.723656 -1.888123 0.808575 21 1 0 0.777787 3.765309 -1.648007 22 1 0 2.625966 3.150858 -3.101369 23 1 0 3.157697 2.686307 -0.681360 24 1 0 2.539520 -0.280226 -1.254867 25 1 0 -1.115156 -0.558820 1.907703 26 1 0 -2.820730 -1.662348 -0.409133 27 1 0 -4.441217 0.209073 0.023369 28 1 0 -3.033222 0.625632 -1.896672 29 1 0 1.045665 1.347121 0.555964 30 1 0 -0.515436 0.677567 0.887496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397160 0.000000 3 C 2.537462 1.484356 0.000000 4 C 2.863165 2.507132 1.542153 0.000000 5 C 2.515489 2.875328 2.560206 1.542021 0.000000 6 C 1.515223 2.565979 3.051377 2.549883 1.539709 7 C 1.666249 2.112771 3.569936 4.268147 4.164595 8 C 2.179693 1.601631 2.883431 3.966777 4.339997 9 C 3.650608 2.947155 3.988959 5.245488 5.780319 10 C 4.362839 4.049318 5.302763 6.484876 6.758449 11 C 4.194534 4.348163 5.742688 6.641400 6.684954 12 C 3.050903 3.622433 5.092367 5.773262 5.528990 13 H 3.350032 2.138288 1.108122 2.183382 3.503929 14 H 3.150860 2.902048 2.176440 1.107078 2.172290 15 H 3.457798 3.928450 3.514039 2.183594 1.104889 16 H 2.167610 3.383650 3.976353 3.502150 2.187815 17 H 4.170686 3.195668 3.969629 5.402048 6.059178 18 H 4.504465 4.224003 5.489365 6.729145 6.871769 19 H 5.113032 5.365518 6.788265 7.679471 7.620442 20 H 3.432069 4.261485 5.672266 6.104176 5.727612 21 H 3.151708 2.119181 1.110608 2.189071 2.958459 22 H 3.914505 3.440549 2.175869 1.104638 2.183668 23 H 2.901310 3.157705 2.814574 2.177488 1.107307 24 H 2.153717 3.173875 3.633991 2.937764 2.186600 25 H 3.403580 4.046930 5.523324 6.234917 5.810806 26 H 4.509594 4.628003 5.917227 6.712985 6.883265 27 H 5.414422 4.999398 6.146336 7.377053 7.766792 28 H 4.220243 3.489750 4.330414 5.480235 6.193523 29 H 1.100901 1.951106 3.028243 3.448304 2.816943 30 H 1.949790 2.398382 3.851741 4.654094 4.364660 6 7 8 9 10 6 C 0.000000 7 C 3.029692 0.000000 8 C 3.630894 1.394923 0.000000 9 C 5.114655 2.527591 1.485626 0.000000 10 C 5.838742 2.864792 2.522101 1.543123 0.000000 11 C 5.498647 2.528342 2.885817 2.551357 1.542724 12 C 4.215079 1.532447 2.581585 3.046088 2.550456 13 H 3.964123 4.044812 3.066275 3.860963 5.330767 14 H 2.794685 4.352462 4.076025 5.306262 6.563116 15 H 2.174166 5.072045 5.336733 6.785767 7.754130 16 H 1.108077 3.483603 4.330282 5.779171 6.285454 17 H 5.625310 3.337007 2.135222 1.108436 2.190137 18 H 5.988484 3.151095 2.925540 2.183347 1.107005 19 H 6.363435 3.470310 3.943115 3.510745 2.188519 20 H 4.278794 2.188900 3.389632 3.964602 3.502366 21 H 3.650251 4.192219 3.485308 4.447962 5.697396 22 H 3.505744 5.328801 4.920509 6.105137 7.413060 23 H 2.177860 4.538718 4.684927 6.074034 6.993168 24 H 1.110715 3.310231 3.980335 5.414574 6.122239 25 H 4.513079 2.167491 3.206296 3.642640 2.942433 26 H 5.709970 2.917269 3.152513 2.791629 2.173274 27 H 6.884863 3.916983 3.450754 2.175778 1.104751 28 H 5.568260 3.145067 2.116872 1.110686 2.179444 29 H 1.946999 2.097566 2.701138 4.036039 4.535865 30 H 3.296740 1.113696 1.936182 2.870457 2.942507 11 12 13 14 15 11 C 0.000000 12 C 1.537486 0.000000 13 H 5.905068 5.516007 0.000000 14 H 6.585012 5.797986 2.423860 0.000000 15 H 7.567356 6.362601 4.340083 2.513859 0.000000 16 H 5.829416 4.395015 4.963307 3.844849 2.587382 17 H 3.503621 3.968947 3.749644 5.609554 7.110506 18 H 2.180384 2.805014 5.656824 6.976815 7.908804 19 H 1.105005 2.170467 6.985236 7.644754 8.486088 20 H 2.185756 1.109699 6.119353 5.994834 6.414366 21 H 6.308516 5.657746 1.770217 3.082054 3.916030 22 H 7.676805 6.844970 2.585979 1.771378 2.497029 23 H 7.047347 5.864312 3.862510 3.087330 1.770937 24 H 5.585772 4.357049 4.351541 2.750447 2.431390 25 H 2.182912 1.111045 6.076586 6.424939 6.664420 26 H 1.107524 2.176687 5.940688 6.475757 7.692573 27 H 2.182004 3.504126 6.023199 7.396487 8.758567 28 H 2.929411 3.629423 3.962337 5.335493 7.123026 29 H 4.447895 3.205069 3.969377 3.984685 3.778530 30 H 2.811006 1.726967 4.475974 4.972947 5.330692 16 17 18 19 20 16 H 0.000000 17 H 6.297537 0.000000 18 H 6.298861 2.442231 0.000000 19 H 6.560257 4.349509 2.529277 0.000000 20 H 4.367183 4.961076 3.857503 2.583328 0.000000 21 H 4.388135 4.189056 5.690034 7.298894 6.344321 22 H 4.343160 6.120644 7.619800 8.721705 7.204092 23 H 2.438177 6.209369 6.934874 7.932635 6.181442 24 H 1.767814 6.068182 6.439984 6.449529 4.182277 25 H 4.461357 4.376810 2.767855 2.423035 1.768729 26 H 6.162801 3.842628 3.089794 1.771463 2.435468 27 H 7.369404 2.590169 1.770506 2.500021 4.339935 28 H 6.346511 1.770910 3.080097 3.888414 4.355619 29 H 2.084474 4.413306 4.406826 5.233277 3.696094 30 H 3.489792 3.441280 2.814554 3.551350 2.575335 21 22 23 24 25 21 H 0.000000 22 H 2.430139 0.000000 23 H 2.786148 2.520910 0.000000 24 H 4.429968 3.897355 3.084051 0.000000 25 H 5.909687 7.269698 5.957464 4.841087 0.000000 26 H 6.628996 7.751231 7.397737 5.599804 3.081312 27 H 6.532863 8.268201 8.023517 7.113648 3.899109 28 H 4.944006 6.313040 6.637081 5.682249 4.422124 29 H 3.282815 4.373431 2.790174 2.856391 3.182603 30 H 4.199446 5.647709 4.470823 3.852252 1.711473 26 27 28 29 30 26 H 0.000000 27 H 2.513016 0.000000 28 H 2.737294 2.417132 0.000000 29 H 4.993729 5.628915 4.813865 0.000000 30 H 3.531407 4.046969 3.754136 1.730680 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 -0.845205 -0.738487 -0.198795 2 6 0 -0.788368 0.655306 -0.277329 3 6 0 -1.980741 1.530197 -0.150339 4 6 0 -3.180242 0.780225 0.463645 5 6 0 -3.357554 -0.628252 -0.138502 6 6 0 -2.116278 -1.508040 0.097955 7 6 0 0.802362 -0.696915 0.046518 8 6 0 0.768583 0.696720 0.096049 9 6 0 1.999651 1.528184 0.110939 10 6 0 3.260130 0.735158 -0.293452 11 6 0 3.306090 -0.644875 0.394584 12 6 0 2.097887 -1.514660 0.010420 13 1 0 -1.740079 2.421288 0.462826 14 1 0 -3.036369 0.690366 1.557650 15 1 0 -4.245818 -1.118589 0.298918 16 1 0 -2.168756 -2.424173 -0.523159 17 1 0 1.869885 2.407760 -0.550980 18 1 0 3.285477 0.604262 -1.392398 19 1 0 4.238407 -1.176056 0.130636 20 1 0 2.028571 -2.394878 0.682613 21 1 0 -2.245986 1.917264 -1.156954 22 1 0 -4.100057 1.374115 0.317152 23 1 0 -3.551803 -0.542979 -1.225298 24 1 0 -2.092980 -1.861003 1.150838 25 1 0 2.238163 -1.929220 -1.010796 26 1 0 3.328473 -0.501258 1.492528 27 1 0 4.160715 1.317673 -0.028692 28 1 0 2.134492 1.935862 1.135263 29 1 0 -0.804761 -1.030486 -1.259494 30 1 0 0.904542 -0.857309 -1.050820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1913078 0.5471088 0.4577229 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.2531331389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000931 0.000148 -0.001456 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.196798903102 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0045 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 0.024400988 -0.043947971 0.059440699 2 6 -0.148942562 -0.017637649 -0.070615927 3 6 -0.013982755 0.002057479 0.008799793 4 6 0.000701595 -0.001988410 0.003220784 5 6 -0.005023427 0.001360884 -0.000691945 6 6 0.002052703 -0.030082540 -0.023088732 7 6 0.048345593 -0.021902006 0.055953858 8 6 0.067549862 0.099488220 -0.069487224 9 6 0.011236210 0.011320813 -0.007496429 10 6 0.005085818 -0.001922037 0.000100784 11 6 0.000321603 0.004149830 -0.002057176 12 6 0.003033685 -0.049642367 -0.018985720 13 1 -0.000102166 0.000015816 -0.000000591 14 1 -0.000404747 -0.000089998 0.000071411 15 1 -0.000255054 -0.000029958 -0.000160642 16 1 -0.000465071 -0.000151218 -0.001662509 17 1 -0.001281172 -0.000091169 -0.000041568 18 1 0.000112084 -0.000196982 -0.000710097 19 1 -0.000548956 0.000505595 -0.000198729 20 1 -0.001309166 0.000008724 -0.000618116 21 1 0.000904014 0.000676381 -0.000814193 22 1 0.000137830 -0.000170072 0.000322690 23 1 -0.000175686 -0.000179507 -0.000374105 24 1 0.002013478 0.000673055 -0.000722342 25 1 -0.000951987 -0.002746470 -0.000222834 26 1 0.000649480 -0.000025981 -0.000121209 27 1 0.000040657 -0.000043739 0.000066069 28 1 0.000332251 -0.000150092 -0.001049969 29 1 0.001965819 0.011206188 0.034690797 30 1 0.004559081 0.039535180 0.036453172 ------------------------------------------------------------------- Cartesian Forces: Max 0.148942562 RMS 0.027488912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116791241 RMS 0.013650531 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.48D-02 DEPred=-7.28D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0043D+00 Trust test= 1.03D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07403603 RMS(Int)= 0.01133947 Iteration 2 RMS(Cart)= 0.02401180 RMS(Int)= 0.00150287 Iteration 3 RMS(Cart)= 0.00017482 RMS(Int)= 0.00149838 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00149838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64025 0.07888 0.21454 0.00000 0.21295 2.85320 R2 2.86336 0.00108 0.03403 0.00000 0.03492 2.89828 R3 3.14875 -0.04015 -0.15345 0.00000 -0.14841 3.00034 R4 2.08040 0.03605 0.11679 0.00000 0.11679 2.19719 R5 2.80503 -0.01667 -0.05737 0.00000 -0.05779 2.74723 R6 3.02664 -0.11679 -0.37178 0.00000 -0.37621 2.65043 R7 2.91425 0.00578 0.01988 0.00000 0.01878 2.93303 R8 2.09405 0.00006 0.00005 0.00000 0.00005 2.09410 R9 2.09874 0.00032 -0.00036 0.00000 -0.00036 2.09838 R10 2.91400 0.00638 0.02928 0.00000 0.02956 2.94356 R11 2.09207 0.00005 0.00047 0.00000 0.00047 2.09254 R12 2.08746 -0.00022 -0.00041 0.00000 -0.00041 2.08706 R13 2.90963 0.00427 0.01482 0.00000 0.01487 2.92450 R14 2.08794 -0.00017 -0.00023 0.00000 -0.00023 2.08770 R15 2.09251 -0.00040 0.00026 0.00000 0.00026 2.09277 R16 2.09396 -0.00164 -0.00135 0.00000 -0.00135 2.09261 R17 2.09895 0.00009 0.00348 0.00000 0.00348 2.10243 R18 2.63602 0.08114 0.20609 0.00000 0.20699 2.84301 R19 2.89591 0.01020 0.09913 0.00000 0.10000 2.99590 R20 2.10458 0.05160 0.16515 0.00000 0.16515 2.26973 R21 2.80743 -0.01623 -0.05258 0.00000 -0.05304 2.75439 R22 2.91608 0.00493 0.02355 0.00000 0.02364 2.93972 R23 2.09464 0.00029 0.00125 0.00000 0.00125 2.09589 R24 2.09889 0.00086 -0.00007 0.00000 -0.00007 2.09882 R25 2.91533 0.00779 0.03194 0.00000 0.02999 2.94532 R26 2.09194 -0.00069 0.00019 0.00000 0.00019 2.09213 R27 2.08768 -0.00005 0.00002 0.00000 0.00002 2.08770 R28 2.90543 0.00106 0.00641 0.00000 0.00765 2.91308 R29 2.08816 -0.00013 0.00020 0.00000 0.00020 2.08836 R30 2.09292 0.00005 0.00108 0.00000 0.00108 2.09400 R31 2.09703 -0.00057 0.00478 0.00000 0.00478 2.10181 R32 2.09957 -0.00114 0.00472 0.00000 0.00472 2.10429 A1 2.15531 0.00154 0.00988 0.00000 0.00531 2.16061 A2 1.51393 -0.00511 -0.01563 0.00000 -0.01306 1.50086 A3 1.78129 0.00605 0.03975 0.00000 0.04000 1.82129 A4 2.52060 -0.00114 -0.02277 0.00000 -0.02549 2.49511 A5 1.65570 0.00524 0.03307 0.00000 0.03284 1.68854 A6 1.68317 -0.00152 -0.00952 0.00000 -0.00786 1.67532 A7 2.15376 -0.00427 0.00053 0.00000 0.00322 2.15698 A8 1.62306 0.00622 0.01505 0.00000 0.01045 1.63351 A9 2.41238 -0.00209 -0.01596 0.00000 -0.01355 2.39883 A10 1.95221 -0.00569 -0.02831 0.00000 -0.02996 1.92225 A11 1.92501 0.00342 0.01247 0.00000 0.01271 1.93772 A12 1.89624 0.00097 0.00215 0.00000 0.00302 1.89925 A13 1.91738 0.00089 0.00573 0.00000 0.00652 1.92390 A14 1.92259 0.00149 0.01178 0.00000 0.01189 1.93448 A15 1.84745 -0.00076 -0.00216 0.00000 -0.00251 1.84493 A16 1.95861 0.01373 0.05039 0.00000 0.05047 2.00908 A17 1.90903 -0.00165 -0.00750 0.00000 -0.00789 1.90114 A18 1.91072 -0.00669 -0.02206 0.00000 -0.02167 1.88904 A19 1.90359 -0.00579 -0.02048 0.00000 -0.02030 1.88329 A20 1.92148 -0.00246 -0.00693 0.00000 -0.00703 1.91445 A21 1.85762 0.00225 0.00415 0.00000 0.00375 1.86137 A22 1.94899 0.00866 0.02596 0.00000 0.02606 1.97505 A23 1.92112 -0.00204 -0.00786 0.00000 -0.00850 1.91262 A24 1.91038 -0.00336 -0.00577 0.00000 -0.00526 1.90511 A25 1.91106 -0.00531 -0.01772 0.00000 -0.01710 1.89396 A26 1.91363 0.00024 0.00220 0.00000 0.00148 1.91511 A27 1.85637 0.00144 0.00204 0.00000 0.00198 1.85835 A28 1.93478 -0.01162 -0.05258 0.00000 -0.05137 1.88340 A29 1.92821 0.00409 0.01681 0.00000 0.01573 1.94394 A30 1.90651 0.00453 0.02455 0.00000 0.02462 1.93114 A31 1.92640 0.00432 0.01880 0.00000 0.01932 1.94572 A32 1.92204 0.00134 0.00263 0.00000 0.00204 1.92408 A33 1.84378 -0.00205 -0.00736 0.00000 -0.00768 1.83611 A34 1.57701 -0.02261 -0.06648 0.00000 -0.06318 1.51383 A35 2.53070 0.02314 0.06532 0.00000 0.06339 2.59409 A36 1.51283 -0.00001 -0.02919 0.00000 -0.03216 1.48066 A37 2.15848 0.00166 0.01623 0.00000 0.01035 2.16883 A38 1.75290 -0.00206 -0.00526 0.00000 -0.00875 1.74414 A39 1.39222 0.01453 0.09298 0.00000 0.09091 1.48313 A40 1.56023 0.02134 0.06711 0.00000 0.06627 1.62650 A41 2.53632 -0.01083 -0.04191 0.00000 -0.04439 2.49192 A42 2.14057 -0.01055 -0.02584 0.00000 -0.02257 2.11800 A43 1.96777 0.00215 0.00280 0.00000 0.00078 1.96855 A44 1.91890 -0.00033 0.00025 0.00000 0.00137 1.92028 A45 1.89154 -0.00076 -0.00724 0.00000 -0.00752 1.88402 A46 1.92510 0.00371 0.02116 0.00000 0.01938 1.94448 A47 1.90832 -0.00518 -0.01676 0.00000 -0.01393 1.89438 A48 1.84801 0.00015 -0.00103 0.00000 -0.00114 1.84687 A49 1.94677 0.00801 0.02670 0.00000 0.02734 1.97411 A50 1.91731 0.00140 0.00905 0.00000 0.00837 1.92568 A51 1.90932 -0.00634 -0.02485 0.00000 -0.02477 1.88455 A52 1.91377 -0.00188 -0.00013 0.00000 -0.00158 1.91218 A53 1.91825 -0.00285 -0.01338 0.00000 -0.01269 1.90556 A54 1.85625 0.00130 0.00142 0.00000 0.00158 1.85783 A55 1.95111 0.00968 0.03020 0.00000 0.03173 1.98284 A56 1.92689 -0.00073 0.00368 0.00000 0.00377 1.93066 A57 1.90364 -0.00526 -0.01923 0.00000 -0.02015 1.88349 A58 1.90858 -0.00644 -0.02269 0.00000 -0.02319 1.88538 A59 1.91447 0.00068 0.00387 0.00000 0.00348 1.91795 A60 1.85676 0.00167 0.00282 0.00000 0.00300 1.85976 A61 1.93539 -0.01006 -0.05134 0.00000 -0.04988 1.88552 A62 1.93499 0.00559 0.03035 0.00000 0.03037 1.96536 A63 1.90445 0.00238 0.02043 0.00000 0.01881 1.92326 A64 1.92459 0.00414 0.01518 0.00000 0.01364 1.93823 A65 1.91934 0.00024 -0.00275 0.00000 -0.00112 1.91822 A66 1.84283 -0.00183 -0.00927 0.00000 -0.00964 1.83319 D1 -0.05905 -0.01182 -0.06175 0.00000 -0.06355 -0.12260 D2 2.70329 -0.01210 -0.06647 0.00000 -0.06702 2.63628 D3 -2.84989 -0.00299 -0.00213 0.00000 -0.00142 -2.85131 D4 -0.08755 -0.00327 -0.00686 0.00000 -0.00488 -0.09243 D5 1.75963 -0.00015 0.01195 0.00000 0.01130 1.77093 D6 -1.76122 -0.00043 0.00723 0.00000 0.00784 -1.75338 D7 0.30959 0.00792 0.04931 0.00000 0.04924 0.35884 D8 2.45079 0.00825 0.04886 0.00000 0.04907 2.49986 D9 -1.81143 0.01073 0.06341 0.00000 0.06389 -1.74754 D10 2.82063 -0.00832 -0.04630 0.00000 -0.04702 2.77362 D11 -1.32136 -0.00799 -0.04676 0.00000 -0.04719 -1.36855 D12 0.69961 -0.00551 -0.03221 0.00000 -0.03237 0.66724 D13 -1.57404 -0.00383 -0.02583 0.00000 -0.02721 -1.60125 D14 0.56715 -0.00350 -0.02629 0.00000 -0.02738 0.53977 D15 2.58812 -0.00102 -0.01174 0.00000 -0.01256 2.57556 D16 0.10042 -0.00328 -0.01263 0.00000 -0.01430 0.08612 D17 -2.81925 -0.01408 -0.09147 0.00000 -0.09311 -2.91236 D18 -1.65242 -0.00253 -0.01011 0.00000 -0.01184 -1.66426 D19 -2.52620 0.00889 0.05905 0.00000 0.05738 -2.46882 D20 0.83730 -0.00191 -0.01979 0.00000 -0.02143 0.81588 D21 2.00414 0.00964 0.06157 0.00000 0.05985 2.06399 D22 1.87686 0.00234 0.02603 0.00000 0.02501 1.90187 D23 -1.04282 -0.00846 -0.05281 0.00000 -0.05380 -1.09662 D24 0.12401 0.00309 0.02855 0.00000 0.02748 0.15149 D25 0.28275 0.00150 0.01196 0.00000 0.01170 0.29444 D26 2.42223 0.00112 0.00858 0.00000 0.00813 2.43036 D27 -1.84330 0.00265 0.01404 0.00000 0.01396 -1.82935 D28 -2.27061 0.00018 0.00738 0.00000 0.00711 -2.26350 D29 -0.13113 -0.00020 0.00400 0.00000 0.00354 -0.12759 D30 1.88653 0.00133 0.00947 0.00000 0.00936 1.89589 D31 0.10447 -0.00071 -0.00540 0.00000 -0.00700 0.09747 D32 2.87751 0.00077 0.00067 0.00000 -0.00142 2.87609 D33 2.76369 -0.00133 -0.00202 0.00000 -0.00259 2.76110 D34 -0.74646 0.00016 0.00406 0.00000 0.00298 -0.74347 D35 -0.76442 0.00265 0.01366 0.00000 0.01320 -0.75122 D36 1.35064 0.00323 0.01570 0.00000 0.01538 1.36602 D37 -2.90338 0.00121 0.00371 0.00000 0.00356 -2.89982 D38 -2.90824 0.00157 0.01314 0.00000 0.01298 -2.89526 D39 -0.79319 0.00214 0.01517 0.00000 0.01516 -0.77802 D40 1.23599 0.00012 0.00318 0.00000 0.00334 1.23933 D41 1.34642 0.00110 0.00560 0.00000 0.00509 1.35150 D42 -2.82172 0.00168 0.00764 0.00000 0.00728 -2.81444 D43 -0.79255 -0.00034 -0.00435 0.00000 -0.00455 -0.79709 D44 1.05054 0.00540 0.01976 0.00000 0.01873 1.06927 D45 -3.10617 0.00309 0.00942 0.00000 0.00854 -3.09763 D46 -1.07178 0.00169 0.00392 0.00000 0.00306 -1.06872 D47 -1.06763 0.00249 0.01023 0.00000 0.01000 -1.05764 D48 1.05884 0.00018 -0.00011 0.00000 -0.00019 1.05865 D49 3.09323 -0.00122 -0.00560 0.00000 -0.00567 3.08756 D50 -3.09979 0.00454 0.02123 0.00000 0.02088 -3.07891 D51 -0.97331 0.00223 0.01089 0.00000 0.01069 -0.96262 D52 1.06108 0.00083 0.00539 0.00000 0.00521 1.06629 D53 -0.78337 0.00018 -0.00592 0.00000 -0.00765 -0.79102 D54 -2.92561 -0.00003 -0.00440 0.00000 -0.00533 -2.93095 D55 1.32851 -0.00088 -0.00805 0.00000 -0.00874 1.31977 D56 -2.91564 0.00065 -0.00119 0.00000 -0.00217 -2.91780 D57 1.22531 0.00045 0.00033 0.00000 0.00015 1.22546 D58 -0.80376 -0.00040 -0.00332 0.00000 -0.00326 -0.80702 D59 1.33706 0.00182 0.00529 0.00000 0.00433 1.34139 D60 -0.80518 0.00161 0.00681 0.00000 0.00664 -0.79854 D61 -2.83424 0.00077 0.00317 0.00000 0.00324 -2.83101 D62 -0.08743 -0.00310 -0.00670 0.00000 -0.00521 -0.09265 D63 -2.98310 -0.00183 0.00065 0.00000 0.00311 -2.98000 D64 2.90187 0.00915 0.06146 0.00000 0.05712 2.95899 D65 0.00620 0.01041 0.06881 0.00000 0.06544 0.07164 D66 1.42557 -0.00726 -0.04875 0.00000 -0.04911 1.37646 D67 -1.47011 -0.00599 -0.04140 0.00000 -0.04079 -1.51089 D68 3.12712 0.00235 0.02849 0.00000 0.03364 -3.12243 D69 -1.01203 0.00452 0.03370 0.00000 0.03652 -0.97551 D70 1.01043 0.00690 0.05122 0.00000 0.05448 1.06491 D71 0.25318 -0.01043 -0.06357 0.00000 -0.06086 0.19232 D72 2.39721 -0.00826 -0.05836 0.00000 -0.05798 2.33924 D73 -1.86351 -0.00588 -0.04083 0.00000 -0.04002 -1.90353 D74 1.92502 -0.00364 -0.01233 0.00000 -0.01171 1.91331 D75 -2.21413 -0.00147 -0.00712 0.00000 -0.00883 -2.22296 D76 -0.19168 0.00090 0.01041 0.00000 0.00913 -0.18255 D77 -2.44273 -0.01161 -0.05466 0.00000 -0.05035 -2.49308 D78 -0.28678 -0.00551 -0.02513 0.00000 -0.02345 -0.31022 D79 1.72557 -0.00594 -0.03027 0.00000 -0.02826 1.69732 D80 0.25677 -0.00670 -0.04004 0.00000 -0.03633 0.22044 D81 2.41272 -0.00060 -0.01050 0.00000 -0.00943 2.40329 D82 -1.85812 -0.00103 -0.01565 0.00000 -0.01424 -1.87235 D83 -0.77399 -0.00028 -0.00546 0.00000 -0.00498 -0.77896 D84 1.35178 0.00367 0.01802 0.00000 0.01800 1.36979 D85 -2.89995 0.00237 0.01058 0.00000 0.01035 -2.88960 D86 -2.92650 -0.00416 -0.02334 0.00000 -0.02210 -2.94859 D87 -0.80073 -0.00021 0.00013 0.00000 0.00089 -0.79984 D88 1.23072 -0.00151 -0.00731 0.00000 -0.00677 1.22396 D89 1.33133 -0.00343 -0.02454 0.00000 -0.02348 1.30785 D90 -2.82609 0.00052 -0.00106 0.00000 -0.00050 -2.82659 D91 -0.79464 -0.00078 -0.00850 0.00000 -0.00815 -0.80279 D92 1.06033 0.00860 0.03932 0.00000 0.03852 1.09885 D93 -3.09407 0.00652 0.03361 0.00000 0.03353 -3.06054 D94 -1.05984 0.00502 0.02779 0.00000 0.02749 -1.03235 D95 -1.06749 0.00278 0.01052 0.00000 0.01014 -1.05735 D96 1.06129 0.00070 0.00480 0.00000 0.00515 1.06644 D97 3.09553 -0.00080 -0.00102 0.00000 -0.00089 3.09464 D98 -3.10206 0.00396 0.01668 0.00000 0.01641 -3.08565 D99 -0.97328 0.00188 0.01096 0.00000 0.01142 -0.96185 D100 1.06096 0.00039 0.00514 0.00000 0.00538 1.06634 D101 -0.76736 0.00456 0.02614 0.00000 0.02586 -0.74149 D102 -2.91739 0.00150 0.01208 0.00000 0.01256 -2.90484 D103 1.34055 0.00116 0.01608 0.00000 0.01698 1.35752 D104 -2.90663 0.00348 0.01685 0.00000 0.01633 -2.89030 D105 1.22652 0.00042 0.00280 0.00000 0.00302 1.22954 D106 -0.79872 0.00008 0.00679 0.00000 0.00744 -0.79128 D107 1.34655 0.00477 0.02429 0.00000 0.02395 1.37049 D108 -0.80349 0.00171 0.01023 0.00000 0.01064 -0.79285 D109 -2.82874 0.00137 0.01423 0.00000 0.01506 -2.81368 Item Value Threshold Converged? Maximum Force 0.116791 0.000450 NO RMS Force 0.013651 0.000300 NO Maximum Displacement 0.315151 0.001800 NO RMS Displacement 0.092145 0.001200 NO Predicted change in Energy=-7.790272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922817 0.843504 -0.336057 2 6 0 0.064044 1.811348 -1.114151 3 6 0 0.588382 2.727710 -2.113554 4 6 0 2.008404 2.282324 -2.554179 5 6 0 2.948786 1.832006 -1.396937 6 6 0 2.411825 0.607430 -0.617785 7 6 0 -0.433536 0.098400 0.018850 8 6 0 -1.111283 1.075913 -0.902300 9 6 0 -2.564191 1.161837 -0.980728 10 6 0 -3.276106 0.398053 0.172445 11 6 0 -2.668047 -1.012054 0.439051 12 6 0 -1.198289 -0.973048 0.902324 13 1 0 -0.084820 2.785686 -2.991867 14 1 0 1.915695 1.438651 -3.265367 15 1 0 3.943718 1.579301 -1.805296 16 1 0 2.978721 0.442453 0.319054 17 1 0 -2.880309 2.224261 -1.018382 18 1 0 -3.248841 0.995627 1.104029 19 1 0 -3.254203 -1.549923 1.206118 20 1 0 -0.734822 -1.982567 0.846413 21 1 0 0.611016 3.751450 -1.684058 22 1 0 2.474790 3.114943 -3.110038 23 1 0 3.100952 2.680246 -0.701400 24 1 0 2.555972 -0.321170 -1.213357 25 1 0 -1.147284 -0.690996 1.978347 26 1 0 -2.753404 -1.602221 -0.494917 27 1 0 -4.341681 0.288643 -0.097888 28 1 0 -2.881615 0.717080 -1.947667 29 1 0 1.058716 1.349099 0.702105 30 1 0 -0.401878 0.751145 1.026587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509848 0.000000 3 C 2.611814 1.453773 0.000000 4 C 2.858105 2.464962 1.552090 0.000000 5 C 2.491415 2.898643 2.624373 1.557662 0.000000 6 C 1.533704 2.684749 3.171413 2.591841 1.547576 7 C 1.587713 2.113165 3.536203 4.165702 4.055853 8 C 2.124196 1.402547 2.661659 3.730493 4.159387 9 C 3.560360 2.710588 3.697833 4.963856 5.569136 10 C 4.252993 3.848289 5.058394 6.237868 6.577876 11 C 4.115604 4.224731 5.577271 6.456125 6.558074 12 C 3.054921 3.662310 5.097384 5.729550 5.509370 13 H 3.441036 2.120687 1.108150 2.196937 3.557538 14 H 3.149740 2.862734 2.179475 1.107325 2.170952 15 H 3.438881 3.947581 3.559797 2.191006 1.104766 16 H 2.194710 3.524669 4.105326 3.547126 2.208252 17 H 4.103148 2.974708 3.672149 5.124604 5.854530 18 H 4.415849 4.069512 5.298795 6.532741 6.735350 19 H 5.055126 5.262371 6.639565 7.518044 7.529304 20 H 3.483200 4.344627 5.718303 6.105621 5.757826 21 H 3.220322 2.094748 1.110415 2.206385 3.038399 22 H 3.906792 3.390372 2.168286 1.104423 2.192103 23 H 2.872519 3.185617 2.882611 2.187417 1.107447 24 H 2.189364 3.281338 3.738641 2.979230 2.196400 25 H 3.463593 4.158435 5.607472 6.272383 5.876723 26 H 4.418304 4.469219 5.704018 6.481132 6.717330 27 H 5.299013 4.770936 5.858112 7.094484 7.564417 28 H 4.133639 3.251012 4.013855 5.170119 5.961538 29 H 1.162702 2.121753 3.170130 3.517983 2.865579 30 H 1.902668 2.433901 3.840301 4.579940 4.274187 6 7 8 9 10 6 C 0.000000 7 C 2.959813 0.000000 8 C 3.565490 1.504457 0.000000 9 C 5.019944 2.582586 1.457559 0.000000 10 C 5.746378 2.862444 2.510185 1.555633 0.000000 11 C 5.435507 2.530359 2.929564 2.598530 1.558594 12 C 4.223928 1.585363 2.731754 3.157421 2.594217 13 H 4.076065 4.050621 2.888467 3.581738 5.089004 14 H 2.819001 4.254555 3.857235 5.036426 6.313176 15 H 2.168274 4.967990 5.159635 6.573209 7.578434 16 H 1.107364 3.442672 4.315218 5.738539 6.256702 17 H 5.548091 3.403210 2.112258 1.109096 2.215798 18 H 5.929459 3.147789 2.932739 2.200587 1.107108 19 H 6.331246 3.476024 3.991560 3.551346 2.205351 20 H 4.330514 2.259659 3.543165 4.070910 3.546788 21 H 3.776866 4.163623 3.276577 4.157248 5.459083 22 H 3.535946 5.229515 4.678853 5.808607 7.157442 23 H 2.185968 4.435909 4.511892 5.871749 6.829266 24 H 1.112556 3.260602 3.936668 5.335682 6.037455 25 H 4.592719 2.229845 3.379554 3.767856 2.996529 26 H 5.619364 2.921962 3.167795 2.812798 2.172484 27 H 6.780985 3.914514 3.420869 2.168258 1.104763 28 H 5.459040 3.200476 2.087014 1.110647 2.179972 29 H 2.030539 2.063468 2.712498 3.999057 4.469419 30 H 3.262137 1.201089 2.080706 2.978856 3.019175 11 12 13 14 15 11 C 0.000000 12 C 1.541535 0.000000 13 H 5.732983 5.525633 0.000000 14 H 6.382739 5.734356 2.427215 0.000000 15 H 7.447661 6.347120 4.369490 2.502892 0.000000 16 H 5.832322 4.448737 5.083131 3.869174 2.595477 17 H 3.555686 4.091588 3.467650 5.354231 6.899461 18 H 2.193239 2.849759 5.476468 6.779405 7.780601 19 H 1.105113 2.156816 6.816566 7.460134 8.406588 20 H 2.201181 1.112230 6.155578 5.969649 6.450365 21 H 6.160423 5.681887 1.768404 3.090593 3.979929 22 H 7.488452 6.804574 2.583404 1.773886 2.493652 23 H 6.943706 5.865319 3.925112 3.085502 1.772265 24 H 5.522513 4.358386 4.448532 2.778069 2.426524 25 H 2.187516 1.113544 6.157855 6.435353 6.737099 26 H 1.108098 2.183237 5.710502 6.222764 7.529318 27 H 2.186588 3.531742 5.721119 7.107053 8.557387 28 H 2.954985 3.716526 3.632017 5.027045 6.881051 29 H 4.419616 3.244461 4.125154 4.059960 3.829268 30 H 2.930801 1.903301 4.515292 4.925919 5.252581 16 17 18 19 20 16 H 0.000000 17 H 6.268318 0.000000 18 H 6.301168 2.479917 0.000000 19 H 6.603468 4.396893 2.547602 0.000000 20 H 4.466457 5.077202 3.905930 2.581443 0.000000 21 H 4.535189 3.868434 5.501499 7.169211 6.410422 22 H 4.376622 5.817682 7.416860 8.556374 7.206922 23 H 2.462515 6.006986 6.813030 7.868987 6.233034 24 H 1.763553 6.005863 6.387494 6.412630 4.222821 25 H 4.589323 4.525758 2.832961 2.402748 1.766226 26 H 6.140074 3.864206 3.090453 1.773994 2.453264 27 H 7.333879 2.594135 1.771647 2.502671 4.365722 28 H 6.289434 1.770641 3.086308 3.901857 4.438884 29 H 2.157580 4.386560 4.340683 5.221075 3.786502 30 H 3.467613 3.534769 2.858490 3.669183 2.759800 21 22 23 24 25 21 H 0.000000 22 H 2.431504 0.000000 23 H 2.883206 2.526377 0.000000 24 H 4.537691 3.925667 3.093154 0.000000 25 H 6.019979 7.314113 6.049283 4.902841 0.000000 26 H 6.433908 7.511625 7.256421 5.508786 3.086582 27 H 6.247894 7.970275 7.840713 7.013826 3.933778 28 H 4.634152 5.982635 6.418591 5.584311 4.517097 29 H 3.415480 4.433499 2.812918 2.949672 3.264539 30 H 4.168379 5.565467 4.356281 3.862135 1.881820 26 27 28 29 30 26 H 0.000000 27 H 2.501124 0.000000 28 H 2.739722 2.395210 0.000000 29 H 4.967435 5.561371 4.790298 0.000000 30 H 3.658277 4.123155 3.872525 1.611264 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 -0.806096 -0.808075 -0.244138 2 6 0 -0.712146 0.698449 -0.278775 3 6 0 -1.859149 1.579362 -0.131013 4 6 0 -3.056961 0.799963 0.474601 5 6 0 -3.287337 -0.622324 -0.117291 6 6 0 -2.087951 -1.575089 0.103402 7 6 0 0.763549 -0.789301 -0.006035 8 6 0 0.649164 0.709406 0.058647 9 6 0 1.832547 1.560041 0.081068 10 6 0 3.135052 0.790047 -0.280297 11 6 0 3.247464 -0.590759 0.433813 12 6 0 2.135473 -1.582528 0.038591 13 1 0 -1.610251 2.453059 0.503573 14 1 0 -2.901414 0.693509 1.565766 15 1 0 -4.183927 -1.074403 0.343425 16 1 0 -2.184539 -2.496026 -0.503887 17 1 0 1.682995 2.436303 -0.582176 18 1 0 3.206360 0.647625 -1.375887 19 1 0 4.221666 -1.064148 0.214479 20 1 0 2.106140 -2.448533 0.735893 21 1 0 -2.121553 1.995798 -1.126376 22 1 0 -3.968213 1.409902 0.342903 23 1 0 -3.500960 -0.534939 -1.200420 24 1 0 -2.062432 -1.923526 1.159679 25 1 0 2.357516 -2.022950 -0.959761 26 1 0 3.222212 -0.412157 1.527131 27 1 0 3.995095 1.419834 0.009870 28 1 0 1.938758 1.971630 1.107153 29 1 0 -0.755509 -1.125767 -1.361451 30 1 0 0.836411 -0.940368 -1.195356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0514893 0.5804503 0.4746529 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 409.1051231674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002197 0.000176 -0.003132 Ang= 0.44 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) = 0.121555683429 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0028 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 0.025757804 0.009536621 0.041261141 2 6 -0.042961730 -0.053280815 -0.023963298 3 6 0.007921702 0.012255717 0.001545660 4 6 0.002986677 -0.002214341 0.005056365 5 6 -0.008757774 0.001115336 -0.002021860 6 6 -0.018245385 -0.013481280 -0.024834470 7 6 -0.011133536 0.016406471 0.067661715 8 6 0.042417554 0.017354015 0.004416997 9 6 -0.009523841 -0.000957533 -0.004574592 10 6 0.008058023 -0.004622518 -0.000864756 11 6 0.001606337 0.009193995 -0.003289188 12 6 0.015307523 -0.007557200 -0.039200657 13 1 0.000902081 -0.000036980 -0.000999214 14 1 -0.000877416 0.000306820 0.000169360 15 1 -0.000468026 0.001150303 -0.001068647 16 1 -0.002512824 0.001725347 -0.002397172 17 1 -0.002981736 -0.001015974 0.001927246 18 1 0.001490432 -0.000642411 -0.002162126 19 1 -0.002267922 0.001900382 -0.001081092 20 1 -0.001667343 0.005552740 -0.003412838 21 1 0.002744436 0.002107578 -0.001988935 22 1 0.001446408 -0.000709178 0.000673900 23 1 -0.000961786 -0.001061707 -0.000683384 24 1 -0.000659444 0.002956090 0.000473634 25 1 0.001665867 0.000667097 -0.006683862 26 1 0.001447724 0.000005357 0.000729692 27 1 -0.000134470 -0.000641694 0.001103408 28 1 -0.002407099 -0.000251489 -0.002009469 29 1 0.003089445 0.003315827 -0.004121361 30 1 -0.011281682 0.000923423 0.000337802 ------------------------------------------------------------------- Cartesian Forces: Max 0.067661715 RMS 0.014436041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036283580 RMS 0.005197018 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00525 0.00557 0.00558 0.00919 Eigenvalues --- 0.01154 0.01234 0.01436 0.01651 0.02213 Eigenvalues --- 0.02436 0.02642 0.02725 0.03115 0.03747 Eigenvalues --- 0.03987 0.03994 0.04056 0.04193 0.04757 Eigenvalues --- 0.04765 0.05057 0.05083 0.05568 0.05574 Eigenvalues --- 0.05820 0.05822 0.06878 0.07320 0.07714 Eigenvalues --- 0.07751 0.08379 0.08391 0.08458 0.08696 Eigenvalues --- 0.08749 0.09016 0.09125 0.09277 0.09541 Eigenvalues --- 0.09647 0.10311 0.11223 0.12308 0.12328 Eigenvalues --- 0.13693 0.17544 0.18189 0.18398 0.18654 Eigenvalues --- 0.19437 0.20536 0.21275 0.23576 0.27337 Eigenvalues --- 0.27905 0.28040 0.28140 0.28176 0.28203 Eigenvalues --- 0.31086 0.31726 0.31861 0.32474 0.32526 Eigenvalues --- 0.32567 0.32621 0.32696 0.32757 0.32800 Eigenvalues --- 0.32801 0.32864 0.32893 0.32898 0.32924 Eigenvalues --- 0.32931 0.33140 0.33141 0.33163 0.33163 Eigenvalues --- 0.35971 0.37260 0.42286 0.44074 RFO step: Lambda=-3.83579779D-02 EMin= 5.17966616D-03 Quartic linear search produced a step of 0.15947. Iteration 1 RMS(Cart)= 0.06873426 RMS(Int)= 0.00349728 Iteration 2 RMS(Cart)= 0.00490278 RMS(Int)= 0.00164342 Iteration 3 RMS(Cart)= 0.00004552 RMS(Int)= 0.00164335 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00164335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85320 0.00092 0.03396 -0.01096 0.02464 2.87784 R2 2.89828 -0.01584 0.00557 -0.05049 -0.04337 2.85491 R3 3.00034 -0.00626 -0.02367 -0.00678 -0.02724 2.97310 R4 2.19719 -0.00188 0.01862 -0.01734 0.00129 2.19848 R5 2.74723 0.01291 -0.00922 0.04777 0.03855 2.78578 R6 2.65043 -0.03533 -0.05999 -0.10882 -0.17161 2.47882 R7 2.93303 -0.00496 0.00299 -0.01947 -0.01806 2.91496 R8 2.09410 0.00024 0.00001 0.00071 0.00072 2.09482 R9 2.09838 0.00123 -0.00006 0.00365 0.00359 2.10197 R10 2.94356 -0.01127 0.00471 -0.04164 -0.03800 2.90556 R11 2.09254 -0.00027 0.00007 -0.00084 -0.00076 2.09178 R12 2.08706 -0.00026 -0.00006 -0.00071 -0.00077 2.08628 R13 2.92450 -0.00320 0.00237 -0.01531 -0.01309 2.91140 R14 2.08770 -0.00029 -0.00004 -0.00081 -0.00085 2.08686 R15 2.09277 -0.00137 0.00004 -0.00402 -0.00398 2.08880 R16 2.09261 -0.00357 -0.00021 -0.01025 -0.01046 2.08215 R17 2.10243 -0.00281 0.00055 -0.00861 -0.00805 2.09438 R18 2.84301 0.00716 0.03301 -0.01089 0.02171 2.86472 R19 2.99590 -0.03628 0.01595 -0.12039 -0.10331 2.89259 R20 2.26973 0.00049 0.02634 -0.01624 0.01009 2.27982 R21 2.75439 0.00940 -0.00846 0.03533 0.02707 2.78145 R22 2.93972 -0.00972 0.00377 -0.03239 -0.02870 2.91102 R23 2.09589 -0.00019 0.00020 -0.00069 -0.00049 2.09540 R24 2.09882 0.00254 -0.00001 0.00745 0.00743 2.10625 R25 2.94532 -0.01054 0.00478 -0.03837 -0.03606 2.90925 R26 2.09213 -0.00213 0.00003 -0.00619 -0.00616 2.08597 R27 2.08770 -0.00008 0.00000 -0.00022 -0.00021 2.08749 R28 2.91308 -0.00432 0.00122 -0.01502 -0.01337 2.89971 R29 2.08836 -0.00047 0.00003 -0.00138 -0.00135 2.08701 R30 2.09400 -0.00073 0.00017 -0.00223 -0.00206 2.09194 R31 2.10181 -0.00556 0.00076 -0.01672 -0.01596 2.08585 R32 2.10429 -0.00621 0.00075 -0.01859 -0.01784 2.08645 A1 2.16061 0.00061 0.00085 -0.01866 -0.02661 2.13401 A2 1.50086 -0.00145 -0.00208 -0.01680 -0.02062 1.48024 A3 1.82129 0.00353 0.00638 0.03559 0.04335 1.86464 A4 2.49511 -0.00407 -0.00406 -0.04122 -0.05186 2.44325 A5 1.68854 0.00155 0.00524 0.03914 0.04695 1.73549 A6 1.67532 0.00402 -0.00125 0.05929 0.06111 1.73642 A7 2.15698 -0.00389 0.00051 -0.01094 -0.00887 2.14811 A8 1.63351 0.00343 0.00167 0.01851 0.02064 1.65415 A9 2.39883 0.00069 -0.00216 0.00267 -0.00139 2.39743 A10 1.92225 -0.00250 -0.00478 -0.00143 -0.00757 1.91468 A11 1.93772 0.00211 0.00203 0.00297 0.00496 1.94268 A12 1.89925 0.00261 0.00048 0.02533 0.02637 1.92562 A13 1.92390 -0.00230 0.00104 -0.02342 -0.02245 1.90145 A14 1.93448 0.00034 0.00190 -0.00375 -0.00114 1.93334 A15 1.84493 -0.00005 -0.00040 0.00104 0.00024 1.84517 A16 2.00908 0.00146 0.00805 -0.00470 0.00282 2.01191 A17 1.90114 -0.00110 -0.00126 -0.00754 -0.00924 1.89190 A18 1.88904 0.00071 -0.00346 0.01408 0.01139 1.90044 A19 1.88329 -0.00051 -0.00324 0.00167 -0.00122 1.88208 A20 1.91445 -0.00097 -0.00112 -0.00493 -0.00613 1.90832 A21 1.86137 0.00033 0.00060 0.00170 0.00220 1.86357 A22 1.97505 0.00198 0.00416 0.00262 0.00675 1.98180 A23 1.91262 -0.00284 -0.00136 -0.01969 -0.02169 1.89093 A24 1.90511 0.00058 -0.00084 0.00857 0.00837 1.91349 A25 1.89396 0.00052 -0.00273 0.00788 0.00582 1.89978 A26 1.91511 -0.00085 0.00024 -0.00176 -0.00225 1.91286 A27 1.85835 0.00050 0.00032 0.00225 0.00258 1.86093 A28 1.88340 0.00168 -0.00819 0.01220 0.00578 1.88919 A29 1.94394 -0.00232 0.00251 -0.02188 -0.02063 1.92330 A30 1.93114 0.00100 0.00393 0.01015 0.01417 1.94531 A31 1.94572 -0.00054 0.00308 -0.00945 -0.00700 1.93872 A32 1.92408 -0.00087 0.00033 0.00034 0.00004 1.92412 A33 1.83611 0.00099 -0.00122 0.00845 0.00758 1.84368 A34 1.51383 -0.00854 -0.01008 -0.01795 -0.02717 1.48665 A35 2.59409 0.00893 0.01011 0.03184 0.03316 2.62725 A36 1.48066 0.00690 -0.00513 0.08602 0.07791 1.55857 A37 2.16883 0.00060 0.00165 0.00315 -0.00047 2.16835 A38 1.74414 0.00098 -0.00140 0.01176 0.01001 1.75415 A39 1.48313 0.00110 0.01450 0.02333 0.03494 1.51807 A40 1.62650 0.00669 0.01057 0.01951 0.03050 1.65700 A41 2.49192 -0.00286 -0.00708 0.00269 -0.00842 2.48350 A42 2.11800 -0.00285 -0.00360 -0.00294 -0.00500 2.11301 A43 1.96855 -0.00379 0.00012 -0.02231 -0.02315 1.94539 A44 1.92028 0.00295 0.00022 0.01973 0.02090 1.94117 A45 1.88402 0.00275 -0.00120 0.02148 0.01954 1.90356 A46 1.94448 0.00062 0.00309 -0.00165 -0.00024 1.94424 A47 1.89438 -0.00189 -0.00222 -0.01517 -0.01488 1.87950 A48 1.84687 -0.00043 -0.00018 -0.00047 -0.00108 1.84579 A49 1.97411 -0.00206 0.00436 -0.02076 -0.01645 1.95765 A50 1.92568 0.00105 0.00133 0.00797 0.00920 1.93488 A51 1.88455 0.00032 -0.00395 0.00355 -0.00047 1.88408 A52 1.91218 0.00130 -0.00025 0.01477 0.01391 1.92609 A53 1.90556 -0.00048 -0.00202 -0.00842 -0.00990 1.89567 A54 1.85783 -0.00005 0.00025 0.00390 0.00419 1.86202 A55 1.98284 0.00248 0.00506 0.00929 0.01424 1.99708 A56 1.93066 -0.00260 0.00060 -0.01358 -0.01269 1.91796 A57 1.88349 -0.00005 -0.00321 -0.00179 -0.00528 1.87821 A58 1.88538 0.00017 -0.00370 0.00860 0.00511 1.89050 A59 1.91795 -0.00066 0.00056 -0.00469 -0.00420 1.91375 A60 1.85976 0.00054 0.00048 0.00160 0.00201 1.86177 A61 1.88552 0.00421 -0.00795 0.01266 0.00572 1.89123 A62 1.96536 -0.00218 0.00484 -0.01014 -0.00526 1.96010 A63 1.92326 -0.00337 0.00300 -0.02948 -0.02719 1.89607 A64 1.93823 -0.00017 0.00217 0.00040 0.00074 1.93897 A65 1.91822 -0.00073 -0.00018 0.01060 0.01176 1.92999 A66 1.83319 0.00203 -0.00154 0.01560 0.01399 1.84718 D1 -0.12260 -0.00955 -0.01013 -0.12999 -0.14022 -0.26282 D2 2.63628 -0.00850 -0.01069 -0.10827 -0.11886 2.51742 D3 -2.85131 -0.00081 -0.00023 -0.00476 -0.00250 -2.85381 D4 -0.09243 0.00024 -0.00078 0.01697 0.01886 -0.07357 D5 1.77093 -0.00444 0.00180 -0.06013 -0.05835 1.71257 D6 -1.75338 -0.00339 0.00125 -0.03841 -0.03699 -1.79037 D7 0.35884 0.00691 0.00785 0.10416 0.11166 0.47050 D8 2.49986 0.00589 0.00782 0.08668 0.09389 2.59375 D9 -1.74754 0.00631 0.01019 0.08998 0.09920 -1.64834 D10 2.77362 -0.00594 -0.00750 -0.10042 -0.10640 2.66722 D11 -1.36855 -0.00696 -0.00753 -0.11791 -0.12417 -1.49272 D12 0.66724 -0.00654 -0.00516 -0.11460 -0.11886 0.54838 D13 -1.60125 0.00098 -0.00434 0.03630 0.03174 -1.56950 D14 0.53977 -0.00004 -0.00437 0.01881 0.01397 0.55374 D15 2.57556 0.00039 -0.00200 0.02212 0.01928 2.59484 D16 0.08612 -0.00157 -0.00228 -0.01903 -0.02247 0.06365 D17 -2.91236 -0.01153 -0.01485 -0.20445 -0.22151 -3.13387 D18 -1.66426 -0.00291 -0.00189 -0.02631 -0.02796 -1.69222 D19 -2.46882 0.00784 0.00915 0.14299 0.14970 -2.31912 D20 0.81588 -0.00213 -0.00342 -0.04242 -0.04934 0.76654 D21 2.06399 0.00649 0.00954 0.13571 0.14421 2.20819 D22 1.90187 0.00168 0.00399 0.01255 0.01604 1.91791 D23 -1.09662 -0.00829 -0.00858 -0.17287 -0.18300 -1.27962 D24 0.15149 0.00033 0.00438 0.00526 0.01055 0.16204 D25 0.29444 0.00428 0.00187 0.06963 0.07302 0.36746 D26 2.43036 0.00108 0.00130 0.04096 0.04289 2.47325 D27 -1.82935 0.00375 0.00223 0.05893 0.06219 -1.76715 D28 -2.26350 0.00291 0.00113 0.03514 0.03637 -2.22713 D29 -0.12759 -0.00029 0.00056 0.00647 0.00625 -0.12134 D30 1.89589 0.00238 0.00149 0.02444 0.02555 1.92144 D31 0.09747 -0.00067 -0.00112 -0.01775 -0.02114 0.07633 D32 2.87609 0.00344 -0.00023 0.05549 0.05328 2.92937 D33 2.76110 -0.00105 -0.00041 0.00493 0.00418 2.76527 D34 -0.74347 0.00306 0.00048 0.07818 0.07860 -0.66487 D35 -0.75122 0.00018 0.00210 -0.00462 -0.00281 -0.75403 D36 1.36602 -0.00030 0.00245 -0.01138 -0.00943 1.35659 D37 -2.89982 -0.00011 0.00057 -0.00579 -0.00566 -2.90548 D38 -2.89526 0.00076 0.00207 0.00840 0.01066 -2.88460 D39 -0.77802 0.00027 0.00242 0.00164 0.00404 -0.77399 D40 1.23933 0.00046 0.00053 0.00723 0.00780 1.24713 D41 1.35150 0.00202 0.00081 0.02370 0.02449 1.37599 D42 -2.81444 0.00153 0.00116 0.01694 0.01786 -2.79658 D43 -0.79709 0.00173 -0.00073 0.02254 0.02163 -0.77546 D44 1.06927 -0.00021 0.00299 -0.00739 -0.00555 1.06372 D45 -3.09763 -0.00024 0.00136 -0.00964 -0.00911 -3.10673 D46 -1.06872 -0.00091 0.00049 -0.01316 -0.01353 -1.08225 D47 -1.05764 0.00061 0.00159 0.00425 0.00541 -1.05222 D48 1.05865 0.00058 -0.00003 0.00200 0.00185 1.06051 D49 3.08756 -0.00009 -0.00090 -0.00151 -0.00257 3.08499 D50 -3.07891 0.00101 0.00333 0.00393 0.00672 -3.07219 D51 -0.96262 0.00098 0.00171 0.00167 0.00316 -0.95946 D52 1.06629 0.00032 0.00083 -0.00184 -0.00127 1.06502 D53 -0.79102 -0.00339 -0.00122 -0.04964 -0.05227 -0.84329 D54 -2.93095 -0.00128 -0.00085 -0.02453 -0.02607 -2.95702 D55 1.31977 -0.00163 -0.00139 -0.02943 -0.03119 1.28858 D56 -2.91780 -0.00146 -0.00035 -0.03192 -0.03324 -2.95104 D57 1.22546 0.00065 0.00002 -0.00681 -0.00704 1.21841 D58 -0.80702 0.00030 -0.00052 -0.01171 -0.01216 -0.81918 D59 1.34139 -0.00188 0.00069 -0.03806 -0.03837 1.30303 D60 -0.79854 0.00023 0.00106 -0.01296 -0.01217 -0.81070 D61 -2.83101 -0.00013 0.00052 -0.01785 -0.01729 -2.84829 D62 -0.09265 0.00039 -0.00083 0.01703 0.01876 -0.07389 D63 -2.98000 -0.00190 0.00050 -0.03447 -0.03087 -3.01087 D64 2.95899 0.00791 0.00911 0.13761 0.14199 3.10098 D65 0.07164 0.00563 0.01044 0.08611 0.09236 0.16400 D66 1.37646 0.00579 -0.00783 0.10045 0.09233 1.46879 D67 -1.51089 0.00350 -0.00650 0.04895 0.04270 -1.46820 D68 -3.12243 0.00573 0.00536 0.13440 0.14329 -2.97913 D69 -0.97551 0.00705 0.00582 0.13719 0.14480 -0.83071 D70 1.06491 0.00602 0.00869 0.13110 0.14152 1.20643 D71 0.19232 -0.00639 -0.00970 -0.09047 -0.09729 0.09503 D72 2.33924 -0.00506 -0.00925 -0.08768 -0.09579 2.24345 D73 -1.90353 -0.00609 -0.00638 -0.09377 -0.09906 -2.00260 D74 1.91331 -0.00445 -0.00187 -0.06043 -0.06148 1.85182 D75 -2.22296 -0.00313 -0.00141 -0.05764 -0.05998 -2.28294 D76 -0.18255 -0.00415 0.00146 -0.06373 -0.06325 -0.24580 D77 -2.49308 -0.00690 -0.00803 -0.10635 -0.11036 -2.60344 D78 -0.31022 -0.00663 -0.00374 -0.10985 -0.11203 -0.42225 D79 1.69732 -0.00406 -0.00451 -0.08811 -0.09050 1.60682 D80 0.22044 -0.00100 -0.00579 -0.01704 -0.01962 0.20081 D81 2.40329 -0.00072 -0.00150 -0.02054 -0.02129 2.38200 D82 -1.87235 0.00184 -0.00227 0.00120 0.00024 -1.87211 D83 -0.77896 -0.00078 -0.00079 -0.02605 -0.02621 -0.80517 D84 1.36979 0.00022 0.00287 -0.01575 -0.01313 1.35666 D85 -2.88960 0.00091 0.00165 -0.00475 -0.00335 -2.89295 D86 -2.94859 -0.00228 -0.00352 -0.03392 -0.03605 -2.98464 D87 -0.79984 -0.00128 0.00014 -0.02363 -0.02298 -0.82282 D88 1.22396 -0.00060 -0.00108 -0.01262 -0.01320 1.21076 D89 1.30785 -0.00097 -0.00374 -0.02330 -0.02577 1.28207 D90 -2.82659 0.00003 -0.00008 -0.01301 -0.01270 -2.83929 D91 -0.80279 0.00072 -0.00130 -0.00200 -0.00292 -0.80571 D92 1.09885 0.00229 0.00614 0.02703 0.03233 1.13118 D93 -3.06054 0.00234 0.00535 0.03472 0.03957 -3.02097 D94 -1.03235 0.00154 0.00438 0.02820 0.03216 -1.00018 D95 -1.05735 0.00141 0.00162 0.02036 0.02180 -1.03555 D96 1.06644 0.00146 0.00082 0.02805 0.02905 1.09549 D97 3.09464 0.00066 -0.00014 0.02153 0.02164 3.11628 D98 -3.08565 0.00101 0.00262 0.01214 0.01464 -3.07101 D99 -0.96185 0.00107 0.00182 0.01983 0.02188 -0.93997 D100 1.06634 0.00026 0.00086 0.01331 0.01447 1.08082 D101 -0.74149 0.00024 0.00412 0.02458 0.02887 -0.71262 D102 -2.90484 0.00022 0.00200 0.02838 0.03107 -2.87376 D103 1.35752 -0.00172 0.00271 0.00270 0.00619 1.36371 D104 -2.89030 0.00178 0.00260 0.02942 0.03173 -2.85857 D105 1.22954 0.00176 0.00048 0.03323 0.03393 1.26347 D106 -0.79128 -0.00018 0.00119 0.00754 0.00904 -0.78224 D107 1.37049 0.00140 0.00382 0.02522 0.02874 1.39923 D108 -0.79285 0.00137 0.00170 0.02902 0.03094 -0.76191 D109 -2.81368 -0.00056 0.00240 0.00334 0.00605 -2.80762 Item Value Threshold Converged? Maximum Force 0.036284 0.000450 NO RMS Force 0.005197 0.000300 NO Maximum Displacement 0.265936 0.001800 NO RMS Displacement 0.071668 0.001200 NO Predicted change in Energy=-3.117330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928404 0.908976 -0.210414 2 6 0 0.036849 1.816138 -1.047895 3 6 0 0.559049 2.715266 -2.092913 4 6 0 1.948773 2.227725 -2.551575 5 6 0 2.895728 1.788139 -1.422807 6 6 0 2.358061 0.606243 -0.593572 7 6 0 -0.409027 0.159420 0.142736 8 6 0 -1.058169 1.129256 -0.824795 9 6 0 -2.521405 1.190308 -0.971925 10 6 0 -3.233309 0.397089 0.140267 11 6 0 -2.602074 -0.989817 0.359645 12 6 0 -1.158096 -0.954974 0.877611 13 1 0 -0.117933 2.749410 -2.970048 14 1 0 1.809583 1.365962 -3.232213 15 1 0 3.861659 1.498154 -1.872702 16 1 0 2.968197 0.445891 0.309781 17 1 0 -2.877361 2.239707 -1.011631 18 1 0 -3.243955 0.967921 1.084997 19 1 0 -3.212550 -1.572025 1.072424 20 1 0 -0.669455 -1.937496 0.758368 21 1 0 0.612859 3.759273 -1.712919 22 1 0 2.430424 3.026101 -3.142722 23 1 0 3.102051 2.645328 -0.756144 24 1 0 2.431537 -0.334705 -1.174551 25 1 0 -1.139190 -0.738482 1.960117 26 1 0 -2.638406 -1.530847 -0.605462 27 1 0 -4.287622 0.261111 -0.160044 28 1 0 -2.808392 0.736214 -1.948516 29 1 0 1.113423 1.457018 0.798981 30 1 0 -0.476124 0.792828 1.167315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522888 0.000000 3 C 2.634940 1.474173 0.000000 4 C 2.874246 2.466965 1.542531 0.000000 5 C 2.472486 2.883493 2.601668 1.537555 0.000000 6 C 1.510754 2.656743 3.151578 2.574975 1.540647 7 C 1.573299 2.088330 3.530955 4.134782 4.003130 8 C 2.091043 1.311734 2.595947 3.637322 4.052782 9 C 3.544042 2.634786 3.615426 4.853249 5.468640 10 C 4.207714 3.757574 4.974235 6.119740 6.476365 11 C 4.049031 4.101032 5.453015 6.287924 6.412487 12 C 3.001931 3.579739 5.024267 5.616185 5.408334 13 H 3.478160 2.142341 1.108529 2.172222 3.521384 14 H 3.180657 2.848946 2.163900 1.106922 2.152183 15 H 3.422618 3.925633 3.526626 2.156913 1.104319 16 H 2.155412 3.509082 4.089864 3.521578 2.192884 17 H 4.110553 2.945055 3.633764 5.065881 5.805302 18 H 4.369227 4.004044 5.255012 6.463450 6.682629 19 H 4.994851 5.151116 6.528796 7.362794 7.404589 20 H 3.405010 4.225071 5.593498 5.929579 5.598965 21 H 3.237481 2.133030 1.112314 2.198557 3.030021 22 H 3.916211 3.403162 2.168124 1.104013 2.169600 23 H 2.835045 3.188752 2.873796 2.174400 1.105343 24 H 2.176169 3.221288 3.694851 2.948780 2.187137 25 H 3.420565 4.117922 5.589225 6.220070 5.840252 26 H 4.339462 4.307556 5.519574 6.241509 6.504641 27 H 5.256348 4.680538 5.766201 6.962731 7.451637 28 H 4.124863 3.173760 3.908600 5.021843 5.824079 29 H 1.163384 2.167702 3.202119 3.538083 2.867506 30 H 1.970869 2.493483 3.923828 4.665747 4.366778 6 7 8 9 10 6 C 0.000000 7 C 2.898030 0.000000 8 C 3.463760 1.515943 0.000000 9 C 4.928841 2.601411 1.471881 0.000000 10 C 5.643198 2.834266 2.489708 1.540446 0.000000 11 C 5.297072 2.485407 2.876979 2.555882 1.539510 12 C 4.118876 1.530693 2.692988 3.143506 2.584233 13 H 4.046152 4.059828 2.847991 3.492845 4.991296 14 H 2.800076 4.215240 3.751759 4.888477 6.143541 15 H 2.166214 4.908457 5.043699 6.453656 7.456739 16 H 1.101827 3.393465 4.238616 5.686181 6.204014 17 H 5.500239 3.428241 2.139502 1.108838 2.202002 18 H 5.859265 3.094890 2.907059 2.191452 1.103847 19 H 6.209034 3.423735 3.941791 3.505357 2.178705 20 H 4.179020 2.200883 3.473107 4.025766 3.522170 21 H 3.773628 4.176919 3.240076 4.119741 5.434297 22 H 3.515553 5.203323 4.597944 5.709913 7.054615 23 H 2.176653 4.394928 4.428388 5.812650 6.781955 24 H 1.108296 3.169891 3.800468 5.186362 5.861292 25 H 4.534355 2.154586 3.354212 3.771951 2.997784 26 H 5.434333 2.896020 3.101838 2.748212 2.151036 27 H 6.668746 3.891724 3.409536 2.154549 1.104651 28 H 5.342753 3.234653 2.116722 1.114582 2.158373 29 H 2.052352 2.105297 2.731280 4.052064 4.522327 30 H 3.341877 1.206429 2.102489 2.986221 2.968755 11 12 13 14 15 11 C 0.000000 12 C 1.534462 0.000000 13 H 5.589242 5.441404 0.000000 14 H 6.157423 5.575349 2.387044 0.000000 15 H 7.276896 6.227359 4.313579 2.465108 0.000000 16 H 5.752535 4.394445 5.058425 3.838572 2.582395 17 H 3.519376 4.090367 3.421934 5.259455 6.834160 18 H 2.184235 2.844528 5.421171 6.658452 7.714848 19 H 1.104401 2.153946 6.677801 7.237644 8.254950 20 H 2.189085 1.103784 6.014345 5.743100 6.265558 21 H 6.097964 5.663149 1.770382 3.077067 3.961426 22 H 7.329407 6.699963 2.569143 1.774687 2.448674 23 H 6.855385 5.812072 3.909028 3.072160 1.771924 24 H 5.302845 4.181097 4.385814 2.740997 2.427352 25 H 2.182820 1.104104 6.124939 6.331211 6.685920 26 H 1.107007 2.173120 5.501331 5.922493 7.282279 27 H 2.162399 3.514189 5.610174 6.916272 8.418685 28 H 2.889526 3.683828 3.512129 4.834269 6.713857 29 H 4.470452 3.314165 4.170383 4.091877 3.833064 30 H 2.889605 1.898375 4.590673 4.990870 5.343739 16 17 18 19 20 16 H 0.000000 17 H 6.255754 0.000000 18 H 6.282062 2.479452 0.000000 19 H 6.546391 4.357171 2.540171 0.000000 20 H 4.371988 5.045471 3.895662 2.588345 0.000000 21 H 4.540642 3.870726 5.522227 7.128438 6.340723 22 H 4.343553 5.773434 7.369415 8.411502 7.033139 23 H 2.447781 5.998598 6.817278 7.810500 6.125380 24 H 1.760845 5.902418 6.246086 6.199643 3.990147 25 H 4.582246 4.552157 2.847398 2.404498 1.761388 26 H 6.014911 3.799888 3.077040 1.773877 2.429436 27 H 7.273361 2.574661 1.771708 2.456653 4.332261 28 H 6.209120 1.772851 3.073370 3.823270 4.364745 29 H 2.168382 4.451661 4.394060 5.288092 3.834454 30 H 3.566381 3.550663 2.774585 3.617950 2.767542 21 22 23 24 25 21 H 0.000000 22 H 2.425989 0.000000 23 H 2.890047 2.508351 0.000000 24 H 4.511994 3.894703 3.083059 0.000000 25 H 6.065531 7.276894 6.067649 4.768571 0.000000 26 H 6.307341 7.272998 7.100421 5.240128 3.075334 27 H 6.217980 7.853259 7.787624 6.821387 3.925161 28 H 4.571580 5.840796 6.324540 5.403957 4.498708 29 H 3.443920 4.442244 2.790185 2.973639 3.353017 30 H 4.275678 5.657910 4.464838 3.900020 1.847458 26 27 28 29 30 26 H 0.000000 27 H 2.475767 0.000000 28 H 2.640503 2.369066 0.000000 29 H 4.997601 5.614376 4.842410 0.000000 30 H 3.635611 4.070888 3.892439 1.761669 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 -0.792579 -0.835122 -0.359168 2 6 0 -0.667038 0.682085 -0.320305 3 6 0 -1.821071 1.580404 -0.134796 4 6 0 -2.984191 0.804968 0.517318 5 6 0 -3.234522 -0.602157 -0.049612 6 6 0 -2.034244 -1.554114 0.113797 7 6 0 0.761734 -0.827165 -0.115615 8 6 0 0.610550 0.678373 -0.022978 9 6 0 1.788904 1.556248 0.062171 10 6 0 3.088260 0.786658 -0.241773 11 6 0 3.153969 -0.559135 0.502952 12 6 0 2.084417 -1.573306 0.076232 13 1 0 -1.559485 2.444687 0.508185 14 1 0 -2.772442 0.701976 1.598906 15 1 0 -4.107216 -1.035910 0.469795 16 1 0 -2.181257 -2.480178 -0.464836 17 1 0 1.678928 2.440783 -0.597392 18 1 0 3.207792 0.630676 -1.327986 19 1 0 4.146969 -1.020425 0.358513 20 1 0 1.999963 -2.393888 0.809615 21 1 0 -2.133892 2.014129 -1.110126 22 1 0 -3.907185 1.404239 0.428993 23 1 0 -3.506864 -0.528950 -1.118375 24 1 0 -1.939673 -1.874101 1.170671 25 1 0 2.361939 -2.050978 -0.879726 26 1 0 3.056187 -0.348180 1.585265 27 1 0 3.938502 1.411962 0.084319 28 1 0 1.868528 1.959319 1.098263 29 1 0 -0.809384 -1.143212 -1.480890 30 1 0 0.933458 -0.958374 -1.302529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0439276 0.6029928 0.4920337 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.0896425736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003070 0.000363 0.000398 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.938243967997E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0022 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 0.018244976 0.011817149 0.038941610 2 6 0.044997575 0.009548583 -0.044343779 3 6 0.002963172 0.009746199 0.006610638 4 6 0.000301607 -0.001381761 -0.001571455 5 6 0.000333940 0.001024015 0.000915815 6 6 -0.010516770 -0.014141354 -0.019374885 7 6 -0.008580980 0.033177888 0.060487996 8 6 -0.051499720 -0.027684530 0.014846245 9 6 -0.003289387 -0.000767992 -0.009214734 10 6 0.000349016 -0.000604595 0.000704197 11 6 -0.002409945 -0.001794041 -0.000382412 12 6 0.013359145 -0.016301728 -0.029982088 13 1 -0.001228304 0.000033037 0.000910730 14 1 -0.000558053 -0.000444967 -0.001709922 15 1 0.002080859 0.000250039 0.000384897 16 1 0.001707533 -0.000270958 0.000301485 17 1 -0.000286957 -0.001061903 0.001397774 18 1 0.001189407 0.000490541 -0.000174507 19 1 -0.002035357 -0.000296409 -0.000135466 20 1 -0.000493964 -0.000911302 -0.001758383 21 1 0.001269368 -0.001228965 -0.000597014 22 1 0.000678047 0.000348777 -0.000685587 23 1 -0.000311857 0.000438552 0.000436728 24 1 -0.000568668 0.000597888 -0.000608703 25 1 -0.000452050 -0.001905267 0.001318885 26 1 0.001306480 -0.002008123 -0.000263433 27 1 -0.002360887 0.000362667 0.001656328 28 1 0.000750809 0.001716617 -0.001291365 29 1 -0.000539707 -0.000304052 -0.009253283 30 1 -0.004399327 0.001555993 -0.007566313 ------------------------------------------------------------------- Cartesian Forces: Max 0.060487996 RMS 0.013766243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054672250 RMS 0.004909206 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.77D-02 DEPred=-3.12D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 8.4853D-01 2.2176D+00 Trust test= 8.90D-01 RLast= 7.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.00527 0.00568 0.00569 0.00757 Eigenvalues --- 0.01085 0.01161 0.01422 0.01772 0.02239 Eigenvalues --- 0.02419 0.02656 0.02780 0.03093 0.03717 Eigenvalues --- 0.04004 0.04009 0.04146 0.04254 0.04759 Eigenvalues --- 0.04765 0.05043 0.05085 0.05550 0.05577 Eigenvalues --- 0.05866 0.05922 0.06647 0.07298 0.07742 Eigenvalues --- 0.07814 0.08224 0.08452 0.08590 0.08648 Eigenvalues --- 0.08725 0.08893 0.09001 0.09112 0.09315 Eigenvalues --- 0.09577 0.10322 0.11308 0.12284 0.12314 Eigenvalues --- 0.12767 0.17748 0.18103 0.18311 0.18707 Eigenvalues --- 0.19380 0.22590 0.23644 0.27220 0.27839 Eigenvalues --- 0.27982 0.28051 0.28127 0.28209 0.30299 Eigenvalues --- 0.31036 0.31789 0.31826 0.32475 0.32524 Eigenvalues --- 0.32562 0.32621 0.32712 0.32765 0.32799 Eigenvalues --- 0.32801 0.32887 0.32894 0.32919 0.32921 Eigenvalues --- 0.33123 0.33140 0.33156 0.33163 0.34297 Eigenvalues --- 0.37128 0.41415 0.41681 0.54610 RFO step: Lambda=-3.28523051D-02 EMin= 5.05548470D-03 Quartic linear search produced a step of 0.30723. Iteration 1 RMS(Cart)= 0.07762288 RMS(Int)= 0.00522430 Iteration 2 RMS(Cart)= 0.00858949 RMS(Int)= 0.00247592 Iteration 3 RMS(Cart)= 0.00006024 RMS(Int)= 0.00247573 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00247573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87784 0.00549 0.00757 0.01435 0.02619 2.90404 R2 2.85491 0.00101 -0.01332 -0.00181 -0.01255 2.84236 R3 2.97310 0.00903 -0.00837 0.03144 0.02886 3.00196 R4 2.19848 -0.00826 0.00040 -0.01540 -0.01501 2.18347 R5 2.78578 0.00167 0.01184 0.00883 0.02070 2.80649 R6 2.47882 0.05467 -0.05272 0.14892 0.09043 2.56925 R7 2.91496 0.00121 -0.00555 -0.00146 -0.00957 2.90539 R8 2.09482 0.00003 0.00022 0.00017 0.00039 2.09520 R9 2.10197 -0.00130 0.00110 -0.00259 -0.00149 2.10048 R10 2.90556 0.00064 -0.01167 -0.00391 -0.01849 2.88707 R11 2.09178 0.00147 -0.00023 0.00340 0.00316 2.09494 R12 2.08628 0.00092 -0.00024 0.00203 0.00180 2.08808 R13 2.91140 0.00282 -0.00402 0.00310 -0.00080 2.91060 R14 2.08686 0.00160 -0.00026 0.00365 0.00339 2.09025 R15 2.08880 0.00055 -0.00122 0.00071 -0.00051 2.08828 R16 2.08215 0.00123 -0.00321 0.00134 -0.00187 2.08028 R17 2.09438 -0.00023 -0.00247 -0.00165 -0.00413 2.09025 R18 2.86472 0.00648 0.00667 0.00962 0.01582 2.88054 R19 2.89259 -0.00470 -0.03174 -0.02439 -0.05458 2.83801 R20 2.27982 -0.00536 0.00310 -0.00725 -0.00415 2.27567 R21 2.78145 0.00337 0.00832 0.00990 0.01864 2.80009 R22 2.91102 0.00335 -0.00882 0.00404 -0.00652 2.90450 R23 2.09540 -0.00096 -0.00015 -0.00235 -0.00250 2.09290 R24 2.10625 0.00024 0.00228 0.00169 0.00397 2.11023 R25 2.90925 0.00322 -0.01108 0.00207 -0.01040 2.89885 R26 2.08597 0.00009 -0.00189 -0.00070 -0.00260 2.08337 R27 2.08749 0.00176 -0.00007 0.00412 0.00405 2.09154 R28 2.89971 0.00411 -0.00411 0.00884 0.00402 2.90374 R29 2.08701 0.00119 -0.00041 0.00262 0.00221 2.08922 R30 2.09194 0.00117 -0.00063 0.00249 0.00186 2.09380 R31 2.08585 0.00078 -0.00490 -0.00043 -0.00533 2.08052 R32 2.08645 0.00091 -0.00548 -0.00052 -0.00600 2.08045 A1 2.13401 -0.00550 -0.00817 -0.04007 -0.06214 2.07187 A2 1.48024 0.00820 -0.00634 0.01947 0.00742 1.48766 A3 1.86464 0.00197 0.01332 0.03827 0.05216 1.91680 A4 2.44325 -0.00918 -0.01593 -0.07190 -0.09498 2.34827 A5 1.73549 0.00481 0.01442 0.05238 0.07358 1.80907 A6 1.73642 0.00231 0.01877 0.03634 0.05754 1.79396 A7 2.14811 0.00359 -0.00273 0.01280 0.01176 2.15987 A8 1.65415 -0.00758 0.00634 -0.01985 -0.00934 1.64480 A9 2.39743 0.00483 -0.00043 0.01642 0.00918 2.40661 A10 1.91468 -0.00218 -0.00233 -0.00701 -0.01166 1.90303 A11 1.94268 0.00041 0.00152 -0.00667 -0.00451 1.93817 A12 1.92562 0.00063 0.00810 0.01019 0.01861 1.94423 A13 1.90145 -0.00127 -0.00690 -0.00781 -0.01618 1.88527 A14 1.93334 0.00267 -0.00035 0.00952 0.01174 1.94508 A15 1.84517 -0.00015 0.00007 0.00204 0.00185 1.84702 A16 2.01191 0.00083 0.00087 -0.00096 -0.00041 2.01149 A17 1.89190 -0.00114 -0.00284 -0.00749 -0.01109 1.88081 A18 1.90044 0.00047 0.00350 0.00768 0.01211 1.91255 A19 1.88208 -0.00009 -0.00037 0.00271 0.00215 1.88422 A20 1.90832 0.00002 -0.00188 0.00132 -0.00029 1.90803 A21 1.86357 -0.00019 0.00068 -0.00373 -0.00305 1.86052 A22 1.98180 0.00059 0.00207 0.00177 0.00338 1.98517 A23 1.89093 -0.00065 -0.00666 -0.00533 -0.01281 1.87813 A24 1.91349 0.00070 0.00257 0.00697 0.01066 1.92415 A25 1.89978 0.00041 0.00179 0.00355 0.00638 1.90616 A26 1.91286 -0.00094 -0.00069 -0.00464 -0.00613 1.90672 A27 1.86093 -0.00015 0.00079 -0.00265 -0.00187 1.85906 A28 1.88919 0.00149 0.00178 0.00770 0.01232 1.90150 A29 1.92330 -0.00062 -0.00634 -0.00803 -0.01619 1.90712 A30 1.94531 0.00032 0.00435 0.00943 0.01376 1.95907 A31 1.93872 -0.00207 -0.00215 -0.01249 -0.01626 1.92246 A32 1.92412 0.00042 0.00001 0.00121 0.00073 1.92485 A33 1.84368 0.00037 0.00233 0.00175 0.00467 1.84836 A34 1.48665 0.00825 -0.00835 0.02320 0.01635 1.50301 A35 2.62725 -0.00591 0.01019 -0.01937 -0.02508 2.60217 A36 1.55857 -0.00051 0.02394 0.03083 0.05509 1.61366 A37 2.16835 -0.00265 -0.00015 -0.01049 -0.02091 2.14745 A38 1.75415 -0.00019 0.00307 0.00522 0.00756 1.76171 A39 1.51807 0.00438 0.01073 0.06753 0.08116 1.59923 A40 1.65700 -0.00851 0.00937 -0.02075 -0.01190 1.64510 A41 2.48350 0.00696 -0.00259 0.02176 0.01586 2.49936 A42 2.11301 0.00251 -0.00154 0.00990 0.00949 2.12249 A43 1.94539 -0.00210 -0.00711 -0.01715 -0.02356 1.92183 A44 1.94117 0.00049 0.00642 0.00569 0.01193 1.95311 A45 1.90356 0.00053 0.00600 0.00388 0.00934 1.91290 A46 1.94424 0.00130 -0.00007 0.00880 0.00910 1.95334 A47 1.87950 0.00034 -0.00457 0.00063 -0.00457 1.87493 A48 1.84579 -0.00047 -0.00033 -0.00112 -0.00150 1.84429 A49 1.95765 -0.00150 -0.00506 -0.01099 -0.01887 1.93879 A50 1.93488 0.00054 0.00283 0.00437 0.00829 1.94317 A51 1.88408 0.00053 -0.00015 0.00318 0.00349 1.88757 A52 1.92609 0.00086 0.00427 0.00860 0.01372 1.93981 A53 1.89567 0.00013 -0.00304 -0.00199 -0.00423 1.89143 A54 1.86202 -0.00053 0.00129 -0.00305 -0.00219 1.85983 A55 1.99708 0.00041 0.00438 0.00366 0.00636 2.00344 A56 1.91796 -0.00007 -0.00390 0.00197 -0.00154 1.91643 A57 1.87821 0.00028 -0.00162 -0.00089 -0.00197 1.87625 A58 1.89050 0.00014 0.00157 0.00444 0.00640 1.89689 A59 1.91375 -0.00055 -0.00129 -0.00644 -0.00709 1.90666 A60 1.86177 -0.00026 0.00062 -0.00335 -0.00299 1.85878 A61 1.89123 0.00207 0.00176 0.00482 0.00957 1.90081 A62 1.96010 0.00026 -0.00161 0.00604 0.00344 1.96354 A63 1.89607 -0.00036 -0.00835 0.00001 -0.00916 1.88691 A64 1.93897 -0.00159 0.00023 -0.01116 -0.01137 1.92760 A65 1.92999 -0.00083 0.00361 -0.00073 0.00153 1.93152 A66 1.84718 0.00037 0.00430 0.00103 0.00578 1.85295 D1 -0.26282 -0.00891 -0.04308 -0.12437 -0.16574 -0.42856 D2 2.51742 -0.00643 -0.03652 -0.10255 -0.13996 2.37745 D3 -2.85381 0.00050 -0.00077 -0.00581 -0.00415 -2.85797 D4 -0.07357 0.00298 0.00579 0.01601 0.02162 -0.05195 D5 1.71257 -0.00422 -0.01793 -0.04770 -0.06567 1.64690 D6 -1.79037 -0.00174 -0.01137 -0.02588 -0.03990 -1.83027 D7 0.47050 0.00570 0.03431 0.09298 0.12390 0.59440 D8 2.59375 0.00372 0.02885 0.07758 0.10179 2.69554 D9 -1.64834 0.00400 0.03048 0.08048 0.10568 -1.54266 D10 2.66722 -0.00141 -0.03269 -0.05812 -0.08369 2.58353 D11 -1.49272 -0.00339 -0.03815 -0.07353 -0.10580 -1.59852 D12 0.54838 -0.00312 -0.03652 -0.07062 -0.10191 0.44647 D13 -1.56950 0.00214 0.00975 0.02254 0.03339 -1.53612 D14 0.55374 0.00016 0.00429 0.00714 0.01128 0.56503 D15 2.59484 0.00043 0.00592 0.01005 0.01517 2.61001 D16 0.06365 -0.00132 -0.00690 -0.01025 -0.01734 0.04632 D17 -3.13387 -0.01044 -0.06805 -0.21012 -0.27735 2.87196 D18 -1.69222 -0.00094 -0.00859 -0.01212 -0.02083 -1.71305 D19 -2.31912 0.00615 0.04599 0.11564 0.15819 -2.16093 D20 0.76654 -0.00297 -0.01516 -0.08423 -0.10182 0.66472 D21 2.20819 0.00653 0.04431 0.11377 0.15469 2.36289 D22 1.91791 0.00179 0.00493 0.02980 0.03557 1.95348 D23 -1.27962 -0.00733 -0.05622 -0.17007 -0.22444 -1.50406 D24 0.16204 0.00216 0.00324 0.02793 0.03207 0.19411 D25 0.36746 0.00541 0.02243 0.07227 0.09835 0.46582 D26 2.47325 0.00263 0.01318 0.05349 0.06788 2.54113 D27 -1.76715 0.00309 0.01911 0.05830 0.07913 -1.68802 D28 -2.22713 0.00499 0.01118 0.04899 0.06316 -2.16397 D29 -0.12134 0.00222 0.00192 0.03021 0.03269 -0.08865 D30 1.92144 0.00267 0.00785 0.03503 0.04394 1.96538 D31 0.07633 -0.00303 -0.00649 -0.01606 -0.02222 0.05411 D32 2.92937 0.00062 0.01637 0.03391 0.05131 2.98069 D33 2.76527 -0.00125 0.00128 0.00739 0.00981 2.77508 D34 -0.66487 0.00240 0.02415 0.05736 0.08335 -0.58153 D35 -0.75403 0.00011 -0.00086 -0.00197 -0.00240 -0.75643 D36 1.35659 -0.00031 -0.00290 -0.00472 -0.00816 1.34843 D37 -2.90548 -0.00089 -0.00174 -0.00908 -0.01138 -2.91686 D38 -2.88460 0.00178 0.00328 0.01567 0.02014 -2.86446 D39 -0.77399 0.00137 0.00124 0.01291 0.01439 -0.75960 D40 1.24713 0.00078 0.00240 0.00856 0.01117 1.25830 D41 1.37599 0.00120 0.00752 0.01241 0.02091 1.39691 D42 -2.79658 0.00079 0.00549 0.00965 0.01516 -2.78142 D43 -0.77546 0.00020 0.00665 0.00530 0.01194 -0.76352 D44 1.06372 -0.00134 -0.00170 -0.01489 -0.01844 1.04528 D45 -3.10673 -0.00090 -0.00280 -0.01301 -0.01724 -3.12397 D46 -1.08225 -0.00107 -0.00416 -0.01535 -0.02093 -1.10318 D47 -1.05222 -0.00036 0.00166 -0.00663 -0.00549 -1.05772 D48 1.06051 0.00008 0.00057 -0.00474 -0.00429 1.05622 D49 3.08499 -0.00008 -0.00079 -0.00709 -0.00798 3.07701 D50 -3.07219 -0.00010 0.00206 -0.00439 -0.00290 -3.07510 D51 -0.95946 0.00034 0.00097 -0.00250 -0.00170 -0.96117 D52 1.06502 0.00017 -0.00039 -0.00485 -0.00539 1.05963 D53 -0.84329 -0.00218 -0.01606 -0.03805 -0.05634 -0.89962 D54 -2.95702 -0.00111 -0.00801 -0.02540 -0.03428 -2.99129 D55 1.28858 -0.00057 -0.00958 -0.02072 -0.03067 1.25791 D56 -2.95104 -0.00203 -0.01021 -0.03496 -0.04677 -2.99782 D57 1.21841 -0.00096 -0.00216 -0.02231 -0.02471 1.19370 D58 -0.81918 -0.00042 -0.00374 -0.01763 -0.02110 -0.84028 D59 1.30303 -0.00155 -0.01179 -0.03122 -0.04470 1.25833 D60 -0.81070 -0.00048 -0.00374 -0.01857 -0.02264 -0.83334 D61 -2.84829 0.00006 -0.00531 -0.01388 -0.01903 -2.86732 D62 -0.07389 0.00302 0.00576 0.01598 0.02157 -0.05232 D63 -3.01087 -0.00108 -0.00948 -0.02356 -0.03241 -3.04328 D64 3.10098 0.00873 0.04362 0.13570 0.17984 -3.00236 D65 0.16400 0.00463 0.02837 0.09617 0.12587 0.28987 D66 1.46879 0.00408 0.02837 0.05134 0.08031 1.54910 D67 -1.46820 -0.00003 0.01312 0.01181 0.02634 -1.44186 D68 -2.97913 0.00640 0.04402 0.14820 0.18958 -2.78956 D69 -0.83071 0.00602 0.04449 0.14147 0.18421 -0.64651 D70 1.20643 0.00640 0.04348 0.14627 0.18752 1.39395 D71 0.09503 -0.00453 -0.02989 -0.09253 -0.12178 -0.02675 D72 2.24345 -0.00491 -0.02943 -0.09927 -0.12715 2.11630 D73 -2.00260 -0.00452 -0.03044 -0.09446 -0.12383 -2.12643 D74 1.85182 -0.00196 -0.01889 -0.04088 -0.06032 1.79150 D75 -2.28294 -0.00234 -0.01843 -0.04762 -0.06569 -2.34863 D76 -0.24580 -0.00196 -0.01943 -0.04282 -0.06237 -0.30817 D77 -2.60344 -0.00467 -0.03391 -0.08714 -0.12227 -2.72571 D78 -0.42225 -0.00418 -0.03442 -0.08418 -0.11919 -0.54144 D79 1.60682 -0.00415 -0.02780 -0.07993 -0.10823 1.49860 D80 0.20081 -0.00114 -0.00603 -0.03081 -0.03744 0.16337 D81 2.38200 -0.00065 -0.00654 -0.02786 -0.03436 2.34763 D82 -1.87211 -0.00062 0.00007 -0.02360 -0.02340 -1.89551 D83 -0.80517 -0.00063 -0.00805 -0.01638 -0.02408 -0.82925 D84 1.35666 -0.00021 -0.00403 -0.00995 -0.01392 1.34273 D85 -2.89295 -0.00023 -0.00103 -0.00935 -0.00987 -2.90282 D86 -2.98464 -0.00067 -0.01108 -0.01757 -0.02874 -3.01338 D87 -0.82282 -0.00025 -0.00706 -0.01114 -0.01858 -0.84140 D88 1.21076 -0.00027 -0.00405 -0.01054 -0.01453 1.19623 D89 1.28207 -0.00101 -0.00792 -0.02134 -0.02915 1.25293 D90 -2.83929 -0.00058 -0.00390 -0.01492 -0.01899 -2.85828 D91 -0.80571 -0.00061 -0.00090 -0.01431 -0.01493 -0.82065 D92 1.13118 0.00096 0.00993 0.01898 0.02918 1.16035 D93 -3.02097 0.00138 0.01216 0.02890 0.04096 -2.98001 D94 -1.00018 0.00119 0.00988 0.02546 0.03552 -0.96466 D95 -1.03555 0.00071 0.00670 0.01486 0.02202 -1.01353 D96 1.09549 0.00113 0.00892 0.02479 0.03381 1.12929 D97 3.11628 0.00094 0.00665 0.02135 0.02837 -3.13854 D98 -3.07101 0.00079 0.00450 0.01488 0.01943 -3.05158 D99 -0.93997 0.00120 0.00672 0.02480 0.03121 -0.90876 D100 1.08082 0.00102 0.00445 0.02136 0.02578 1.10659 D101 -0.71262 0.00125 0.00887 0.03513 0.04402 -0.66860 D102 -2.87376 0.00055 0.00955 0.03155 0.04067 -2.83309 D103 1.36371 0.00160 0.00190 0.03766 0.03963 1.40334 D104 -2.85857 0.00096 0.00975 0.02669 0.03669 -2.82189 D105 1.26347 0.00026 0.01042 0.02312 0.03334 1.29680 D106 -0.78224 0.00131 0.00278 0.02923 0.03229 -0.74995 D107 1.39923 0.00149 0.00883 0.03170 0.04055 1.43979 D108 -0.76191 0.00078 0.00951 0.02813 0.03720 -0.72471 D109 -2.80762 0.00183 0.00186 0.03423 0.03616 -2.77147 Item Value Threshold Converged? Maximum Force 0.054672 0.000450 NO RMS Force 0.004909 0.000300 NO Maximum Displacement 0.350162 0.001800 NO RMS Displacement 0.082920 0.001200 NO Predicted change in Energy=-2.690451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929879 1.030887 -0.085708 2 6 0 0.053774 1.894186 -1.006987 3 6 0 0.594225 2.761162 -2.084888 4 6 0 1.937496 2.186931 -2.564143 5 6 0 2.877463 1.715781 -1.455739 6 6 0 2.285989 0.600365 -0.573527 7 6 0 -0.420286 0.271720 0.266823 8 6 0 -1.082596 1.193009 -0.751074 9 6 0 -2.549855 1.194839 -0.957739 10 6 0 -3.237538 0.351503 0.127725 11 6 0 -2.538337 -1.003009 0.299727 12 6 0 -1.109397 -0.923967 0.859187 13 1 0 -0.094471 2.793060 -2.953202 14 1 0 1.720013 1.319636 -3.219494 15 1 0 3.803265 1.347570 -1.936149 16 1 0 2.940809 0.413661 0.291456 17 1 0 -2.959331 2.222844 -1.003857 18 1 0 -3.290803 0.895915 1.084921 19 1 0 -3.141136 -1.654685 0.958691 20 1 0 -0.567533 -1.862247 0.663919 21 1 0 0.700764 3.813633 -1.743651 22 1 0 2.456989 2.933918 -3.191106 23 1 0 3.172537 2.567725 -0.816750 24 1 0 2.246239 -0.351979 -1.134727 25 1 0 -1.126630 -0.801919 1.953192 26 1 0 -2.515153 -1.494458 -0.693039 27 1 0 -4.281938 0.167226 -0.188924 28 1 0 -2.789783 0.730069 -1.944354 29 1 0 1.160916 1.607505 0.888552 30 1 0 -0.572041 0.904250 1.280259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536750 0.000000 3 C 2.665190 1.485128 0.000000 4 C 2.914510 2.461472 1.537466 0.000000 5 C 2.477731 2.864686 2.588789 1.527770 0.000000 6 C 1.504111 2.616227 3.132941 2.569278 1.540225 7 C 1.588570 2.116535 3.571708 4.152292 3.990949 8 C 2.125806 1.359587 2.655164 3.660062 4.056096 9 C 3.591081 2.696367 3.689047 4.868377 5.474958 10 C 4.227822 3.807910 5.038306 6.115221 6.462341 11 C 4.039036 4.101254 5.446864 6.197624 6.309071 12 C 2.978745 3.574571 5.014985 5.538991 5.312457 13 H 3.518106 2.148885 1.108734 2.155841 3.497903 14 H 3.244735 2.828719 2.152377 1.108596 2.146499 15 H 3.432313 3.901386 3.509744 2.140093 1.106112 16 H 2.137069 3.494693 4.082184 3.507929 2.179958 17 H 4.170097 3.030978 3.753156 5.139523 5.876179 18 H 4.382093 4.069252 5.349792 6.505190 6.721208 19 H 4.987607 5.163896 6.535748 7.277421 7.308423 20 H 3.342814 4.157973 5.502866 5.752512 5.400299 21 H 3.247298 2.155353 1.111526 2.202016 3.036758 22 H 3.949315 3.409818 2.173350 1.104964 2.161517 23 H 2.815281 3.196330 2.879805 2.173410 1.105072 24 H 2.178432 3.141413 3.650151 2.929951 2.185663 25 H 3.427174 4.174326 5.653581 6.223215 5.830299 26 H 4.314448 4.263902 5.451219 6.072869 6.321998 27 H 5.283899 4.738144 5.839534 6.957171 7.433698 28 H 4.169045 3.212420 3.949253 4.985353 5.773045 29 H 1.155443 2.213824 3.239353 3.586072 2.907569 30 H 2.034125 2.569652 4.016530 4.766809 4.476979 6 7 8 9 10 6 C 0.000000 7 C 2.852739 0.000000 8 C 3.424926 1.524317 0.000000 9 C 4.887372 2.624265 1.481743 0.000000 10 C 5.573423 2.821812 2.474711 1.536996 0.000000 11 C 5.158246 2.472278 2.836523 2.532172 1.534005 12 C 3.988095 1.501811 2.659933 3.140936 2.586667 13 H 4.017133 4.102666 2.895846 3.544727 5.033109 14 H 2.799790 4.222962 3.736810 4.833516 6.059576 15 H 2.171907 4.883535 5.029904 6.429832 7.404366 16 H 1.100837 3.364181 4.228717 5.684903 6.180829 17 H 5.507359 3.445034 2.155596 1.107516 2.204494 18 H 5.825667 3.049389 2.887095 2.193358 1.102473 19 H 6.073436 3.404811 3.907715 3.484552 2.173612 20 H 3.967155 2.175588 3.406183 3.988126 3.509576 21 H 3.769247 4.224205 3.321634 4.247618 5.567640 22 H 3.510902 5.227167 4.638231 5.751591 7.078922 23 H 2.171550 4.399334 4.472171 5.886464 6.847827 24 H 1.106113 3.076312 3.689895 5.042469 5.671022 25 H 4.471765 2.120251 3.360763 3.806065 3.019710 26 H 5.239612 2.903307 3.045992 2.702516 2.145477 27 H 6.593420 3.889856 3.406469 2.155731 1.106795 28 H 5.259225 3.273210 2.133710 1.116685 2.153440 29 H 2.101854 2.161265 2.809542 4.165202 4.637111 30 H 3.420117 1.204233 2.114322 3.000804 2.956136 11 12 13 14 15 11 C 0.000000 12 C 1.536592 0.000000 13 H 5.564546 5.420394 0.000000 14 H 5.992757 5.447472 2.352497 0.000000 15 H 7.123221 6.091636 4.279741 2.446976 0.000000 16 H 5.659335 4.302991 5.040067 3.825951 2.564808 17 H 3.504668 4.098244 3.511768 5.255577 6.882440 18 H 2.188298 2.849817 5.488363 6.619350 7.723772 19 H 1.105568 2.161438 6.660894 7.066440 8.100514 20 H 2.180595 1.100962 5.914325 5.517077 6.013913 21 H 6.153634 5.700553 1.771153 3.071971 3.967876 22 H 7.255246 6.633796 2.566395 1.774781 2.429790 23 H 6.827206 5.773701 3.910057 3.072577 1.771906 24 H 5.037229 3.945017 4.321695 2.723501 2.440301 25 H 2.183414 1.100926 6.169435 6.273839 6.637104 26 H 1.107992 2.170488 5.417643 5.677916 7.038810 27 H 2.156008 3.514862 5.663137 6.821716 8.355627 28 H 2.846522 3.663246 3.540962 4.723540 6.621907 29 H 4.565739 3.400519 4.211961 4.155899 3.876662 30 H 2.909536 1.951520 4.660244 5.066935 5.448405 16 17 18 19 20 16 H 0.000000 17 H 6.305762 0.000000 18 H 6.300408 2.496719 0.000000 19 H 6.458584 4.349698 2.558103 0.000000 20 H 4.198446 5.018978 3.898833 2.598731 0.000000 21 H 4.551843 4.058842 5.696183 7.208699 6.294489 22 H 4.325970 5.884403 7.448152 8.343565 6.856540 23 H 2.433477 6.144408 6.941618 7.800217 5.983741 24 H 1.761428 5.809028 6.094498 5.924800 3.665154 25 H 4.558845 4.610002 2.884472 2.403013 1.760429 26 H 5.863248 3.756626 3.078419 1.773623 2.402047 27 H 7.242898 2.576620 1.770880 2.436761 4.317743 28 H 6.159436 1.772472 3.074903 3.773350 4.296695 29 H 2.224816 4.575620 4.512507 5.399486 3.882934 30 H 3.682191 3.557391 2.725782 3.640302 2.834326 21 22 23 24 25 21 H 0.000000 22 H 2.439949 0.000000 23 H 2.919091 2.506725 0.000000 24 H 4.484596 3.882039 3.079579 0.000000 25 H 6.189454 7.298123 6.124534 4.594991 0.000000 26 H 6.294581 7.111473 6.990454 4.916422 3.067596 27 H 6.367164 7.879138 7.856574 6.616737 3.934954 28 H 4.661820 5.825801 6.340167 5.214197 4.505988 29 H 3.465146 4.481382 2.806545 3.018470 3.488789 30 H 4.385040 5.769547 4.602875 3.918287 1.916096 26 27 28 29 30 26 H 0.000000 27 H 2.477268 0.000000 28 H 2.567048 2.371677 0.000000 29 H 5.063308 5.732366 4.939967 0.000000 30 H 3.663795 4.057713 3.917505 1.910796 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 -0.796187 -0.831327 -0.508322 2 6 0 -0.696774 0.697183 -0.384331 3 6 0 -1.865902 1.584360 -0.157032 4 6 0 -2.963091 0.791220 0.571603 5 6 0 -3.201943 -0.623627 0.046971 6 6 0 -1.962277 -1.533796 0.131305 7 6 0 0.772458 -0.821054 -0.257720 8 6 0 0.633067 0.688828 -0.101613 9 6 0 1.816484 1.565043 0.063713 10 6 0 3.105245 0.764903 -0.183733 11 6 0 3.084279 -0.565168 0.580233 12 6 0 2.025522 -1.568747 0.097558 13 1 0 -1.590708 2.451131 0.477212 14 1 0 -2.673474 0.715605 1.639025 15 1 0 -4.020908 -1.067783 0.643212 16 1 0 -2.150461 -2.480789 -0.397500 17 1 0 1.758039 2.464196 -0.580258 18 1 0 3.275852 0.602252 -1.260712 19 1 0 4.078699 -1.045028 0.524168 20 1 0 1.852344 -2.342290 0.861598 21 1 0 -2.240634 2.013835 -1.111294 22 1 0 -3.911492 1.357397 0.541181 23 1 0 -3.557807 -0.588752 -0.998652 24 1 0 -1.759536 -1.809159 1.183235 25 1 0 2.374331 -2.099043 -0.801974 26 1 0 2.906800 -0.332806 1.648950 27 1 0 3.959538 1.364916 0.183911 28 1 0 1.856184 1.947085 1.112261 29 1 0 -0.875326 -1.129829 -1.621733 30 1 0 1.013268 -0.907856 -1.434432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0063458 0.6076967 0.4983085 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9825989776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000404 0.000105 -0.000100 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) = 0.669055452016E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001542603 0.009559158 0.024023238 2 6 -0.004637801 -0.019282211 -0.021969556 3 6 -0.004467073 0.001861868 0.011056109 4 6 -0.000922550 -0.001086623 -0.005005731 5 6 0.004497771 -0.000638906 0.002577618 6 6 -0.005350361 -0.010301203 -0.011475030 7 6 -0.003511452 0.055070172 0.047117076 8 6 0.003605248 0.003382154 0.000237295 9 6 0.007490677 0.000283242 -0.008269976 10 6 -0.003259545 0.000010185 -0.000293407 11 6 -0.002682643 -0.006108546 0.000773122 12 6 0.009656810 -0.018765762 -0.021931546 13 1 -0.002579591 0.000975478 0.001607639 14 1 0.000129965 -0.000517873 -0.001999519 15 1 0.002371255 -0.000511683 0.001679768 16 1 0.003395529 -0.001978425 0.001064089 17 1 0.000832150 -0.000907338 0.001692718 18 1 0.001530982 0.000543045 0.000337763 19 1 -0.000959101 -0.000267716 -0.000091698 20 1 0.000746094 -0.003041360 -0.001307501 21 1 0.000913014 -0.002800539 0.000718257 22 1 -0.000166223 0.000682263 -0.000563203 23 1 -0.000326482 0.001141629 0.000241395 24 1 -0.001607020 0.000199198 -0.000729834 25 1 -0.001193066 -0.003413859 0.004010760 26 1 0.001153634 -0.002258011 -0.000129257 27 1 -0.002019248 0.000859838 0.001882234 28 1 0.002224244 0.002845260 -0.000507629 29 1 -0.002518668 -0.003262069 -0.012701957 30 1 -0.000803946 -0.002271366 -0.012043238 ------------------------------------------------------------------- Cartesian Forces: Max 0.055070172 RMS 0.009927591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012841724 RMS 0.003126088 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.69D-02 DEPred=-2.69D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-01 DXNew= 1.4270D+00 2.5219D+00 Trust test= 1.00D+00 RLast= 8.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.00527 0.00579 0.00585 0.00643 Eigenvalues --- 0.00999 0.01154 0.01432 0.01940 0.02277 Eigenvalues --- 0.02456 0.02690 0.02973 0.03144 0.03734 Eigenvalues --- 0.04010 0.04047 0.04233 0.04305 0.04768 Eigenvalues --- 0.04773 0.05021 0.05091 0.05513 0.05557 Eigenvalues --- 0.05880 0.06005 0.06447 0.07268 0.07839 Eigenvalues --- 0.07888 0.08070 0.08459 0.08501 0.08662 Eigenvalues --- 0.08697 0.08777 0.08846 0.08978 0.09130 Eigenvalues --- 0.09466 0.10209 0.11203 0.12154 0.12254 Eigenvalues --- 0.12427 0.17155 0.17904 0.18284 0.18795 Eigenvalues --- 0.19289 0.22827 0.23090 0.27303 0.27503 Eigenvalues --- 0.27868 0.28088 0.28187 0.28314 0.30959 Eigenvalues --- 0.31382 0.31778 0.32431 0.32513 0.32557 Eigenvalues --- 0.32617 0.32698 0.32765 0.32790 0.32801 Eigenvalues --- 0.32869 0.32893 0.32911 0.32919 0.33087 Eigenvalues --- 0.33140 0.33153 0.33163 0.33546 0.35184 Eigenvalues --- 0.37254 0.40942 0.43359 0.65637 RFO step: Lambda=-4.22520929D-02 EMin= 4.89235704D-03 Quartic linear search produced a step of 1.57523. Iteration 1 RMS(Cart)= 0.13281765 RMS(Int)= 0.04889476 Iteration 2 RMS(Cart)= 0.07136644 RMS(Int)= 0.01722106 Iteration 3 RMS(Cart)= 0.01188269 RMS(Int)= 0.01523659 Iteration 4 RMS(Cart)= 0.00079516 RMS(Int)= 0.01523321 Iteration 5 RMS(Cart)= 0.00001986 RMS(Int)= 0.01523320 Iteration 6 RMS(Cart)= 0.00000189 RMS(Int)= 0.01523320 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.01523320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90404 -0.00162 0.04126 -0.01720 0.03189 2.93592 R2 2.84236 0.00543 -0.01977 0.02242 0.01307 2.85543 R3 3.00196 -0.01255 0.04546 -0.08859 0.00024 3.00220 R4 2.18347 -0.01284 -0.02364 -0.04513 -0.06877 2.11470 R5 2.80649 -0.00973 0.03261 -0.04425 -0.01139 2.79510 R6 2.56925 -0.00859 0.14245 -0.14061 -0.04220 2.52705 R7 2.90539 0.00479 -0.01508 0.02154 -0.00510 2.90029 R8 2.09520 0.00037 0.00061 0.00155 0.00216 2.09736 R9 2.10048 -0.00234 -0.00235 -0.00846 -0.01081 2.08967 R10 2.88707 0.00626 -0.02913 0.03176 -0.01261 2.87446 R11 2.09494 0.00156 0.00498 0.00461 0.00959 2.10453 R12 2.08808 0.00070 0.00283 0.00175 0.00458 2.09266 R13 2.91060 0.00178 -0.00126 0.00599 0.00640 2.91701 R14 2.09025 0.00143 0.00534 0.00386 0.00920 2.09944 R15 2.08828 0.00093 -0.00081 0.00338 0.00257 2.09086 R16 2.08028 0.00319 -0.00295 0.01256 0.00961 2.08989 R17 2.09025 0.00026 -0.00650 0.00155 -0.00495 2.08530 R18 2.88054 -0.00377 0.02493 -0.02650 0.01709 2.89763 R19 2.83801 0.00954 -0.08597 0.05116 -0.02198 2.81603 R20 2.27567 -0.01123 -0.00654 -0.04540 -0.05194 2.22373 R21 2.80009 -0.00709 0.02936 -0.03629 -0.00604 2.79405 R22 2.90450 0.00793 -0.01027 0.03244 0.00154 2.90604 R23 2.09290 -0.00122 -0.00393 -0.00394 -0.00787 2.08503 R24 2.11023 -0.00121 0.00626 -0.00595 0.00031 2.11054 R25 2.89885 0.00774 -0.01639 0.03153 0.00900 2.90785 R26 2.08337 0.00049 -0.00409 0.00221 -0.00188 2.08149 R27 2.09154 0.00122 0.00638 0.00273 0.00911 2.10065 R28 2.90374 0.00366 0.00634 0.01598 0.01727 2.92101 R29 2.08922 0.00063 0.00347 0.00101 0.00448 2.09370 R30 2.09380 0.00114 0.00293 0.00326 0.00619 2.09999 R31 2.08052 0.00319 -0.00840 0.01309 0.00469 2.08520 R32 2.08045 0.00363 -0.00946 0.01505 0.00559 2.08604 A1 2.07187 -0.00002 -0.09788 -0.00687 -0.15918 1.91270 A2 1.48766 -0.00090 0.01169 -0.02031 -0.02527 1.46239 A3 1.91680 0.00101 0.08217 0.00902 0.08755 2.00434 A4 2.34827 -0.00490 -0.14962 -0.02845 -0.20629 2.14198 A5 1.80907 0.00298 0.11591 0.02872 0.17211 1.98118 A6 1.79396 0.00216 0.09064 0.01889 0.11124 1.90521 A7 2.15987 0.00176 0.01853 -0.00082 0.02435 2.18423 A8 1.64480 0.00030 -0.01472 0.01750 0.02346 1.66826 A9 2.40661 -0.00189 0.01446 -0.01376 -0.03052 2.37609 A10 1.90303 0.00052 -0.01836 0.01030 -0.01851 1.88452 A11 1.93817 -0.00138 -0.00710 -0.01631 -0.01876 1.91941 A12 1.94423 -0.00082 0.02931 -0.01296 0.01661 1.96084 A13 1.88527 0.00019 -0.02549 0.01415 -0.01887 1.86641 A14 1.94508 0.00134 0.01849 0.00381 0.03462 1.97970 A15 1.84702 0.00014 0.00291 0.00119 0.00329 1.85031 A16 2.01149 -0.00038 -0.00065 -0.00762 -0.01363 1.99786 A17 1.88081 -0.00047 -0.01746 0.00232 -0.01616 1.86465 A18 1.91255 0.00040 0.01908 -0.00084 0.02242 1.93497 A19 1.88422 0.00050 0.00338 0.00674 0.00904 1.89326 A20 1.90803 0.00035 -0.00045 0.00406 0.00743 1.91546 A21 1.86052 -0.00043 -0.00480 -0.00447 -0.00986 1.85066 A22 1.98517 -0.00217 0.00532 -0.01104 -0.00850 1.97667 A23 1.87813 0.00148 -0.02017 0.02007 -0.00203 1.87610 A24 1.92415 0.00082 0.01679 -0.00242 0.01798 1.94212 A25 1.90616 0.00059 0.01005 0.00087 0.01448 1.92064 A26 1.90672 0.00003 -0.00966 -0.00300 -0.01452 1.89220 A27 1.85906 -0.00064 -0.00295 -0.00372 -0.00694 1.85212 A28 1.90150 -0.00179 0.01940 -0.00228 0.02917 1.93068 A29 1.90712 0.00135 -0.02550 0.01331 -0.01815 1.88897 A30 1.95907 0.00018 0.02168 -0.00879 0.01100 1.97007 A31 1.92246 -0.00078 -0.02561 -0.00580 -0.03975 1.88271 A32 1.92485 0.00150 0.00115 0.00675 0.00756 1.93241 A33 1.84836 -0.00042 0.00736 -0.00315 0.00652 1.85488 A34 1.50301 0.00215 0.02576 0.00060 0.01259 1.51560 A35 2.60217 -0.00854 -0.03951 -0.05233 -0.14095 2.46122 A36 1.61366 0.00061 0.08677 0.03021 0.13012 1.74377 A37 2.14745 0.00451 -0.03294 0.02077 -0.10153 2.04591 A38 1.76171 -0.00058 0.01191 0.00859 0.02029 1.78200 A39 1.59923 0.00437 0.12785 0.05051 0.21271 1.81194 A40 1.64510 -0.00153 -0.01874 0.00081 -0.00985 1.63525 A41 2.49936 0.00255 0.02498 0.01033 -0.00410 2.49526 A42 2.12249 -0.00072 0.01494 -0.00767 0.02805 2.15054 A43 1.92183 0.00094 -0.03712 0.00318 -0.02912 1.89271 A44 1.95311 -0.00165 0.01880 -0.01337 0.00202 1.95513 A45 1.91290 -0.00069 0.01471 -0.01029 0.00432 1.91722 A46 1.95334 0.00132 0.01434 0.00518 0.02791 1.98125 A47 1.87493 0.00002 -0.00721 0.01511 -0.00360 1.87133 A48 1.84429 0.00003 -0.00236 0.00087 -0.00078 1.84351 A49 1.93879 -0.00005 -0.02972 0.00790 -0.04788 1.89091 A50 1.94317 -0.00033 0.01307 -0.01027 0.01254 1.95572 A51 1.88757 0.00044 0.00550 0.00725 0.01851 1.90608 A52 1.93981 0.00037 0.02162 -0.00845 0.02297 1.96279 A53 1.89143 -0.00011 -0.00667 0.00771 0.00691 1.89834 A54 1.85983 -0.00032 -0.00345 -0.00363 -0.01131 1.84852 A55 2.00344 -0.00262 0.01002 -0.01603 -0.01284 1.99060 A56 1.91643 0.00173 -0.00242 0.01525 0.01239 1.92882 A57 1.87625 0.00084 -0.00310 0.00462 0.00582 1.88206 A58 1.89689 0.00072 0.01007 0.00514 0.01629 1.91318 A59 1.90666 0.00015 -0.01116 -0.00445 -0.01257 1.89409 A60 1.85878 -0.00074 -0.00471 -0.00397 -0.00965 1.84913 A61 1.90081 -0.00365 0.01508 -0.01506 0.03251 1.93332 A62 1.96354 0.00253 0.00542 0.01448 0.00730 1.97085 A63 1.88691 0.00208 -0.01443 0.02098 -0.00007 1.88684 A64 1.92760 0.00008 -0.01792 -0.00826 -0.02710 1.90049 A65 1.93152 0.00023 0.00241 -0.00209 -0.01907 1.91245 A66 1.85295 -0.00111 0.00910 -0.00911 0.00491 1.85787 D1 -0.42856 -0.00643 -0.26107 -0.07252 -0.31408 -0.74264 D2 2.37745 -0.00665 -0.22047 -0.06884 -0.28013 2.09732 D3 -2.85797 0.00036 -0.00654 -0.01847 -0.02412 -2.88209 D4 -0.05195 0.00014 0.03405 -0.01479 0.00983 -0.04213 D5 1.64690 -0.00161 -0.10345 -0.03134 -0.13540 1.51150 D6 -1.83027 -0.00183 -0.06286 -0.02766 -0.10145 -1.93172 D7 0.59440 0.00483 0.19517 0.04956 0.21664 0.81104 D8 2.69554 0.00361 0.16035 0.04914 0.17462 2.87016 D9 -1.54266 0.00406 0.16648 0.04845 0.17757 -1.36508 D10 2.58353 -0.00185 -0.13184 -0.02446 -0.10937 2.47415 D11 -1.59852 -0.00307 -0.16666 -0.02488 -0.15140 -1.74992 D12 0.44647 -0.00262 -0.16053 -0.02557 -0.14844 0.29803 D13 -1.53612 0.00116 0.05259 0.01920 0.08041 -1.45571 D14 0.56503 -0.00006 0.01777 0.01878 0.03838 0.60341 D15 2.61001 0.00039 0.02390 0.01809 0.04134 2.65135 D16 0.04632 -0.00023 -0.02731 0.01101 -0.00970 0.03662 D17 2.87196 -0.00709 -0.43688 -0.13255 -0.54375 2.32822 D18 -1.71305 0.00033 -0.03282 0.00422 -0.02604 -1.73909 D19 -2.16093 0.00391 0.24919 0.06292 0.28944 -1.87149 D20 0.66472 -0.00295 -0.16039 -0.08064 -0.24462 0.42011 D21 2.36289 0.00446 0.24368 0.05613 0.27310 2.63599 D22 1.95348 0.00059 0.05603 0.01579 0.07589 2.02936 D23 -1.50406 -0.00627 -0.35355 -0.12776 -0.45816 -1.96222 D24 0.19411 0.00115 0.05052 0.00901 0.05955 0.25366 D25 0.46582 0.00381 0.15493 0.05070 0.22135 0.68717 D26 2.54113 0.00354 0.10693 0.06472 0.17666 2.71780 D27 -1.68802 0.00230 0.12465 0.04740 0.17911 -1.50891 D28 -2.16397 0.00297 0.09949 0.03548 0.15040 -2.01357 D29 -0.08865 0.00270 0.05149 0.04950 0.10571 0.01706 D30 1.96538 0.00146 0.06921 0.03218 0.10815 2.07353 D31 0.05411 -0.00031 -0.03501 0.01421 -0.01063 0.04348 D32 2.98069 0.00122 0.08083 0.03518 0.12735 3.10804 D33 2.77508 0.00087 0.01545 0.02550 0.05181 2.82689 D34 -0.58153 0.00241 0.13129 0.04647 0.18979 -0.39174 D35 -0.75643 -0.00029 -0.00379 -0.00614 -0.00604 -0.76247 D36 1.34843 -0.00024 -0.01285 -0.00074 -0.01480 1.33364 D37 -2.91686 -0.00080 -0.01792 -0.00521 -0.02382 -2.94068 D38 -2.86446 0.00096 0.03173 -0.00087 0.03712 -2.82734 D39 -0.75960 0.00100 0.02267 0.00453 0.02837 -0.73123 D40 1.25830 0.00045 0.01759 0.00006 0.01934 1.27764 D41 1.39691 -0.00006 0.03294 -0.01281 0.02555 1.42245 D42 -2.78142 -0.00002 0.02388 -0.00742 0.01679 -2.76463 D43 -0.76352 -0.00057 0.01881 -0.01188 0.00777 -0.75575 D44 1.04528 -0.00153 -0.02904 -0.02278 -0.05835 0.98694 D45 -3.12397 -0.00112 -0.02715 -0.01455 -0.04690 3.11231 D46 -1.10318 -0.00062 -0.03296 -0.00896 -0.04676 -1.14993 D47 -1.05772 -0.00104 -0.00865 -0.02575 -0.03545 -1.09317 D48 1.05622 -0.00064 -0.00676 -0.01752 -0.02400 1.03221 D49 3.07701 -0.00013 -0.01257 -0.01193 -0.02386 3.05315 D50 -3.07510 -0.00099 -0.00457 -0.02626 -0.03267 -3.10777 D51 -0.96117 -0.00059 -0.00268 -0.01803 -0.02123 -0.98239 D52 1.05963 -0.00008 -0.00849 -0.01244 -0.02108 1.03855 D53 -0.89962 -0.00056 -0.08874 -0.00522 -0.10151 -1.00114 D54 -2.99129 -0.00063 -0.05399 -0.01661 -0.07278 -3.06407 D55 1.25791 -0.00055 -0.04831 -0.01332 -0.06165 1.19626 D56 -2.99782 -0.00143 -0.07368 -0.02417 -0.10356 -3.10137 D57 1.19370 -0.00150 -0.03893 -0.03555 -0.07483 1.11888 D58 -0.84028 -0.00142 -0.03324 -0.03227 -0.06369 -0.90397 D59 1.25833 -0.00101 -0.07041 -0.01852 -0.09509 1.16324 D60 -0.83334 -0.00108 -0.03566 -0.02991 -0.06635 -0.89969 D61 -2.86732 -0.00100 -0.02997 -0.02663 -0.05522 -2.92254 D62 -0.05232 0.00012 0.03397 -0.01491 0.00993 -0.04238 D63 -3.04328 -0.00153 -0.05105 -0.03229 -0.08527 -3.12855 D64 -3.00236 0.00753 0.28330 0.08983 0.37873 -2.62363 D65 0.28987 0.00588 0.19827 0.07244 0.28353 0.57340 D66 1.54910 0.00119 0.12651 0.01550 0.14451 1.69361 D67 -1.44186 -0.00046 0.04149 -0.00189 0.04931 -1.39255 D68 -2.78956 0.00554 0.29863 0.11873 0.37673 -2.41282 D69 -0.64651 0.00475 0.29017 0.10722 0.37056 -0.27595 D70 1.39395 0.00615 0.29540 0.11763 0.38082 1.77477 D71 -0.02675 -0.00404 -0.19183 -0.06145 -0.24837 -0.27512 D72 2.11630 -0.00483 -0.20029 -0.07296 -0.25454 1.86176 D73 -2.12643 -0.00343 -0.19507 -0.06255 -0.24428 -2.37071 D74 1.79150 -0.00091 -0.09502 -0.01281 -0.11760 1.67391 D75 -2.34863 -0.00170 -0.10348 -0.02431 -0.12377 -2.47240 D76 -0.30817 -0.00030 -0.09825 -0.01391 -0.11351 -0.42168 D77 -2.72571 -0.00452 -0.19261 -0.06076 -0.27103 -2.99674 D78 -0.54144 -0.00330 -0.18776 -0.06141 -0.25514 -0.79659 D79 1.49860 -0.00469 -0.17048 -0.07490 -0.25213 1.24646 D80 0.16337 -0.00262 -0.05898 -0.03475 -0.11044 0.05293 D81 2.34763 -0.00140 -0.05413 -0.03540 -0.09456 2.25308 D82 -1.89551 -0.00279 -0.03686 -0.04889 -0.09155 -1.98706 D83 -0.82925 -0.00089 -0.03793 -0.00388 -0.04186 -0.87111 D84 1.34273 -0.00069 -0.02193 -0.01660 -0.03829 1.30444 D85 -2.90282 -0.00100 -0.01554 -0.02242 -0.03341 -2.93623 D86 -3.01338 -0.00042 -0.04527 0.00737 -0.04258 -3.05596 D87 -0.84140 -0.00022 -0.02927 -0.00535 -0.03902 -0.88041 D88 1.19623 -0.00053 -0.02288 -0.01118 -0.03413 1.16210 D89 1.25293 -0.00118 -0.04591 -0.00548 -0.05477 1.19816 D90 -2.85828 -0.00098 -0.02991 -0.01820 -0.05121 -2.90948 D91 -0.82065 -0.00129 -0.02352 -0.02403 -0.04632 -0.86697 D92 1.16035 0.00000 0.04596 -0.00663 0.04382 1.20417 D93 -2.98001 0.00041 0.06452 0.00043 0.06563 -2.91438 D94 -0.96466 0.00090 0.05596 0.00620 0.06394 -0.90071 D95 -1.01353 0.00020 0.03469 0.00711 0.04636 -0.96716 D96 1.12929 0.00060 0.05325 0.01417 0.06817 1.19747 D97 -3.13854 0.00109 0.04469 0.01995 0.06649 -3.07205 D98 -3.05158 0.00044 0.03060 0.01168 0.04261 -3.00897 D99 -0.90876 0.00085 0.04917 0.01874 0.06442 -0.84434 D100 1.10659 0.00134 0.04060 0.02451 0.06273 1.16932 D101 -0.66860 0.00209 0.06935 0.03792 0.10426 -0.56434 D102 -2.83309 0.00134 0.06407 0.03544 0.09141 -2.74168 D103 1.40334 0.00252 0.06242 0.05305 0.11255 1.51589 D104 -2.82189 0.00111 0.05779 0.02532 0.08453 -2.73735 D105 1.29680 0.00037 0.05252 0.02285 0.07168 1.36849 D106 -0.74995 0.00154 0.05086 0.04045 0.09283 -0.65713 D107 1.43979 0.00151 0.06388 0.02964 0.09403 1.53382 D108 -0.72471 0.00076 0.05861 0.02717 0.08119 -0.64352 D109 -2.77147 0.00194 0.05695 0.04478 0.10233 -2.66914 Item Value Threshold Converged? Maximum Force 0.012842 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.864770 0.001800 NO RMS Displacement 0.199787 0.001200 NO Predicted change in Energy=-3.287851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935899 1.282044 0.189375 2 6 0 0.062828 2.010414 -0.869383 3 6 0 0.584731 2.793437 -2.010539 4 6 0 1.806737 2.054378 -2.572676 5 6 0 2.764064 1.525019 -1.515773 6 6 0 2.086959 0.583826 -0.496740 7 6 0 -0.423820 0.544109 0.550729 8 6 0 -1.061935 1.342189 -0.592545 9 6 0 -2.491330 1.235790 -0.955334 10 6 0 -3.175967 0.282902 0.038715 11 6 0 -2.338753 -1.004948 0.129895 12 6 0 -0.967328 -0.817454 0.817882 13 1 0 -0.171659 2.831336 -2.821875 14 1 0 1.419474 1.192183 -3.161669 15 1 0 3.581668 0.989475 -2.043966 16 1 0 2.837553 0.318265 0.270821 17 1 0 -2.975911 2.224780 -1.022139 18 1 0 -3.332291 0.753686 1.022167 19 1 0 -2.908260 -1.802470 0.646760 20 1 0 -0.289210 -1.623149 0.488345 21 1 0 0.793441 3.844786 -1.738663 22 1 0 2.357745 2.692480 -3.290677 23 1 0 3.246625 2.351780 -0.960978 24 1 0 1.788623 -0.363181 -0.978270 25 1 0 -1.082409 -0.932802 1.909676 26 1 0 -2.167421 -1.373446 -0.904402 27 1 0 -4.188706 0.025017 -0.340155 28 1 0 -2.592046 0.782232 -1.970956 29 1 0 1.251021 1.916380 1.055744 30 1 0 -0.746795 1.166073 1.496023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553623 0.000000 3 C 2.692071 1.479102 0.000000 4 C 2.997296 2.438105 1.534766 0.000000 5 C 2.511723 2.819593 2.569664 1.521099 0.000000 6 C 1.511027 2.504221 3.070938 2.559405 1.543614 7 C 1.588698 2.098475 3.554820 4.124555 3.923674 8 C 2.146242 1.337257 2.613108 3.557726 3.940057 9 C 3.613640 2.670422 3.605810 4.664682 5.293101 10 C 4.234198 3.781368 4.964381 5.897867 6.264445 11 C 3.994648 3.982280 5.249375 5.817942 5.928549 12 C 2.902618 3.450352 4.842250 5.238200 4.985621 13 H 3.562950 2.130990 1.109877 2.140050 3.468550 14 H 3.386948 2.786497 2.141474 1.113672 2.151204 15 H 3.474694 3.847622 3.498147 2.136337 1.110978 16 H 2.133493 3.444202 4.050467 3.487426 2.157214 17 H 4.202234 3.050118 3.738779 5.030598 5.803503 18 H 4.380657 4.084625 5.357326 6.405022 6.648432 19 H 4.949848 5.065979 6.354887 6.889938 6.922716 20 H 3.167084 3.894886 5.149216 5.223701 4.821819 21 H 3.210182 2.157397 1.105808 2.219889 3.051943 22 H 4.015188 3.405072 2.189184 1.107388 2.162948 23 H 2.794119 3.203355 2.895224 2.181582 1.106434 24 H 2.190274 2.936694 3.532587 2.896040 2.192190 25 H 3.455220 4.206811 5.659708 6.112437 5.707008 26 H 4.228306 4.052869 5.114762 5.507000 5.752775 27 H 5.303027 4.722015 5.765417 6.711765 7.209237 28 H 4.166922 3.125740 3.760110 4.618410 5.426495 29 H 1.119053 2.264235 3.258108 3.673323 3.009180 30 H 2.133597 2.638854 4.088674 4.885072 4.639600 6 7 8 9 10 6 C 0.000000 7 C 2.720805 0.000000 8 C 3.240344 1.533362 0.000000 9 C 4.647160 2.649764 1.478549 0.000000 10 C 5.298648 2.811531 2.447389 1.537810 0.000000 11 C 4.743817 2.498729 2.767894 2.494375 1.538765 12 C 3.608392 1.490177 2.581146 3.111702 2.587658 13 H 3.944478 4.082823 2.824900 3.377960 4.868610 14 H 2.813802 4.195191 3.574953 4.490457 5.673388 15 H 2.189203 4.793196 4.877917 6.174714 7.106507 16 H 1.105922 3.281144 4.123084 5.544574 6.018102 17 H 5.348030 3.436821 2.151005 1.103350 2.221784 18 H 5.630649 2.953876 2.847481 2.202305 1.101477 19 H 5.652807 3.418787 3.851452 3.459995 2.188644 20 H 3.389294 2.172330 3.249409 3.886783 3.488347 21 H 3.721481 4.197321 3.319487 4.267339 5.621592 22 H 3.510815 5.206630 4.560418 5.575778 6.892959 23 H 2.164718 4.361777 4.440575 5.845477 6.821242 24 H 1.103494 2.838294 3.344062 4.568942 5.108702 25 H 4.258626 2.112284 3.381880 3.859551 3.059643 26 H 4.700729 2.972300 2.948564 2.629758 2.156415 27 H 6.302441 3.903524 3.402255 2.173822 1.111614 28 H 4.909762 3.334187 2.134200 1.116847 2.151528 29 H 2.210136 2.223344 2.897640 4.302654 4.827093 30 H 3.512873 1.176747 2.119539 3.009554 2.967258 11 12 13 14 15 11 C 0.000000 12 C 1.545731 0.000000 13 H 5.303424 5.214843 0.000000 14 H 5.457659 5.056906 2.309542 0.000000 15 H 6.614739 5.669968 4.252653 2.442424 0.000000 16 H 5.344613 4.008273 4.993560 3.815320 2.522393 17 H 3.487735 4.083537 3.386855 4.996324 6.750700 18 H 2.208181 2.846623 5.392854 6.346340 7.567007 19 H 1.107940 2.183290 6.402544 6.496258 7.560035 20 H 2.170550 1.103442 5.551019 4.916126 5.312447 21 H 6.068118 5.601135 1.769702 3.074600 4.002527 22 H 6.886826 6.344762 2.576226 1.774228 2.439775 23 H 6.607123 5.564692 3.921425 3.086453 1.772285 24 H 4.321472 3.320812 4.176903 2.706041 2.486040 25 H 2.179731 1.103885 6.114391 6.040987 6.409372 26 H 1.111267 2.171545 5.033881 4.954142 6.319337 27 H 2.168894 3.525348 5.492816 6.385523 8.013230 28 H 2.769791 3.602266 3.283468 4.204539 6.177623 29 H 4.719940 3.528669 4.230496 4.282454 3.987389 30 H 3.018935 2.107817 4.663489 5.136877 5.594488 16 17 18 19 20 16 H 0.000000 17 H 6.253231 0.000000 18 H 6.230657 2.543680 0.000000 19 H 6.136222 4.359879 2.618142 0.000000 20 H 3.686875 4.930161 3.898032 2.629958 0.000000 21 H 4.544531 4.164833 5.847969 7.161308 6.002500 22 H 4.307130 5.814885 7.398382 7.964847 6.317597 23 H 2.412437 6.224132 7.054708 7.597712 5.513867 24 H 1.767725 5.422199 5.610071 5.174262 2.838286 25 H 4.429121 4.706508 2.948540 2.384326 1.768028 26 H 5.412282 3.689817 3.097302 1.771724 2.351547 27 H 7.058867 2.602870 1.766444 2.439929 4.313808 28 H 5.892484 1.768771 3.083433 3.692305 4.139695 29 H 2.384776 4.720134 4.728609 5.594349 3.901604 30 H 3.881681 3.525757 2.660713 3.769009 3.000760 21 22 23 24 25 21 H 0.000000 22 H 2.486686 0.000000 23 H 2.975227 2.516680 0.000000 24 H 4.390395 3.874040 3.081734 0.000000 25 H 6.297185 7.212558 6.145704 4.111876 0.000000 26 H 6.057445 6.534767 6.572093 4.083671 3.048024 27 H 6.431815 7.660089 7.815587 6.023815 3.953257 28 H 4.571074 5.467279 6.129733 4.635478 4.503293 29 H 3.425907 4.551763 2.870397 3.102036 3.780468 30 H 4.473368 5.905978 4.836337 3.858638 2.165415 26 27 28 29 30 26 H 0.000000 27 H 2.521838 0.000000 28 H 2.442292 2.404622 0.000000 29 H 5.133310 5.925911 5.021591 0.000000 30 H 3.772184 4.064519 3.946167 2.179008 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 -0.800588 -0.841384 -0.818534 2 6 0 -0.699023 0.681821 -0.529962 3 6 0 -1.841635 1.566985 -0.215849 4 6 0 -2.801602 0.794539 0.699190 5 6 0 -3.051919 -0.645420 0.277761 6 6 0 -1.758494 -1.479690 0.160334 7 6 0 0.771162 -0.814408 -0.588678 8 6 0 0.615516 0.680403 -0.284523 9 6 0 1.754111 1.561074 0.053306 10 6 0 3.049762 0.737759 -0.037802 11 6 0 2.855953 -0.560515 0.765143 12 6 0 1.849141 -1.548167 0.132562 13 1 0 -1.490454 2.450786 0.356335 14 1 0 -2.345723 0.790729 1.715273 15 1 0 -3.731415 -1.100191 1.029918 16 1 0 -2.033051 -2.478944 -0.225895 17 1 0 1.768451 2.474454 -0.565494 18 1 0 3.345958 0.546857 -1.081390 19 1 0 3.827777 -1.069114 0.921398 20 1 0 1.461279 -2.216442 0.920315 21 1 0 -2.327061 1.965878 -1.125826 22 1 0 -3.766686 1.328368 0.798925 23 1 0 -3.587781 -0.693406 -0.689061 24 1 0 -1.309037 -1.645136 1.154474 25 1 0 2.371377 -2.193180 -0.595305 26 1 0 2.490187 -0.283355 1.777226 27 1 0 3.883748 1.316950 0.414626 28 1 0 1.660285 1.914173 1.108704 29 1 0 -1.011272 -1.104680 -1.885571 30 1 0 1.139117 -0.801726 -1.706346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8992134 0.6524730 0.5419673 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 415.7786695816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003933 0.000115 0.000330 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313227098997E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0007 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 -0.015291289 -0.003673412 -0.008818335 2 6 0.010746028 0.001547507 -0.010527439 3 6 -0.005207815 0.001308927 0.003607247 4 6 -0.001027069 -0.000317104 -0.008213815 5 6 0.005585469 -0.003854399 0.003866203 6 6 0.009376713 -0.001938313 0.005349078 7 6 -0.014543967 0.049263769 0.032005923 8 6 -0.006728850 -0.002821814 0.002576328 9 6 0.006064969 -0.001244019 -0.005304449 10 6 -0.005316152 -0.004194084 -0.004033438 11 6 -0.000924553 -0.004416246 0.001586131 12 6 0.005635682 -0.014538559 -0.006347683 13 1 -0.003006564 0.003514778 0.000787520 14 1 0.001816180 0.000198141 -0.000939355 15 1 0.000247172 -0.000705340 0.003502267 16 1 0.001885713 -0.004238740 0.000436074 17 1 -0.000735196 -0.000010584 0.002800447 18 1 0.002632680 -0.000217989 0.000347763 19 1 0.000942551 0.002109574 0.000077275 20 1 0.002045357 -0.000520947 -0.000480320 21 1 0.002775922 -0.001950433 0.001309431 22 1 -0.001438544 0.000910773 0.001103198 23 1 -0.000803030 0.001642234 -0.001266203 24 1 -0.003004951 0.001361631 -0.000335695 25 1 -0.000100009 -0.003797511 0.002542141 26 1 0.000033089 -0.001236401 0.001219566 27 1 0.001010121 0.001298667 0.001837307 28 1 0.001704990 0.003620971 -0.000557316 29 1 0.001123343 -0.004375042 -0.009152492 30 1 0.004502012 -0.012726037 -0.008977359 ------------------------------------------------------------------- Cartesian Forces: Max 0.049263769 RMS 0.007842904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015173543 RMS 0.002870213 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.56D-02 DEPred=-3.29D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.71D+00 DXNew= 2.4000D+00 5.1170D+00 Trust test= 1.08D+00 RLast= 1.71D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00522 0.00609 0.00626 0.00720 Eigenvalues --- 0.01025 0.01200 0.01598 0.02128 0.02396 Eigenvalues --- 0.02537 0.02822 0.03060 0.03636 0.03973 Eigenvalues --- 0.04061 0.04143 0.04347 0.04445 0.04801 Eigenvalues --- 0.04828 0.05035 0.05152 0.05477 0.05547 Eigenvalues --- 0.05854 0.06126 0.06253 0.07147 0.07681 Eigenvalues --- 0.08057 0.08095 0.08167 0.08414 0.08494 Eigenvalues --- 0.08572 0.08669 0.08752 0.08873 0.08977 Eigenvalues --- 0.09512 0.10131 0.10934 0.11927 0.12129 Eigenvalues --- 0.12334 0.14639 0.16089 0.17652 0.18392 Eigenvalues --- 0.19406 0.20762 0.21578 0.27271 0.27502 Eigenvalues --- 0.27556 0.28082 0.28146 0.28366 0.30903 Eigenvalues --- 0.31376 0.31721 0.32425 0.32512 0.32554 Eigenvalues --- 0.32617 0.32699 0.32764 0.32787 0.32806 Eigenvalues --- 0.32868 0.32892 0.32905 0.32922 0.32989 Eigenvalues --- 0.33139 0.33149 0.33163 0.33183 0.34843 Eigenvalues --- 0.37248 0.39656 0.42792 0.64251 RFO step: Lambda=-1.43007480D-02 EMin= 4.72994729D-03 Quartic linear search produced a step of 0.27138. Iteration 1 RMS(Cart)= 0.10751085 RMS(Int)= 0.00871741 Iteration 2 RMS(Cart)= 0.01019677 RMS(Int)= 0.00649620 Iteration 3 RMS(Cart)= 0.00017403 RMS(Int)= 0.00649560 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00649560 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00649560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93592 -0.00044 0.00865 -0.01526 -0.01256 2.92336 R2 2.85543 0.00515 0.00355 0.00830 0.01391 2.86934 R3 3.00220 -0.00553 0.00007 -0.02983 -0.01166 2.99054 R4 2.11470 -0.00925 -0.01866 -0.02855 -0.04721 2.06750 R5 2.79510 -0.00300 -0.00309 -0.00341 -0.00681 2.78828 R6 2.52705 0.00789 -0.01145 0.04151 0.01140 2.53845 R7 2.90029 0.00609 -0.00138 0.02150 0.01763 2.91792 R8 2.09736 0.00159 0.00059 0.00520 0.00578 2.10315 R9 2.08967 -0.00101 -0.00293 -0.00231 -0.00524 2.08443 R10 2.87446 0.00852 -0.00342 0.03028 0.02268 2.89714 R11 2.10453 -0.00029 0.00260 -0.00147 0.00113 2.10567 R12 2.09266 -0.00091 0.00124 -0.00320 -0.00196 2.09070 R13 2.91701 0.00027 0.00174 0.00006 0.00283 2.91984 R14 2.09944 -0.00114 0.00250 -0.00419 -0.00169 2.09775 R15 2.09086 0.00024 0.00070 0.00015 0.00085 2.09171 R16 2.08989 0.00260 0.00261 0.00673 0.00933 2.09922 R17 2.08530 -0.00021 -0.00134 -0.00164 -0.00298 2.08232 R18 2.89763 -0.00230 0.00464 -0.00869 0.01252 2.91016 R19 2.81603 0.01252 -0.00597 0.02794 0.02805 2.84407 R20 2.22373 -0.01517 -0.01410 -0.04749 -0.06159 2.16214 R21 2.79405 -0.00458 -0.00164 -0.00971 -0.01128 2.78278 R22 2.90604 0.00627 0.00042 0.01842 0.00868 2.91472 R23 2.08503 0.00014 -0.00214 0.00074 -0.00140 2.08363 R24 2.11054 -0.00112 0.00008 -0.00264 -0.00256 2.10798 R25 2.90785 0.00447 0.00244 0.00625 0.00573 2.91357 R26 2.08149 -0.00016 -0.00051 -0.00123 -0.00174 2.07975 R27 2.10065 -0.00185 0.00247 -0.00637 -0.00390 2.09674 R28 2.92101 0.00007 0.00469 -0.00041 0.00239 2.92340 R29 2.09370 -0.00197 0.00122 -0.00671 -0.00549 2.08821 R30 2.09999 -0.00072 0.00168 -0.00292 -0.00124 2.09875 R31 2.08520 0.00178 0.00127 0.00326 0.00453 2.08974 R32 2.08604 0.00292 0.00152 0.00671 0.00823 2.09427 A1 1.91270 0.00269 -0.04320 0.02119 -0.03309 1.87961 A2 1.46239 0.00200 -0.00686 0.02157 0.01806 1.48045 A3 2.00434 -0.00140 0.02376 0.00298 0.02299 2.02734 A4 2.14198 0.00120 -0.05598 0.00491 -0.05831 2.08367 A5 1.98118 -0.00250 0.04671 -0.03288 0.02101 2.00219 A6 1.90521 -0.00078 0.03019 -0.00053 0.02710 1.93231 A7 2.18423 0.00101 0.00661 -0.00443 0.00520 2.18943 A8 1.66826 -0.00294 0.00637 -0.02303 -0.01322 1.65505 A9 2.37609 0.00162 -0.00828 0.02282 0.00745 2.38354 A10 1.88452 0.00012 -0.00502 -0.00245 -0.01094 1.87358 A11 1.91941 -0.00031 -0.00509 0.00987 0.00668 1.92610 A12 1.96084 -0.00053 0.00451 -0.01129 -0.00715 1.95369 A13 1.86641 0.00186 -0.00512 0.03016 0.02306 1.88947 A14 1.97970 -0.00081 0.00940 -0.02206 -0.00913 1.97057 A15 1.85031 -0.00021 0.00089 -0.00104 -0.00037 1.84994 A16 1.99786 -0.00152 -0.00370 -0.00471 -0.01102 1.98684 A17 1.86465 0.00138 -0.00438 0.01666 0.01293 1.87759 A18 1.93497 -0.00054 0.00608 -0.01322 -0.00623 1.92874 A19 1.89326 -0.00004 0.00245 0.00487 0.00693 1.90019 A20 1.91546 0.00119 0.00202 -0.00129 0.00249 1.91795 A21 1.85066 -0.00039 -0.00268 -0.00108 -0.00408 1.84658 A22 1.97667 0.00056 -0.00231 0.00766 0.00465 1.98132 A23 1.87610 0.00213 -0.00055 0.01981 0.01952 1.89563 A24 1.94212 -0.00176 0.00488 -0.01776 -0.01270 1.92942 A25 1.92064 -0.00162 0.00393 -0.01110 -0.00695 1.91370 A26 1.89220 0.00062 -0.00394 0.00179 -0.00209 1.89011 A27 1.85212 -0.00001 -0.00188 -0.00110 -0.00303 1.84909 A28 1.93068 -0.00223 0.00792 -0.01390 -0.00363 1.92705 A29 1.88897 0.00219 -0.00493 0.02316 0.01775 1.90672 A30 1.97007 -0.00142 0.00299 -0.02344 -0.02151 1.94856 A31 1.88271 -0.00008 -0.01079 0.01346 0.00010 1.88282 A32 1.93241 0.00237 0.00205 0.00420 0.00689 1.93931 A33 1.85488 -0.00069 0.00177 -0.00051 0.00180 1.85668 A34 1.51560 0.00243 0.00342 0.00077 -0.01228 1.50332 A35 2.46122 -0.01121 -0.03825 -0.10348 -0.15787 2.30335 A36 1.74377 0.00532 0.03531 0.06134 0.10181 1.84559 A37 2.04591 0.00332 -0.02755 0.01212 -0.05734 1.98857 A38 1.78200 0.00235 0.00551 0.06610 0.07412 1.85612 A39 1.81194 0.00126 0.05773 0.01559 0.08941 1.90134 A40 1.63525 -0.00175 -0.00267 -0.00232 0.00322 1.63847 A41 2.49526 0.00374 -0.00111 0.01743 -0.00610 2.48916 A42 2.15054 -0.00194 0.00761 -0.01294 0.00501 2.15556 A43 1.89271 0.00031 -0.00790 -0.00445 -0.01064 1.88208 A44 1.95513 -0.00073 0.00055 0.00023 -0.00095 1.95418 A45 1.91722 -0.00053 0.00117 -0.00365 -0.00203 1.91519 A46 1.98125 0.00121 0.00757 -0.00888 0.00296 1.98421 A47 1.87133 -0.00035 -0.00098 0.01705 0.01058 1.88191 A48 1.84351 0.00003 -0.00021 0.00074 0.00087 1.84438 A49 1.89091 0.00220 -0.01299 0.02447 -0.00148 1.88943 A50 1.95572 -0.00092 0.00340 -0.01886 -0.01079 1.94492 A51 1.90608 -0.00037 0.00502 0.00791 0.01570 1.92179 A52 1.96279 -0.00140 0.00623 -0.02619 -0.01510 1.94769 A53 1.89834 -0.00015 0.00188 0.01150 0.01604 1.91438 A54 1.84852 0.00059 -0.00307 0.00213 -0.00293 1.84559 A55 1.99060 -0.00176 -0.00348 -0.00708 -0.01177 1.97883 A56 1.92882 0.00154 0.00336 0.00382 0.00649 1.93530 A57 1.88206 0.00005 0.00158 0.00279 0.00575 1.88781 A58 1.91318 -0.00028 0.00442 -0.00291 0.00137 1.91455 A59 1.89409 0.00083 -0.00341 0.00306 0.00062 1.89471 A60 1.84913 -0.00029 -0.00262 0.00100 -0.00183 1.84730 A61 1.93332 -0.00382 0.00882 -0.01111 0.01420 1.94752 A62 1.97085 0.00117 0.00198 -0.00533 -0.00947 1.96137 A63 1.88684 0.00188 -0.00002 0.01284 0.00940 1.89624 A64 1.90049 0.00209 -0.00735 0.00326 -0.00498 1.89551 A65 1.91245 0.00012 -0.00517 0.00688 -0.00793 1.90451 A66 1.85787 -0.00135 0.00133 -0.00584 -0.00203 1.85583 D1 -0.74264 -0.00034 -0.08524 -0.01451 -0.09473 -0.83737 D2 2.09732 -0.00095 -0.07602 -0.02241 -0.09537 2.00195 D3 -2.88209 -0.00259 -0.00655 -0.02944 -0.03617 -2.91825 D4 -0.04213 -0.00320 0.00267 -0.03734 -0.03681 -0.07893 D5 1.51150 -0.00258 -0.03675 -0.03871 -0.07618 1.43531 D6 -1.93172 -0.00320 -0.02753 -0.04661 -0.07683 -2.00855 D7 0.81104 -0.00082 0.05879 -0.00143 0.04845 0.85949 D8 2.87016 -0.00087 0.04739 0.02085 0.05722 2.92738 D9 -1.36508 -0.00115 0.04819 0.02136 0.05796 -1.30712 D10 2.47415 0.00403 -0.02968 0.04217 0.02716 2.50131 D11 -1.74992 0.00398 -0.04109 0.06445 0.03593 -1.71398 D12 0.29803 0.00370 -0.04028 0.06496 0.03667 0.33470 D13 -1.45571 0.00085 0.02182 0.00338 0.02856 -1.42714 D14 0.60341 0.00079 0.01042 0.02565 0.03734 0.64075 D15 2.65135 0.00051 0.01122 0.02616 0.03808 2.68943 D16 0.03662 0.00293 -0.00263 0.03325 0.03213 0.06875 D17 2.32822 0.00173 -0.14756 -0.04740 -0.18096 2.14725 D18 -1.73909 0.00025 -0.00707 -0.03276 -0.04056 -1.77965 D19 -1.87149 -0.00170 0.07855 -0.00646 0.06557 -1.80592 D20 0.42011 -0.00291 -0.06638 -0.08711 -0.14752 0.27258 D21 2.63599 -0.00438 0.07411 -0.07247 -0.00712 2.62886 D22 2.02936 0.00208 0.02059 0.04354 0.06465 2.09401 D23 -1.96222 0.00088 -0.12434 -0.03710 -0.14844 -2.11067 D24 0.25366 -0.00060 0.01616 -0.02246 -0.00805 0.24561 D25 0.68717 0.00035 0.06007 0.01083 0.07509 0.76226 D26 2.71780 0.00247 0.04794 0.05080 0.10004 2.81784 D27 -1.50891 0.00167 0.04861 0.04889 0.09944 -1.40947 D28 -2.01357 0.00221 0.04082 0.03507 0.08035 -1.93322 D29 0.01706 0.00434 0.02869 0.07504 0.10531 0.12236 D30 2.07353 0.00354 0.02935 0.07313 0.10470 2.17824 D31 0.04348 0.00327 -0.00288 0.03834 0.03749 0.08097 D32 3.10804 0.00391 0.03456 0.07633 0.11247 -3.06268 D33 2.82689 0.00216 0.01406 0.01878 0.03517 2.86205 D34 -0.39174 0.00280 0.05151 0.05677 0.11014 -0.28160 D35 -0.76247 0.00060 -0.00164 0.00067 0.00078 -0.76169 D36 1.33364 0.00058 -0.00402 0.01559 0.01173 1.34537 D37 -2.94068 0.00062 -0.00646 0.01692 0.01092 -2.92976 D38 -2.82734 -0.00009 0.01007 -0.02569 -0.01361 -2.84095 D39 -0.73123 -0.00011 0.00770 -0.01077 -0.00266 -0.73389 D40 1.27764 -0.00007 0.00525 -0.00945 -0.00348 1.27416 D41 1.42245 -0.00057 0.00693 -0.03133 -0.02268 1.39977 D42 -2.76463 -0.00059 0.00456 -0.01641 -0.01173 -2.77636 D43 -0.75575 -0.00055 0.00211 -0.01508 -0.01255 -0.76830 D44 0.98694 -0.00010 -0.01583 -0.00646 -0.02324 0.96369 D45 3.11231 -0.00029 -0.01273 -0.00170 -0.01510 3.09722 D46 -1.14993 0.00000 -0.01269 -0.00099 -0.01432 -1.16425 D47 -1.09317 -0.00085 -0.00962 -0.02806 -0.03749 -1.13066 D48 1.03221 -0.00104 -0.00651 -0.02330 -0.02934 1.00287 D49 3.05315 -0.00075 -0.00647 -0.02260 -0.02857 3.02458 D50 -3.10777 -0.00101 -0.00887 -0.02879 -0.03785 3.13756 D51 -0.98239 -0.00120 -0.00576 -0.02403 -0.02971 -1.01210 D52 1.03855 -0.00091 -0.00572 -0.02332 -0.02893 1.00962 D53 -1.00114 0.00150 -0.02755 0.01664 -0.01155 -1.01269 D54 -3.06407 0.00016 -0.01975 -0.01157 -0.03105 -3.09512 D55 1.19626 -0.00025 -0.01673 -0.02100 -0.03703 1.15923 D56 -3.10137 -0.00046 -0.02810 -0.00600 -0.03479 -3.13617 D57 1.11888 -0.00180 -0.02031 -0.03420 -0.05429 1.06459 D58 -0.90397 -0.00221 -0.01729 -0.04363 -0.06027 -0.96424 D59 1.16324 0.00007 -0.02580 0.00036 -0.02627 1.13698 D60 -0.89969 -0.00126 -0.01801 -0.02785 -0.04576 -0.94545 D61 -2.92254 -0.00167 -0.01499 -0.03728 -0.05174 -2.97428 D62 -0.04238 -0.00326 0.00270 -0.03766 -0.03667 -0.07905 D63 -3.12855 -0.00407 -0.02314 -0.06673 -0.09060 3.06404 D64 -2.62363 0.00717 0.10278 0.09093 0.19365 -2.42998 D65 0.57340 0.00636 0.07695 0.06186 0.13972 0.71312 D66 1.69361 0.00264 0.03922 0.02390 0.06489 1.75850 D67 -1.39255 0.00183 0.01338 -0.00516 0.01096 -1.38159 D68 -2.41282 0.00058 0.10224 0.07402 0.15393 -2.25890 D69 -0.27595 0.00131 0.10056 0.06620 0.15109 -0.12486 D70 1.77477 0.00154 0.10335 0.06416 0.14902 1.92379 D71 -0.27512 -0.00398 -0.06740 -0.04712 -0.10820 -0.38332 D72 1.86176 -0.00325 -0.06908 -0.05494 -0.11104 1.75071 D73 -2.37071 -0.00302 -0.06629 -0.05698 -0.11311 -2.48382 D74 1.67391 0.00127 -0.03191 0.04925 0.01183 1.68573 D75 -2.47240 0.00199 -0.03359 0.04143 0.00899 -2.46342 D76 -0.42168 0.00222 -0.03081 0.03939 0.00692 -0.41477 D77 -2.99674 -0.00537 -0.07355 -0.09373 -0.17553 3.11091 D78 -0.79659 -0.00410 -0.06924 -0.10834 -0.18022 -0.97680 D79 1.24646 -0.00484 -0.06843 -0.10961 -0.18101 1.06545 D80 0.05293 -0.00450 -0.02997 -0.04759 -0.08607 -0.03314 D81 2.25308 -0.00322 -0.02566 -0.06219 -0.09075 2.16232 D82 -1.98706 -0.00396 -0.02484 -0.06346 -0.09155 -2.07861 D83 -0.87111 0.00023 -0.01136 0.01782 0.00603 -0.86507 D84 1.30444 -0.00060 -0.01039 -0.01085 -0.02131 1.28313 D85 -2.93623 -0.00065 -0.00907 -0.01450 -0.02155 -2.95778 D86 -3.05596 0.00007 -0.01156 0.02729 0.01328 -3.04267 D87 -0.88041 -0.00075 -0.01059 -0.00138 -0.01406 -0.89447 D88 1.16210 -0.00080 -0.00926 -0.00503 -0.01430 1.14780 D89 1.19816 -0.00042 -0.01486 0.02047 0.00368 1.20184 D90 -2.90948 -0.00124 -0.01390 -0.00820 -0.02366 -2.93314 D91 -0.86697 -0.00129 -0.01257 -0.01184 -0.02390 -0.89087 D92 1.20417 0.00007 0.01189 -0.01605 -0.00182 1.20236 D93 -2.91438 -0.00041 0.01781 -0.02222 -0.00376 -2.91814 D94 -0.90071 0.00010 0.01735 -0.01740 0.00085 -0.89986 D95 -0.96716 0.00059 0.01258 0.00823 0.02299 -0.94417 D96 1.19747 0.00012 0.01850 0.00206 0.02105 1.21852 D97 -3.07205 0.00063 0.01804 0.00688 0.02566 -3.04639 D98 -3.00897 0.00079 0.01156 0.01378 0.02549 -2.98348 D99 -0.84434 0.00032 0.01748 0.00761 0.02355 -0.82079 D100 1.16932 0.00083 0.01702 0.01242 0.02816 1.19748 D101 -0.56434 0.00183 0.02829 0.03420 0.06132 -0.50302 D102 -2.74168 0.00149 0.02481 0.04622 0.06720 -2.67448 D103 1.51589 0.00186 0.03054 0.04756 0.07673 1.59261 D104 -2.73735 0.00131 0.02294 0.03668 0.06037 -2.67699 D105 1.36849 0.00096 0.01945 0.04870 0.06625 1.43474 D106 -0.65713 0.00134 0.02519 0.05003 0.07578 -0.58135 D107 1.53382 0.00134 0.02552 0.03536 0.06147 1.59529 D108 -0.64352 0.00100 0.02203 0.04738 0.06735 -0.57617 D109 -2.66914 0.00138 0.02777 0.04871 0.07688 -2.59226 Item Value Threshold Converged? Maximum Force 0.015174 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.503007 0.001800 NO RMS Displacement 0.111767 0.001200 NO Predicted change in Energy=-1.322601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902525 1.384530 0.254151 2 6 0 0.053470 2.090110 -0.829544 3 6 0 0.588595 2.829331 -1.988977 4 6 0 1.739662 1.987153 -2.580595 5 6 0 2.681467 1.396698 -1.524773 6 6 0 1.955414 0.551121 -0.454623 7 6 0 -0.463702 0.709830 0.681458 8 6 0 -1.080320 1.435509 -0.528805 9 6 0 -2.478407 1.259412 -0.956402 10 6 0 -3.131090 0.220697 -0.021481 11 6 0 -2.203854 -1.008622 0.056882 12 6 0 -0.878920 -0.731423 0.805817 13 1 0 -0.195846 2.945088 -2.769927 14 1 0 1.282486 1.153863 -3.162160 15 1 0 3.443692 0.774201 -2.038379 16 1 0 2.712823 0.212582 0.284116 17 1 0 -3.020373 2.218649 -0.999814 18 1 0 -3.327577 0.644021 0.975222 19 1 0 -2.723464 -1.864850 0.523764 20 1 0 -0.106963 -1.426233 0.426072 21 1 0 0.900424 3.851948 -1.717500 22 1 0 2.319253 2.582081 -3.311452 23 1 0 3.241863 2.201006 -1.010730 24 1 0 1.522443 -0.361001 -0.895975 25 1 0 -1.012124 -0.970395 1.879755 26 1 0 -1.963984 -1.327975 -0.979427 27 1 0 -4.121070 -0.082653 -0.420250 28 1 0 -2.506283 0.850274 -1.993782 29 1 0 1.286999 2.021601 1.056219 30 1 0 -0.813610 1.278580 1.610534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546976 0.000000 3 C 2.686564 1.475497 0.000000 4 C 3.016578 2.433109 1.544095 0.000000 5 C 2.515821 2.805446 2.578378 1.533100 0.000000 6 C 1.518390 2.475165 3.068008 2.574586 1.545113 7 C 1.582525 2.110869 3.568030 4.138521 3.902733 8 C 2.132438 1.343290 2.619183 3.530786 3.891593 9 C 3.593298 2.667687 3.596854 4.578178 5.192898 10 C 4.207199 3.780092 4.950966 5.778724 6.117898 11 C 3.926280 3.934896 5.168481 5.610907 5.670410 12 C 2.820485 3.391874 4.758513 5.071037 4.757825 13 H 3.575865 2.135001 1.112938 2.167874 3.496691 14 H 3.445107 2.797881 2.159869 1.114271 2.167291 15 H 3.476453 3.832297 3.518178 2.160780 1.110081 16 H 2.156743 3.440568 4.065301 3.507523 2.162219 17 H 4.202061 3.081238 3.791574 5.020995 5.784649 18 H 4.354544 4.096320 5.375729 6.334410 6.551725 19 H 4.876367 5.018417 6.270481 6.662917 6.636827 20 H 2.991490 3.737243 4.942276 4.909306 4.421547 21 H 3.158412 2.147061 1.103033 2.219620 3.039327 22 H 4.019300 3.396420 2.192087 1.106352 2.174524 23 H 2.781917 3.195461 2.896824 2.183304 1.106885 24 H 2.180359 2.858363 3.499277 2.898096 2.197323 25 H 3.442984 4.224037 5.653964 6.017819 5.553067 26 H 4.134764 3.971888 4.981771 5.222146 5.413082 27 H 5.276736 4.723898 5.755129 6.580226 7.048614 28 H 4.118082 3.073268 3.673549 4.434511 5.237489 29 H 1.094071 2.254415 3.226982 3.665038 2.999427 30 H 2.190004 2.713741 4.162630 4.958511 4.696771 6 7 8 9 10 6 C 0.000000 7 C 2.677310 0.000000 8 C 3.162803 1.539988 0.000000 9 C 4.517989 2.653990 1.472582 0.000000 10 C 5.115595 2.801487 2.436966 1.542401 0.000000 11 C 4.471459 2.524144 2.753023 2.499221 1.541796 12 C 3.356647 1.505019 2.552914 3.102773 2.581322 13 H 3.964799 4.120701 2.843193 3.367559 4.857151 14 H 2.854275 4.244966 3.549188 4.361287 5.496755 15 H 2.184724 4.761238 4.814854 6.039649 6.899420 16 H 1.110861 3.239668 4.067471 5.439082 5.851904 17 H 5.276016 3.411712 2.144520 1.102609 2.227376 18 H 5.473854 2.879654 2.817573 2.197947 1.100557 19 H 5.355937 3.429339 3.834083 3.465827 2.193845 20 H 2.989808 2.180654 3.169981 3.840270 3.472467 21 H 3.688268 4.181955 3.342981 4.326316 5.684679 22 H 3.524010 5.214737 4.540357 5.505747 6.790160 23 H 2.164792 4.338008 4.415824 5.797503 6.746463 24 H 1.101918 2.753134 3.183808 4.316965 4.770585 25 H 4.070702 2.135378 3.405024 3.894331 3.086003 26 H 4.378139 3.026885 2.936114 2.638130 2.162911 27 H 6.109543 3.901042 3.400406 2.187908 1.109549 28 H 4.729190 3.368793 2.126506 1.115494 2.162573 29 H 2.211726 2.219491 2.908608 4.337033 4.891236 30 H 3.530094 1.144157 2.161604 3.059588 3.025442 11 12 13 14 15 11 C 0.000000 12 C 1.546995 0.000000 13 H 5.258780 5.173902 0.000000 14 H 5.214705 4.896001 2.355377 0.000000 15 H 6.281986 5.389001 4.300483 2.465327 0.000000 16 H 5.071162 3.750191 5.025348 3.848207 2.498713 17 H 3.492648 4.068053 3.411593 4.931948 6.704415 18 H 2.199393 2.813621 5.397109 6.215348 7.412747 19 H 1.105033 2.183244 6.353955 6.224653 7.180737 20 H 2.169712 1.105841 5.415788 4.632805 4.850008 21 H 6.034080 5.526345 1.769691 3.084262 4.005459 22 H 6.685605 6.177339 2.598220 1.771152 2.480626 23 H 6.410720 5.373996 3.932719 3.092623 1.769906 24 H 3.900338 2.966454 4.170664 2.736419 2.506984 25 H 2.178198 1.108239 6.133258 5.932843 6.184633 26 H 1.110613 2.172633 4.958958 4.632862 5.897752 27 H 2.181924 3.526426 5.485944 6.184292 7.783198 28 H 2.784274 3.603863 3.213839 3.976436 5.950628 29 H 4.729374 3.511843 4.206072 4.306705 3.972892 30 H 3.094820 2.166091 4.727295 5.214191 5.629705 16 17 18 19 20 16 H 0.000000 17 H 6.208246 0.000000 18 H 6.095096 2.544523 0.000000 19 H 5.824635 4.368570 2.619770 0.000000 20 H 3.264515 4.879168 3.867799 2.654808 0.000000 21 H 4.531693 4.307597 5.951264 7.130050 5.785234 22 H 4.324064 5.829868 7.349717 7.740353 5.993513 23 H 2.431118 6.262271 7.037453 7.380445 5.141585 24 H 1.771615 5.225185 5.294728 4.722811 2.353188 25 H 4.221461 4.742888 2.964091 2.359543 1.772089 26 H 5.083541 3.700664 3.093349 1.767662 2.331011 27 H 6.876438 2.615993 1.762109 2.453709 4.316773 28 H 5.730143 1.767685 3.087402 3.709056 4.098160 29 H 2.429335 4.776981 4.816492 5.609975 3.771972 30 H 3.915542 3.545060 2.669516 3.835331 3.036168 21 22 23 24 25 21 H 0.000000 22 H 2.483207 0.000000 23 H 2.950842 2.507937 0.000000 24 H 4.337136 3.889880 3.087629 0.000000 25 H 6.312930 7.118061 6.042275 3.807896 0.000000 26 H 5.964997 6.250840 6.289318 3.619002 3.034605 27 H 6.509943 7.545702 7.731529 5.670364 3.967827 28 H 4.548850 5.293506 5.985987 4.347758 4.533391 29 H 3.345613 4.522857 2.850606 3.089221 3.862152 30 H 4.542681 5.978284 4.916172 3.798415 2.273715 26 27 28 29 30 26 H 0.000000 27 H 2.552749 0.000000 28 H 2.463284 2.440061 0.000000 29 H 5.092387 5.987909 5.006345 0.000000 30 H 3.850376 4.112947 4.004957 2.296062 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 -0.785249 -0.805089 -0.919860 2 6 0 -0.711589 0.705414 -0.594148 3 6 0 -1.859741 1.560894 -0.237789 4 6 0 -2.728693 0.771099 0.764896 5 6 0 -2.935461 -0.698929 0.381936 6 6 0 -1.614935 -1.470878 0.163584 7 6 0 0.790401 -0.766355 -0.777690 8 6 0 0.613288 0.708784 -0.372527 9 6 0 1.724371 1.570741 0.064534 10 6 0 3.008581 0.716533 0.076154 11 6 0 2.714833 -0.586750 0.845764 12 6 0 1.740620 -1.531746 0.103412 13 1 0 -1.508897 2.491276 0.262139 14 1 0 -2.223852 0.817491 1.757157 15 1 0 -3.528940 -1.192728 1.179574 16 1 0 -1.872251 -2.503542 -0.154862 17 1 0 1.804751 2.483070 -0.549422 18 1 0 3.365125 0.512418 -0.944846 19 1 0 3.650787 -1.125655 1.079583 20 1 0 1.213628 -2.153277 0.850983 21 1 0 -2.422059 1.888027 -1.128556 22 1 0 -3.708743 1.265765 0.902097 23 1 0 -3.541135 -0.778442 -0.541120 24 1 0 -1.051238 -1.567516 1.105460 25 1 0 2.323863 -2.231275 -0.528000 26 1 0 2.267489 -0.316776 1.825793 27 1 0 3.829952 1.269340 0.577006 28 1 0 1.539716 1.923895 1.106413 29 1 0 -1.075262 -1.064411 -1.942424 30 1 0 1.198508 -0.759973 -1.846570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8289488 0.6804609 0.5692992 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 417.8487636989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005087 0.000683 -0.002185 Ang= -0.64 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) = 0.176741765757E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0004 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 -0.012356623 -0.006769235 -0.010555204 2 6 0.000563314 -0.003119891 -0.006887097 3 6 -0.002343014 -0.002099193 0.000083203 4 6 -0.001050357 -0.001116183 -0.003362968 5 6 0.001107317 -0.002037777 0.001347220 6 6 0.011751678 0.000390703 0.006259541 7 6 -0.013975380 0.025664405 0.012703450 8 6 0.001059350 0.005083964 0.005379894 9 6 0.002227428 -0.002761848 -0.003525006 10 6 -0.002823488 -0.003909683 -0.004688534 11 6 -0.000097227 -0.000908165 0.000570354 12 6 0.003723597 -0.007372876 0.000204362 13 1 0.000236232 0.002080145 0.001587826 14 1 0.001737933 0.001156960 0.000966335 15 1 -0.001059927 0.000273973 0.001743679 16 1 -0.001351283 -0.002378578 -0.000853118 17 1 -0.001711102 -0.000099736 0.002789535 18 1 0.001608823 0.000497892 0.001219970 19 1 -0.000152560 0.001670097 0.000667808 20 1 0.001350927 0.001240166 0.000370142 21 1 0.002896233 -0.000527181 0.000965917 22 1 -0.000788395 0.000679114 0.001509002 23 1 -0.000698555 0.001347483 -0.001294187 24 1 -0.001578192 0.000550849 -0.001447875 25 1 0.000936959 -0.001845767 -0.000151916 26 1 -0.000299576 -0.000840315 0.000980660 27 1 0.001790213 0.000912639 0.000631308 28 1 0.000551891 0.002957070 -0.000401420 29 1 0.004533377 0.001397312 -0.001119040 30 1 0.004210410 -0.010116342 -0.005693840 ------------------------------------------------------------------- Cartesian Forces: Max 0.025664405 RMS 0.004773506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010939879 RMS 0.001660375 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.36D-02 DEPred=-1.32D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.12D-01 DXNew= 4.0363D+00 2.4369D+00 Trust test= 1.03D+00 RLast= 8.12D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00518 0.00609 0.00639 0.00853 Eigenvalues --- 0.01215 0.01355 0.01789 0.02087 0.02498 Eigenvalues --- 0.02569 0.02886 0.03093 0.03652 0.03880 Eigenvalues --- 0.03965 0.04189 0.04319 0.04398 0.04800 Eigenvalues --- 0.04818 0.05035 0.05156 0.05486 0.05507 Eigenvalues --- 0.05879 0.06102 0.06346 0.07001 0.07641 Eigenvalues --- 0.07847 0.08054 0.08259 0.08291 0.08462 Eigenvalues --- 0.08498 0.08551 0.08676 0.08824 0.08909 Eigenvalues --- 0.09232 0.09461 0.10375 0.11796 0.12088 Eigenvalues --- 0.12306 0.12990 0.15730 0.17603 0.18499 Eigenvalues --- 0.19284 0.20343 0.21209 0.27085 0.27577 Eigenvalues --- 0.27752 0.27941 0.28112 0.28410 0.30413 Eigenvalues --- 0.30911 0.31374 0.31744 0.32460 0.32533 Eigenvalues --- 0.32562 0.32633 0.32711 0.32770 0.32801 Eigenvalues --- 0.32841 0.32892 0.32900 0.32923 0.33015 Eigenvalues --- 0.33147 0.33152 0.33163 0.33234 0.34925 Eigenvalues --- 0.38191 0.39454 0.42174 0.64013 RFO step: Lambda=-5.54960942D-03 EMin= 4.64297889D-03 Quartic linear search produced a step of 0.61309. Iteration 1 RMS(Cart)= 0.06772708 RMS(Int)= 0.00446428 Iteration 2 RMS(Cart)= 0.00560579 RMS(Int)= 0.00329468 Iteration 3 RMS(Cart)= 0.00003824 RMS(Int)= 0.00329462 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00329462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92336 -0.00027 -0.00770 -0.01260 -0.02611 2.89725 R2 2.86934 0.00334 0.00853 0.00980 0.01862 2.88796 R3 2.99054 -0.00126 -0.00715 -0.00457 -0.00418 2.98636 R4 2.06750 0.00159 -0.02894 0.02110 -0.00784 2.05965 R5 2.78828 -0.00152 -0.00418 -0.00559 -0.00981 2.77847 R6 2.53845 0.00061 0.00699 0.00597 0.00499 2.54344 R7 2.91792 0.00062 0.01081 -0.00311 0.00731 2.92523 R8 2.10315 -0.00106 0.00355 -0.00740 -0.00385 2.09930 R9 2.08443 0.00057 -0.00321 0.00466 0.00144 2.08587 R10 2.89714 0.00116 0.01390 -0.00048 0.01229 2.90943 R11 2.10567 -0.00208 0.00069 -0.01022 -0.00953 2.09614 R12 2.09070 -0.00104 -0.00120 -0.00406 -0.00526 2.08545 R13 2.91984 -0.00141 0.00174 -0.00695 -0.00497 2.91487 R14 2.09775 -0.00169 -0.00104 -0.00714 -0.00818 2.08957 R15 2.09171 0.00002 0.00052 -0.00015 0.00037 2.09208 R16 2.09922 -0.00076 0.00572 -0.00713 -0.00141 2.09782 R17 2.08232 0.00074 -0.00183 0.00469 0.00286 2.08519 R18 2.91016 -0.00165 0.00768 -0.00537 0.01333 2.92348 R19 2.84407 0.00495 0.01720 0.01304 0.03370 2.87777 R20 2.16214 -0.01094 -0.03776 -0.02735 -0.06511 2.09703 R21 2.78278 -0.00041 -0.00691 0.00237 -0.00442 2.77836 R22 2.91472 0.00195 0.00532 0.00569 0.00554 2.92025 R23 2.08363 0.00064 -0.00086 0.00349 0.00263 2.08626 R24 2.10798 -0.00073 -0.00157 -0.00251 -0.00408 2.10390 R25 2.91357 0.00104 0.00351 0.00131 0.00273 2.91630 R26 2.07975 0.00101 -0.00107 0.00554 0.00447 2.08422 R27 2.09674 -0.00207 -0.00239 -0.00808 -0.01048 2.08627 R28 2.92340 0.00004 0.00146 0.00122 0.00171 2.92511 R29 2.08821 -0.00094 -0.00337 -0.00215 -0.00552 2.08269 R30 2.09875 -0.00074 -0.00076 -0.00292 -0.00368 2.09507 R31 2.08974 0.00004 0.00278 -0.00157 0.00121 2.09095 R32 2.09427 0.00014 0.00504 -0.00257 0.00248 2.09675 A1 1.87961 0.00291 -0.02029 0.04499 0.02351 1.90312 A2 1.48045 0.00028 0.01107 0.00833 0.02465 1.50510 A3 2.02734 -0.00070 0.01410 -0.01730 -0.00664 2.02069 A4 2.08367 0.00260 -0.03575 0.04447 0.00600 2.08966 A5 2.00219 -0.00378 0.01288 -0.06089 -0.04579 1.95640 A6 1.93231 0.00006 0.01662 0.00240 0.01723 1.94954 A7 2.18943 -0.00213 0.00319 -0.02229 -0.01759 2.17183 A8 1.65505 -0.00095 -0.00810 -0.00521 -0.01355 1.64150 A9 2.38354 0.00298 0.00457 0.03543 0.03847 2.42201 A10 1.87358 0.00166 -0.00671 0.01040 0.00276 1.87634 A11 1.92610 -0.00065 0.00410 0.01071 0.01462 1.94071 A12 1.95369 -0.00016 -0.00439 -0.00982 -0.01496 1.93873 A13 1.88947 0.00110 0.01414 0.02071 0.03434 1.92381 A14 1.97057 -0.00232 -0.00560 -0.03374 -0.03902 1.93155 A15 1.84994 0.00036 -0.00023 0.00330 0.00359 1.85353 A16 1.98684 -0.00074 -0.00676 -0.00222 -0.01042 1.97642 A17 1.87759 0.00096 0.00793 0.01513 0.02370 1.90129 A18 1.92874 -0.00051 -0.00382 -0.01518 -0.01907 1.90967 A19 1.90019 0.00017 0.00425 0.00409 0.00850 1.90869 A20 1.91795 0.00008 0.00153 -0.00919 -0.00751 1.91045 A21 1.84658 0.00014 -0.00250 0.00919 0.00669 1.85326 A22 1.98132 0.00127 0.00285 0.00129 0.00444 1.98576 A23 1.89563 0.00070 0.01197 0.00145 0.01379 1.90942 A24 1.92942 -0.00198 -0.00779 -0.01620 -0.02444 1.90498 A25 1.91370 -0.00109 -0.00426 -0.00560 -0.01029 1.90341 A26 1.89011 0.00066 -0.00128 0.01352 0.01233 1.90244 A27 1.84909 0.00037 -0.00186 0.00578 0.00409 1.85317 A28 1.92705 -0.00221 -0.00222 -0.01608 -0.01802 1.90903 A29 1.90672 0.00141 0.01088 0.01699 0.02827 1.93498 A30 1.94856 -0.00024 -0.01319 -0.00840 -0.02266 1.92589 A31 1.88282 0.00077 0.00006 0.02489 0.02397 1.90679 A32 1.93931 0.00096 0.00423 -0.01302 -0.00899 1.93031 A33 1.85668 -0.00057 0.00110 -0.00181 -0.00027 1.85641 A34 1.50332 0.00021 -0.00753 -0.00393 -0.02203 1.48129 A35 2.30335 -0.00548 -0.09679 -0.01954 -0.12275 2.18060 A36 1.84559 0.00341 0.06242 0.00657 0.07069 1.91627 A37 1.98857 0.00237 -0.03515 0.03076 -0.02555 1.96302 A38 1.85612 0.00156 0.04544 0.03680 0.08315 1.93927 A39 1.90134 -0.00060 0.05482 -0.02849 0.03332 1.93466 A40 1.63847 0.00023 0.00197 0.00365 0.01044 1.64891 A41 2.48916 0.00135 -0.00374 0.00726 -0.01060 2.47856 A42 2.15556 -0.00158 0.00307 -0.01083 -0.00308 2.15247 A43 1.88208 -0.00037 -0.00652 0.00200 -0.00360 1.87847 A44 1.95418 0.00062 -0.00058 0.00401 0.00232 1.95650 A45 1.91519 -0.00030 -0.00124 0.00015 -0.00093 1.91426 A46 1.98421 -0.00017 0.00182 -0.02467 -0.02090 1.96331 A47 1.88191 0.00022 0.00649 0.01809 0.02203 1.90394 A48 1.84438 0.00000 0.00053 0.00159 0.00243 1.84681 A49 1.88943 0.00205 -0.00091 0.03352 0.02588 1.91531 A50 1.94492 -0.00087 -0.00662 -0.01981 -0.02413 1.92079 A51 1.92179 -0.00067 0.00963 -0.00334 0.00720 1.92899 A52 1.94769 -0.00127 -0.00926 -0.02250 -0.02924 1.91845 A53 1.91438 -0.00012 0.00984 0.00459 0.01536 1.92975 A54 1.84559 0.00081 -0.00179 0.00669 0.00413 1.84973 A55 1.97883 -0.00061 -0.00721 0.00458 -0.00291 1.97592 A56 1.93530 0.00030 0.00398 -0.01051 -0.00713 1.92818 A57 1.88781 -0.00009 0.00353 0.00260 0.00685 1.89467 A58 1.91455 -0.00005 0.00084 -0.00313 -0.00247 1.91207 A59 1.89471 0.00049 0.00038 0.00416 0.00488 1.89959 A60 1.84730 0.00001 -0.00112 0.00263 0.00146 1.84876 A61 1.94752 -0.00232 0.00871 -0.01290 0.00506 1.95258 A62 1.96137 0.00000 -0.00581 -0.01503 -0.02430 1.93707 A63 1.89624 0.00085 0.00576 0.00935 0.01311 1.90935 A64 1.89551 0.00200 -0.00306 0.01291 0.00915 1.90466 A65 1.90451 0.00042 -0.00486 0.01334 0.00316 1.90768 A66 1.85583 -0.00087 -0.00125 -0.00657 -0.00634 1.84949 D1 -0.83737 0.00102 -0.05808 0.04220 -0.01485 -0.85222 D2 2.00195 0.00150 -0.05847 0.07190 0.01356 2.01551 D3 -2.91825 -0.00202 -0.02217 -0.01058 -0.03186 -2.95011 D4 -0.07893 -0.00154 -0.02257 0.01913 -0.00345 -0.08238 D5 1.43531 -0.00216 -0.04671 -0.01584 -0.06254 1.37277 D6 -2.00855 -0.00168 -0.04710 0.01387 -0.03413 -2.04268 D7 0.85949 -0.00084 0.02971 -0.02956 -0.00230 0.85719 D8 2.92738 -0.00035 0.03508 0.00167 0.03361 2.96099 D9 -1.30712 -0.00030 0.03554 0.00509 0.03703 -1.27009 D10 2.50131 0.00214 0.01665 0.02288 0.04405 2.54536 D11 -1.71398 0.00263 0.02203 0.05412 0.07996 -1.63402 D12 0.33470 0.00268 0.02248 0.05754 0.08338 0.41808 D13 -1.42714 0.00066 0.01751 0.00440 0.02347 -1.40368 D14 0.64075 0.00114 0.02289 0.03564 0.05938 0.70013 D15 2.68943 0.00119 0.02334 0.03905 0.06280 2.75223 D16 0.06875 0.00140 0.01970 -0.01631 0.00301 0.07176 D17 2.14725 0.00264 -0.11095 0.01490 -0.08721 2.06004 D18 -1.77965 -0.00031 -0.02487 -0.05354 -0.07914 -1.85879 D19 -1.80592 -0.00231 0.04020 -0.07639 -0.03888 -1.84481 D20 0.27258 -0.00108 -0.09044 -0.04517 -0.12911 0.14347 D21 2.62886 -0.00402 -0.00437 -0.11361 -0.12104 2.50782 D22 2.09401 0.00076 0.03963 -0.03152 0.00735 2.10136 D23 -2.11067 0.00200 -0.09101 -0.00031 -0.08288 -2.19355 D24 0.24561 -0.00095 -0.00493 -0.06875 -0.07481 0.17080 D25 0.76226 -0.00075 0.04604 -0.02283 0.02403 0.78629 D26 2.81784 0.00118 0.06134 0.01396 0.07574 2.89358 D27 -1.40947 0.00111 0.06097 0.01885 0.08014 -1.32934 D28 -1.93322 0.00005 0.04926 -0.05028 -0.00037 -1.93359 D29 0.12236 0.00199 0.06456 -0.01350 0.05134 0.17370 D30 2.17824 0.00191 0.06419 -0.00860 0.05573 2.23397 D31 0.08097 0.00160 0.02299 -0.01952 0.00326 0.08423 D32 -3.06268 0.00251 0.06895 0.03109 0.09934 -2.96334 D33 2.86205 0.00042 0.02156 -0.00369 0.01852 2.88057 D34 -0.28160 0.00134 0.06753 0.04691 0.11459 -0.16700 D35 -0.76169 -0.00035 0.00048 -0.02421 -0.02344 -0.78513 D36 1.34537 0.00007 0.00719 -0.00982 -0.00258 1.34278 D37 -2.92976 0.00050 0.00669 0.00164 0.00837 -2.92139 D38 -2.84095 -0.00110 -0.00835 -0.05383 -0.06209 -2.90304 D39 -0.73389 -0.00068 -0.00163 -0.03945 -0.04123 -0.77513 D40 1.27416 -0.00025 -0.00213 -0.02799 -0.03028 1.24389 D41 1.39977 -0.00089 -0.01391 -0.05146 -0.06478 1.33499 D42 -2.77636 -0.00047 -0.00719 -0.03707 -0.04392 -2.82028 D43 -0.76830 -0.00003 -0.00769 -0.02561 -0.03297 -0.80127 D44 0.96369 0.00050 -0.01425 0.02573 0.01162 0.97531 D45 3.09722 0.00046 -0.00926 0.02047 0.01154 3.10876 D46 -1.16425 0.00021 -0.00878 0.01928 0.01065 -1.15360 D47 -1.13066 -0.00036 -0.02298 0.00503 -0.01781 -1.14846 D48 1.00287 -0.00040 -0.01799 -0.00022 -0.01788 0.98498 D49 3.02458 -0.00065 -0.01752 -0.00142 -0.01877 3.00581 D50 3.13756 -0.00067 -0.02321 -0.00322 -0.02643 3.11113 D51 -1.01210 -0.00070 -0.01821 -0.00847 -0.02651 -1.03861 D52 1.00962 -0.00096 -0.01774 -0.00967 -0.02740 0.98222 D53 -1.01269 0.00129 -0.00708 0.01970 0.01319 -0.99950 D54 -3.09512 0.00038 -0.01904 -0.00675 -0.02530 -3.12042 D55 1.15923 0.00007 -0.02270 -0.01209 -0.03411 1.12512 D56 -3.13617 0.00031 -0.02133 0.02104 -0.00009 -3.13626 D57 1.06459 -0.00060 -0.03328 -0.00541 -0.03858 1.02601 D58 -0.96424 -0.00090 -0.03695 -0.01075 -0.04739 -1.01164 D59 1.13698 0.00009 -0.01610 0.00972 -0.00617 1.13081 D60 -0.94545 -0.00082 -0.02806 -0.01673 -0.04465 -0.99011 D61 -2.97428 -0.00112 -0.03172 -0.02207 -0.05347 -3.02775 D62 -0.07905 -0.00159 -0.02248 0.01921 -0.00279 -0.08184 D63 3.06404 -0.00226 -0.05554 -0.01766 -0.07350 2.99054 D64 -2.42998 0.00376 0.11872 0.03323 0.15229 -2.27769 D65 0.71312 0.00309 0.08566 -0.00364 0.08157 0.79469 D66 1.75850 0.00204 0.03978 0.02531 0.06657 1.82507 D67 -1.38159 0.00137 0.00672 -0.01156 -0.00414 -1.38573 D68 -2.25890 -0.00073 0.09437 -0.00367 0.07905 -2.17985 D69 -0.12486 0.00017 0.09263 -0.00729 0.07702 -0.04784 D70 1.92379 -0.00036 0.09136 -0.01834 0.06307 1.98686 D71 -0.38332 -0.00194 -0.06634 0.00897 -0.05389 -0.43721 D72 1.75071 -0.00104 -0.06808 0.00535 -0.05592 1.69480 D73 -2.48382 -0.00158 -0.06935 -0.00570 -0.06987 -2.55369 D74 1.68573 0.00111 0.00725 0.05520 0.06000 1.74573 D75 -2.46342 0.00201 0.00551 0.05157 0.05798 -2.40544 D76 -0.41477 0.00148 0.00424 0.04052 0.04403 -0.37074 D77 3.11091 -0.00363 -0.10762 -0.08124 -0.19239 2.91852 D78 -0.97680 -0.00370 -0.11049 -0.10857 -0.22000 -1.19681 D79 1.06545 -0.00351 -0.11098 -0.10407 -0.21617 0.84928 D80 -0.03314 -0.00253 -0.05277 -0.02068 -0.07768 -0.11082 D81 2.16232 -0.00260 -0.05564 -0.04801 -0.10529 2.05704 D82 -2.07861 -0.00242 -0.05613 -0.04350 -0.10146 -2.18007 D83 -0.86507 0.00067 0.00370 0.03415 0.03770 -0.82737 D84 1.28313 -0.00009 -0.01306 0.01595 0.00282 1.28595 D85 -2.95778 -0.00005 -0.01321 0.01002 -0.00234 -2.96012 D86 -3.04267 0.00027 0.00814 0.04461 0.05157 -2.99110 D87 -0.89447 -0.00049 -0.00862 0.02641 0.01669 -0.87778 D88 1.14780 -0.00044 -0.00877 0.02048 0.01153 1.15933 D89 1.20184 0.00022 0.00226 0.04517 0.04665 1.24849 D90 -2.93314 -0.00054 -0.01451 0.02697 0.01177 -2.92138 D91 -0.89087 -0.00049 -0.01466 0.02104 0.00661 -0.88426 D92 1.20236 -0.00006 -0.00111 -0.02928 -0.02942 1.17294 D93 -2.91814 -0.00035 -0.00231 -0.03815 -0.04030 -2.95844 D94 -0.89986 -0.00023 0.00052 -0.03923 -0.03850 -0.93836 D95 -0.94417 0.00045 0.01410 -0.01275 0.00237 -0.94180 D96 1.21852 0.00016 0.01290 -0.02162 -0.00851 1.21001 D97 -3.04639 0.00029 0.01573 -0.02270 -0.00670 -3.05310 D98 -2.98348 0.00030 0.01563 -0.01033 0.00553 -2.97795 D99 -0.82079 0.00001 0.01444 -0.01921 -0.00535 -0.82614 D100 1.19748 0.00013 0.01726 -0.02028 -0.00355 1.19394 D101 -0.50302 0.00094 0.03759 0.00867 0.04547 -0.45755 D102 -2.67448 0.00109 0.04120 0.02738 0.06647 -2.60801 D103 1.59261 0.00081 0.04704 0.02097 0.06727 1.65989 D104 -2.67699 0.00103 0.03701 0.02153 0.05878 -2.61821 D105 1.43474 0.00118 0.04062 0.04024 0.07978 1.51452 D106 -0.58135 0.00091 0.04646 0.03383 0.08058 -0.50077 D107 1.59529 0.00077 0.03768 0.01778 0.05567 1.65096 D108 -0.57617 0.00092 0.04129 0.03649 0.07668 -0.49950 D109 -2.59226 0.00065 0.04713 0.03008 0.07748 -2.51478 Item Value Threshold Converged? Maximum Force 0.010940 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.287351 0.001800 NO RMS Displacement 0.070920 0.001200 NO Predicted change in Energy=-6.704021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.856095 1.430070 0.247291 2 6 0 0.025595 2.123097 -0.839241 3 6 0 0.594058 2.821531 -2.001496 4 6 0 1.709392 1.921250 -2.586060 5 6 0 2.639079 1.330126 -1.510593 6 6 0 1.897954 0.531842 -0.418472 7 6 0 -0.508334 0.809626 0.748064 8 6 0 -1.121005 1.513080 -0.486083 9 6 0 -2.505462 1.300102 -0.932775 10 6 0 -3.109258 0.173326 -0.064526 11 6 0 -2.123733 -1.011883 0.010387 12 6 0 -0.827101 -0.678968 0.787506 13 1 0 -0.182673 3.019113 -2.770747 14 1 0 1.241561 1.096351 -3.161440 15 1 0 3.387424 0.673927 -1.992332 16 1 0 2.633104 0.160208 0.325707 17 1 0 -3.101753 2.228424 -0.894324 18 1 0 -3.321546 0.550196 0.950038 19 1 0 -2.610722 -1.890133 0.464449 20 1 0 0.007819 -1.274174 0.371647 21 1 0 0.999668 3.806812 -1.713279 22 1 0 2.307003 2.501096 -3.310288 23 1 0 3.209557 2.150076 -1.033234 24 1 0 1.414712 -0.361012 -0.850736 25 1 0 -0.938042 -1.004250 1.842487 26 1 0 -1.854919 -1.313023 -1.022178 27 1 0 -4.079717 -0.154665 -0.476182 28 1 0 -2.510338 0.980309 -1.999184 29 1 0 1.299199 2.086486 0.996092 30 1 0 -0.824089 1.306191 1.688895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533157 0.000000 3 C 2.657418 1.470305 0.000000 4 C 2.999542 2.434603 1.547964 0.000000 5 C 2.505829 2.812439 2.578252 1.539601 0.000000 6 C 1.528242 2.492963 3.073887 2.581558 1.542482 7 C 1.580313 2.128338 3.580936 4.155766 3.908792 8 C 2.110367 1.345932 2.636278 3.547908 3.901451 9 C 3.565040 2.663141 3.614407 4.569920 5.176975 10 C 4.171410 3.772148 4.947666 5.712510 6.039262 11 C 3.859875 3.894815 5.111666 5.480662 5.521120 12 C 2.751912 3.350368 4.695926 4.957406 4.618671 13 H 3.565480 2.139377 1.110900 2.195296 3.521782 14 H 3.446650 2.815207 2.177379 1.109228 2.175546 15 H 3.463422 3.838177 3.523518 2.173503 1.105753 16 H 2.185511 3.465420 4.081203 3.526031 2.177324 17 H 4.195857 3.129607 3.903413 5.109154 5.843277 18 H 4.326744 4.108393 5.403931 6.300327 6.495540 19 H 4.805177 4.975520 6.208968 6.518867 6.467710 20 H 2.836895 3.606663 4.769726 4.674839 4.153160 21 H 3.084372 2.132523 1.103796 2.195632 2.977033 22 H 3.988559 3.384343 2.179403 1.103570 2.172636 23 H 2.774335 3.189980 2.868661 2.171203 1.107083 24 H 2.173865 2.846151 3.482284 2.882170 2.189620 25 H 3.418989 4.230905 5.635613 5.931229 5.430308 26 H 4.060260 3.921317 4.904192 5.060688 5.236488 27 H 5.234218 4.708885 5.747043 6.501907 6.958220 28 H 4.072077 3.013701 3.609347 4.363017 5.184360 29 H 1.089920 2.234246 3.165920 3.609346 2.941229 30 H 2.217337 2.789403 4.233956 5.007201 4.714958 6 7 8 9 10 6 C 0.000000 7 C 2.688529 0.000000 8 C 3.175139 1.547039 0.000000 9 C 4.499422 2.655995 1.470243 0.000000 10 C 5.032493 2.798212 2.434298 1.545332 0.000000 11 C 4.329084 2.543930 2.761773 2.525975 1.543242 12 C 3.216577 1.522853 2.552153 3.113355 2.580815 13 H 4.006085 4.167723 2.892800 3.424688 4.897656 14 H 2.876350 4.292850 3.593455 4.364475 5.419639 15 H 2.171576 4.764988 4.826893 6.020038 6.795139 16 H 1.110117 3.235546 4.072173 5.411838 5.755621 17 H 5.301122 3.381752 2.145167 1.104003 2.216314 18 H 5.395955 2.832360 2.798566 2.184797 1.102923 19 H 5.193619 3.433537 3.834662 3.484381 2.187742 20 H 2.731043 2.179524 3.127096 3.826878 3.464343 21 H 3.634401 4.161177 3.356258 4.379351 5.727467 22 H 3.522482 5.220863 4.550115 5.500434 6.729738 23 H 2.171846 4.335036 4.411224 5.778753 6.691290 24 H 1.103433 2.761278 3.174122 4.258379 4.622764 25 H 3.938830 2.161610 3.434045 3.933055 3.120507 26 H 4.225168 3.074523 2.968651 2.694369 2.167878 27 H 6.017239 3.896590 3.396388 2.191598 1.104005 28 H 4.704552 3.403605 2.122162 1.113337 2.180098 29 H 2.185502 2.226895 2.895345 4.337554 4.921340 30 H 3.528474 1.109703 2.204879 3.114516 3.095137 11 12 13 14 15 11 C 0.000000 12 C 1.547902 0.000000 13 H 5.267955 5.172258 0.000000 14 H 5.082356 4.798468 2.424479 0.000000 15 H 6.101286 5.226858 4.341822 2.479915 0.000000 16 H 4.909248 3.590333 5.068526 3.869489 2.491226 17 H 3.503515 4.056540 3.559099 5.028498 6.762507 18 H 2.181237 2.785590 5.458234 6.166400 7.326877 19 H 1.102113 2.180044 6.361023 6.075051 6.970504 20 H 2.177801 1.106481 5.323837 4.429922 4.561275 21 H 5.995538 5.450984 1.771056 3.082577 3.948952 22 H 6.557387 6.060308 2.599602 1.769359 2.498572 23 H 6.287377 5.254825 3.909143 3.084251 1.769328 24 H 3.699426 2.794755 4.202776 2.737378 2.503185 25 H 2.182318 1.109550 6.167654 5.848288 6.019283 26 H 1.108664 2.175636 4.961986 4.468749 5.689581 27 H 2.190307 3.528641 5.524929 6.090291 7.664428 28 H 2.855989 3.654056 3.189052 3.929510 5.905719 29 H 4.721013 3.494624 4.153892 4.274198 3.909819 30 H 3.143236 2.180221 4.820158 5.276049 5.629212 16 17 18 19 20 16 H 0.000000 17 H 6.217281 0.000000 18 H 5.999978 2.503284 0.000000 19 H 5.632127 4.364617 2.587716 0.000000 20 H 2.991936 4.851836 3.840251 2.691612 0.000000 21 H 4.485900 4.470308 6.030895 7.087496 5.580959 22 H 4.336653 5.930083 7.323726 7.597075 5.752874 23 H 2.477618 6.313325 7.010584 7.241684 4.893905 24 H 1.772051 5.206297 5.148322 4.502448 2.075435 25 H 4.050884 4.756255 2.982257 2.341290 1.769429 26 H 4.912184 3.756699 3.084188 1.764753 2.326811 27 H 6.767875 2.609668 1.762316 2.460605 4.322044 28 H 5.703742 1.768694 3.088846 3.784046 4.128517 29 H 2.437061 4.791889 4.869660 5.602109 3.653988 30 H 3.888925 3.565290 2.711960 3.861064 3.014215 21 22 23 24 25 21 H 0.000000 22 H 2.442224 0.000000 23 H 2.844441 2.474428 0.000000 24 H 4.276330 3.877789 3.091979 0.000000 25 H 6.288442 7.026297 5.951648 3.633545 0.000000 26 H 5.902457 6.091351 6.135315 3.409722 3.023625 27 H 6.559257 7.474986 7.665223 5.511044 3.996016 28 H 4.515640 5.219058 5.917653 4.303962 4.600981 29 H 3.223342 4.442126 2.787773 3.068283 3.908232 30 H 4.599346 6.018585 4.938869 3.773793 2.318342 26 27 28 29 30 26 H 0.000000 27 H 2.567027 0.000000 28 H 2.577496 2.463869 0.000000 29 H 5.057523 6.010248 4.970703 0.000000 30 H 3.908044 4.173820 4.068362 2.365837 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 -0.769994 -0.742991 -0.949809 2 6 0 -0.703054 0.747692 -0.597737 3 6 0 -1.863046 1.563009 -0.208544 4 6 0 -2.685096 0.744083 0.816047 5 6 0 -2.879302 -0.726268 0.402862 6 6 0 -1.558520 -1.476457 0.134524 7 6 0 0.809078 -0.721045 -0.891158 8 6 0 0.633468 0.747939 -0.438854 9 6 0 1.742001 1.580397 0.050823 10 6 0 2.990041 0.676567 0.167177 11 6 0 2.619121 -0.633170 0.894227 12 6 0 1.657118 -1.531665 0.079823 13 1 0 -1.543522 2.528237 0.239047 14 1 0 -2.176361 0.785165 1.800877 15 1 0 -3.442775 -1.258142 1.191720 16 1 0 -1.785664 -2.517342 -0.177443 17 1 0 1.916353 2.460327 -0.592720 18 1 0 3.387568 0.449697 -0.836288 19 1 0 3.527384 -1.202423 1.150474 20 1 0 1.019734 -2.106689 0.777956 21 1 0 -2.480204 1.820164 -1.086811 22 1 0 -3.670892 1.219090 0.959022 23 1 0 -3.508651 -0.767684 -0.506994 24 1 0 -0.960504 -1.552391 1.058740 25 1 0 2.246764 -2.283206 -0.484628 26 1 0 2.138287 -0.376757 1.859726 27 1 0 3.799697 1.201828 0.703260 28 1 0 1.490675 1.985378 1.056977 29 1 0 -1.132888 -0.977869 -1.950342 30 1 0 1.224106 -0.775940 -1.918863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7890787 0.6952787 0.5837340 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 418.8669679744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008864 0.001516 0.001881 Ang= -1.05 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) = 0.109321000457E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 0.000944041 -0.006820714 -0.000872978 2 6 -0.005653821 -0.007532981 -0.004279805 3 6 0.000061827 -0.001281536 -0.001278432 4 6 -0.000894026 -0.000889879 -0.000448788 5 6 -0.000072354 0.000147108 0.000471146 6 6 0.003085651 0.002458061 0.003186167 7 6 -0.006045365 0.005180625 -0.005289576 8 6 0.002137076 0.005458521 0.006457475 9 6 0.000053885 -0.003278922 -0.001917570 10 6 0.000845550 -0.001547635 -0.001690717 11 6 0.000806559 0.002037446 -0.000425469 12 6 0.001026642 0.000195571 0.001582372 13 1 0.001574806 0.000024753 0.000762513 14 1 0.000218408 0.000583782 0.001057465 15 1 0.000009567 0.000161119 -0.000474854 16 1 -0.002556818 0.000394650 -0.001078113 17 1 -0.001137883 -0.000176940 0.001897775 18 1 -0.000170460 0.000621754 0.001299612 19 1 -0.000920566 0.000154332 0.000949021 20 1 0.000149758 0.000609363 0.000092750 21 1 0.001258600 0.001398196 0.000797976 22 1 0.000401921 0.000436050 -0.000499072 23 1 0.000040298 0.000223263 0.000073898 24 1 -0.000536220 -0.000691493 -0.001267061 25 1 0.000747314 0.000377989 -0.001560364 26 1 -0.000120135 -0.000244479 0.000393526 27 1 0.000884176 -0.000216664 -0.000741034 28 1 -0.000326235 0.001563997 0.000100289 29 1 0.003621914 0.003602806 0.002593513 30 1 0.000565890 -0.002948144 0.000108335 ------------------------------------------------------------------- Cartesian Forces: Max 0.007532981 RMS 0.002262954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005424111 RMS 0.000870376 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 Update second derivatives using D2CorX and points 7 8 DE= -6.74D-03 DEPred=-6.70D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-01 DXNew= 4.0983D+00 2.1321D+00 Trust test= 1.01D+00 RLast= 7.11D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00523 0.00568 0.00642 0.00819 Eigenvalues --- 0.01256 0.01413 0.01852 0.02089 0.02511 Eigenvalues --- 0.02585 0.02934 0.03155 0.03728 0.03899 Eigenvalues --- 0.04015 0.04283 0.04334 0.04397 0.04780 Eigenvalues --- 0.04810 0.05046 0.05188 0.05452 0.05579 Eigenvalues --- 0.05970 0.06075 0.06421 0.07019 0.07715 Eigenvalues --- 0.07861 0.07894 0.08280 0.08337 0.08415 Eigenvalues --- 0.08437 0.08518 0.08631 0.08731 0.08889 Eigenvalues --- 0.09044 0.09160 0.10329 0.11789 0.12126 Eigenvalues --- 0.12274 0.12925 0.15876 0.17578 0.18645 Eigenvalues --- 0.18839 0.20055 0.21220 0.26894 0.27603 Eigenvalues --- 0.27715 0.27987 0.28124 0.28410 0.30916 Eigenvalues --- 0.30980 0.31426 0.31905 0.32464 0.32560 Eigenvalues --- 0.32576 0.32669 0.32712 0.32787 0.32803 Eigenvalues --- 0.32854 0.32894 0.32901 0.32929 0.33111 Eigenvalues --- 0.33147 0.33155 0.33209 0.33334 0.35033 Eigenvalues --- 0.37782 0.39430 0.42468 0.63682 RFO step: Lambda=-1.94108291D-03 EMin= 4.59070863D-03 Quartic linear search produced a step of 0.30278. Iteration 1 RMS(Cart)= 0.04921545 RMS(Int)= 0.00125802 Iteration 2 RMS(Cart)= 0.00178823 RMS(Int)= 0.00049623 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00049623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89725 0.00165 -0.00791 0.00912 0.00062 2.89786 R2 2.88796 -0.00158 0.00564 -0.00682 -0.00105 2.88691 R3 2.98636 -0.00013 -0.00127 -0.00257 -0.00331 2.98305 R4 2.05965 0.00542 -0.00237 0.01535 0.01297 2.07262 R5 2.77847 0.00147 -0.00297 0.00558 0.00286 2.78134 R6 2.54344 -0.00177 0.00151 -0.00509 -0.00417 2.53928 R7 2.92523 -0.00074 0.00221 -0.00327 -0.00120 2.92403 R8 2.09930 -0.00162 -0.00117 -0.00524 -0.00641 2.09289 R9 2.08587 0.00192 0.00044 0.00652 0.00696 2.09283 R10 2.90943 -0.00049 0.00372 -0.00199 0.00149 2.91092 R11 2.09614 -0.00107 -0.00289 -0.00218 -0.00507 2.09107 R12 2.08545 0.00077 -0.00159 0.00387 0.00228 2.08773 R13 2.91487 -0.00045 -0.00151 0.00000 -0.00176 2.91311 R14 2.08957 0.00012 -0.00248 0.00201 -0.00047 2.08910 R15 2.09208 0.00022 0.00011 0.00100 0.00111 2.09320 R16 2.09782 -0.00255 -0.00043 -0.00859 -0.00901 2.08881 R17 2.08519 0.00129 0.00087 0.00438 0.00525 2.09043 R18 2.92348 -0.00269 0.00403 -0.00740 -0.00178 2.92170 R19 2.87777 -0.00204 0.01020 -0.01281 -0.00204 2.87573 R20 2.09703 -0.00139 -0.01971 0.00113 -0.01859 2.07845 R21 2.77836 0.00112 -0.00134 0.00385 0.00254 2.78089 R22 2.92025 -0.00133 0.00168 -0.00142 -0.00057 2.91968 R23 2.08626 0.00053 0.00080 0.00131 0.00211 2.08837 R24 2.10390 -0.00054 -0.00123 -0.00170 -0.00294 2.10097 R25 2.91630 -0.00164 0.00083 -0.00477 -0.00432 2.91199 R26 2.08422 0.00144 0.00135 0.00477 0.00613 2.09035 R27 2.08627 -0.00044 -0.00317 0.00011 -0.00306 2.08321 R28 2.92511 -0.00104 0.00052 -0.00313 -0.00276 2.92235 R29 2.08269 0.00067 -0.00167 0.00333 0.00166 2.08435 R30 2.09507 -0.00033 -0.00111 -0.00049 -0.00160 2.09347 R31 2.09095 -0.00025 0.00037 -0.00045 -0.00008 2.09087 R32 2.09675 -0.00167 0.00075 -0.00589 -0.00514 2.09160 A1 1.90312 0.00094 0.00712 -0.00693 0.00034 1.90345 A2 1.50510 -0.00171 0.00746 -0.01170 -0.00372 1.50138 A3 2.02069 0.00057 -0.00201 0.00478 0.00214 2.02283 A4 2.08966 0.00134 0.00182 -0.00672 -0.00601 2.08365 A5 1.95640 -0.00163 -0.01386 0.00014 -0.01339 1.94301 A6 1.94954 0.00072 0.00522 0.01739 0.02286 1.97240 A7 2.17183 -0.00250 -0.00533 -0.01239 -0.01816 2.15368 A8 1.64150 0.00027 -0.00410 0.01087 0.00607 1.64757 A9 2.42201 0.00234 0.01165 0.01631 0.02744 2.44945 A10 1.87634 0.00115 0.00084 0.00174 0.00280 1.87914 A11 1.94071 -0.00031 0.00443 0.00479 0.00872 1.94943 A12 1.93873 0.00000 -0.00453 -0.00189 -0.00660 1.93213 A13 1.92381 -0.00030 0.01040 -0.00357 0.00673 1.93054 A14 1.93155 -0.00089 -0.01181 -0.00232 -0.01446 1.91709 A15 1.85353 0.00029 0.00109 0.00114 0.00249 1.85602 A16 1.97642 -0.00029 -0.00315 -0.00405 -0.00763 1.96879 A17 1.90129 -0.00010 0.00718 -0.00448 0.00278 1.90408 A18 1.90967 0.00020 -0.00577 0.00464 -0.00108 1.90859 A19 1.90869 0.00041 0.00257 -0.00115 0.00167 1.91036 A20 1.91045 -0.00032 -0.00227 0.00283 0.00039 1.91084 A21 1.85326 0.00012 0.00202 0.00260 0.00462 1.85788 A22 1.98576 0.00022 0.00134 -0.00854 -0.00716 1.97860 A23 1.90942 -0.00038 0.00418 -0.00543 -0.00121 1.90821 A24 1.90498 -0.00010 -0.00740 0.00695 -0.00048 1.90449 A25 1.90341 0.00033 -0.00311 0.00532 0.00219 1.90560 A26 1.90244 -0.00014 0.00373 0.00142 0.00511 1.90755 A27 1.85317 0.00007 0.00124 0.00092 0.00218 1.85535 A28 1.90903 0.00011 -0.00546 0.00391 -0.00147 1.90756 A29 1.93498 -0.00053 0.00856 -0.00875 -0.00021 1.93477 A30 1.92589 0.00016 -0.00686 0.00303 -0.00413 1.92177 A31 1.90679 0.00046 0.00726 0.00712 0.01424 1.92103 A32 1.93031 -0.00026 -0.00272 -0.00617 -0.00911 1.92120 A33 1.85641 0.00005 -0.00008 0.00068 0.00076 1.85717 A34 1.48129 0.00112 -0.00667 0.01387 0.00561 1.48690 A35 2.18060 -0.00157 -0.03716 -0.01502 -0.05300 2.12760 A36 1.91627 0.00070 0.02140 -0.00278 0.01811 1.93439 A37 1.96302 0.00053 -0.00774 0.00618 -0.00417 1.95885 A38 1.93927 0.00034 0.02518 0.00926 0.03428 1.97354 A39 1.93466 -0.00055 0.01009 -0.00402 0.00631 1.94097 A40 1.64891 0.00035 0.00316 -0.00625 -0.00306 1.64585 A41 2.47856 0.00000 -0.00321 0.00564 -0.00069 2.47787 A42 2.15247 -0.00042 -0.00093 -0.00302 -0.00434 2.14813 A43 1.87847 -0.00043 -0.00109 0.00260 0.00131 1.87979 A44 1.95650 0.00079 0.00070 0.00009 0.00068 1.95718 A45 1.91426 -0.00006 -0.00028 0.00353 0.00320 1.91746 A46 1.96331 -0.00058 -0.00633 -0.01321 -0.01923 1.94408 A47 1.90394 0.00025 0.00667 0.00676 0.01321 1.91715 A48 1.84681 0.00005 0.00074 0.00074 0.00157 1.84838 A49 1.91531 0.00037 0.00784 0.01093 0.01769 1.93300 A50 1.92079 -0.00018 -0.00731 -0.00128 -0.00821 1.91259 A51 1.92899 -0.00024 0.00218 -0.00606 -0.00380 1.92519 A52 1.91845 -0.00023 -0.00885 0.00069 -0.00777 1.91068 A53 1.92975 -0.00013 0.00465 -0.00754 -0.00274 1.92700 A54 1.84973 0.00039 0.00125 0.00286 0.00397 1.85370 A55 1.97592 -0.00006 -0.00088 0.00668 0.00540 1.98132 A56 1.92818 -0.00060 -0.00216 -0.01030 -0.01247 1.91571 A57 1.89467 0.00027 0.00207 0.00298 0.00526 1.89993 A58 1.91207 0.00025 -0.00075 -0.00160 -0.00225 1.90982 A59 1.89959 -0.00001 0.00148 -0.00003 0.00151 1.90110 A60 1.84876 0.00017 0.00044 0.00220 0.00261 1.85137 A61 1.95258 -0.00007 0.00153 -0.00158 0.00106 1.95364 A62 1.93707 -0.00033 -0.00736 -0.00217 -0.00999 1.92708 A63 1.90935 -0.00009 0.00397 0.00035 0.00408 1.91344 A64 1.90466 0.00066 0.00277 -0.00122 0.00154 1.90620 A65 1.90768 -0.00006 0.00096 0.00526 0.00546 1.91314 A66 1.84949 -0.00010 -0.00192 -0.00044 -0.00217 1.84732 D1 -0.85222 0.00022 -0.00450 -0.01360 -0.01749 -0.86971 D2 2.01551 0.00115 0.00411 0.03152 0.03496 2.05047 D3 -2.95011 -0.00070 -0.00965 -0.00136 -0.00979 -2.95991 D4 -0.08238 0.00023 -0.00104 0.04376 0.04266 -0.03972 D5 1.37277 -0.00073 -0.01894 -0.01561 -0.03380 1.33897 D6 -2.04268 0.00020 -0.01033 0.02951 0.01865 -2.02403 D7 0.85719 0.00072 -0.00070 0.01638 0.01555 0.87274 D8 2.96099 0.00103 0.01018 0.02223 0.03220 2.99319 D9 -1.27009 0.00087 0.01121 0.01955 0.03044 -1.23965 D10 2.54536 -0.00024 0.01334 -0.00499 0.00873 2.55409 D11 -1.63402 0.00007 0.02421 0.00085 0.02538 -1.60864 D12 0.41808 -0.00010 0.02525 -0.00182 0.02362 0.44170 D13 -1.40368 0.00047 0.00711 0.01552 0.02279 -1.38089 D14 0.70013 0.00078 0.01798 0.02136 0.03944 0.73957 D15 2.75223 0.00062 0.01901 0.01869 0.03768 2.78990 D16 0.07176 -0.00019 0.00091 -0.03821 -0.03722 0.03454 D17 2.06004 0.00094 -0.02641 -0.02369 -0.04870 2.01134 D18 -1.85879 -0.00097 -0.02396 -0.05281 -0.07684 -1.93564 D19 -1.84481 -0.00046 -0.01177 -0.02243 -0.03467 -1.87948 D20 0.14347 0.00067 -0.03909 -0.00792 -0.04615 0.09732 D21 2.50782 -0.00124 -0.03665 -0.03703 -0.07429 2.43353 D22 2.10136 -0.00019 0.00222 -0.03569 -0.03353 2.06782 D23 -2.19355 0.00094 -0.02509 -0.02118 -0.04501 -2.23856 D24 0.17080 -0.00097 -0.02265 -0.05030 -0.07316 0.09765 D25 0.78629 -0.00020 0.00727 0.01611 0.02321 0.80950 D26 2.89358 -0.00002 0.02293 0.01570 0.03865 2.93222 D27 -1.32934 0.00015 0.02426 0.01898 0.04308 -1.28625 D28 -1.93359 -0.00049 -0.00011 -0.04795 -0.04829 -1.98188 D29 0.17370 -0.00031 0.01554 -0.04836 -0.03286 0.14084 D30 2.23397 -0.00014 0.01688 -0.04507 -0.02842 2.20555 D31 0.08423 -0.00017 0.00099 -0.04472 -0.04366 0.04057 D32 -2.96334 0.00073 0.03008 0.00827 0.03810 -2.92524 D33 2.88057 -0.00056 0.00561 0.00330 0.01020 2.89077 D34 -0.16700 0.00035 0.03470 0.05629 0.09196 -0.07505 D35 -0.78513 -0.00068 -0.00710 -0.01654 -0.02390 -0.80903 D36 1.34278 -0.00041 -0.00078 -0.02396 -0.02489 1.31789 D37 -2.92139 -0.00021 0.00254 -0.02079 -0.01841 -2.93979 D38 -2.90304 -0.00084 -0.01880 -0.02135 -0.04044 -2.94348 D39 -0.77513 -0.00058 -0.01248 -0.02877 -0.04143 -0.81655 D40 1.24389 -0.00038 -0.00917 -0.02560 -0.03494 1.20895 D41 1.33499 -0.00048 -0.01961 -0.01915 -0.03878 1.29621 D42 -2.82028 -0.00022 -0.01330 -0.02656 -0.03977 -2.86005 D43 -0.80127 -0.00002 -0.00998 -0.02340 -0.03328 -0.83455 D44 0.97531 -0.00012 0.00352 0.00916 0.01262 0.98794 D45 3.10876 0.00018 0.00349 0.00608 0.00962 3.11838 D46 -1.15360 -0.00001 0.00323 0.00805 0.01129 -1.14231 D47 -1.14846 -0.00009 -0.00539 0.01848 0.01302 -1.13544 D48 0.98498 0.00021 -0.00542 0.01541 0.01002 0.99500 D49 3.00581 0.00002 -0.00568 0.01738 0.01168 3.01750 D50 3.11113 -0.00029 -0.00800 0.01442 0.00630 3.11743 D51 -1.03861 0.00001 -0.00803 0.01134 0.00330 -1.03532 D52 0.98222 -0.00018 -0.00830 0.01331 0.00496 0.98718 D53 -0.99950 -0.00010 0.00399 -0.01360 -0.00952 -1.00902 D54 -3.12042 0.00020 -0.00766 -0.00973 -0.01734 -3.13776 D55 1.12512 0.00001 -0.01033 -0.01122 -0.02140 1.10372 D56 -3.13626 0.00000 -0.00003 -0.00464 -0.00466 -3.14091 D57 1.02601 0.00029 -0.01168 -0.00077 -0.01248 1.01353 D58 -1.01164 0.00011 -0.01435 -0.00226 -0.01654 -1.02818 D59 1.13081 -0.00018 -0.00187 -0.00942 -0.01129 1.11953 D60 -0.99011 0.00011 -0.01352 -0.00555 -0.01911 -1.00922 D61 -3.02775 -0.00007 -0.01619 -0.00705 -0.02317 -3.05092 D62 -0.08184 0.00012 -0.00084 0.04328 0.04240 -0.03944 D63 2.99054 -0.00052 -0.02225 0.00496 -0.01731 2.97323 D64 -2.27769 0.00125 0.04611 0.05244 0.09872 -2.17897 D65 0.79469 0.00061 0.02470 0.01412 0.03900 0.83370 D66 1.82507 0.00131 0.02016 0.04590 0.06611 1.89118 D67 -1.38573 0.00066 -0.00125 0.00758 0.00639 -1.37934 D68 -2.17985 -0.00141 0.02393 -0.01179 0.01083 -2.16902 D69 -0.04784 -0.00086 0.02332 -0.01603 0.00643 -0.04140 D70 1.98686 -0.00123 0.01910 -0.01762 0.00040 1.98727 D71 -0.43721 -0.00036 -0.01632 0.00342 -0.01262 -0.44984 D72 1.69480 0.00020 -0.01693 -0.00082 -0.01702 1.67778 D73 -2.55369 -0.00017 -0.02115 -0.00242 -0.02305 -2.57674 D74 1.74573 0.00007 0.01817 0.01720 0.03487 1.78060 D75 -2.40544 0.00062 0.01755 0.01296 0.03047 -2.37497 D76 -0.37074 0.00025 0.01333 0.01136 0.02444 -0.34630 D77 2.91852 -0.00172 -0.05825 -0.09463 -0.15308 2.76545 D78 -1.19681 -0.00223 -0.06661 -0.10945 -0.17597 -1.37277 D79 0.84928 -0.00173 -0.06545 -0.10622 -0.17155 0.67773 D80 -0.11082 -0.00067 -0.02352 -0.03146 -0.05568 -0.16650 D81 2.05704 -0.00119 -0.03188 -0.04627 -0.07858 1.97846 D82 -2.18007 -0.00069 -0.03072 -0.04304 -0.07415 -2.25422 D83 -0.82737 0.00047 0.01141 0.03541 0.04696 -0.78041 D84 1.28595 0.00031 0.00085 0.04247 0.04334 1.32929 D85 -2.96012 0.00054 -0.00071 0.04158 0.04104 -2.91908 D86 -2.99110 0.00016 0.01561 0.04219 0.05772 -2.93339 D87 -0.87778 0.00000 0.00505 0.04925 0.05409 -0.82369 D88 1.15933 0.00022 0.00349 0.04835 0.05180 1.21113 D89 1.24849 0.00029 0.01412 0.04486 0.05901 1.30750 D90 -2.92138 0.00013 0.00356 0.05193 0.05539 -2.86599 D91 -0.88426 0.00036 0.00200 0.05103 0.05309 -0.83117 D92 1.17294 0.00001 -0.00891 -0.01904 -0.02792 1.14502 D93 -2.95844 -0.00017 -0.01220 -0.02408 -0.03638 -2.99482 D94 -0.93836 -0.00014 -0.01166 -0.02542 -0.03714 -0.97550 D95 -0.94180 0.00014 0.00072 -0.02489 -0.02402 -0.96581 D96 1.21001 -0.00004 -0.00258 -0.02994 -0.03247 1.17753 D97 -3.05310 -0.00001 -0.00203 -0.03127 -0.03324 -3.08633 D98 -2.97795 -0.00013 0.00167 -0.02432 -0.02260 -3.00056 D99 -0.82614 -0.00030 -0.00162 -0.02936 -0.03106 -0.85721 D100 1.19394 -0.00027 -0.00107 -0.03070 -0.03182 1.16211 D101 -0.45755 -0.00012 0.01377 -0.00147 0.01212 -0.44544 D102 -2.60801 -0.00011 0.02013 0.00322 0.02303 -2.58498 D103 1.65989 -0.00032 0.02037 0.00152 0.02175 1.68163 D104 -2.61821 0.00052 0.01780 0.00837 0.02619 -2.59202 D105 1.51452 0.00053 0.02416 0.01306 0.03710 1.55162 D106 -0.50077 0.00031 0.02440 0.01137 0.03581 -0.46495 D107 1.65096 0.00019 0.01686 0.00665 0.02347 1.67443 D108 -0.49950 0.00020 0.02322 0.01134 0.03438 -0.46512 D109 -2.51478 -0.00002 0.02346 0.00964 0.03310 -2.48169 Item Value Threshold Converged? Maximum Force 0.005424 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.251430 0.001800 NO RMS Displacement 0.049667 0.001200 NO Predicted change in Energy=-1.568915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838089 1.456999 0.250991 2 6 0 0.005484 2.117554 -0.854453 3 6 0 0.597370 2.790902 -2.021728 4 6 0 1.702208 1.866629 -2.586777 5 6 0 2.628776 1.305289 -1.491708 6 6 0 1.875373 0.535773 -0.388705 7 6 0 -0.525868 0.849743 0.763545 8 6 0 -1.152112 1.562996 -0.456910 9 6 0 -2.541017 1.342685 -0.890465 10 6 0 -3.101170 0.149512 -0.084436 11 6 0 -2.077877 -1.001354 -0.030299 12 6 0 -0.793015 -0.648369 0.754569 13 1 0 -0.162524 3.009355 -2.797237 14 1 0 1.228908 1.029346 -3.133943 15 1 0 3.378311 0.636829 -1.953767 16 1 0 2.589124 0.161577 0.367821 17 1 0 -3.165730 2.245088 -0.761273 18 1 0 -3.342139 0.477403 0.944166 19 1 0 -2.545590 -1.895626 0.414801 20 1 0 0.064237 -1.190606 0.312635 21 1 0 1.035134 3.765776 -1.731055 22 1 0 2.302893 2.424490 -3.327386 23 1 0 3.196106 2.139248 -1.033904 24 1 0 1.379578 -0.355017 -0.818097 25 1 0 -0.879918 -1.016843 1.794638 26 1 0 -1.800733 -1.283057 -1.065234 27 1 0 -4.049013 -0.199314 -0.526216 28 1 0 -2.564925 1.108592 -1.977061 29 1 0 1.302139 2.139150 0.973669 30 1 0 -0.818567 1.300382 1.723211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533483 0.000000 3 C 2.646222 1.471820 0.000000 4 C 2.994567 2.437782 1.547330 0.000000 5 C 2.503313 2.819136 2.571882 1.540392 0.000000 6 C 1.527687 2.493077 3.063603 2.575400 1.541553 7 C 1.578560 2.123111 3.575962 4.150066 3.904545 8 C 2.115008 1.343728 2.648979 3.574307 3.928401 9 C 3.568522 2.662027 3.636834 4.599669 5.204772 10 C 4.164108 3.757315 4.940571 5.681782 6.012364 11 C 3.824328 3.840210 5.050142 5.389801 5.441406 12 C 2.710474 3.298012 4.633528 4.869903 4.535548 13 H 3.564089 2.144282 1.107509 2.197121 3.521307 14 H 3.434153 2.806606 2.176911 1.106547 2.175479 15 H 3.462133 3.844086 3.518279 2.173116 1.105505 16 H 2.181260 3.463379 4.073129 3.524695 2.183460 17 H 4.204323 3.175146 4.005943 5.212727 5.915493 18 H 4.349069 4.139047 5.446883 6.312127 6.501592 19 H 4.766153 4.921849 6.146415 6.419332 6.376104 20 H 2.759068 3.508484 4.646061 4.520644 4.007743 21 H 3.049227 2.131958 1.107479 2.187238 2.941254 22 H 3.985784 3.389350 2.178947 1.104777 2.174517 23 H 2.770679 3.195738 2.855500 2.171973 1.107672 24 H 2.172456 2.828968 3.457945 2.857977 2.184231 25 H 3.384419 4.198341 5.589807 5.846246 5.338848 26 H 4.025386 3.856294 4.823164 4.950375 5.148006 27 H 5.218351 4.681300 5.724231 6.449076 6.912949 28 H 4.082414 2.980814 3.582215 4.376619 5.220037 29 H 1.096784 2.241386 3.145454 3.593203 2.921195 30 H 2.221817 2.826868 4.272130 5.025032 4.713800 6 7 8 9 10 6 C 0.000000 7 C 2.681831 0.000000 8 C 3.197735 1.546099 0.000000 9 C 4.517452 2.653218 1.471586 0.000000 10 C 5.000776 2.800281 2.436289 1.545030 0.000000 11 C 4.256690 2.542731 2.759517 2.539469 1.540958 12 C 3.135214 1.521771 2.546914 3.118645 2.582271 13 H 4.009072 4.180325 2.923759 3.474306 4.916669 14 H 2.863191 4.278073 3.622229 4.398149 5.368722 15 H 2.172200 4.761485 4.860360 6.055353 6.761328 16 H 1.105348 3.214553 4.079339 5.412638 5.708252 17 H 5.336037 3.352749 2.147683 1.105118 2.203115 18 H 5.385386 2.846514 2.817400 2.180913 1.106166 19 H 5.109036 3.426069 3.829325 3.491476 2.177268 20 H 2.598553 2.171305 3.107093 3.827840 3.460258 21 H 3.597335 4.142826 3.355552 4.400775 5.735655 22 H 3.519357 5.217033 4.573714 5.529227 6.700459 23 H 2.175258 4.329751 4.424024 5.793934 6.672048 24 H 1.106210 2.753864 3.196668 4.272996 4.568360 25 H 3.843076 2.161631 3.434986 3.941625 3.134528 26 H 4.156873 3.085214 2.981742 2.733695 2.169182 27 H 5.971400 3.895710 3.391545 2.187348 1.102386 28 H 4.750499 3.425737 2.124472 1.111783 2.188475 29 H 2.180706 2.246850 2.898596 4.345020 4.946451 30 H 3.507439 1.099867 2.221069 3.130484 3.130874 11 12 13 14 15 11 C 0.000000 12 C 1.546443 0.000000 13 H 5.235486 5.137295 0.000000 14 H 4.969022 4.692913 2.443336 0.000000 15 H 6.012767 5.136807 4.344863 2.483309 0.000000 16 H 4.826159 3.499208 5.069418 3.855589 2.497689 17 H 3.501019 4.037282 3.707898 5.140081 6.843465 18 H 2.175928 2.793088 5.524385 6.150617 7.320375 19 H 1.102992 2.177754 6.328905 5.949444 6.864113 20 H 2.177630 1.106439 5.230908 4.261871 4.411256 21 H 5.942133 5.385642 1.772937 3.081184 3.915404 22 H 6.465163 5.974067 2.588707 1.771240 2.497817 23 H 6.219767 5.184837 3.891892 3.084139 1.771048 24 H 3.604493 2.698054 4.196912 2.702278 2.503685 25 H 2.183058 1.106828 6.149004 5.738027 5.909119 26 H 1.107815 2.174858 4.910027 4.336529 5.594457 27 H 2.185081 3.527546 5.527919 6.013842 7.609348 28 H 2.911867 3.699781 3.171296 3.967092 5.961976 29 H 4.721782 3.493986 4.137902 4.255527 3.890674 30 H 3.155733 2.176362 4.877032 5.278026 5.619098 16 17 18 19 20 16 H 0.000000 17 H 6.223682 0.000000 18 H 5.967563 2.462590 0.000000 19 H 5.531690 4.348935 2.558513 0.000000 20 H 2.864699 4.836316 3.845060 2.705308 0.000000 21 H 4.450889 4.571677 6.093499 7.034043 5.448397 22 H 4.342495 6.043423 7.341913 7.495009 5.597343 23 H 2.498888 6.368555 7.030159 7.165615 4.765469 24 H 1.770953 5.236755 5.108141 4.393228 1.925327 25 H 3.931760 4.732633 3.003100 2.334668 1.765773 26 H 4.838540 3.795183 3.084289 1.766510 2.320600 27 H 6.707788 2.609701 1.766251 2.454235 4.313369 28 H 5.741039 1.769387 3.088046 3.840143 4.176303 29 H 2.436017 4.794069 4.932706 5.603282 3.613397 30 H 3.840094 3.546027 2.766337 3.861220 2.995678 21 22 23 24 25 21 H 0.000000 22 H 2.440191 0.000000 23 H 2.793101 2.477752 0.000000 24 H 4.234746 3.856774 3.093171 0.000000 25 H 6.242706 6.943212 5.880096 3.517061 0.000000 26 H 5.828909 5.975197 6.056530 3.322154 3.016229 27 H 6.559126 7.421429 7.630096 5.438661 4.012217 28 H 4.481247 5.220212 5.928007 4.363994 4.645690 29 H 3.167449 4.425156 2.759975 3.072018 3.923730 30 H 4.631018 6.042819 4.941961 3.745723 2.319137 26 27 28 29 30 26 H 0.000000 27 H 2.553390 0.000000 28 H 2.671217 2.453179 0.000000 29 H 5.049400 6.029336 4.972226 0.000000 30 H 3.926096 4.212457 4.096164 2.400570 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 -0.770342 -0.707770 -0.974814 2 6 0 -0.679563 0.770768 -0.578261 3 6 0 -1.843897 1.572776 -0.169159 4 6 0 -2.655504 0.736880 0.849077 5 6 0 -2.867303 -0.718926 0.392376 6 6 0 -1.550821 -1.465039 0.098136 7 6 0 0.807493 -0.703867 -0.927140 8 6 0 0.660837 0.770016 -0.483761 9 6 0 1.788502 1.576111 0.010351 10 6 0 2.989891 0.626771 0.216590 11 6 0 2.547573 -0.667379 0.926578 12 6 0 1.583583 -1.534918 0.084208 13 1 0 -1.538837 2.540085 0.275620 14 1 0 -2.131326 0.744890 1.823561 15 1 0 -3.430187 -1.268035 1.169410 16 1 0 -1.765647 -2.499180 -0.227744 17 1 0 2.041926 2.403327 -0.677237 18 1 0 3.436382 0.375432 -0.763756 19 1 0 3.433855 -1.264153 1.200358 20 1 0 0.888557 -2.068105 0.760121 21 1 0 -2.477271 1.817978 -1.043929 22 1 0 -3.636327 1.216622 1.017501 23 1 0 -3.502544 -0.725735 -0.515015 24 1 0 -0.946564 -1.547409 1.021060 25 1 0 2.156246 -2.322101 -0.442547 26 1 0 2.050747 -0.400776 1.880172 27 1 0 3.781272 1.131293 0.794887 28 1 0 1.515928 2.055165 0.975893 29 1 0 -1.168505 -0.911613 -1.976239 30 1 0 1.229606 -0.810229 -1.937197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7756726 0.7026692 0.5916873 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 419.5538759416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004684 0.001517 0.005591 Ang= -0.85 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) = 0.920565711584E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 0.002690645 -0.004241041 -0.000996651 2 6 -0.002757953 -0.001692307 -0.002961394 3 6 0.000607193 -0.000285922 0.000115966 4 6 -0.000199826 0.000008748 0.000230000 5 6 0.000364552 0.000363383 0.000042489 6 6 0.001825387 0.002284882 0.000921818 7 6 -0.001503009 0.003716344 -0.004936975 8 6 0.000949190 0.000988529 0.004411267 9 6 0.000485526 -0.001764329 -0.001082279 10 6 0.000976548 -0.000066415 0.000019109 11 6 0.000278851 0.000774925 -0.000210165 12 6 -0.001426878 -0.000690806 0.001324972 13 1 0.000681142 -0.000224340 0.000080421 14 1 -0.000149683 -0.000139236 0.000248330 15 1 0.000217873 0.000125343 -0.000274257 16 1 -0.000600211 0.000136406 -0.000293279 17 1 -0.000352947 0.000197170 0.001127295 18 1 -0.000292813 0.000169756 0.000230457 19 1 -0.000491854 -0.000467879 0.000558679 20 1 0.000269398 -0.000631197 -0.000385360 21 1 -0.000092775 0.000731881 0.000505315 22 1 0.000045105 -0.000095941 -0.000278803 23 1 -0.000061909 -0.000315375 0.000082768 24 1 -0.000201440 -0.000859532 -0.000597606 25 1 0.000188334 0.000176365 -0.000437739 26 1 -0.000131993 0.000079446 0.000081643 27 1 -0.000024251 -0.000387050 -0.000832275 28 1 -0.000381374 0.000762135 0.000345233 29 1 0.000348807 0.001546430 0.000872059 30 1 -0.001259634 -0.000200373 0.002088962 ------------------------------------------------------------------- Cartesian Forces: Max 0.004936975 RMS 0.001271634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002388484 RMS 0.000508161 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.73D-03 DEPred=-1.57D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 4.0983D+00 1.4768D+00 Trust test= 1.10D+00 RLast= 4.92D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00431 0.00476 0.00542 0.00648 0.00772 Eigenvalues --- 0.01290 0.01480 0.01966 0.02096 0.02490 Eigenvalues --- 0.02574 0.02927 0.03170 0.03828 0.03927 Eigenvalues --- 0.04079 0.04269 0.04355 0.04418 0.04782 Eigenvalues --- 0.04805 0.05050 0.05205 0.05419 0.05624 Eigenvalues --- 0.05989 0.06055 0.06468 0.06992 0.07787 Eigenvalues --- 0.07892 0.08014 0.08274 0.08332 0.08376 Eigenvalues --- 0.08447 0.08478 0.08485 0.08713 0.08827 Eigenvalues --- 0.08927 0.09134 0.10372 0.11809 0.12178 Eigenvalues --- 0.12230 0.13104 0.15853 0.17569 0.18647 Eigenvalues --- 0.18779 0.19720 0.21169 0.26761 0.27639 Eigenvalues --- 0.27710 0.27966 0.28137 0.28396 0.30913 Eigenvalues --- 0.30964 0.31377 0.31863 0.32396 0.32466 Eigenvalues --- 0.32561 0.32584 0.32711 0.32725 0.32797 Eigenvalues --- 0.32817 0.32899 0.32902 0.32927 0.32976 Eigenvalues --- 0.33137 0.33148 0.33195 0.33232 0.35164 Eigenvalues --- 0.37498 0.39472 0.42321 0.63523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.82802890D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35904 -0.35904 Iteration 1 RMS(Cart)= 0.03803962 RMS(Int)= 0.00083493 Iteration 2 RMS(Cart)= 0.00113556 RMS(Int)= 0.00026542 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00026542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89786 0.00120 0.00022 0.00002 0.00082 2.89868 R2 2.88691 -0.00003 -0.00038 0.00118 0.00100 2.88791 R3 2.98305 0.00195 -0.00119 0.01012 0.00884 2.99189 R4 2.07262 0.00168 0.00466 0.00907 0.01373 2.08635 R5 2.78134 0.00027 0.00103 -0.00121 0.00010 2.78144 R6 2.53928 0.00000 -0.00150 0.00318 0.00177 2.54105 R7 2.92403 -0.00007 -0.00043 0.00195 0.00132 2.92535 R8 2.09289 -0.00057 -0.00230 -0.00202 -0.00432 2.08857 R9 2.09283 0.00074 0.00250 0.00328 0.00578 2.09861 R10 2.91092 -0.00009 0.00054 0.00324 0.00356 2.91447 R11 2.09107 0.00005 -0.00182 -0.00012 -0.00194 2.08913 R12 2.08773 0.00016 0.00082 0.00032 0.00114 2.08887 R13 2.91311 -0.00023 -0.00063 -0.00012 -0.00105 2.91207 R14 2.08910 0.00019 -0.00017 0.00020 0.00004 2.08914 R15 2.09320 -0.00023 0.00040 -0.00097 -0.00057 2.09263 R16 2.08881 -0.00063 -0.00324 -0.00213 -0.00537 2.08344 R17 2.09043 0.00101 0.00188 0.00467 0.00656 2.09699 R18 2.92170 -0.00239 -0.00064 -0.00988 -0.01078 2.91092 R19 2.87573 0.00158 -0.00073 0.01322 0.01264 2.88838 R20 2.07845 0.00208 -0.00667 0.01020 0.00353 2.08198 R21 2.78089 0.00036 0.00091 -0.00113 -0.00029 2.78060 R22 2.91968 -0.00072 -0.00021 0.00122 0.00088 2.92056 R23 2.08837 0.00049 0.00076 0.00248 0.00324 2.09161 R24 2.10097 -0.00049 -0.00105 -0.00246 -0.00352 2.09745 R25 2.91199 -0.00097 -0.00155 -0.00168 -0.00331 2.90868 R26 2.09035 0.00033 0.00220 0.00147 0.00367 2.09402 R27 2.08321 0.00048 -0.00110 0.00135 0.00025 2.08346 R28 2.92235 -0.00044 -0.00099 -0.00164 -0.00254 2.91981 R29 2.08435 0.00081 0.00060 0.00284 0.00344 2.08779 R30 2.09347 -0.00013 -0.00058 -0.00087 -0.00144 2.09202 R31 2.09087 0.00067 -0.00003 0.00348 0.00345 2.09432 R32 2.09160 -0.00048 -0.00185 -0.00105 -0.00290 2.08871 A1 1.90345 0.00058 0.00012 0.01986 0.01995 1.92341 A2 1.50138 -0.00113 -0.00134 -0.00491 -0.00662 1.49476 A3 2.02283 0.00003 0.00077 -0.01914 -0.01848 2.00435 A4 2.08365 0.00162 -0.00216 0.03884 0.03585 2.11950 A5 1.94301 -0.00077 -0.00481 -0.01804 -0.02265 1.92036 A6 1.97240 -0.00027 0.00821 -0.01270 -0.00411 1.96829 A7 2.15368 -0.00137 -0.00652 -0.00873 -0.01587 2.13781 A8 1.64757 -0.00016 0.00218 0.00225 0.00374 1.65131 A9 2.44945 0.00163 0.00985 0.01509 0.02421 2.47366 A10 1.87914 0.00085 0.00100 0.00324 0.00465 1.88379 A11 1.94943 -0.00034 0.00313 0.00292 0.00572 1.95516 A12 1.93213 -0.00021 -0.00237 -0.00680 -0.00919 1.92294 A13 1.93054 -0.00019 0.00242 0.00067 0.00302 1.93356 A14 1.91709 -0.00026 -0.00519 0.00023 -0.00523 1.91186 A15 1.85602 0.00012 0.00089 -0.00040 0.00059 1.85661 A16 1.96879 -0.00006 -0.00274 -0.00079 -0.00382 1.96497 A17 1.90408 -0.00005 0.00100 0.00075 0.00176 1.90584 A18 1.90859 0.00011 -0.00039 -0.00026 -0.00050 1.90809 A19 1.91036 0.00028 0.00060 -0.00182 -0.00100 1.90935 A20 1.91084 -0.00028 0.00014 0.00142 0.00151 1.91235 A21 1.85788 0.00001 0.00166 0.00079 0.00240 1.86028 A22 1.97860 -0.00015 -0.00257 -0.00653 -0.00926 1.96934 A23 1.90821 -0.00004 -0.00044 0.00239 0.00197 1.91018 A24 1.90449 0.00013 -0.00017 0.00133 0.00125 1.90575 A25 1.90560 0.00026 0.00079 0.00218 0.00307 1.90866 A26 1.90755 -0.00011 0.00183 0.00110 0.00290 1.91045 A27 1.85535 -0.00008 0.00078 -0.00007 0.00067 1.85602 A28 1.90756 0.00020 -0.00053 -0.00240 -0.00267 1.90489 A29 1.93477 -0.00012 -0.00008 0.00183 0.00161 1.93638 A30 1.92177 0.00008 -0.00148 0.00032 -0.00125 1.92052 A31 1.92103 0.00003 0.00511 0.00507 0.01013 1.93116 A32 1.92120 -0.00019 -0.00327 -0.00278 -0.00619 1.91502 A33 1.85717 -0.00001 0.00027 -0.00200 -0.00165 1.85551 A34 1.48690 0.00042 0.00202 0.00277 0.00453 1.49144 A35 2.12760 0.00010 -0.01903 0.01738 -0.00162 2.12598 A36 1.93439 0.00039 0.00650 -0.00246 0.00370 1.93809 A37 1.95885 0.00009 -0.00150 0.01055 0.00894 1.96780 A38 1.97354 0.00002 0.01231 -0.00117 0.01110 1.98465 A39 1.94097 -0.00073 0.00227 -0.02059 -0.01850 1.92247 A40 1.64585 0.00086 -0.00110 0.00106 -0.00024 1.64561 A41 2.47787 -0.00067 -0.00025 0.00135 0.00064 2.47851 A42 2.14813 -0.00019 -0.00156 -0.00283 -0.00498 2.14315 A43 1.87979 0.00034 0.00047 0.01040 0.01012 1.88991 A44 1.95718 -0.00008 0.00024 -0.00820 -0.00766 1.94952 A45 1.91746 0.00000 0.00115 0.00339 0.00440 1.92186 A46 1.94408 -0.00050 -0.00691 -0.01358 -0.02030 1.92377 A47 1.91715 0.00011 0.00474 0.00740 0.01224 1.92939 A48 1.84838 0.00013 0.00056 0.00077 0.00135 1.84973 A49 1.93300 0.00038 0.00635 0.01454 0.02039 1.95339 A50 1.91259 -0.00030 -0.00295 -0.00348 -0.00625 1.90633 A51 1.92519 -0.00004 -0.00136 -0.00591 -0.00713 1.91806 A52 1.91068 -0.00003 -0.00279 -0.00250 -0.00524 1.90544 A53 1.92700 -0.00023 -0.00098 -0.00559 -0.00629 1.92072 A54 1.85370 0.00021 0.00143 0.00233 0.00361 1.85731 A55 1.98132 -0.00030 0.00194 0.00464 0.00602 1.98734 A56 1.91571 -0.00021 -0.00448 -0.00388 -0.00817 1.90754 A57 1.89993 0.00021 0.00189 -0.00116 0.00085 1.90078 A58 1.90982 0.00035 -0.00081 -0.00151 -0.00215 1.90767 A59 1.90110 -0.00006 0.00054 -0.00004 0.00064 1.90174 A60 1.85137 0.00004 0.00094 0.00182 0.00268 1.85405 A61 1.95364 0.00011 0.00038 0.00024 0.00038 1.95401 A62 1.92708 0.00013 -0.00359 0.00159 -0.00193 1.92516 A63 1.91344 0.00000 0.00147 0.00282 0.00432 1.91775 A64 1.90620 -0.00021 0.00055 -0.00548 -0.00483 1.90137 A65 1.91314 -0.00002 0.00196 0.00325 0.00522 1.91836 A66 1.84732 -0.00002 -0.00078 -0.00256 -0.00336 1.84396 D1 -0.86971 0.00067 -0.00628 0.02613 0.02042 -0.84928 D2 2.05047 0.00131 0.01255 0.05772 0.06936 2.11984 D3 -2.95991 -0.00072 -0.00352 -0.01579 -0.01801 -2.97792 D4 -0.03972 -0.00008 0.01532 0.01580 0.03092 -0.00880 D5 1.33897 0.00014 -0.01214 0.00351 -0.00790 1.33107 D6 -2.02403 0.00079 0.00670 0.03510 0.04104 -1.98299 D7 0.87274 0.00015 0.00558 -0.01447 -0.00906 0.86368 D8 2.99319 0.00024 0.01156 -0.00855 0.00288 2.99607 D9 -1.23965 0.00021 0.01093 -0.00970 0.00104 -1.23861 D10 2.55409 -0.00021 0.00314 0.00749 0.01085 2.56494 D11 -1.60864 -0.00012 0.00911 0.01341 0.02278 -1.58586 D12 0.44170 -0.00015 0.00848 0.01226 0.02095 0.46265 D13 -1.38089 0.00024 0.00818 0.00891 0.01695 -1.36393 D14 0.73957 0.00033 0.01416 0.01483 0.02889 0.76845 D15 2.78990 0.00030 0.01353 0.01368 0.02706 2.81696 D16 0.03454 0.00009 -0.01336 -0.01359 -0.02686 0.00768 D17 2.01134 0.00049 -0.01749 0.00381 -0.01359 1.99776 D18 -1.93564 -0.00011 -0.02759 -0.01321 -0.04079 -1.97642 D19 -1.87948 -0.00013 -0.01245 -0.03866 -0.05123 -1.93071 D20 0.09732 0.00026 -0.01657 -0.02126 -0.03796 0.05937 D21 2.43353 -0.00034 -0.02667 -0.03827 -0.06516 2.36837 D22 2.06782 -0.00040 -0.01204 -0.03840 -0.05043 2.01739 D23 -2.23856 -0.00001 -0.01616 -0.02100 -0.03716 -2.27572 D24 0.09765 -0.00061 -0.02627 -0.03802 -0.06436 0.03328 D25 0.80950 -0.00038 0.00833 -0.01311 -0.00496 0.80454 D26 2.93222 -0.00026 0.01388 -0.00833 0.00553 2.93776 D27 -1.28625 -0.00047 0.01547 -0.01141 0.00391 -1.28234 D28 -1.98188 -0.00071 -0.01734 -0.05778 -0.07534 -2.05722 D29 0.14084 -0.00059 -0.01180 -0.05300 -0.06485 0.07600 D30 2.20555 -0.00080 -0.01021 -0.05608 -0.06647 2.13908 D31 0.04057 0.00014 -0.01568 -0.01587 -0.03153 0.00904 D32 -2.92524 0.00004 0.01368 -0.01224 0.00137 -2.92388 D33 2.89077 0.00014 0.00366 0.01903 0.02396 2.91473 D34 -0.07505 0.00004 0.03302 0.02266 0.05685 -0.01819 D35 -0.80903 -0.00055 -0.00858 -0.01739 -0.02619 -0.83523 D36 1.31789 -0.00028 -0.00894 -0.01970 -0.02877 1.28912 D37 -2.93979 -0.00023 -0.00661 -0.01848 -0.02518 -2.96498 D38 -2.94348 -0.00057 -0.01452 -0.02349 -0.03820 -2.98168 D39 -0.81655 -0.00029 -0.01487 -0.02580 -0.04078 -0.85734 D40 1.20895 -0.00025 -0.01255 -0.02458 -0.03719 1.17175 D41 1.29621 -0.00044 -0.01392 -0.02354 -0.03755 1.25865 D42 -2.86005 -0.00016 -0.01428 -0.02585 -0.04013 -2.90019 D43 -0.83455 -0.00012 -0.01195 -0.02463 -0.03654 -0.87110 D44 0.98794 0.00001 0.00453 0.01807 0.02251 1.01045 D45 3.11838 0.00020 0.00345 0.01815 0.02156 3.13993 D46 -1.14231 0.00015 0.00405 0.02013 0.02416 -1.11815 D47 -1.13544 -0.00009 0.00467 0.01894 0.02354 -1.11190 D48 0.99500 0.00011 0.00360 0.01901 0.02259 1.01759 D49 3.01750 0.00006 0.00420 0.02100 0.02519 3.04268 D50 3.11743 -0.00010 0.00226 0.01821 0.02036 3.13779 D51 -1.03532 0.00010 0.00118 0.01829 0.01941 -1.01591 D52 0.98718 0.00005 0.00178 0.02028 0.02201 1.00919 D53 -1.00902 0.00008 -0.00342 0.00483 0.00136 -1.00766 D54 -3.13776 0.00008 -0.00623 0.00086 -0.00543 3.14000 D55 1.10372 0.00018 -0.00768 0.00194 -0.00572 1.09800 D56 -3.14091 0.00005 -0.00167 0.00462 0.00291 -3.13800 D57 1.01353 0.00005 -0.00448 0.00065 -0.00387 1.00966 D58 -1.02818 0.00015 -0.00594 0.00174 -0.00416 -1.03234 D59 1.11953 0.00006 -0.00405 0.00288 -0.00124 1.11829 D60 -1.00922 0.00006 -0.00686 -0.00108 -0.00802 -1.01724 D61 -3.05092 0.00016 -0.00832 0.00000 -0.00831 -3.05924 D62 -0.03944 -0.00012 0.01522 0.01558 0.03068 -0.00876 D63 2.97323 -0.00015 -0.00622 0.01339 0.00732 2.98055 D64 -2.17897 -0.00043 0.03544 -0.00631 0.02896 -2.15002 D65 0.83370 -0.00045 0.01400 -0.00849 0.00560 0.83930 D66 1.89118 0.00048 0.02374 0.01398 0.03752 1.92870 D67 -1.37934 0.00045 0.00230 0.01180 0.01417 -1.36517 D68 -2.16902 -0.00034 0.00389 0.00180 0.00570 -2.16332 D69 -0.04140 -0.00044 0.00231 -0.00393 -0.00157 -0.04297 D70 1.98727 -0.00039 0.00014 -0.00445 -0.00423 1.98304 D71 -0.44984 0.00031 -0.00453 0.02144 0.01689 -0.43295 D72 1.67778 0.00021 -0.00611 0.01570 0.00962 1.68740 D73 -2.57674 0.00026 -0.00828 0.01518 0.00696 -2.56978 D74 1.78060 -0.00019 0.01252 0.01153 0.02385 1.80445 D75 -2.37497 -0.00029 0.01094 0.00579 0.01658 -2.35839 D76 -0.34630 -0.00024 0.00878 0.00527 0.01392 -0.33238 D77 2.76545 -0.00009 -0.05496 -0.02756 -0.08235 2.68310 D78 -1.37277 -0.00053 -0.06318 -0.04272 -0.10578 -1.47855 D79 0.67773 -0.00042 -0.06159 -0.04464 -0.10602 0.57172 D80 -0.16650 -0.00025 -0.01999 -0.02363 -0.04370 -0.21021 D81 1.97846 -0.00069 -0.02821 -0.03878 -0.06713 1.91133 D82 -2.25422 -0.00058 -0.02662 -0.04071 -0.06737 -2.32159 D83 -0.78041 0.00001 0.01686 0.03621 0.05332 -0.72709 D84 1.32929 0.00001 0.01556 0.04013 0.05573 1.38502 D85 -2.91908 0.00007 0.01474 0.03746 0.05235 -2.86673 D86 -2.93339 0.00019 0.02072 0.04809 0.06898 -2.86441 D87 -0.82369 0.00020 0.01942 0.05201 0.07140 -0.75229 D88 1.21113 0.00026 0.01860 0.04934 0.06801 1.27914 D89 1.30750 0.00027 0.02119 0.05074 0.07211 1.37961 D90 -2.86599 0.00027 0.01989 0.05467 0.07452 -2.79146 D91 -0.83117 0.00033 0.01906 0.05199 0.07114 -0.76003 D92 1.14502 -0.00035 -0.01002 -0.02573 -0.03579 1.10922 D93 -2.99482 -0.00027 -0.01306 -0.02732 -0.04047 -3.03529 D94 -0.97550 -0.00022 -0.01333 -0.02794 -0.04128 -1.01678 D95 -0.96581 -0.00020 -0.00862 -0.02906 -0.03760 -1.00341 D96 1.17753 -0.00012 -0.01166 -0.03065 -0.04227 1.13526 D97 -3.08633 -0.00007 -0.01193 -0.03126 -0.04308 -3.12941 D98 -3.00056 -0.00030 -0.00812 -0.02715 -0.03528 -3.03584 D99 -0.85721 -0.00022 -0.01115 -0.02874 -0.03996 -0.89716 D100 1.16211 -0.00017 -0.01143 -0.02936 -0.04077 1.12135 D101 -0.44544 -0.00018 0.00435 -0.00855 -0.00415 -0.44959 D102 -2.58498 -0.00027 0.00827 -0.00688 0.00141 -2.58357 D103 1.68163 -0.00012 0.00781 -0.00254 0.00526 1.68690 D104 -2.59202 0.00005 0.00940 -0.00564 0.00384 -2.58818 D105 1.55162 -0.00005 0.01332 -0.00397 0.00940 1.56101 D106 -0.46495 0.00010 0.01286 0.00037 0.01325 -0.45170 D107 1.67443 -0.00016 0.00843 -0.00696 0.00146 1.67589 D108 -0.46512 -0.00025 0.01234 -0.00529 0.00702 -0.45810 D109 -2.48169 -0.00010 0.01188 -0.00096 0.01087 -2.47082 Item Value Threshold Converged? Maximum Force 0.002388 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.237298 0.001800 NO RMS Displacement 0.037930 0.001200 NO Predicted change in Energy=-6.113507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837454 1.443194 0.224789 2 6 0 -0.004492 2.087198 -0.883941 3 6 0 0.599374 2.758055 -2.046572 4 6 0 1.723579 1.844853 -2.593037 5 6 0 2.661910 1.331139 -1.482074 6 6 0 1.916200 0.548192 -0.384082 7 6 0 -0.531188 0.845819 0.750725 8 6 0 -1.168180 1.573025 -0.448536 9 6 0 -2.569410 1.371728 -0.849963 10 6 0 -3.119987 0.143958 -0.089700 11 6 0 -2.096422 -1.004276 -0.034620 12 6 0 -0.808973 -0.657181 0.745976 13 1 0 -0.146175 2.975631 -2.832913 14 1 0 1.269836 0.983966 -3.117601 15 1 0 3.440932 0.685560 -1.927648 16 1 0 2.619592 0.197126 0.388912 17 1 0 -3.188669 2.263741 -0.635700 18 1 0 -3.386489 0.443796 0.943248 19 1 0 -2.569694 -1.893765 0.418625 20 1 0 0.043205 -1.204332 0.295787 21 1 0 1.029535 3.736083 -1.743730 22 1 0 2.311454 2.399635 -3.347018 23 1 0 3.192001 2.190386 -1.027136 24 1 0 1.453866 -0.361106 -0.820907 25 1 0 -0.886587 -1.028326 1.784199 26 1 0 -1.823857 -1.291750 -1.068365 27 1 0 -4.052753 -0.203602 -0.563722 28 1 0 -2.633116 1.211682 -1.946436 29 1 0 1.293405 2.155821 0.934151 30 1 0 -0.802821 1.278882 1.726681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533916 0.000000 3 C 2.635266 1.471874 0.000000 4 C 2.981056 2.442533 1.548030 0.000000 5 C 2.500915 2.835328 2.570759 1.542273 0.000000 6 C 1.528216 2.511465 3.062908 2.568642 1.540999 7 C 1.583239 2.119095 3.572071 4.154851 3.926423 8 C 2.119621 1.344664 2.661252 3.610407 3.974455 9 C 3.573083 2.663054 3.659914 4.657457 5.269528 10 C 4.177112 3.756769 4.949395 5.711381 6.064523 11 C 3.829495 3.828150 5.046821 5.408830 5.494634 12 C 2.719180 3.291723 4.630941 4.880882 4.578718 13 H 3.558852 2.146597 1.105221 2.198221 3.523416 14 H 3.401385 2.798262 2.178076 1.105521 2.175626 15 H 3.461949 3.863270 3.519067 2.176237 1.105524 16 H 2.180742 3.475390 4.070776 3.522764 2.188233 17 H 4.198024 3.198715 4.072368 5.304415 5.984594 18 H 4.399622 4.180586 5.493808 6.370327 6.576678 19 H 4.773000 4.911722 6.144886 6.440463 6.432911 20 H 2.765008 3.496885 4.636430 4.523991 4.055492 21 H 3.028086 2.127738 1.110536 2.186269 2.918368 22 H 3.980610 3.395286 2.179642 1.105381 2.177732 23 H 2.769386 3.201362 2.843099 2.174329 1.107372 24 H 2.174613 2.850434 3.458551 2.842437 2.181789 25 H 3.393006 4.195659 5.587448 5.850497 5.369120 26 H 4.029236 3.842056 4.819737 4.974656 5.212754 27 H 5.219944 4.662480 5.710739 6.456028 6.948776 28 H 4.100326 2.967337 3.584730 4.449695 5.316691 29 H 1.104048 2.234884 3.119147 3.566905 2.896732 30 H 2.230063 2.847114 4.288537 5.036168 4.722627 6 7 8 9 10 6 C 0.000000 7 C 2.714051 0.000000 8 C 3.250821 1.540394 0.000000 9 C 4.584316 2.644453 1.471431 0.000000 10 C 5.060953 2.810837 2.445516 1.545495 0.000000 11 C 4.316643 2.547464 2.770458 2.556149 1.539208 12 C 3.186930 1.528463 2.555330 3.124521 2.584756 13 H 4.017789 4.186501 2.949076 3.518048 4.938335 14 H 2.842502 4.269276 3.662624 4.475751 5.398551 15 H 2.173999 4.793443 4.921308 6.144627 6.834987 16 H 1.102509 3.237147 4.116021 5.462622 5.759745 17 H 5.391299 3.315853 2.143478 1.106832 2.190049 18 H 5.467286 2.889885 2.851862 2.178137 1.108110 19 H 5.170178 3.430906 3.838599 3.503250 2.171067 20 H 2.653615 2.177158 3.120125 3.843773 3.460097 21 H 3.577355 4.124535 3.344592 4.397886 5.732165 22 H 3.516114 5.223643 4.603513 5.578056 6.723002 23 H 2.176692 4.339445 4.441519 5.821980 6.701332 24 H 1.109681 2.804840 3.279427 4.380674 4.659387 25 H 3.878461 2.169515 3.439684 3.940934 3.142264 26 H 4.223938 3.090191 3.003504 2.774467 2.167717 27 H 6.018792 3.902624 3.389754 2.182637 1.102518 28 H 4.855661 3.438987 2.126102 1.109922 2.196485 29 H 2.170273 2.253639 2.882859 4.326569 4.957206 30 H 3.518850 1.101735 2.225214 3.125468 3.155400 11 12 13 14 15 11 C 0.000000 12 C 1.545098 0.000000 13 H 5.241523 5.142478 0.000000 14 H 4.978912 4.684234 2.460256 0.000000 15 H 6.091090 5.197395 4.351007 2.493731 0.000000 16 H 4.885031 3.551393 5.074417 3.838827 2.505916 17 H 3.497748 4.012950 3.819856 5.260791 6.936237 18 H 2.171961 2.809743 5.582940 6.201906 7.410409 19 H 1.104812 2.176335 6.336952 5.960556 6.948780 20 H 2.174211 1.108266 5.224626 4.236094 4.478828 21 H 5.929896 5.373967 1.773951 3.085355 3.892859 22 H 6.479811 5.986133 2.576046 1.772489 2.495673 23 H 6.257665 5.221146 3.875675 3.085484 1.771268 24 H 3.692757 2.768253 4.212138 2.667938 2.503760 25 H 2.184578 1.105295 6.156103 5.720762 5.953371 26 H 1.107051 2.173592 4.913124 4.353066 5.689123 27 H 2.179050 3.527485 5.524319 6.021841 7.668521 28 H 2.975491 3.750897 3.175254 4.081239 6.096820 29 H 4.734517 3.516872 4.115246 4.217878 3.868260 30 H 3.160442 2.170291 4.909179 5.277306 5.631660 16 17 18 19 20 16 H 0.000000 17 H 6.249529 0.000000 18 H 6.036649 2.417522 0.000000 19 H 5.594765 4.333542 2.531121 0.000000 20 H 2.934369 4.831171 3.859836 2.705116 0.000000 21 H 4.427263 4.603126 6.128643 7.023206 5.435088 22 H 4.347777 6.133601 7.395826 7.512586 5.603888 23 H 2.511160 6.393086 7.085867 7.208859 4.815511 24 H 1.770367 5.336408 5.214321 4.480460 1.986957 25 H 3.967600 4.689690 3.020571 2.333801 1.763763 26 H 4.907611 3.832940 3.082293 1.769134 2.313974 27 H 6.751909 2.615263 1.770308 2.453797 4.303149 28 H 5.837303 1.770168 3.083422 3.904015 4.245867 29 H 2.427456 4.750270 4.983224 5.620360 3.641585 30 H 3.830500 3.499009 2.826035 3.859863 2.988239 21 22 23 24 25 21 H 0.000000 22 H 2.449478 0.000000 23 H 2.752989 2.490181 0.000000 24 H 4.221210 3.839060 3.094148 0.000000 25 H 6.230361 6.950379 5.907503 3.565035 0.000000 26 H 5.820401 5.993277 6.106210 3.416255 3.014131 27 H 6.537827 7.417998 7.644108 5.514871 4.027097 28 H 4.452943 5.274622 5.977873 4.521493 4.688884 29 H 3.120561 4.407298 2.729928 3.072605 3.951422 30 H 4.630240 6.057823 4.936897 3.777883 2.309445 26 27 28 29 30 26 H 0.000000 27 H 2.531148 0.000000 28 H 2.773640 2.435219 0.000000 29 H 5.060943 6.032570 4.960519 0.000000 30 H 3.932296 4.243320 4.104423 2.406510 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 -0.778875 -0.691640 -0.954029 2 6 0 -0.661433 0.780488 -0.539366 3 6 0 -1.826667 1.582789 -0.133219 4 6 0 -2.663784 0.739260 0.858796 5 6 0 -2.910719 -0.696834 0.353560 6 6 0 -1.604596 -1.465068 0.073317 7 6 0 0.803928 -0.702594 -0.918509 8 6 0 0.682523 0.773804 -0.496225 9 6 0 1.831845 1.567340 -0.033118 10 6 0 3.011342 0.604136 0.230658 11 6 0 2.553234 -0.686436 0.933313 12 6 0 1.581282 -1.544567 0.092927 13 1 0 -1.528992 2.544213 0.323473 14 1 0 -2.142955 0.701218 1.833201 15 1 0 -3.509315 -1.251524 1.099338 16 1 0 -1.822518 -2.485209 -0.283541 17 1 0 2.123801 2.335828 -0.774243 18 1 0 3.491672 0.342927 -0.733168 19 1 0 3.438639 -1.291621 1.198675 20 1 0 0.882389 -2.068608 0.774969 21 1 0 -2.445468 1.835693 -1.020019 22 1 0 -3.632592 1.240353 1.038196 23 1 0 -3.521230 -0.658044 -0.569502 24 1 0 -1.028711 -1.580576 1.014808 25 1 0 2.139708 -2.341297 -0.431535 26 1 0 2.062943 -0.419700 1.889362 27 1 0 3.781502 1.110792 0.835390 28 1 0 1.566067 2.120223 0.891873 29 1 0 -1.184787 -0.857111 -1.967329 30 1 0 1.221361 -0.841620 -1.928579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7829520 0.6937143 0.5845379 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 418.7043006788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001978 0.000821 0.004617 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) = 0.869861967391E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 0.002657760 -0.002150015 0.001051894 2 6 -0.002346804 -0.000757863 -0.001373572 3 6 0.001336925 0.000328866 0.000596866 4 6 0.000380517 0.000664906 0.001099432 5 6 -0.000527100 0.000704079 -0.000509500 6 6 -0.003635866 -0.000075157 -0.000513655 7 6 0.001912954 -0.000679672 -0.000488209 8 6 0.002542616 -0.001770871 0.001186230 9 6 -0.000077954 -0.000341113 -0.000287016 10 6 0.000806452 0.000752034 0.000896040 11 6 0.000151660 0.000626290 -0.000016257 12 6 0.000988664 0.002248082 -0.001673133 13 1 0.000077996 -0.000358525 -0.000486175 14 1 -0.000335229 -0.000298533 -0.000103493 15 1 -0.000005596 0.000188304 -0.000178956 16 1 0.000308429 0.000156992 0.000240159 17 1 -0.000012921 0.000573224 0.000190017 18 1 -0.000193324 -0.000067039 -0.000467298 19 1 0.000004485 -0.000351390 0.000037462 20 1 -0.000091987 0.000301819 0.000130451 21 1 -0.000661763 0.000028848 -0.000127537 22 1 -0.000144057 -0.000368942 0.000043351 23 1 0.000012846 -0.000361410 0.000047006 24 1 0.000281981 0.000349837 0.000404915 25 1 -0.000132929 0.000689635 -0.000067599 26 1 0.000002247 0.000140279 -0.000225083 27 1 -0.000442439 -0.000337036 -0.000554773 28 1 -0.000345149 -0.000122246 0.000287745 29 1 -0.001715970 -0.000322191 0.000085780 30 1 -0.000796444 0.000608809 0.000774911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003635866 RMS 0.000913109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003260882 RMS 0.000505523 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -5.07D-04 DEPred=-6.11D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 4.0983D+00 1.2400D+00 Trust test= 8.29D-01 RLast= 4.13D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00318 0.00488 0.00550 0.00649 0.00782 Eigenvalues --- 0.01296 0.01447 0.01956 0.02084 0.02527 Eigenvalues --- 0.02569 0.03130 0.03275 0.03808 0.04012 Eigenvalues --- 0.04155 0.04217 0.04331 0.04359 0.04790 Eigenvalues --- 0.04803 0.05055 0.05185 0.05408 0.05653 Eigenvalues --- 0.05938 0.06055 0.06514 0.07108 0.07858 Eigenvalues --- 0.07944 0.08189 0.08277 0.08290 0.08359 Eigenvalues --- 0.08434 0.08446 0.08526 0.08758 0.08866 Eigenvalues --- 0.09014 0.09255 0.10473 0.11869 0.12194 Eigenvalues --- 0.12244 0.13205 0.15918 0.17957 0.18865 Eigenvalues --- 0.19046 0.20741 0.21358 0.27048 0.27645 Eigenvalues --- 0.27755 0.27984 0.28163 0.28395 0.30901 Eigenvalues --- 0.31171 0.31702 0.31756 0.32299 0.32503 Eigenvalues --- 0.32561 0.32645 0.32714 0.32721 0.32804 Eigenvalues --- 0.32893 0.32898 0.32906 0.32927 0.32983 Eigenvalues --- 0.33134 0.33151 0.33208 0.33265 0.36223 Eigenvalues --- 0.37284 0.39131 0.42266 0.63885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.12443911D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78222 0.39623 -0.17845 Iteration 1 RMS(Cart)= 0.01850183 RMS(Int)= 0.00017774 Iteration 2 RMS(Cart)= 0.00022392 RMS(Int)= 0.00008921 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89868 0.00074 -0.00007 0.00425 0.00415 2.90284 R2 2.88791 -0.00243 -0.00041 -0.00495 -0.00534 2.88257 R3 2.99189 -0.00298 -0.00252 -0.00396 -0.00660 2.98529 R4 2.08635 -0.00086 -0.00067 -0.00176 -0.00243 2.08392 R5 2.78144 -0.00017 0.00049 -0.00057 -0.00001 2.78143 R6 2.54105 -0.00171 -0.00113 -0.00241 -0.00341 2.53764 R7 2.92535 -0.00093 -0.00050 -0.00220 -0.00271 2.92264 R8 2.08857 0.00022 -0.00020 0.00023 0.00003 2.08860 R9 2.09861 -0.00027 -0.00002 -0.00026 -0.00027 2.09834 R10 2.91447 -0.00103 -0.00051 -0.00321 -0.00371 2.91076 R11 2.08913 0.00042 -0.00048 0.00171 0.00123 2.09036 R12 2.08887 -0.00029 0.00016 -0.00067 -0.00051 2.08836 R13 2.91207 0.00019 -0.00009 0.00043 0.00025 2.91232 R14 2.08914 -0.00004 -0.00009 0.00033 0.00023 2.08937 R15 2.09263 -0.00025 0.00032 -0.00110 -0.00078 2.09185 R16 2.08344 0.00032 -0.00044 0.00088 0.00044 2.08388 R17 2.09699 -0.00056 -0.00049 -0.00003 -0.00053 2.09647 R18 2.91092 -0.00124 0.00203 -0.00506 -0.00295 2.90798 R19 2.88838 -0.00326 -0.00312 -0.00487 -0.00798 2.88040 R20 2.08198 0.00112 -0.00409 0.00617 0.00208 2.08406 R21 2.78060 0.00004 0.00052 0.00012 0.00060 2.78120 R22 2.92056 -0.00099 -0.00029 -0.00172 -0.00207 2.91849 R23 2.09161 0.00051 -0.00033 0.00181 0.00148 2.09309 R24 2.09745 -0.00025 0.00024 -0.00128 -0.00104 2.09641 R25 2.90868 -0.00026 -0.00005 -0.00068 -0.00069 2.90799 R26 2.09402 -0.00041 0.00029 -0.00101 -0.00072 2.09331 R27 2.08346 0.00072 -0.00060 0.00292 0.00232 2.08578 R28 2.91981 -0.00005 0.00006 0.00011 0.00018 2.91999 R29 2.08779 0.00030 -0.00045 0.00199 0.00154 2.08933 R30 2.09202 0.00017 0.00003 0.00042 0.00044 2.09247 R31 2.09432 -0.00027 -0.00077 0.00086 0.00009 2.09441 R32 2.08871 -0.00029 -0.00029 -0.00069 -0.00098 2.08773 A1 1.92341 -0.00031 -0.00429 -0.00182 -0.00597 1.91744 A2 1.49476 -0.00001 0.00078 -0.00181 -0.00100 1.49375 A3 2.00435 -0.00007 0.00441 -0.00399 0.00041 2.00476 A4 2.11950 -0.00043 -0.00888 0.00325 -0.00578 2.11372 A5 1.92036 0.00109 0.00254 0.00895 0.01146 1.93182 A6 1.96829 -0.00057 0.00497 -0.00784 -0.00270 1.96559 A7 2.13781 0.00008 0.00022 -0.00087 -0.00086 2.13695 A8 1.65131 -0.00072 0.00027 -0.00143 -0.00147 1.64984 A9 2.47366 0.00064 -0.00038 0.00462 0.00421 2.47787 A10 1.88379 -0.00055 -0.00051 -0.00195 -0.00235 1.88144 A11 1.95516 0.00038 0.00031 -0.00017 0.00001 1.95517 A12 1.92294 0.00001 0.00082 0.00024 0.00106 1.92400 A13 1.93356 -0.00034 0.00054 -0.00628 -0.00573 1.92783 A14 1.91186 0.00065 -0.00144 0.00869 0.00713 1.91900 A15 1.85661 -0.00012 0.00031 -0.00020 0.00016 1.85677 A16 1.96497 0.00036 -0.00053 0.00184 0.00126 1.96623 A17 1.90584 -0.00024 0.00011 -0.00380 -0.00369 1.90215 A18 1.90809 0.00002 -0.00008 0.00332 0.00326 1.91135 A19 1.90935 -0.00012 0.00052 -0.00250 -0.00192 1.90744 A20 1.91235 -0.00006 -0.00026 0.00216 0.00185 1.91420 A21 1.86028 0.00003 0.00030 -0.00122 -0.00092 1.85936 A22 1.96934 0.00001 0.00074 -0.00254 -0.00184 1.96750 A23 1.91018 -0.00025 -0.00065 -0.00131 -0.00195 1.90823 A24 1.90575 0.00025 -0.00036 0.00364 0.00330 1.90905 A25 1.90866 0.00016 -0.00028 0.00254 0.00228 1.91094 A26 1.91045 -0.00012 0.00028 -0.00102 -0.00075 1.90970 A27 1.85602 -0.00005 0.00024 -0.00124 -0.00101 1.85502 A28 1.90489 0.00005 0.00032 -0.00096 -0.00067 1.90422 A29 1.93638 -0.00010 -0.00039 -0.00184 -0.00225 1.93413 A30 1.92052 0.00005 -0.00046 0.00335 0.00288 1.92339 A31 1.93116 -0.00012 0.00034 -0.00277 -0.00241 1.92875 A32 1.91502 0.00010 -0.00028 0.00237 0.00206 1.91708 A33 1.85551 0.00003 0.00050 -0.00002 0.00049 1.85600 A34 1.49144 0.00044 0.00001 0.00236 0.00216 1.49360 A35 2.12598 -0.00090 -0.00911 -0.00205 -0.01107 2.11491 A36 1.93809 0.00028 0.00243 0.00559 0.00783 1.94592 A37 1.96780 -0.00057 -0.00269 -0.00649 -0.00921 1.95858 A38 1.98465 -0.00006 0.00370 -0.00399 -0.00030 1.98435 A39 1.92247 0.00068 0.00516 0.00319 0.00822 1.93069 A40 1.64561 0.00030 -0.00049 0.00095 0.00037 1.64598 A41 2.47851 -0.00094 -0.00026 -0.00158 -0.00209 2.47641 A42 2.14315 0.00065 0.00031 0.00282 0.00277 2.14592 A43 1.88991 -0.00037 -0.00197 0.00211 -0.00016 1.88975 A44 1.94952 -0.00002 0.00179 -0.00416 -0.00234 1.94718 A45 1.92186 0.00029 -0.00039 0.00327 0.00298 1.92484 A46 1.92377 0.00036 0.00099 -0.00034 0.00077 1.92454 A47 1.92939 -0.00022 -0.00031 -0.00128 -0.00154 1.92785 A48 1.84973 -0.00003 -0.00002 0.00033 0.00030 1.85003 A49 1.95339 -0.00074 -0.00128 0.00008 -0.00136 1.95204 A50 1.90633 0.00026 -0.00010 0.00225 0.00216 1.90849 A51 1.91806 0.00014 0.00088 -0.00318 -0.00224 1.91583 A52 1.90544 0.00026 -0.00025 0.00384 0.00368 1.90912 A53 1.92072 0.00022 0.00088 -0.00360 -0.00272 1.91800 A54 1.85731 -0.00011 -0.00008 0.00075 0.00064 1.85795 A55 1.98734 -0.00004 -0.00035 0.00261 0.00222 1.98956 A56 1.90754 0.00003 -0.00045 0.00049 0.00003 1.90757 A57 1.90078 0.00000 0.00075 -0.00213 -0.00135 1.89943 A58 1.90767 -0.00003 0.00007 -0.00014 -0.00002 1.90766 A59 1.90174 0.00005 0.00013 -0.00095 -0.00086 1.90088 A60 1.85405 0.00000 -0.00012 -0.00007 -0.00019 1.85387 A61 1.95401 0.00051 0.00011 0.00236 0.00236 1.95637 A62 1.92516 -0.00034 -0.00136 0.00073 -0.00063 1.92453 A63 1.91775 -0.00039 -0.00021 -0.00309 -0.00325 1.91450 A64 1.90137 0.00005 0.00133 -0.00242 -0.00104 1.90032 A65 1.91836 -0.00007 -0.00016 0.00108 0.00093 1.91929 A66 1.84396 0.00023 0.00034 0.00127 0.00160 1.84556 D1 -0.84928 -0.00072 -0.00757 -0.00356 -0.01098 -0.86026 D2 2.11984 -0.00064 -0.00887 0.00669 -0.00243 2.11741 D3 -2.97792 -0.00021 0.00218 -0.00610 -0.00358 -2.98150 D4 -0.00880 -0.00013 0.00088 0.00415 0.00497 -0.00383 D5 1.33107 0.00044 -0.00431 0.00390 -0.00016 1.33091 D6 -1.98299 0.00052 -0.00561 0.01415 0.00838 -1.97461 D7 0.86368 0.00037 0.00475 0.00543 0.01024 0.87392 D8 2.99607 0.00019 0.00512 0.00011 0.00532 3.00139 D9 -1.23861 0.00019 0.00520 0.00104 0.00634 -1.23227 D10 2.56494 -0.00004 -0.00080 0.00341 0.00247 2.56741 D11 -1.58586 -0.00022 -0.00043 -0.00191 -0.00244 -1.58830 D12 0.46265 -0.00022 -0.00035 -0.00098 -0.00142 0.46122 D13 -1.36393 -0.00012 0.00037 0.00530 0.00562 -1.35832 D14 0.76845 -0.00030 0.00075 -0.00002 0.00070 0.76916 D15 2.81696 -0.00030 0.00083 0.00091 0.00172 2.81868 D16 0.00768 0.00011 -0.00079 -0.00362 -0.00434 0.00334 D17 1.99776 -0.00046 -0.00573 -0.01023 -0.01593 1.98183 D18 -1.97642 -0.00002 -0.00483 -0.00069 -0.00553 -1.98195 D19 -1.93071 0.00055 0.00497 -0.00083 0.00419 -1.92652 D20 0.05937 -0.00002 0.00003 -0.00744 -0.00740 0.05197 D21 2.36837 0.00042 0.00093 0.00209 0.00300 2.37137 D22 2.01739 -0.00004 0.00500 -0.00963 -0.00462 2.01277 D23 -2.27572 -0.00061 0.00006 -0.01624 -0.01621 -2.29193 D24 0.03328 -0.00016 0.00096 -0.00671 -0.00581 0.02747 D25 0.80454 0.00014 0.00522 0.00000 0.00509 0.80963 D26 2.93776 -0.00042 0.00569 -0.00930 -0.00366 2.93410 D27 -1.28234 -0.00032 0.00684 -0.00950 -0.00276 -1.28511 D28 -2.05722 0.00025 0.00779 -0.01520 -0.00750 -2.06472 D29 0.07600 -0.00031 0.00826 -0.02450 -0.01625 0.05975 D30 2.13908 -0.00021 0.00940 -0.02470 -0.01534 2.12373 D31 0.00904 0.00013 -0.00092 -0.00426 -0.00511 0.00393 D32 -2.92388 -0.00005 0.00650 -0.01905 -0.01250 -2.93638 D33 2.91473 0.00006 -0.00340 0.00834 0.00532 2.92005 D34 -0.01819 -0.00012 0.00403 -0.00644 -0.00207 -0.02026 D35 -0.83523 0.00007 0.00144 -0.00130 0.00007 -0.83516 D36 1.28912 -0.00002 0.00182 -0.00592 -0.00413 1.28499 D37 -2.96498 -0.00011 0.00220 -0.00766 -0.00549 -2.97046 D38 -2.98168 0.00017 0.00110 0.00417 0.00518 -2.97650 D39 -0.85734 0.00009 0.00149 -0.00046 0.00099 -0.85635 D40 1.17175 -0.00001 0.00186 -0.00219 -0.00037 1.17138 D41 1.25865 0.00012 0.00126 0.00285 0.00407 1.26273 D42 -2.90019 0.00004 0.00164 -0.00177 -0.00012 -2.90031 D43 -0.87110 -0.00006 0.00202 -0.00351 -0.00148 -0.87258 D44 1.01045 -0.00008 -0.00265 0.00315 0.00049 1.01093 D45 3.13993 -0.00005 -0.00298 0.00374 0.00076 3.14070 D46 -1.11815 -0.00011 -0.00325 0.00357 0.00032 -1.11783 D47 -1.11190 0.00007 -0.00280 0.00852 0.00569 -1.10621 D48 1.01759 0.00010 -0.00313 0.00911 0.00597 1.02356 D49 3.04268 0.00004 -0.00340 0.00894 0.00553 3.04821 D50 3.13779 0.00014 -0.00331 0.01019 0.00684 -3.13855 D51 -1.01591 0.00018 -0.00364 0.01077 0.00712 -1.00879 D52 1.00919 0.00012 -0.00391 0.01060 0.00668 1.01587 D53 -1.00766 -0.00026 -0.00199 -0.00522 -0.00721 -1.01487 D54 3.14000 -0.00009 -0.00191 -0.00048 -0.00241 3.13759 D55 1.09800 -0.00012 -0.00257 -0.00025 -0.00282 1.09519 D56 -3.13800 -0.00007 -0.00146 -0.00365 -0.00511 3.14008 D57 1.00966 0.00010 -0.00138 0.00109 -0.00030 1.00935 D58 -1.03234 0.00008 -0.00205 0.00133 -0.00071 -1.03305 D59 1.11829 -0.00003 -0.00174 -0.00302 -0.00476 1.11352 D60 -1.01724 0.00014 -0.00166 0.00173 0.00004 -1.01720 D61 -3.05924 0.00012 -0.00232 0.00196 -0.00037 -3.05961 D62 -0.00876 -0.00014 0.00089 0.00410 0.00494 -0.00383 D63 2.98055 -0.00025 -0.00468 0.01423 0.00963 2.99018 D64 -2.15002 0.00076 0.01131 0.00643 0.01767 -2.13235 D65 0.83930 0.00064 0.00574 0.01656 0.02237 0.86166 D66 1.92870 0.00036 0.00362 0.01093 0.01444 1.94315 D67 -1.36517 0.00024 -0.00194 0.02105 0.01914 -1.34603 D68 -2.16332 0.00010 0.00069 0.01442 0.01515 -2.14817 D69 -0.04297 0.00027 0.00149 0.01345 0.01498 -0.02799 D70 1.98304 0.00012 0.00099 0.01360 0.01465 1.99769 D71 -0.43295 -0.00021 -0.00593 0.01186 0.00591 -0.42703 D72 1.68740 -0.00004 -0.00513 0.01089 0.00575 1.69315 D73 -2.56978 -0.00019 -0.00563 0.01105 0.00542 -2.56436 D74 1.80445 -0.00018 0.00103 0.00394 0.00489 1.80934 D75 -2.35839 -0.00001 0.00183 0.00298 0.00472 -2.35367 D76 -0.33238 -0.00016 0.00133 0.00313 0.00439 -0.32799 D77 2.68310 -0.00012 -0.00938 -0.01886 -0.02823 2.65487 D78 -1.47855 0.00007 -0.00837 -0.02050 -0.02886 -1.50741 D79 0.57172 0.00020 -0.00752 -0.02058 -0.02804 0.54368 D80 -0.21021 -0.00024 -0.00042 -0.03611 -0.03664 -0.24685 D81 1.91133 -0.00005 0.00060 -0.03775 -0.03728 1.87405 D82 -2.32159 0.00008 0.00144 -0.03784 -0.03646 -2.35804 D83 -0.72709 0.00009 -0.00323 0.03051 0.02726 -0.69984 D84 1.38502 0.00012 -0.00440 0.03692 0.03248 1.41751 D85 -2.86673 0.00022 -0.00408 0.03731 0.03323 -2.83350 D86 -2.86441 0.00013 -0.00472 0.03450 0.02978 -2.83463 D87 -0.75229 0.00015 -0.00590 0.04092 0.03500 -0.71729 D88 1.27914 0.00026 -0.00557 0.04131 0.03575 1.31488 D89 1.37961 0.00008 -0.00517 0.03508 0.02988 1.40949 D90 -2.79146 0.00011 -0.00634 0.04150 0.03511 -2.75636 D91 -0.76003 0.00021 -0.00602 0.04189 0.03585 -0.72418 D92 1.10922 0.00010 0.00281 -0.00671 -0.00399 1.10523 D93 -3.03529 0.00005 0.00232 -0.00471 -0.00244 -3.03773 D94 -1.01678 0.00006 0.00236 -0.00570 -0.00339 -1.02017 D95 -1.00341 0.00007 0.00390 -0.01221 -0.00834 -1.01175 D96 1.13526 0.00002 0.00341 -0.01020 -0.00678 1.12848 D97 -3.12941 0.00004 0.00345 -0.01119 -0.00774 -3.13715 D98 -3.03584 -0.00008 0.00365 -0.01329 -0.00969 -3.04553 D99 -0.89716 -0.00012 0.00316 -0.01128 -0.00814 -0.90531 D100 1.12135 -0.00011 0.00320 -0.01227 -0.00910 1.11225 D101 -0.44959 -0.00010 0.00307 -0.01526 -0.01223 -0.46182 D102 -2.58357 -0.00003 0.00380 -0.01607 -0.01227 -2.59584 D103 1.68690 -0.00030 0.00273 -0.01683 -0.01411 1.67278 D104 -2.58818 -0.00008 0.00384 -0.01762 -0.01381 -2.60199 D105 1.56101 -0.00002 0.00457 -0.01842 -0.01385 1.54717 D106 -0.45170 -0.00028 0.00350 -0.01918 -0.01569 -0.46739 D107 1.67589 -0.00009 0.00387 -0.01693 -0.01310 1.66279 D108 -0.45810 -0.00002 0.00461 -0.01774 -0.01314 -0.47124 D109 -2.47082 -0.00029 0.00354 -0.01850 -0.01498 -2.48580 Item Value Threshold Converged? Maximum Force 0.003261 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.094776 0.001800 NO RMS Displacement 0.018531 0.001200 NO Predicted change in Energy=-1.766519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837258 1.449221 0.230541 2 6 0 -0.007177 2.083572 -0.884884 3 6 0 0.596505 2.748428 -2.051047 4 6 0 1.717799 1.830118 -2.590829 5 6 0 2.654294 1.320811 -1.479012 6 6 0 1.904861 0.545477 -0.377967 7 6 0 -0.528236 0.857132 0.760123 8 6 0 -1.168516 1.577285 -0.439642 9 6 0 -2.574037 1.385204 -0.831629 10 6 0 -3.115036 0.137968 -0.098903 11 6 0 -2.074728 -0.995015 -0.052544 12 6 0 -0.797403 -0.643052 0.742558 13 1 0 -0.147718 2.954967 -2.841633 14 1 0 1.258288 0.965751 -3.105940 15 1 0 3.431172 0.671757 -1.923586 16 1 0 2.608784 0.194995 0.395141 17 1 0 -3.190167 2.272129 -0.585547 18 1 0 -3.402886 0.415303 0.934196 19 1 0 -2.538574 -1.899330 0.382742 20 1 0 0.062357 -1.182174 0.296998 21 1 0 1.020855 3.731162 -1.755871 22 1 0 2.305670 2.373910 -3.352386 23 1 0 3.188053 2.178659 -1.026735 24 1 0 1.437097 -0.363332 -0.809285 25 1 0 -0.882329 -1.018196 1.778216 26 1 0 -1.790294 -1.261646 -1.088926 27 1 0 -4.034884 -0.216833 -0.595144 28 1 0 -2.652374 1.253800 -1.930401 29 1 0 1.289793 2.167104 0.934771 30 1 0 -0.804895 1.289961 1.736018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536114 0.000000 3 C 2.636578 1.471869 0.000000 4 C 2.980028 2.439268 1.546595 0.000000 5 C 2.498135 2.831646 2.569009 1.540310 0.000000 6 C 1.525389 2.505712 3.060063 2.565552 1.541134 7 C 1.579747 2.117004 3.569974 4.149729 3.918829 8 C 2.118649 1.342860 2.661484 3.608648 3.969879 9 C 3.573406 2.660699 3.660286 4.659676 5.268651 10 C 4.177146 3.749924 4.939727 5.694679 6.048883 11 C 3.812360 3.800691 5.014266 5.367264 5.455411 12 C 2.704049 3.272232 4.609701 4.853275 4.550422 13 H 3.560295 2.146612 1.105239 2.192792 3.518305 14 H 3.397516 2.789985 2.174556 1.106173 2.172969 15 H 3.460217 3.859322 3.516268 2.173168 1.105648 16 H 2.176805 3.471087 4.068552 3.519020 2.186774 17 H 4.190863 3.202590 4.088207 5.320213 5.988406 18 H 4.420739 4.197977 5.509108 6.375650 6.582776 19 H 4.757331 4.886548 6.111767 6.392779 6.387590 20 H 2.743926 3.473727 4.609583 4.489314 4.017124 21 H 3.030973 2.128385 1.110391 2.190173 2.924820 22 H 3.981037 3.394425 2.180594 1.105111 2.177174 23 H 2.763886 3.199791 2.844288 2.174746 1.106959 24 H 2.174027 2.842356 3.454217 2.839704 2.183218 25 H 3.382369 4.180784 5.571145 5.827702 5.346792 26 H 3.999227 3.796264 4.764784 4.911357 5.155153 27 H 5.214907 4.647390 5.688777 6.423872 6.920309 28 H 4.109184 2.962885 3.578223 4.457209 5.326252 29 H 1.102762 2.236125 3.119886 3.567436 2.899038 30 H 2.233493 2.852245 4.293356 5.037595 4.722643 6 7 8 9 10 6 C 0.000000 7 C 2.704134 0.000000 8 C 3.242542 1.538835 0.000000 9 C 4.579463 2.645341 1.471746 0.000000 10 C 5.044136 2.818981 2.444725 1.544398 0.000000 11 C 4.279737 2.546078 2.754595 2.553767 1.538844 12 C 3.157596 1.524242 2.542679 3.122229 2.586401 13 H 4.011031 4.185492 2.951202 3.520127 4.925752 14 H 2.834877 4.260271 3.656842 4.476064 5.371542 15 H 2.175893 4.786812 4.917235 6.145234 6.816688 16 H 1.102742 3.226846 4.107990 5.457398 5.745385 17 H 5.383655 3.301351 2.142702 1.107615 2.190231 18 H 5.469086 2.913610 2.868805 2.178494 1.107730 19 H 5.128341 3.432486 3.826255 3.502016 2.171376 20 H 2.614418 2.173029 3.110032 3.849130 3.463429 21 H 3.581715 4.121888 3.341406 4.391012 5.723826 22 H 3.514397 5.219614 4.603113 5.580617 6.705866 23 H 2.175952 4.330139 4.436894 5.819735 6.689861 24 H 1.109402 2.795552 3.269839 4.375737 4.634422 25 H 3.855207 2.163042 3.425977 3.930585 3.137718 26 H 4.174365 3.082368 2.977869 2.772412 2.166566 27 H 5.992400 3.909824 3.385130 2.180946 1.103748 28 H 4.866227 3.450829 2.128107 1.109371 2.193974 29 H 2.175146 2.247612 2.877530 4.319805 4.958669 30 H 3.516528 1.102838 2.224471 3.119574 3.167139 11 12 13 14 15 11 C 0.000000 12 C 1.545194 0.000000 13 H 5.205261 5.119986 0.000000 14 H 4.927152 4.650275 2.450243 0.000000 15 H 6.049286 5.168936 4.343306 2.491147 0.000000 16 H 4.853023 3.524930 5.068772 3.830858 2.506017 17 H 3.493212 3.998433 3.848726 5.277098 6.942166 18 H 2.174088 2.818756 5.594899 6.192919 7.411952 19 H 1.105628 2.177011 6.298967 5.898793 6.896920 20 H 2.173554 1.108316 5.197217 4.198074 4.440380 21 H 5.900907 5.355554 1.773956 3.086513 3.898425 22 H 6.436342 5.958162 2.572471 1.772189 2.491094 23 H 6.222389 5.193873 3.876064 3.085163 1.770368 24 H 3.647546 2.734858 4.201569 2.659523 2.507870 25 H 2.184956 1.104777 6.137481 5.689751 5.930056 26 H 1.107286 2.173206 4.852819 4.280595 5.630134 27 H 2.177658 3.528795 5.497007 5.976644 7.635204 28 H 2.986167 3.766122 3.161900 4.093671 6.111329 29 H 4.721630 3.505754 4.116842 4.215636 3.871920 30 H 3.167419 2.173374 4.915182 5.273177 5.631975 16 17 18 19 20 16 H 0.000000 17 H 6.237313 0.000000 18 H 6.039809 2.408874 0.000000 19 H 5.557126 4.331654 2.531534 0.000000 20 H 2.896639 4.825973 3.868574 2.699353 0.000000 21 H 4.433154 4.607726 6.148241 6.996116 5.410533 22 H 4.345516 6.153859 7.402603 7.461800 5.567422 23 H 2.508428 6.394145 7.098955 7.170138 4.776762 24 H 1.770655 5.329849 5.203022 4.425628 1.945321 25 H 3.946213 4.662589 3.020017 2.338139 1.764461 26 H 4.865814 3.834136 3.083121 1.769851 2.315041 27 H 6.729680 2.628416 1.771411 2.454791 4.302927 28 H 5.848846 1.770550 3.077704 3.912264 4.273762 29 H 2.433136 4.732065 5.008996 5.612220 3.623675 30 H 3.827546 3.470424 2.856134 3.874090 2.989039 21 22 23 24 25 21 H 0.000000 22 H 2.457996 0.000000 23 H 2.763812 2.495070 0.000000 24 H 4.223052 3.835920 3.094326 0.000000 25 H 6.218383 6.927683 5.886904 3.536063 0.000000 26 H 5.768492 5.925996 6.051736 3.361728 3.017312 27 H 6.518777 7.383560 7.622039 5.478129 4.026615 28 H 4.434004 5.278151 5.981853 4.538259 4.695622 29 H 3.123805 4.410724 2.729658 3.076773 3.946600 30 H 4.635312 6.061552 4.936216 3.773390 2.309841 26 27 28 29 30 26 H 0.000000 27 H 2.524607 0.000000 28 H 2.789037 2.420126 0.000000 29 H 5.033747 6.031250 4.958226 0.000000 30 H 3.932177 4.258822 4.105741 2.408132 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 -0.779191 -0.688365 -0.962361 2 6 0 -0.654147 0.782308 -0.536766 3 6 0 -1.816308 1.587092 -0.126763 4 6 0 -2.651735 0.741310 0.862515 5 6 0 -2.902357 -0.690881 0.354013 6 6 0 -1.596782 -1.458767 0.069549 7 6 0 0.800135 -0.705029 -0.929954 8 6 0 0.688240 0.769307 -0.503546 9 6 0 1.843119 1.561808 -0.051624 10 6 0 3.007779 0.592907 0.248318 11 6 0 2.520767 -0.688958 0.946660 12 6 0 1.559583 -1.544249 0.090958 13 1 0 -1.514890 2.542264 0.340513 14 1 0 -2.123506 0.697127 1.833412 15 1 0 -3.500958 -1.244853 1.100503 16 1 0 -1.818190 -2.478276 -0.287690 17 1 0 2.149309 2.305776 -0.812918 18 1 0 3.515717 0.325215 -0.698997 19 1 0 3.394378 -1.301179 1.237180 20 1 0 0.849642 -2.066603 0.762890 21 1 0 -2.431686 1.852023 -1.012252 22 1 0 -3.617853 1.243037 1.052666 23 1 0 -3.514475 -0.651653 -0.567469 24 1 0 -1.016761 -1.575935 1.007962 25 1 0 2.123157 -2.340757 -0.427203 26 1 0 2.010875 -0.410691 1.889348 27 1 0 3.762169 1.098789 0.875405 28 1 0 1.579196 2.143411 0.855451 29 1 0 -1.184299 -0.844896 -1.976003 30 1 0 1.223545 -0.843703 -1.938788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7797270 0.6980428 0.5888292 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 419.1830066006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000077 0.000709 0.001688 Ang= 0.21 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) = 0.850923227188E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 0.001407791 -0.000875592 -0.000046538 2 6 -0.000351698 0.001138918 -0.000948435 3 6 0.000510405 0.000299655 0.000354490 4 6 0.000327008 0.000456651 0.000194293 5 6 0.000129933 0.000134548 -0.000272177 6 6 -0.001002991 -0.000093700 -0.000056465 7 6 0.000541251 0.000478027 0.000154817 8 6 0.000094698 -0.000801415 0.000684178 9 6 0.000101451 0.000198612 -0.000412271 10 6 0.000118778 0.000195070 0.000731545 11 6 -0.000008407 -0.000183979 0.000246140 12 6 -0.000165613 -0.000211665 -0.000494064 13 1 -0.000274031 0.000011937 -0.000387566 14 1 -0.000184111 -0.000291384 -0.000289543 15 1 0.000047748 0.000018247 0.000063108 16 1 0.000451944 -0.000154578 0.000231432 17 1 0.000140625 0.000300657 0.000095494 18 1 0.000033249 -0.000162050 -0.000410200 19 1 0.000205624 -0.000023953 -0.000075034 20 1 -0.000027505 -0.000145199 0.000086169 21 1 -0.000386815 -0.000251765 -0.000168604 22 1 -0.000106170 -0.000136022 0.000076078 23 1 0.000044314 -0.000091316 0.000031162 24 1 0.000175343 0.000221434 0.000271934 25 1 -0.000281113 0.000034503 0.000215615 26 1 0.000018769 0.000097249 -0.000167204 27 1 -0.000234937 -0.000187030 -0.000125373 28 1 -0.000162518 0.000021034 0.000059916 29 1 -0.000821884 -0.000117947 0.000012822 30 1 -0.000341138 0.000121052 0.000344282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407791 RMS 0.000375661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810266 RMS 0.000154964 Search for a local minimum. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.89D-04 DEPred=-1.77D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 4.0983D+00 4.6622D-01 Trust test= 1.07D+00 RLast= 1.55D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00264 0.00511 0.00548 0.00651 0.00786 Eigenvalues --- 0.01266 0.01478 0.01910 0.02105 0.02527 Eigenvalues --- 0.02571 0.03089 0.03289 0.03803 0.04022 Eigenvalues --- 0.04195 0.04224 0.04352 0.04403 0.04800 Eigenvalues --- 0.04805 0.05053 0.05194 0.05406 0.05651 Eigenvalues --- 0.05932 0.06043 0.06546 0.07097 0.07845 Eigenvalues --- 0.07854 0.08094 0.08180 0.08302 0.08336 Eigenvalues --- 0.08439 0.08531 0.08570 0.08748 0.08906 Eigenvalues --- 0.09037 0.09239 0.10418 0.11866 0.12191 Eigenvalues --- 0.12249 0.13206 0.15894 0.17894 0.18891 Eigenvalues --- 0.19235 0.20688 0.21550 0.27071 0.27666 Eigenvalues --- 0.27755 0.27891 0.28164 0.28405 0.30538 Eigenvalues --- 0.31112 0.31634 0.31849 0.32468 0.32493 Eigenvalues --- 0.32573 0.32638 0.32713 0.32732 0.32785 Eigenvalues --- 0.32853 0.32901 0.32905 0.32928 0.33117 Eigenvalues --- 0.33143 0.33172 0.33213 0.33356 0.36533 Eigenvalues --- 0.37200 0.40033 0.43042 0.65064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.37825197D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38929 -0.25738 -0.26025 0.12834 Iteration 1 RMS(Cart)= 0.01306512 RMS(Int)= 0.00010951 Iteration 2 RMS(Cart)= 0.00012709 RMS(Int)= 0.00005888 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90284 0.00081 0.00165 0.00224 0.00392 2.90676 R2 2.88257 -0.00033 -0.00181 -0.00116 -0.00299 2.87958 R3 2.98529 0.00012 -0.00098 0.00037 -0.00051 2.98478 R4 2.08392 -0.00041 -0.00080 0.00002 -0.00079 2.08313 R5 2.78143 0.00006 -0.00036 0.00091 0.00049 2.78192 R6 2.53764 0.00026 -0.00056 0.00033 -0.00033 2.53731 R7 2.92264 0.00012 -0.00073 0.00107 0.00035 2.92300 R8 2.08860 0.00046 0.00027 0.00146 0.00172 2.09032 R9 2.09834 -0.00042 -0.00024 -0.00123 -0.00147 2.09687 R10 2.91076 0.00020 -0.00117 0.00122 0.00006 2.91082 R11 2.09036 0.00044 0.00087 0.00111 0.00198 2.09234 R12 2.08836 -0.00018 -0.00034 -0.00039 -0.00073 2.08763 R13 2.91232 0.00037 0.00019 0.00126 0.00150 2.91382 R14 2.08937 0.00000 0.00016 -0.00010 0.00006 2.08943 R15 2.09185 -0.00004 -0.00052 0.00020 -0.00032 2.09153 R16 2.08388 0.00050 0.00062 0.00122 0.00184 2.08572 R17 2.09647 -0.00036 -0.00001 -0.00130 -0.00131 2.09516 R18 2.90798 -0.00011 -0.00234 0.00050 -0.00191 2.90607 R19 2.88040 0.00041 -0.00117 0.00170 0.00048 2.88088 R20 2.08406 0.00044 0.00366 -0.00081 0.00285 2.08692 R21 2.78120 -0.00004 -0.00013 0.00012 -0.00002 2.78118 R22 2.91849 0.00028 -0.00062 0.00169 0.00108 2.91957 R23 2.09309 0.00018 0.00073 0.00051 0.00124 2.09433 R24 2.09641 -0.00005 -0.00049 -0.00010 -0.00059 2.09581 R25 2.90799 0.00007 -0.00015 0.00018 0.00008 2.90807 R26 2.09331 -0.00043 -0.00058 -0.00116 -0.00174 2.09156 R27 2.08578 0.00031 0.00133 0.00045 0.00178 2.08756 R28 2.91999 -0.00016 0.00009 -0.00122 -0.00114 2.91885 R29 2.08933 -0.00010 0.00084 -0.00075 0.00009 2.08943 R30 2.09247 0.00014 0.00019 0.00041 0.00060 2.09307 R31 2.09441 0.00001 0.00050 -0.00030 0.00020 2.09461 R32 2.08773 0.00021 -0.00010 0.00060 0.00049 2.08822 A1 1.91744 -0.00001 0.00026 0.00195 0.00211 1.91955 A2 1.49375 0.00005 -0.00079 0.00081 0.00002 1.49377 A3 2.00476 -0.00015 -0.00255 -0.00187 -0.00444 2.00032 A4 2.11372 0.00005 0.00325 -0.00056 0.00281 2.11653 A5 1.93182 0.00030 0.00319 0.00136 0.00459 1.93641 A6 1.96559 -0.00032 -0.00453 -0.00193 -0.00661 1.95899 A7 2.13695 0.00010 -0.00010 0.00074 0.00077 2.13772 A8 1.64984 -0.00042 -0.00086 -0.00163 -0.00229 1.64754 A9 2.47787 0.00033 0.00131 0.00070 0.00206 2.47993 A10 1.88144 -0.00015 -0.00066 0.00118 0.00043 1.88188 A11 1.95517 0.00009 -0.00036 0.00020 -0.00009 1.95507 A12 1.92400 -0.00002 0.00005 -0.00009 -0.00005 1.92395 A13 1.92783 0.00002 -0.00270 -0.00001 -0.00271 1.92512 A14 1.91900 0.00014 0.00394 -0.00035 0.00368 1.92268 A15 1.85677 -0.00007 -0.00018 -0.00099 -0.00118 1.85559 A16 1.96623 0.00013 0.00096 0.00128 0.00229 1.96852 A17 1.90215 -0.00006 -0.00156 -0.00004 -0.00161 1.90054 A18 1.91135 -0.00003 0.00134 -0.00069 0.00062 1.91198 A19 1.90744 -0.00002 -0.00109 0.00049 -0.00065 1.90679 A20 1.91420 -0.00001 0.00087 -0.00034 0.00054 1.91474 A21 1.85936 -0.00002 -0.00063 -0.00082 -0.00144 1.85793 A22 1.96750 0.00004 -0.00102 0.00119 0.00019 1.96770 A23 1.90823 0.00001 -0.00034 0.00069 0.00034 1.90857 A24 1.90905 0.00006 0.00151 -0.00024 0.00126 1.91031 A25 1.91094 -0.00003 0.00101 -0.00068 0.00032 1.91126 A26 1.90970 -0.00005 -0.00056 -0.00040 -0.00096 1.90874 A27 1.85502 -0.00003 -0.00058 -0.00066 -0.00123 1.85378 A28 1.90422 -0.00002 -0.00042 -0.00067 -0.00109 1.90313 A29 1.93413 0.00010 -0.00063 0.00152 0.00089 1.93503 A30 1.92339 -0.00001 0.00148 -0.00050 0.00100 1.92439 A31 1.92875 -0.00007 -0.00143 -0.00042 -0.00187 1.92688 A32 1.91708 0.00004 0.00116 0.00067 0.00185 1.91893 A33 1.85600 -0.00004 -0.00012 -0.00059 -0.00072 1.85528 A34 1.49360 0.00001 0.00072 -0.00074 0.00011 1.49371 A35 2.11491 -0.00001 0.00228 -0.00100 0.00132 2.11623 A36 1.94592 0.00012 0.00121 0.00215 0.00346 1.94938 A37 1.95858 -0.00009 -0.00187 -0.00110 -0.00302 1.95557 A38 1.98435 -0.00005 -0.00305 0.00086 -0.00216 1.98219 A39 1.93069 0.00000 -0.00005 -0.00021 -0.00022 1.93047 A40 1.64598 0.00035 0.00050 0.00158 0.00218 1.64816 A41 2.47641 -0.00040 -0.00064 -0.00148 -0.00186 2.47455 A42 2.14592 0.00006 0.00098 0.00010 0.00115 2.14706 A43 1.88975 -0.00004 0.00110 -0.00103 -0.00001 1.88974 A44 1.94718 -0.00020 -0.00201 -0.00211 -0.00410 1.94308 A45 1.92484 0.00013 0.00133 0.00154 0.00295 1.92779 A46 1.92454 0.00017 0.00009 0.00135 0.00149 1.92603 A47 1.92785 -0.00004 -0.00068 0.00033 -0.00036 1.92749 A48 1.85003 -0.00002 0.00009 -0.00002 0.00004 1.85007 A49 1.95204 0.00002 -0.00011 -0.00022 -0.00038 1.95165 A50 1.90849 0.00004 0.00107 0.00061 0.00165 1.91014 A51 1.91583 0.00003 -0.00132 0.00089 -0.00039 1.91544 A52 1.90912 -0.00005 0.00174 -0.00095 0.00083 1.90995 A53 1.91800 -0.00003 -0.00154 -0.00021 -0.00176 1.91624 A54 1.85795 -0.00002 0.00022 -0.00012 0.00010 1.85805 A55 1.98956 -0.00010 0.00097 -0.00115 -0.00015 1.98941 A56 1.90757 0.00011 0.00053 0.00108 0.00161 1.90917 A57 1.89943 0.00001 -0.00109 0.00013 -0.00095 1.89847 A58 1.90766 -0.00006 0.00000 -0.00090 -0.00089 1.90677 A59 1.90088 0.00006 -0.00045 0.00046 -0.00001 1.90087 A60 1.85387 -0.00001 -0.00005 0.00049 0.00043 1.85430 A61 1.95637 0.00010 0.00083 -0.00072 0.00000 1.95637 A62 1.92453 0.00001 0.00078 0.00086 0.00167 1.92620 A63 1.91450 0.00002 -0.00122 0.00020 -0.00098 1.91352 A64 1.90032 -0.00006 -0.00124 0.00073 -0.00048 1.89984 A65 1.91929 -0.00012 0.00035 -0.00151 -0.00111 1.91817 A66 1.84556 0.00005 0.00046 0.00052 0.00096 1.84652 D1 -0.86026 -0.00002 0.00067 0.00362 0.00418 -0.85608 D2 2.11741 0.00002 0.00372 0.00286 0.00674 2.12415 D3 -2.98150 -0.00009 -0.00251 0.00365 0.00088 -2.98061 D4 -0.00383 -0.00005 0.00054 0.00289 0.00345 -0.00039 D5 1.33091 0.00026 0.00323 0.00562 0.00867 1.33958 D6 -1.97461 0.00030 0.00628 0.00486 0.01123 -1.96338 D7 0.87392 -0.00007 0.00079 -0.00089 -0.00014 0.87378 D8 3.00139 -0.00010 -0.00168 -0.00088 -0.00263 2.99876 D9 -1.23227 -0.00010 -0.00130 -0.00099 -0.00235 -1.23462 D10 2.56741 0.00001 0.00127 0.00115 0.00250 2.56992 D11 -1.58830 -0.00002 -0.00120 0.00116 0.00001 -1.58829 D12 0.46122 -0.00001 -0.00082 0.00106 0.00029 0.46151 D13 -1.35832 -0.00009 0.00150 -0.00095 0.00059 -1.35773 D14 0.76916 -0.00012 -0.00098 -0.00095 -0.00190 0.76726 D15 2.81868 -0.00011 -0.00060 -0.00105 -0.00162 2.81705 D16 0.00334 0.00004 -0.00045 -0.00252 -0.00301 0.00034 D17 1.98183 -0.00006 -0.00174 -0.00446 -0.00627 1.97555 D18 -1.98195 0.00008 0.00233 -0.00334 -0.00102 -1.98298 D19 -1.92652 0.00002 -0.00068 -0.00524 -0.00592 -1.93243 D20 0.05197 -0.00008 -0.00196 -0.00717 -0.00918 0.04278 D21 2.37137 0.00005 0.00211 -0.00606 -0.00393 2.36744 D22 2.01277 -0.00013 -0.00415 -0.00442 -0.00853 2.00424 D23 -2.29193 -0.00023 -0.00543 -0.00636 -0.01180 -2.30373 D24 0.02747 -0.00010 -0.00136 -0.00524 -0.00655 0.02093 D25 0.80963 -0.00012 -0.00165 -0.00641 -0.00798 0.80164 D26 2.93410 -0.00014 -0.00566 -0.00550 -0.01113 2.92297 D27 -1.28511 -0.00018 -0.00609 -0.00666 -0.01269 -1.29780 D28 -2.06472 -0.00006 -0.00666 -0.00487 -0.01146 -2.07618 D29 0.05975 -0.00009 -0.01066 -0.00396 -0.01461 0.04514 D30 2.12373 -0.00013 -0.01109 -0.00512 -0.01617 2.10756 D31 0.00393 0.00005 -0.00054 -0.00297 -0.00354 0.00040 D32 -2.93638 -0.00009 -0.00958 -0.00446 -0.01400 -2.95038 D33 2.92005 0.00003 0.00392 -0.00412 -0.00047 2.91958 D34 -0.02026 -0.00012 -0.00511 -0.00561 -0.01093 -0.03119 D35 -0.83516 0.00007 -0.00036 0.00511 0.00481 -0.83035 D36 1.28499 0.00008 -0.00221 0.00655 0.00437 1.28936 D37 -2.97046 0.00001 -0.00310 0.00517 0.00209 -2.96837 D38 -2.97650 0.00004 0.00217 0.00410 0.00632 -2.97018 D39 -0.85635 0.00005 0.00032 0.00554 0.00588 -0.85046 D40 1.17138 -0.00002 -0.00057 0.00416 0.00360 1.17499 D41 1.26273 0.00003 0.00161 0.00552 0.00717 1.26990 D42 -2.90031 0.00005 -0.00024 0.00696 0.00673 -2.89358 D43 -0.87258 -0.00002 -0.00112 0.00558 0.00445 -0.86813 D44 1.01093 -0.00001 0.00154 -0.00251 -0.00096 1.00997 D45 3.14070 -0.00002 0.00191 -0.00208 -0.00018 3.14052 D46 -1.11783 -0.00001 0.00186 -0.00262 -0.00076 -1.11859 D47 -1.10621 -0.00001 0.00365 -0.00365 0.00002 -1.10619 D48 1.02356 -0.00001 0.00402 -0.00323 0.00080 1.02435 D49 3.04821 -0.00001 0.00398 -0.00376 0.00021 3.04843 D50 -3.13855 0.00004 0.00454 -0.00275 0.00181 -3.13674 D51 -1.00879 0.00003 0.00491 -0.00233 0.00259 -1.00619 D52 1.01587 0.00003 0.00487 -0.00287 0.00201 1.01788 D53 -1.01487 0.00000 -0.00141 0.00073 -0.00069 -1.01556 D54 3.13759 -0.00007 0.00057 -0.00046 0.00012 3.13771 D55 1.09519 0.00000 0.00090 0.00011 0.00100 1.09618 D56 3.14008 -0.00002 -0.00101 -0.00047 -0.00148 3.13860 D57 1.00935 -0.00009 0.00097 -0.00165 -0.00067 1.00868 D58 -1.03305 -0.00002 0.00130 -0.00109 0.00021 -1.03285 D59 1.11352 0.00007 -0.00057 0.00093 0.00037 1.11389 D60 -1.01720 0.00000 0.00141 -0.00025 0.00117 -1.01603 D61 -3.05961 0.00006 0.00173 0.00031 0.00205 -3.05756 D62 -0.00383 -0.00005 0.00053 0.00288 0.00344 -0.00039 D63 2.99018 -0.00003 0.00694 0.00368 0.01062 3.00081 D64 -2.13235 -0.00003 -0.00197 0.00448 0.00244 -2.12990 D65 0.86166 -0.00001 0.00444 0.00527 0.00963 0.87129 D66 1.94315 0.00008 0.00209 0.00498 0.00708 1.95022 D67 -1.34603 0.00011 0.00850 0.00578 0.01426 -1.33177 D68 -2.14817 0.00011 0.00526 0.01140 0.01662 -2.13155 D69 -0.02799 0.00010 0.00480 0.01244 0.01719 -0.01080 D70 1.99769 0.00018 0.00509 0.01368 0.01874 2.01643 D71 -0.42703 0.00006 0.00615 0.00921 0.01539 -0.41165 D72 1.69315 0.00005 0.00569 0.01025 0.01595 1.70910 D73 -2.56436 0.00013 0.00599 0.01149 0.01751 -2.54685 D74 1.80934 -0.00008 0.00057 0.00931 0.00992 1.81925 D75 -2.35367 -0.00009 0.00011 0.01035 0.01048 -2.34319 D76 -0.32799 -0.00001 0.00041 0.01159 0.01203 -0.31595 D77 2.65487 0.00010 -0.00220 -0.01165 -0.01394 2.64093 D78 -1.50741 0.00016 -0.00260 -0.01199 -0.01466 -1.52207 D79 0.54368 0.00010 -0.00288 -0.01234 -0.01528 0.52839 D80 -0.24685 -0.00007 -0.01288 -0.01345 -0.02634 -0.27319 D81 1.87405 -0.00001 -0.01328 -0.01379 -0.02706 1.84699 D82 -2.35804 -0.00008 -0.01356 -0.01414 -0.02769 -2.38573 D83 -0.69984 -0.00004 0.01162 0.00843 0.01999 -0.67985 D84 1.41751 -0.00006 0.01443 0.00751 0.02191 1.43941 D85 -2.83350 -0.00004 0.01457 0.00822 0.02276 -2.81074 D86 -2.83463 0.00012 0.01328 0.01085 0.02412 -2.81051 D87 -0.71729 0.00011 0.01610 0.00993 0.02604 -0.69125 D88 1.31488 0.00013 0.01624 0.01065 0.02690 1.34178 D89 1.40949 0.00007 0.01357 0.00987 0.02338 1.43287 D90 -2.75636 0.00005 0.01639 0.00894 0.02530 -2.73105 D91 -0.72418 0.00007 0.01652 0.00966 0.02616 -0.69802 D92 1.10523 0.00003 -0.00269 0.00527 0.00253 1.10776 D93 -3.03773 -0.00003 -0.00162 0.00411 0.00248 -3.03525 D94 -1.02017 0.00002 -0.00200 0.00536 0.00334 -1.01683 D95 -1.01175 0.00000 -0.00512 0.00529 0.00013 -1.01162 D96 1.12848 -0.00007 -0.00405 0.00414 0.00008 1.12856 D97 -3.13715 -0.00001 -0.00443 0.00538 0.00095 -3.13621 D98 -3.04553 0.00006 -0.00553 0.00611 0.00054 -3.04499 D99 -0.90531 0.00000 -0.00445 0.00495 0.00049 -0.90482 D100 1.11225 0.00005 -0.00483 0.00620 0.00136 1.11361 D101 -0.46182 -0.00006 -0.00686 -0.01319 -0.02005 -0.48186 D102 -2.59584 -0.00010 -0.00755 -0.01431 -0.02183 -2.61768 D103 1.67278 -0.00006 -0.00759 -0.01451 -0.02209 1.65069 D104 -2.60199 -0.00009 -0.00823 -0.01312 -0.02136 -2.62335 D105 1.54717 -0.00013 -0.00891 -0.01424 -0.02314 1.52402 D106 -0.46739 -0.00009 -0.00896 -0.01443 -0.02341 -0.49080 D107 1.66279 -0.00008 -0.00792 -0.01346 -0.02139 1.64140 D108 -0.47124 -0.00011 -0.00860 -0.01458 -0.02317 -0.49441 D109 -2.48580 -0.00007 -0.00865 -0.01477 -0.02343 -2.50923 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.080111 0.001800 NO RMS Displacement 0.013066 0.001200 NO Predicted change in Energy=-3.903943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839040 1.447850 0.228977 2 6 0 -0.008551 2.078765 -0.888862 3 6 0 0.592092 2.738563 -2.059787 4 6 0 1.719660 1.823388 -2.592311 5 6 0 2.656627 1.320906 -1.477745 6 6 0 1.908529 0.545696 -0.374596 7 6 0 -0.525240 0.857846 0.763187 8 6 0 -1.168053 1.576626 -0.434750 9 6 0 -2.578153 1.396381 -0.815723 10 6 0 -3.115500 0.135933 -0.101953 11 6 0 -2.067789 -0.990591 -0.064373 12 6 0 -0.799451 -0.641679 0.745157 13 1 0 -0.152806 2.931799 -2.854364 14 1 0 1.263922 0.954507 -3.105425 15 1 0 3.437118 0.673970 -1.919147 16 1 0 2.615079 0.200920 0.400066 17 1 0 -3.185777 2.282253 -0.543154 18 1 0 -3.413157 0.396589 0.931721 19 1 0 -2.527113 -1.905215 0.353963 20 1 0 0.063179 -1.186336 0.311779 21 1 0 1.005589 3.727490 -1.772922 22 1 0 2.306048 2.365347 -3.355755 23 1 0 3.187061 2.181114 -1.026456 24 1 0 1.445106 -0.366650 -0.801324 25 1 0 -0.900224 -1.013241 1.780964 26 1 0 -1.773779 -1.238760 -1.103003 27 1 0 -4.029330 -0.219945 -0.610488 28 1 0 -2.671687 1.288137 -1.915514 29 1 0 1.284269 2.171376 0.931436 30 1 0 -0.803180 1.292093 1.739796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538191 0.000000 3 C 2.639198 1.472131 0.000000 4 C 2.979293 2.440015 1.546783 0.000000 5 C 2.496526 2.832722 2.571153 1.540342 0.000000 6 C 1.523807 2.507981 3.062930 2.566404 1.541928 7 C 1.579476 2.118225 3.571373 4.151050 3.919246 8 C 2.117909 1.342686 2.662508 3.613149 3.972582 9 C 3.573689 2.659671 3.660547 4.670096 5.277016 10 C 4.179597 3.747927 4.934880 5.694573 6.050986 11 C 3.805483 3.786976 4.996322 5.352917 5.446168 12 C 2.705037 3.270529 4.607618 4.853985 4.553847 13 H 3.562704 2.147481 1.106150 2.191660 3.518944 14 H 3.397374 2.792185 2.174298 1.107221 2.173297 15 H 3.458806 3.861033 3.518024 2.173470 1.105680 16 H 2.176791 3.474345 4.072221 3.519730 2.186840 17 H 4.182292 3.202450 4.096424 5.336002 5.994275 18 H 4.436235 4.211363 5.520506 6.387517 6.595618 19 H 4.752857 4.874409 6.092643 6.373232 6.374494 20 H 2.747317 3.479593 4.616157 4.498456 4.026740 21 H 3.038437 2.127989 1.109616 2.192464 2.933377 22 H 3.980480 3.394858 2.180933 1.104725 2.177311 23 H 2.761701 3.200210 2.848225 2.175577 1.106787 24 H 2.172844 2.846197 3.457414 2.842408 2.184761 25 H 3.389789 4.181334 5.572648 5.834020 5.358976 26 H 3.977294 3.764021 4.725661 4.878412 5.130382 27 H 5.214142 4.639852 5.675454 6.415117 6.915807 28 H 4.116984 2.961655 3.574466 4.475319 5.346368 29 H 1.102346 2.234602 3.122214 3.567556 2.900142 30 H 2.236899 2.856594 4.298358 5.041244 4.724793 6 7 8 9 10 6 C 0.000000 7 C 2.704666 0.000000 8 C 3.245272 1.537825 0.000000 9 C 4.587872 2.645265 1.471737 0.000000 10 C 5.048080 2.824725 2.445180 1.544972 0.000000 11 C 4.274052 2.545787 2.745415 2.553944 1.538885 12 C 3.161781 1.524498 2.539473 3.123110 2.585799 13 H 4.011463 4.186486 2.953261 3.520778 4.916319 14 H 2.835503 4.263403 3.665247 4.494389 5.373104 15 H 2.176851 4.788425 4.921973 6.158157 6.821179 16 H 1.103713 3.228779 4.111152 5.465979 5.752893 17 H 5.384793 3.288452 2.140297 1.108273 2.192325 18 H 5.481700 2.929373 2.881011 2.179535 1.106807 19 H 5.119832 3.436490 3.819990 3.503042 2.172635 20 H 2.622281 2.174555 3.115637 3.862424 3.467502 21 H 3.590882 4.124336 3.337909 4.381039 5.716188 22 H 3.515177 5.220578 4.606921 5.589819 6.704529 23 H 2.175812 4.328399 4.436500 5.822191 6.690273 24 H 1.108709 2.798098 3.277086 4.392618 4.641211 25 H 3.868567 2.162741 3.418850 3.919759 3.126248 26 H 4.156230 3.072014 2.956325 2.770110 2.166125 27 H 5.991663 3.915005 3.383114 2.181868 1.104691 28 H 4.889175 3.459455 2.129978 1.109057 2.193981 29 H 2.176753 2.242318 2.869507 4.309464 4.956701 30 H 3.518682 1.104348 2.223228 3.113211 3.174204 11 12 13 14 15 11 C 0.000000 12 C 1.544590 0.000000 13 H 5.180381 5.113164 0.000000 14 H 4.912403 4.651054 2.445369 0.000000 15 H 6.042760 5.174743 4.342807 2.491734 0.000000 16 H 4.854343 3.533847 5.070522 3.831708 2.505648 17 H 3.491509 3.987941 3.868141 5.303580 6.952889 18 H 2.174049 2.818558 5.602822 6.203619 7.425002 19 H 1.105676 2.175861 6.271156 5.875144 6.884132 20 H 2.172747 1.108422 5.199052 4.207407 4.452104 21 H 5.884308 5.356168 1.773279 3.087351 3.906111 22 H 6.420745 5.958508 2.572590 1.771768 2.490767 23 H 6.212790 5.196061 3.880655 3.086283 1.769438 24 H 3.643189 2.739577 4.200959 2.662173 2.510086 25 H 2.183802 1.105038 6.132556 5.694942 5.945590 26 H 1.107602 2.172905 4.805036 4.248263 5.610532 27 H 2.177104 3.528137 5.476852 5.968465 7.632792 28 H 2.997335 3.782675 3.150846 4.125072 6.139602 29 H 4.714441 3.505691 4.120159 4.216329 3.873346 30 H 3.172524 2.174579 4.921171 5.278545 5.634719 16 17 18 19 20 16 H 0.000000 17 H 6.234704 0.000000 18 H 6.054798 2.404721 0.000000 19 H 5.556983 4.332844 2.533215 0.000000 20 H 2.905936 4.828844 3.869741 2.688527 0.000000 21 H 4.443988 4.600934 6.159165 6.980758 5.420314 22 H 4.345853 6.170719 7.414025 7.440373 5.576354 23 H 2.506650 6.391938 7.112093 7.159289 4.784269 24 H 1.770399 5.341199 5.214278 4.413659 1.954637 25 H 3.967168 4.635252 3.003943 2.340666 1.765393 26 H 4.857362 3.834670 3.082536 1.770431 2.319218 27 H 6.733982 2.641422 1.771494 2.454986 4.305011 28 H 5.873147 1.770855 3.074310 3.920322 4.308520 29 H 2.436413 4.708292 5.021522 5.610588 3.626191 30 H 3.830147 3.445148 2.875221 3.887835 2.988716 21 22 23 24 25 21 H 0.000000 22 H 2.460078 0.000000 23 H 2.776204 2.497151 0.000000 24 H 4.230740 3.837988 3.094543 0.000000 25 H 6.223886 6.934041 5.898424 3.547797 0.000000 26 H 5.730385 5.891474 6.025888 3.348552 3.021792 27 H 6.502608 7.372736 7.616719 5.479725 4.017421 28 H 4.415103 5.292686 5.992726 4.574683 4.700891 29 H 3.132524 4.411538 2.730211 3.077321 3.954174 30 H 4.641335 6.064966 4.936044 3.776706 2.307743 26 27 28 29 30 26 H 0.000000 27 H 2.523503 0.000000 28 H 2.802074 2.412592 0.000000 29 H 5.011948 6.027460 4.953264 0.000000 30 H 3.927950 4.268272 4.105196 2.405000 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 -0.780430 -0.687961 -0.961261 2 6 0 -0.649797 0.783525 -0.532664 3 6 0 -1.808125 1.592130 -0.118413 4 6 0 -2.651140 0.743896 0.862586 5 6 0 -2.905866 -0.685565 0.348380 6 6 0 -1.601956 -1.458333 0.065194 7 6 0 0.798604 -0.709909 -0.930995 8 6 0 0.692498 0.764366 -0.506540 9 6 0 1.851939 1.558466 -0.069375 10 6 0 3.008913 0.587754 0.256304 11 6 0 2.506184 -0.686767 0.957037 12 6 0 1.558478 -1.546634 0.092028 13 1 0 -1.501542 2.540996 0.360364 14 1 0 -2.125677 0.693523 1.835874 15 1 0 -3.509740 -1.239746 1.090503 16 1 0 -1.828724 -2.476142 -0.296501 17 1 0 2.163139 2.280978 -0.850016 18 1 0 3.532489 0.311640 -0.678925 19 1 0 3.371814 -1.299857 1.269008 20 1 0 0.849901 -2.078840 0.757816 21 1 0 -2.417006 1.871724 -1.002912 22 1 0 -3.615205 1.248509 1.053275 23 1 0 -3.514594 -0.642130 -0.574952 24 1 0 -1.024750 -1.582961 1.003563 25 1 0 2.133791 -2.334797 -0.426550 26 1 0 1.979683 -0.397838 1.887681 27 1 0 3.754231 1.095977 0.893919 28 1 0 1.592457 2.164719 0.822327 29 1 0 -1.180377 -0.836261 -1.977733 30 1 0 1.224298 -0.849301 -1.940420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7777002 0.6982255 0.5891439 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 419.1560736117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000486 0.000592 0.001046 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) = 0.845305326663E-02 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 0.000171795 -0.000165768 -0.000238202 2 6 0.000409096 0.000716391 -0.000359809 3 6 0.000093815 -0.000212241 0.000247286 4 6 0.000050967 0.000048601 0.000180806 5 6 -0.000127865 -0.000061123 -0.000143717 6 6 -0.000073497 -0.000020702 -0.000041715 7 6 -0.000085738 0.000314456 0.000479740 8 6 -0.000326015 -0.000088187 0.000095049 9 6 -0.000094698 0.000071345 -0.000220412 10 6 -0.000114685 0.000059871 0.000132869 11 6 -0.000107981 -0.000299057 -0.000001345 12 6 0.000165268 -0.000249853 -0.000091858 13 1 -0.000143312 -0.000023468 -0.000034000 14 1 0.000017164 0.000001573 -0.000032735 15 1 -0.000060613 -0.000023062 0.000044111 16 1 0.000141538 -0.000040434 0.000008666 17 1 0.000067440 -0.000064509 0.000020260 18 1 0.000030564 -0.000007897 -0.000124278 19 1 0.000096685 0.000052704 -0.000137601 20 1 -0.000037610 0.000026619 0.000205652 21 1 -0.000034361 -0.000130221 -0.000108924 22 1 0.000005708 0.000024030 0.000062708 23 1 -0.000017861 0.000050610 -0.000005325 24 1 0.000095886 0.000098385 0.000042078 25 1 -0.000170736 0.000008531 0.000144343 26 1 0.000003638 0.000058304 -0.000074368 27 1 0.000048956 0.000048142 0.000095158 28 1 -0.000035113 0.000030074 0.000043788 29 1 -0.000175940 -0.000006653 0.000027859 30 1 0.000207506 -0.000216463 -0.000216084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716391 RMS 0.000161120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328431 RMS 0.000069497 Search for a local minimum. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -5.62D-05 DEPred=-3.90D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.0983D+00 3.9935D-01 Trust test= 1.44D+00 RLast= 1.33D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00478 0.00548 0.00650 0.00781 Eigenvalues --- 0.01254 0.01451 0.01955 0.02122 0.02525 Eigenvalues --- 0.02572 0.03143 0.03341 0.03813 0.04020 Eigenvalues --- 0.04169 0.04223 0.04350 0.04397 0.04799 Eigenvalues --- 0.04807 0.05051 0.05195 0.05400 0.05653 Eigenvalues --- 0.05920 0.06033 0.06479 0.07114 0.07681 Eigenvalues --- 0.07864 0.08150 0.08201 0.08324 0.08342 Eigenvalues --- 0.08456 0.08551 0.08574 0.08755 0.08925 Eigenvalues --- 0.09052 0.09292 0.10489 0.11929 0.12200 Eigenvalues --- 0.12256 0.13229 0.15943 0.17916 0.18843 Eigenvalues --- 0.19259 0.20789 0.21672 0.27005 0.27660 Eigenvalues --- 0.27864 0.27906 0.28165 0.28403 0.30691 Eigenvalues --- 0.31326 0.31602 0.32407 0.32459 0.32522 Eigenvalues --- 0.32585 0.32646 0.32725 0.32753 0.32842 Eigenvalues --- 0.32880 0.32903 0.32924 0.33081 0.33125 Eigenvalues --- 0.33155 0.33187 0.33243 0.33590 0.37054 Eigenvalues --- 0.37925 0.39953 0.42860 0.65486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.13158509D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46693 -0.50778 0.01851 0.03344 -0.01110 Iteration 1 RMS(Cart)= 0.01075658 RMS(Int)= 0.00006753 Iteration 2 RMS(Cart)= 0.00008618 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90676 0.00011 0.00165 0.00007 0.00173 2.90848 R2 2.87958 0.00004 -0.00121 -0.00011 -0.00132 2.87826 R3 2.98478 0.00021 -0.00020 -0.00001 -0.00022 2.98456 R4 2.08313 -0.00006 -0.00043 0.00004 -0.00039 2.08275 R5 2.78192 -0.00033 0.00026 -0.00159 -0.00133 2.78059 R6 2.53731 0.00031 -0.00010 0.00053 0.00044 2.53775 R7 2.92300 -0.00011 0.00023 -0.00084 -0.00061 2.92239 R8 2.09032 0.00012 0.00083 0.00006 0.00089 2.09121 R9 2.09687 -0.00016 -0.00073 -0.00027 -0.00099 2.09587 R10 2.91082 -0.00017 0.00012 -0.00130 -0.00118 2.90964 R11 2.09234 0.00001 0.00086 -0.00023 0.00063 2.09297 R12 2.08763 -0.00003 -0.00032 -0.00003 -0.00035 2.08727 R13 2.91382 -0.00008 0.00069 -0.00083 -0.00014 2.91369 R14 2.08943 -0.00005 0.00001 -0.00019 -0.00018 2.08925 R15 2.09153 0.00003 -0.00009 0.00005 -0.00005 2.09148 R16 2.08572 0.00011 0.00086 0.00006 0.00092 2.08664 R17 2.09516 -0.00014 -0.00068 -0.00023 -0.00091 2.09425 R18 2.90607 0.00017 -0.00055 0.00007 -0.00048 2.90559 R19 2.88088 0.00027 0.00025 0.00073 0.00096 2.88185 R20 2.08692 -0.00033 0.00096 -0.00116 -0.00019 2.08672 R21 2.78118 0.00005 0.00000 0.00028 0.00028 2.78146 R22 2.91957 0.00007 0.00057 -0.00049 0.00007 2.91965 R23 2.09433 -0.00008 0.00047 -0.00028 0.00020 2.09453 R24 2.09581 -0.00004 -0.00019 -0.00035 -0.00054 2.09527 R25 2.90807 0.00015 0.00009 0.00032 0.00042 2.90849 R26 2.09156 -0.00013 -0.00080 -0.00020 -0.00100 2.09056 R27 2.08756 -0.00010 0.00070 -0.00043 0.00027 2.08784 R28 2.91885 0.00018 -0.00051 0.00073 0.00020 2.91906 R29 2.08943 -0.00014 -0.00008 -0.00028 -0.00036 2.08907 R30 2.09307 0.00006 0.00028 0.00015 0.00042 2.09349 R31 2.09461 -0.00012 0.00001 -0.00043 -0.00042 2.09420 R32 2.08822 0.00015 0.00028 0.00036 0.00064 2.08886 A1 1.91955 -0.00003 0.00079 0.00068 0.00147 1.92102 A2 1.49377 0.00008 0.00016 0.00024 0.00039 1.49416 A3 2.00032 -0.00006 -0.00165 -0.00107 -0.00272 1.99760 A4 2.11653 0.00003 0.00068 0.00092 0.00160 2.11813 A5 1.93641 0.00005 0.00203 0.00034 0.00237 1.93878 A6 1.95899 -0.00009 -0.00263 -0.00123 -0.00385 1.95513 A7 2.13772 0.00005 0.00055 0.00031 0.00084 2.13856 A8 1.64754 -0.00006 -0.00103 -0.00027 -0.00130 1.64624 A9 2.47993 0.00001 0.00055 -0.00040 0.00016 2.48009 A10 1.88188 0.00002 0.00023 0.00087 0.00108 1.88296 A11 1.95507 -0.00006 -0.00007 -0.00131 -0.00138 1.95369 A12 1.92395 0.00004 0.00007 0.00066 0.00072 1.92467 A13 1.92512 0.00005 -0.00102 -0.00011 -0.00114 1.92399 A14 1.92268 -0.00006 0.00138 -0.00028 0.00110 1.92378 A15 1.85559 0.00001 -0.00054 0.00016 -0.00039 1.85521 A16 1.96852 0.00004 0.00102 0.00030 0.00132 1.96983 A17 1.90054 0.00001 -0.00061 0.00030 -0.00031 1.90023 A18 1.91198 -0.00003 0.00016 -0.00040 -0.00025 1.91173 A19 1.90679 -0.00003 -0.00018 0.00003 -0.00016 1.90663 A20 1.91474 0.00000 0.00015 -0.00051 -0.00036 1.91438 A21 1.85793 0.00001 -0.00064 0.00030 -0.00034 1.85759 A22 1.96770 0.00003 0.00029 0.00014 0.00043 1.96813 A23 1.90857 0.00001 0.00018 -0.00003 0.00015 1.90872 A24 1.91031 -0.00003 0.00042 -0.00042 0.00001 1.91031 A25 1.91126 -0.00005 0.00001 -0.00037 -0.00036 1.91090 A26 1.90874 0.00001 -0.00043 0.00014 -0.00028 1.90846 A27 1.85378 0.00003 -0.00053 0.00055 0.00003 1.85381 A28 1.90313 -0.00004 -0.00044 -0.00019 -0.00064 1.90249 A29 1.93503 0.00007 0.00047 0.00062 0.00109 1.93612 A30 1.92439 0.00004 0.00033 0.00062 0.00095 1.92535 A31 1.92688 -0.00002 -0.00084 -0.00059 -0.00143 1.92545 A32 1.91893 -0.00003 0.00082 -0.00045 0.00037 1.91930 A33 1.85528 -0.00001 -0.00031 -0.00001 -0.00033 1.85496 A34 1.49371 -0.00003 -0.00008 -0.00005 -0.00013 1.49358 A35 2.11623 0.00003 0.00052 -0.00049 0.00006 2.11629 A36 1.94938 0.00002 0.00141 0.00014 0.00153 1.95091 A37 1.95557 0.00002 -0.00128 0.00017 -0.00115 1.95442 A38 1.98219 0.00002 -0.00087 0.00129 0.00044 1.98263 A39 1.93047 -0.00005 0.00004 -0.00068 -0.00064 1.92982 A40 1.64816 0.00002 0.00098 0.00007 0.00104 1.64920 A41 2.47455 -0.00002 -0.00081 -0.00063 -0.00142 2.47313 A42 2.14706 0.00000 0.00049 0.00048 0.00090 2.14796 A43 1.88974 -0.00001 -0.00021 -0.00032 -0.00061 1.88913 A44 1.94308 -0.00003 -0.00164 -0.00006 -0.00168 1.94140 A45 1.92779 0.00004 0.00119 0.00052 0.00174 1.92952 A46 1.92603 0.00000 0.00091 -0.00043 0.00050 1.92653 A47 1.92749 0.00000 -0.00023 0.00010 -0.00011 1.92738 A48 1.85007 0.00000 0.00000 0.00020 0.00019 1.85026 A49 1.95165 0.00008 -0.00038 -0.00056 -0.00098 1.95067 A50 1.91014 -0.00001 0.00073 -0.00019 0.00054 1.91069 A51 1.91544 -0.00004 0.00003 -0.00016 -0.00011 1.91533 A52 1.90995 -0.00001 0.00027 0.00036 0.00065 1.91060 A53 1.91624 -0.00001 -0.00060 0.00061 0.00001 1.91625 A54 1.85805 0.00000 -0.00002 -0.00004 -0.00006 1.85799 A55 1.98941 -0.00006 -0.00024 -0.00163 -0.00193 1.98748 A56 1.90917 0.00005 0.00079 0.00059 0.00139 1.91057 A57 1.89847 -0.00001 -0.00035 -0.00013 -0.00045 1.89802 A58 1.90677 0.00000 -0.00039 0.00085 0.00050 1.90726 A59 1.90087 0.00005 0.00003 0.00039 0.00042 1.90129 A60 1.85430 -0.00002 0.00018 0.00003 0.00020 1.85450 A61 1.95637 -0.00003 -0.00009 -0.00072 -0.00093 1.95544 A62 1.92620 -0.00001 0.00074 -0.00012 0.00064 1.92685 A63 1.91352 0.00002 -0.00038 -0.00023 -0.00057 1.91295 A64 1.89984 0.00003 -0.00006 0.00108 0.00107 1.90091 A65 1.91817 -0.00001 -0.00061 -0.00007 -0.00066 1.91752 A66 1.84652 0.00000 0.00043 0.00013 0.00054 1.84706 D1 -0.85608 0.00008 0.00175 0.00280 0.00456 -0.85152 D2 2.12415 0.00005 0.00209 0.00113 0.00321 2.12736 D3 -2.98061 0.00002 0.00085 0.00163 0.00249 -2.97812 D4 -0.00039 -0.00001 0.00119 -0.00004 0.00114 0.00076 D5 1.33958 0.00008 0.00386 0.00299 0.00685 1.34643 D6 -1.96338 0.00005 0.00419 0.00132 0.00550 -1.95788 D7 0.87378 -0.00009 -0.00011 -0.00113 -0.00124 0.87254 D8 2.99876 -0.00010 -0.00115 -0.00160 -0.00275 2.99602 D9 -1.23462 -0.00005 -0.00104 -0.00085 -0.00188 -1.23651 D10 2.56992 0.00000 0.00092 0.00002 0.00094 2.57085 D11 -1.58829 -0.00001 -0.00012 -0.00044 -0.00057 -1.58886 D12 0.46151 0.00004 -0.00001 0.00031 0.00029 0.46181 D13 -1.35773 -0.00004 -0.00008 -0.00051 -0.00060 -1.35833 D14 0.76726 -0.00004 -0.00112 -0.00098 -0.00211 0.76515 D15 2.81705 0.00001 -0.00101 -0.00023 -0.00124 2.81581 D16 0.00034 0.00001 -0.00104 0.00003 -0.00100 -0.00066 D17 1.97555 0.00002 -0.00252 0.00011 -0.00243 1.97313 D18 -1.98298 0.00000 -0.00019 -0.00136 -0.00156 -1.98454 D19 -1.93243 -0.00001 -0.00217 -0.00106 -0.00322 -1.93565 D20 0.04278 0.00000 -0.00365 -0.00098 -0.00465 0.03814 D21 2.36744 -0.00002 -0.00133 -0.00245 -0.00378 2.36366 D22 2.00424 -0.00003 -0.00304 -0.00116 -0.00418 2.00006 D23 -2.30373 -0.00002 -0.00451 -0.00107 -0.00561 -2.30934 D24 0.02093 -0.00004 -0.00219 -0.00255 -0.00474 0.01618 D25 0.80164 -0.00007 -0.00357 -0.00287 -0.00645 0.79520 D26 2.92297 -0.00002 -0.00474 -0.00325 -0.00800 2.91497 D27 -1.29780 -0.00003 -0.00542 -0.00346 -0.00889 -1.30669 D28 -2.07618 -0.00002 -0.00390 -0.00024 -0.00413 -2.08031 D29 0.04514 0.00003 -0.00507 -0.00062 -0.00568 0.03946 D30 2.10756 0.00002 -0.00575 -0.00082 -0.00657 2.10099 D31 0.00040 0.00001 -0.00122 0.00004 -0.00117 -0.00078 D32 -2.95038 -0.00001 -0.00563 0.00050 -0.00511 -2.95549 D33 2.91958 -0.00002 -0.00086 -0.00212 -0.00297 2.91661 D34 -0.03119 -0.00004 -0.00527 -0.00166 -0.00691 -0.03810 D35 -0.83035 0.00002 0.00256 0.00113 0.00369 -0.82666 D36 1.28936 0.00001 0.00258 0.00157 0.00414 1.29351 D37 -2.96837 0.00001 0.00156 0.00187 0.00343 -2.96494 D38 -2.97018 0.00004 0.00314 0.00225 0.00540 -2.96478 D39 -0.85046 0.00003 0.00316 0.00269 0.00585 -0.84462 D40 1.17499 0.00004 0.00214 0.00299 0.00513 1.18012 D41 1.26990 0.00004 0.00359 0.00230 0.00589 1.27578 D42 -2.89358 0.00003 0.00360 0.00273 0.00634 -2.88724 D43 -0.86813 0.00003 0.00259 0.00304 0.00562 -0.86250 D44 1.00997 0.00002 -0.00083 0.00009 -0.00074 1.00923 D45 3.14052 -0.00001 -0.00049 -0.00031 -0.00080 3.13972 D46 -1.11859 0.00001 -0.00078 0.00011 -0.00068 -1.11927 D47 -1.10619 0.00000 -0.00061 -0.00050 -0.00111 -1.10730 D48 1.02435 -0.00003 -0.00027 -0.00090 -0.00117 1.02319 D49 3.04843 -0.00001 -0.00056 -0.00049 -0.00104 3.04738 D50 -3.13674 0.00001 0.00018 -0.00059 -0.00041 -3.13715 D51 -1.00619 -0.00002 0.00052 -0.00099 -0.00047 -1.00666 D52 1.01788 0.00000 0.00023 -0.00058 -0.00035 1.01753 D53 -1.01556 0.00001 -0.00016 -0.00003 -0.00020 -1.01576 D54 3.13771 -0.00003 0.00008 -0.00030 -0.00022 3.13749 D55 1.09618 0.00002 0.00047 0.00034 0.00081 1.09699 D56 3.13860 0.00001 -0.00060 0.00017 -0.00043 3.13817 D57 1.00868 -0.00003 -0.00035 -0.00010 -0.00045 1.00823 D58 -1.03285 0.00001 0.00003 0.00054 0.00057 -1.03227 D59 1.11389 0.00000 0.00027 -0.00037 -0.00010 1.11379 D60 -1.01603 -0.00004 0.00051 -0.00064 -0.00013 -1.01615 D61 -3.05756 0.00000 0.00090 0.00000 0.00090 -3.05665 D62 -0.00039 -0.00001 0.00119 -0.00004 0.00114 0.00076 D63 3.00081 0.00000 0.00421 -0.00053 0.00369 3.00450 D64 -2.12990 -0.00004 0.00087 0.00049 0.00132 -2.12858 D65 0.87129 -0.00003 0.00389 0.00000 0.00387 0.87516 D66 1.95022 0.00000 0.00261 0.00021 0.00280 1.95302 D67 -1.33177 0.00001 0.00563 -0.00028 0.00535 -1.32642 D68 -2.13155 0.00008 0.00714 0.01063 0.01778 -2.11377 D69 -0.01080 0.00009 0.00752 0.01144 0.01895 0.00815 D70 2.01643 0.00009 0.00825 0.01138 0.01965 2.03608 D71 -0.41165 0.00007 0.00643 0.01044 0.01686 -0.39478 D72 1.70910 0.00008 0.00681 0.01124 0.01804 1.72714 D73 -2.54685 0.00008 0.00754 0.01119 0.01873 -2.52812 D74 1.81925 0.00007 0.00428 0.01176 0.01603 1.83528 D75 -2.34319 0.00009 0.00467 0.01256 0.01721 -2.32598 D76 -0.31595 0.00009 0.00540 0.01251 0.01790 -0.29805 D77 2.64093 0.00002 -0.00521 -0.00790 -0.01312 2.62781 D78 -1.52207 -0.00001 -0.00525 -0.00868 -0.01395 -1.53602 D79 0.52839 -0.00001 -0.00552 -0.00813 -0.01366 0.51474 D80 -0.27319 0.00000 -0.01044 -0.00727 -0.01772 -0.29092 D81 1.84699 -0.00003 -0.01048 -0.00805 -0.01855 1.82844 D82 -2.38573 -0.00003 -0.01076 -0.00751 -0.01826 -2.40399 D83 -0.67985 -0.00004 0.00755 0.00459 0.01214 -0.66771 D84 1.43941 -0.00002 0.00814 0.00455 0.01268 1.45209 D85 -2.81074 -0.00005 0.00856 0.00431 0.01286 -2.79788 D86 -2.81051 0.00001 0.00915 0.00513 0.01428 -2.79623 D87 -0.69125 0.00003 0.00974 0.00509 0.01483 -0.67642 D88 1.34178 0.00000 0.01015 0.00485 0.01501 1.35679 D89 1.43287 0.00001 0.00874 0.00508 0.01382 1.44668 D90 -2.73105 0.00003 0.00933 0.00505 0.01436 -2.71669 D91 -0.69802 0.00000 0.00975 0.00480 0.01454 -0.68348 D92 1.10776 0.00004 0.00183 0.00551 0.00731 1.11507 D93 -3.03525 0.00004 0.00176 0.00592 0.00765 -3.02760 D94 -1.01683 0.00003 0.00221 0.00621 0.00840 -1.00843 D95 -1.01162 0.00002 0.00098 0.00587 0.00683 -1.00479 D96 1.12856 0.00001 0.00090 0.00627 0.00717 1.13572 D97 -3.13621 0.00001 0.00135 0.00656 0.00792 -3.12829 D98 -3.04499 0.00004 0.00119 0.00535 0.00652 -3.03847 D99 -0.90482 0.00003 0.00111 0.00576 0.00686 -0.89796 D100 1.11361 0.00002 0.00156 0.00605 0.00761 1.12122 D101 -0.48186 -0.00002 -0.00863 -0.01252 -0.02116 -0.50303 D102 -2.61768 -0.00001 -0.00947 -0.01264 -0.02210 -2.63978 D103 1.65069 -0.00002 -0.00962 -0.01336 -0.02299 1.62770 D104 -2.62335 -0.00004 -0.00920 -0.01278 -0.02200 -2.64535 D105 1.52402 -0.00003 -0.01004 -0.01290 -0.02294 1.50109 D106 -0.49080 -0.00004 -0.01019 -0.01363 -0.02382 -0.51462 D107 1.64140 -0.00004 -0.00922 -0.01350 -0.02274 1.61866 D108 -0.49441 -0.00003 -0.01006 -0.01362 -0.02368 -0.51809 D109 -2.50923 -0.00004 -0.01020 -0.01435 -0.02457 -2.53380 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.058074 0.001800 NO RMS Displacement 0.010759 0.001200 NO Predicted change in Energy=-1.498584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839955 1.447740 0.228917 2 6 0 -0.009449 2.077733 -0.889324 3 6 0 0.588389 2.731462 -2.064197 4 6 0 1.717853 1.817066 -2.593090 5 6 0 2.655431 1.318520 -1.478136 6 6 0 1.909230 0.545104 -0.372545 7 6 0 -0.523672 0.860449 0.767424 8 6 0 -1.168282 1.578491 -0.429664 9 6 0 -2.580734 1.404162 -0.805220 10 6 0 -3.113697 0.133601 -0.106164 11 6 0 -2.058623 -0.986572 -0.076381 12 6 0 -0.800981 -0.639037 0.750449 13 1 0 -0.158680 2.916022 -2.859456 14 1 0 1.263701 0.946055 -3.104716 15 1 0 3.436423 0.671357 -1.918081 16 1 0 2.618361 0.203500 0.401857 17 1 0 -3.185148 2.286762 -0.515044 18 1 0 -3.417406 0.381664 0.928281 19 1 0 -2.514127 -1.911196 0.323231 20 1 0 0.066536 -1.187607 0.332604 21 1 0 0.997508 3.723857 -1.785173 22 1 0 2.303516 2.358024 -3.357529 23 1 0 3.185038 2.180385 -1.029105 24 1 0 1.447435 -0.369040 -0.795929 25 1 0 -0.919262 -1.006072 1.786379 26 1 0 -1.753156 -1.215745 -1.116308 27 1 0 -4.023182 -0.222718 -0.622434 28 1 0 -2.682482 1.312135 -1.905470 29 1 0 1.282574 2.174031 0.929849 30 1 0 -0.799538 1.295000 1.744369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539104 0.000000 3 C 2.640000 1.471427 0.000000 4 C 2.978394 2.440151 1.546460 0.000000 5 C 2.495332 2.832788 2.571485 1.539715 0.000000 6 C 1.523108 2.509451 3.063735 2.566190 1.541856 7 C 1.579360 2.119203 3.571476 4.151217 3.919064 8 C 2.117508 1.342917 2.662129 3.614845 3.973369 9 C 3.573856 2.659376 3.659247 4.673844 5.279922 10 C 4.179785 3.745577 4.928308 5.688825 6.047245 11 C 3.797478 3.774912 4.978139 5.334415 5.431452 12 C 2.705421 3.270508 4.605740 4.853474 4.554712 13 H 3.562467 2.146256 1.106622 2.190897 3.518420 14 H 3.397698 2.794560 2.174030 1.107553 2.172879 15 H 3.457458 3.861381 3.518051 2.172964 1.105585 16 H 2.177332 3.476390 4.073426 3.519122 2.186096 17 H 4.178383 3.204503 4.103317 5.345867 5.998116 18 H 4.444182 4.218355 5.524751 6.389939 6.599083 19 H 4.747759 4.863668 6.072865 6.349371 6.356124 20 H 2.748451 3.487309 4.623428 4.507171 4.032595 21 H 3.043367 2.127493 1.109089 2.192597 2.937452 22 H 3.979098 3.394172 2.180327 1.104538 2.176357 23 H 2.760218 3.199191 2.849156 2.175013 1.106763 24 H 2.172563 2.849199 3.458262 2.842881 2.184609 25 H 3.397312 4.182942 5.573967 5.839883 5.370216 26 H 3.953228 3.733502 4.686339 4.840117 5.097946 27 H 5.212037 4.633936 5.663254 6.403411 6.907352 28 H 4.120868 2.960371 3.569073 4.482267 5.354995 29 H 1.102141 2.233380 3.123609 3.567631 2.900867 30 H 2.237825 2.858890 4.300574 5.042159 4.724607 6 7 8 9 10 6 C 0.000000 7 C 2.705177 0.000000 8 C 3.246881 1.537572 0.000000 9 C 4.591837 2.645815 1.471887 0.000000 10 C 5.046790 2.828374 2.444790 1.545010 0.000000 11 C 4.263521 2.545500 2.738077 2.553315 1.539108 12 C 3.163629 1.525007 2.538702 3.124466 2.584456 13 H 4.010266 4.184836 2.951639 3.517378 4.904549 14 H 2.835882 4.265618 3.670207 4.503024 5.367775 15 H 2.176451 4.788532 4.923575 6.162925 6.817352 16 H 1.104200 3.230726 4.113478 5.470760 5.754951 17 H 5.385756 3.280632 2.139318 1.108377 2.192804 18 H 5.485610 2.937484 2.887035 2.179576 1.106279 19 H 5.107211 3.441110 3.815241 3.502776 2.173720 20 H 2.625842 2.175304 3.123640 3.875557 3.471597 21 H 3.596001 4.126601 3.336262 4.375512 5.710605 22 H 3.514580 5.220245 4.607976 5.592855 6.698181 23 H 2.175523 4.327156 4.435426 5.822093 6.686943 24 H 1.108228 2.800174 3.281616 4.401190 4.640296 25 H 3.881684 2.163022 3.413623 3.909744 3.113859 26 H 4.131205 3.061154 2.936207 2.765063 2.166148 27 H 5.987112 3.918103 3.381119 2.181927 1.104835 28 H 4.901226 3.465378 2.131137 1.108770 2.193716 29 H 2.177689 2.239286 2.865247 4.304452 4.956196 30 H 3.518678 1.104246 2.223232 3.112070 3.182554 11 12 13 14 15 11 C 0.000000 12 C 1.544698 0.000000 13 H 5.156116 5.107094 0.000000 14 H 4.893230 4.651636 2.442149 0.000000 15 H 6.027945 5.176270 4.341598 2.490840 0.000000 16 H 4.849657 3.538826 5.070098 3.831781 2.504042 17 H 3.489441 3.980706 3.879657 5.319412 6.958681 18 H 2.174329 2.814096 5.602608 6.204544 7.427023 19 H 1.105488 2.176183 6.243370 5.846939 6.863097 20 H 2.173473 1.108201 5.203819 4.219109 4.458415 21 H 5.869245 5.357124 1.772978 3.086784 3.909441 22 H 6.401602 5.957831 2.573295 1.771662 2.490048 23 H 6.199459 5.196566 3.882241 3.085979 1.769361 24 H 3.632016 2.742181 4.198736 2.663406 2.509527 25 H 2.183666 1.105376 6.127404 5.700784 5.958925 26 H 1.107826 2.173479 4.759456 4.210531 5.579939 27 H 2.177415 3.527139 5.458051 5.956415 7.623895 28 H 3.003135 3.794868 3.138808 4.140600 6.152378 29 H 4.708026 3.505244 4.121479 4.217344 3.873990 30 H 3.178993 2.174483 4.922765 5.281320 5.634344 16 17 18 19 20 16 H 0.000000 17 H 6.233891 0.000000 18 H 6.061300 2.401360 0.000000 19 H 5.551627 4.333108 2.537559 0.000000 20 H 2.907196 4.833548 3.867208 2.680203 0.000000 21 H 4.450076 4.601421 6.166405 6.966403 5.429010 22 H 4.344431 6.181442 7.416409 7.415114 5.585038 23 H 2.505364 6.391779 7.117516 7.144952 4.787763 24 H 1.770187 5.347242 5.215663 4.395991 1.962274 25 H 3.986822 4.612324 2.983767 2.345984 1.765847 26 H 4.840377 3.831406 3.082497 1.770594 2.326245 27 H 6.733568 2.647890 1.771147 2.454076 4.309165 28 H 5.886575 1.770834 3.071813 3.922412 4.337601 29 H 2.438462 4.696909 5.030149 5.609991 3.624370 30 H 3.830894 3.432153 2.890227 3.903734 2.984376 21 22 23 24 25 21 H 0.000000 22 H 2.458345 0.000000 23 H 2.781947 2.496036 0.000000 24 H 4.234718 3.838170 3.094059 0.000000 25 H 6.229142 6.939973 5.909801 3.560250 0.000000 26 H 5.693259 5.852477 5.993919 3.326159 3.027364 27 H 6.491127 7.359896 7.609121 5.475323 4.006287 28 H 4.401499 5.297408 5.995804 4.594959 4.702422 29 H 3.139198 4.411098 2.730735 3.077775 3.961664 30 H 4.646115 6.065338 4.934868 3.777702 2.304567 26 27 28 29 30 26 H 0.000000 27 H 2.526466 0.000000 28 H 2.806529 2.408201 0.000000 29 H 4.989288 6.025366 4.950107 0.000000 30 H 3.923863 4.277511 4.106957 2.402360 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 -0.780885 -0.688058 -0.961364 2 6 0 -0.646938 0.784197 -0.533153 3 6 0 -1.801452 1.594592 -0.114280 4 6 0 -2.647731 0.746097 0.863169 5 6 0 -2.905603 -0.681472 0.347153 6 6 0 -1.603870 -1.457591 0.063513 7 6 0 0.798034 -0.713290 -0.933910 8 6 0 0.695607 0.761489 -0.511224 9 6 0 1.857444 1.556265 -0.081204 10 6 0 3.007198 0.583899 0.264669 11 6 0 2.490321 -0.684129 0.967375 12 6 0 1.558321 -1.549118 0.090298 13 1 0 -1.489458 2.539285 0.370309 14 1 0 -2.123812 0.692942 1.837518 15 1 0 -3.511165 -1.235234 1.088072 16 1 0 -1.835068 -2.474485 -0.299436 17 1 0 2.175195 2.263668 -0.873110 18 1 0 3.541607 0.300332 -0.661532 19 1 0 3.348339 -1.295807 1.301678 20 1 0 0.850517 -2.093493 0.746635 21 1 0 -2.408804 1.883079 -0.996311 22 1 0 -3.610684 1.252583 1.053426 23 1 0 -3.513629 -0.635320 -0.576481 24 1 0 -1.027780 -1.585984 1.001492 25 1 0 2.146912 -2.327174 -0.429362 26 1 0 1.945882 -0.385906 1.884942 27 1 0 3.746075 1.093728 0.908715 28 1 0 1.598937 2.178730 0.799183 29 1 0 -1.178863 -0.832863 -1.978891 30 1 0 1.223125 -0.855362 -1.943104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7747037 0.6992189 0.5902120 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 419.2143851731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000520 0.000499 0.000711 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.843116869942E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 -0.000370770 0.000211474 -0.000201268 2 6 0.000267413 -0.000111260 0.000459367 3 6 -0.000164746 -0.000073248 -0.000165760 4 6 -0.000070991 -0.000121725 -0.000146100 5 6 0.000046778 -0.000093473 0.000013598 6 6 0.000268809 -0.000016795 0.000114103 7 6 -0.000249512 -0.000065170 0.000237927 8 6 -0.000287145 0.000395487 -0.000156952 9 6 0.000003554 0.000073803 -0.000107727 10 6 -0.000155363 -0.000156147 -0.000083893 11 6 0.000015360 -0.000201404 -0.000022542 12 6 0.000028523 -0.000184465 0.000024459 13 1 -0.000057498 0.000033050 0.000024490 14 1 0.000055203 0.000081969 0.000027789 15 1 0.000008580 -0.000047514 -0.000002319 16 1 -0.000075212 0.000017957 -0.000030659 17 1 0.000006655 -0.000122662 -0.000013158 18 1 0.000007497 0.000019194 0.000080084 19 1 0.000063392 0.000071990 -0.000091985 20 1 -0.000077049 0.000020571 0.000190699 21 1 0.000126111 0.000055940 -0.000029412 22 1 0.000064359 0.000092229 -0.000058299 23 1 0.000018515 0.000087505 0.000011898 24 1 -0.000023457 -0.000024977 -0.000040091 25 1 -0.000127620 0.000027087 -0.000011451 26 1 0.000020290 0.000029727 0.000030527 27 1 0.000099516 0.000059946 0.000136648 28 1 0.000044313 0.000051675 -0.000025492 29 1 0.000205290 0.000050304 0.000047503 30 1 0.000309205 -0.000161066 -0.000211985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459367 RMS 0.000136457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328177 RMS 0.000064551 Search for a local minimum. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.19D-05 DEPred=-1.50D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.0983D+00 3.3429D-01 Trust test= 1.46D+00 RLast= 1.11D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00418 0.00549 0.00650 0.00782 Eigenvalues --- 0.01366 0.01427 0.02026 0.02108 0.02525 Eigenvalues --- 0.02575 0.03160 0.03329 0.03826 0.04014 Eigenvalues --- 0.04198 0.04227 0.04355 0.04391 0.04799 Eigenvalues --- 0.04807 0.05052 0.05187 0.05403 0.05655 Eigenvalues --- 0.05918 0.06028 0.06546 0.07128 0.07861 Eigenvalues --- 0.07924 0.08180 0.08327 0.08343 0.08445 Eigenvalues --- 0.08457 0.08523 0.08576 0.08763 0.08936 Eigenvalues --- 0.09053 0.09366 0.10568 0.11885 0.12203 Eigenvalues --- 0.12241 0.13326 0.15946 0.17940 0.18771 Eigenvalues --- 0.19223 0.20875 0.21662 0.27054 0.27785 Eigenvalues --- 0.27890 0.28095 0.28251 0.28617 0.30832 Eigenvalues --- 0.31377 0.32242 0.32335 0.32466 0.32525 Eigenvalues --- 0.32584 0.32634 0.32722 0.32768 0.32877 Eigenvalues --- 0.32891 0.32923 0.32969 0.33022 0.33104 Eigenvalues --- 0.33150 0.33194 0.33390 0.34677 0.36955 Eigenvalues --- 0.38662 0.40876 0.42836 0.64770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.38224307D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68412 -0.64004 -0.10633 0.05714 0.00511 Iteration 1 RMS(Cart)= 0.01290007 RMS(Int)= 0.00010439 Iteration 2 RMS(Cart)= 0.00013377 RMS(Int)= 0.00002459 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90848 -0.00017 0.00109 -0.00002 0.00109 2.90958 R2 2.87826 0.00016 -0.00071 -0.00016 -0.00087 2.87739 R3 2.98456 0.00024 0.00019 0.00015 0.00034 2.98490 R4 2.08275 0.00015 -0.00022 0.00036 0.00015 2.08289 R5 2.78059 0.00018 -0.00089 0.00101 0.00012 2.78071 R6 2.53775 0.00006 0.00049 -0.00036 0.00013 2.53788 R7 2.92239 0.00010 -0.00024 0.00039 0.00014 2.92253 R8 2.09121 0.00003 0.00071 0.00021 0.00092 2.09213 R9 2.09587 0.00009 -0.00076 0.00036 -0.00040 2.09548 R10 2.90964 0.00014 -0.00059 0.00063 0.00003 2.90967 R11 2.09297 -0.00010 0.00045 -0.00016 0.00029 2.09326 R12 2.08727 0.00012 -0.00025 0.00042 0.00017 2.08745 R13 2.91369 0.00009 -0.00004 0.00070 0.00066 2.91435 R14 2.08925 0.00003 -0.00013 0.00019 0.00006 2.08931 R15 2.09148 0.00008 0.00001 0.00024 0.00025 2.09173 R16 2.08664 -0.00008 0.00071 -0.00018 0.00053 2.08716 R17 2.09425 0.00005 -0.00068 0.00012 -0.00056 2.09368 R18 2.90559 0.00019 -0.00017 0.00029 0.00010 2.90569 R19 2.88185 0.00017 0.00111 0.00010 0.00119 2.88303 R20 2.08672 -0.00033 -0.00015 -0.00060 -0.00075 2.08597 R21 2.78146 0.00000 0.00016 0.00015 0.00032 2.78178 R22 2.91965 0.00019 0.00022 0.00059 0.00082 2.92047 R23 2.09453 -0.00010 0.00008 -0.00012 -0.00004 2.09449 R24 2.09527 0.00002 -0.00031 -0.00009 -0.00040 2.09487 R25 2.90849 0.00007 0.00035 -0.00007 0.00030 2.90879 R26 2.09056 0.00008 -0.00073 0.00021 -0.00053 2.09004 R27 2.08784 -0.00017 0.00012 -0.00028 -0.00016 2.08768 R28 2.91906 -0.00003 0.00009 -0.00064 -0.00056 2.91849 R29 2.08907 -0.00012 -0.00035 -0.00029 -0.00064 2.08843 R30 2.09349 -0.00003 0.00030 -0.00008 0.00022 2.09371 R31 2.09420 -0.00014 -0.00030 -0.00054 -0.00084 2.09335 R32 2.08886 -0.00001 0.00053 -0.00017 0.00037 2.08922 A1 1.92102 0.00000 0.00137 -0.00024 0.00112 1.92214 A2 1.49416 0.00002 0.00036 -0.00010 0.00026 1.49442 A3 1.99760 0.00002 -0.00199 0.00027 -0.00170 1.99590 A4 2.11813 0.00002 0.00140 -0.00011 0.00130 2.11943 A5 1.93878 -0.00010 0.00123 0.00001 0.00123 1.94001 A6 1.95513 0.00008 -0.00274 0.00016 -0.00258 1.95255 A7 2.13856 0.00006 0.00075 0.00041 0.00115 2.13971 A8 1.64624 0.00012 -0.00092 0.00022 -0.00070 1.64554 A9 2.48009 -0.00018 -0.00019 -0.00074 -0.00091 2.47918 A10 1.88296 0.00003 0.00088 0.00047 0.00134 1.88430 A11 1.95369 -0.00003 -0.00098 -0.00019 -0.00116 1.95254 A12 1.92467 0.00004 0.00047 0.00043 0.00090 1.92558 A13 1.92399 0.00004 -0.00056 -0.00004 -0.00059 1.92340 A14 1.92378 -0.00009 0.00050 -0.00052 -0.00001 1.92377 A15 1.85521 0.00001 -0.00033 -0.00018 -0.00051 1.85469 A16 1.96983 -0.00007 0.00094 -0.00009 0.00086 1.97069 A17 1.90023 0.00003 -0.00006 -0.00007 -0.00014 1.90009 A18 1.91173 0.00001 -0.00034 -0.00002 -0.00036 1.91137 A19 1.90663 0.00001 -0.00001 0.00008 0.00007 1.90670 A20 1.91438 0.00004 -0.00035 0.00014 -0.00020 1.91419 A21 1.85759 -0.00001 -0.00025 -0.00005 -0.00030 1.85729 A22 1.96813 -0.00001 0.00047 0.00021 0.00067 1.96880 A23 1.90872 0.00001 0.00023 -0.00005 0.00018 1.90890 A24 1.91031 -0.00002 -0.00015 -0.00008 -0.00023 1.91008 A25 1.91090 -0.00001 -0.00039 0.00000 -0.00039 1.91051 A26 1.90846 0.00002 -0.00020 -0.00007 -0.00027 1.90819 A27 1.85381 0.00001 0.00002 -0.00002 0.00000 1.85381 A28 1.90249 0.00004 -0.00043 0.00044 0.00001 1.90250 A29 1.93612 -0.00004 0.00092 -0.00052 0.00039 1.93651 A30 1.92535 0.00000 0.00052 -0.00008 0.00044 1.92579 A31 1.92545 0.00003 -0.00096 0.00026 -0.00071 1.92474 A32 1.91930 -0.00004 0.00024 -0.00010 0.00013 1.91943 A33 1.85496 0.00001 -0.00028 0.00000 -0.00028 1.85468 A34 1.49358 -0.00008 -0.00024 -0.00007 -0.00030 1.49328 A35 2.11629 0.00010 0.00080 -0.00041 0.00042 2.11671 A36 1.95091 -0.00004 0.00069 -0.00031 0.00037 1.95128 A37 1.95442 0.00007 -0.00039 0.00045 0.00001 1.95442 A38 1.98263 0.00003 0.00017 0.00075 0.00094 1.98357 A39 1.92982 -0.00007 -0.00087 -0.00021 -0.00108 1.92874 A40 1.64920 -0.00006 0.00079 -0.00005 0.00074 1.64994 A41 2.47313 0.00010 -0.00093 -0.00077 -0.00165 2.47148 A42 2.14796 -0.00005 0.00052 0.00041 0.00087 2.14883 A43 1.88913 -0.00001 -0.00046 -0.00002 -0.00056 1.88856 A44 1.94140 0.00004 -0.00114 0.00027 -0.00084 1.94056 A45 1.92952 -0.00003 0.00111 -0.00038 0.00075 1.93028 A46 1.92653 -0.00005 0.00047 -0.00007 0.00042 1.92695 A47 1.92738 0.00006 -0.00006 0.00021 0.00018 1.92756 A48 1.85026 0.00000 0.00010 -0.00001 0.00009 1.85035 A49 1.95067 0.00008 -0.00071 -0.00045 -0.00119 1.94948 A50 1.91069 -0.00002 0.00034 0.00009 0.00043 1.91111 A51 1.91533 -0.00002 0.00008 0.00037 0.00049 1.91582 A52 1.91060 -0.00003 0.00028 -0.00020 0.00008 1.91068 A53 1.91625 -0.00002 0.00013 0.00031 0.00045 1.91670 A54 1.85799 0.00000 -0.00009 -0.00010 -0.00020 1.85779 A55 1.98748 -0.00004 -0.00150 -0.00144 -0.00307 1.98441 A56 1.91057 0.00001 0.00106 0.00046 0.00156 1.91213 A57 1.89802 0.00003 -0.00027 0.00058 0.00035 1.89837 A58 1.90726 0.00001 0.00031 0.00026 0.00063 1.90790 A59 1.90129 0.00000 0.00034 0.00007 0.00042 1.90171 A60 1.85450 -0.00001 0.00016 0.00017 0.00030 1.85481 A61 1.95544 0.00001 -0.00079 -0.00005 -0.00104 1.95440 A62 1.92685 0.00001 0.00056 0.00053 0.00115 1.92799 A63 1.91295 0.00001 -0.00025 -0.00038 -0.00057 1.91238 A64 1.90091 -0.00001 0.00080 0.00045 0.00131 1.90222 A65 1.91752 -0.00001 -0.00058 -0.00062 -0.00116 1.91636 A66 1.84706 -0.00001 0.00033 0.00009 0.00039 1.84744 D1 -0.85152 0.00009 0.00388 0.00060 0.00448 -0.84704 D2 2.12736 0.00005 0.00229 0.00003 0.00233 2.12969 D3 -2.97812 0.00007 0.00206 0.00079 0.00283 -2.97529 D4 0.00076 0.00002 0.00047 0.00022 0.00068 0.00144 D5 1.34643 -0.00003 0.00512 0.00062 0.00573 1.35216 D6 -1.95788 -0.00007 0.00353 0.00006 0.00358 -1.95430 D7 0.87254 -0.00005 -0.00144 0.00000 -0.00144 0.87110 D8 2.99602 -0.00001 -0.00234 0.00028 -0.00206 2.99396 D9 -1.23651 -0.00002 -0.00179 -0.00010 -0.00189 -1.23839 D10 2.57085 -0.00003 0.00054 -0.00033 0.00021 2.57106 D11 -1.58886 0.00001 -0.00036 -0.00005 -0.00041 -1.58927 D12 0.46181 0.00000 0.00019 -0.00043 -0.00024 0.46156 D13 -1.35833 -0.00001 -0.00082 -0.00018 -0.00100 -1.35933 D14 0.76515 0.00003 -0.00172 0.00010 -0.00162 0.76353 D15 2.81581 0.00002 -0.00117 -0.00028 -0.00145 2.81436 D16 -0.00066 -0.00002 -0.00041 -0.00019 -0.00060 -0.00126 D17 1.97313 0.00003 -0.00088 0.00022 -0.00070 1.97242 D18 -1.98454 -0.00002 -0.00056 -0.00095 -0.00152 -1.98606 D19 -1.93565 -0.00003 -0.00246 0.00017 -0.00227 -1.93792 D20 0.03814 0.00002 -0.00293 0.00058 -0.00238 0.03576 D21 2.36366 -0.00003 -0.00261 -0.00059 -0.00320 2.36046 D22 2.00006 0.00002 -0.00269 0.00008 -0.00259 1.99747 D23 -2.30934 0.00007 -0.00316 0.00050 -0.00270 -2.31204 D24 0.01618 0.00002 -0.00284 -0.00067 -0.00352 0.01266 D25 0.79520 -0.00001 -0.00505 -0.00097 -0.00603 0.78917 D26 2.91497 0.00004 -0.00576 -0.00082 -0.00659 2.90838 D27 -1.30669 0.00006 -0.00649 -0.00089 -0.00738 -1.31406 D28 -2.08031 -0.00001 -0.00248 -0.00029 -0.00276 -2.08307 D29 0.03946 0.00005 -0.00319 -0.00014 -0.00332 0.03614 D30 2.10099 0.00006 -0.00391 -0.00021 -0.00411 2.09688 D31 -0.00078 -0.00002 -0.00048 -0.00023 -0.00070 -0.00148 D32 -2.95549 0.00002 -0.00334 0.00266 -0.00066 -2.95615 D33 2.91661 -0.00002 -0.00251 -0.00074 -0.00325 2.91336 D34 -0.03810 0.00003 -0.00537 0.00214 -0.00321 -0.04131 D35 -0.82666 0.00002 0.00287 0.00137 0.00425 -0.82241 D36 1.29351 0.00001 0.00343 0.00137 0.00480 1.29831 D37 -2.96494 0.00002 0.00291 0.00126 0.00417 -2.96077 D38 -2.96478 0.00002 0.00384 0.00133 0.00518 -2.95960 D39 -0.84462 0.00000 0.00441 0.00133 0.00574 -0.83888 D40 1.18012 0.00001 0.00388 0.00122 0.00510 1.18523 D41 1.27578 0.00003 0.00428 0.00188 0.00617 1.28195 D42 -2.88724 0.00002 0.00485 0.00188 0.00673 -2.88051 D43 -0.86250 0.00003 0.00432 0.00177 0.00610 -0.85641 D44 1.00923 0.00000 -0.00069 -0.00107 -0.00176 1.00748 D45 3.13972 -0.00001 -0.00071 -0.00096 -0.00167 3.13805 D46 -1.11927 0.00000 -0.00064 -0.00106 -0.00170 -1.12097 D47 -1.10730 0.00000 -0.00123 -0.00097 -0.00220 -1.10950 D48 1.02319 -0.00001 -0.00125 -0.00087 -0.00212 1.02107 D49 3.04738 0.00000 -0.00118 -0.00097 -0.00215 3.04523 D50 -3.13715 -0.00001 -0.00073 -0.00105 -0.00178 -3.13893 D51 -1.00666 -0.00002 -0.00075 -0.00094 -0.00169 -1.00836 D52 1.01753 -0.00002 -0.00068 -0.00105 -0.00172 1.01581 D53 -1.01576 0.00001 0.00028 -0.00001 0.00027 -1.01549 D54 3.13749 0.00001 0.00003 0.00019 0.00022 3.13771 D55 1.09699 0.00000 0.00080 0.00010 0.00090 1.09789 D56 3.13817 0.00000 -0.00006 -0.00008 -0.00014 3.13803 D57 1.00823 0.00000 -0.00030 0.00012 -0.00019 1.00804 D58 -1.03227 0.00000 0.00047 0.00003 0.00050 -1.03178 D59 1.11379 -0.00002 0.00025 -0.00002 0.00023 1.11402 D60 -1.01615 -0.00001 0.00000 0.00018 0.00019 -1.01597 D61 -3.05665 -0.00002 0.00077 0.00010 0.00087 -3.05578 D62 0.00076 0.00002 0.00047 0.00022 0.00068 0.00144 D63 3.00450 0.00001 0.00236 -0.00207 0.00029 3.00479 D64 -2.12858 -0.00007 -0.00024 0.00063 0.00035 -2.12823 D65 0.87516 -0.00008 0.00165 -0.00166 -0.00005 0.87512 D66 1.95302 -0.00006 0.00114 -0.00008 0.00104 1.95407 D67 -1.32642 -0.00007 0.00302 -0.00237 0.00065 -1.32577 D68 -2.11377 0.00006 0.01192 0.01166 0.02359 -2.09018 D69 0.00815 0.00006 0.01280 0.01257 0.02536 0.03352 D70 2.03608 0.00006 0.01338 0.01276 0.02616 2.06224 D71 -0.39478 0.00006 0.01176 0.01167 0.02343 -0.37136 D72 1.72714 0.00006 0.01264 0.01258 0.02520 1.75234 D73 -2.52812 0.00007 0.01322 0.01277 0.02599 -2.50212 D74 1.83528 0.00010 0.01098 0.01286 0.02382 1.85910 D75 -2.32598 0.00011 0.01186 0.01377 0.02559 -2.30039 D76 -0.29805 0.00011 0.01243 0.01396 0.02639 -0.27166 D77 2.62781 -0.00002 -0.00741 -0.01048 -0.01789 2.60992 D78 -1.53602 -0.00006 -0.00785 -0.01041 -0.01827 -1.55429 D79 0.51474 -0.00006 -0.00773 -0.01049 -0.01822 0.49652 D80 -0.29092 0.00003 -0.01078 -0.00696 -0.01773 -0.30865 D81 1.82844 -0.00001 -0.01122 -0.00689 -0.01811 1.81033 D82 -2.40399 -0.00001 -0.01110 -0.00697 -0.01805 -2.42204 D83 -0.66771 0.00000 0.00721 0.00559 0.01282 -0.65489 D84 1.45209 0.00000 0.00733 0.00510 0.01243 1.46452 D85 -2.79788 -0.00002 0.00746 0.00524 0.01271 -2.78518 D86 -2.79623 -0.00001 0.00863 0.00532 0.01397 -2.78226 D87 -0.67642 -0.00001 0.00875 0.00483 0.01358 -0.66284 D88 1.35679 -0.00003 0.00888 0.00497 0.01386 1.37064 D89 1.44668 -0.00001 0.00825 0.00524 0.01350 1.46018 D90 -2.71669 -0.00001 0.00837 0.00475 0.01311 -2.70358 D91 -0.68348 -0.00003 0.00850 0.00489 0.01339 -0.67010 D92 1.11507 0.00001 0.00555 0.00445 0.00996 1.12503 D93 -3.02760 0.00001 0.00570 0.00413 0.00980 -3.01780 D94 -1.00843 0.00002 0.00632 0.00491 0.01121 -0.99721 D95 -1.00479 0.00000 0.00539 0.00477 0.01015 -0.99464 D96 1.13572 0.00000 0.00555 0.00445 0.00999 1.14571 D97 -3.12829 0.00001 0.00616 0.00523 0.01140 -3.11688 D98 -3.03847 0.00003 0.00527 0.00484 0.01009 -3.02838 D99 -0.89796 0.00003 0.00542 0.00451 0.00993 -0.88803 D100 1.12122 0.00004 0.00604 0.00529 0.01134 1.13256 D101 -0.50303 -0.00002 -0.01458 -0.01301 -0.02759 -0.53062 D102 -2.63978 -0.00003 -0.01533 -0.01396 -0.02927 -2.66905 D103 1.62770 -0.00001 -0.01585 -0.01397 -0.02983 1.59787 D104 -2.64535 -0.00002 -0.01515 -0.01280 -0.02795 -2.67330 D105 1.50109 -0.00003 -0.01590 -0.01375 -0.02963 1.47146 D106 -0.51462 -0.00001 -0.01642 -0.01376 -0.03019 -0.54481 D107 1.61866 -0.00001 -0.01569 -0.01319 -0.02890 1.58976 D108 -0.51809 -0.00002 -0.01644 -0.01413 -0.03057 -0.54867 D109 -2.53380 0.00000 -0.01696 -0.01415 -0.03114 -2.56494 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.069818 0.001800 NO RMS Displacement 0.012904 0.001200 NO Predicted change in Energy=-1.201862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840975 1.448022 0.229899 2 6 0 -0.010389 2.077979 -0.887666 3 6 0 0.584142 2.725484 -2.067728 4 6 0 1.713951 1.810591 -2.595247 5 6 0 2.652836 1.313969 -1.480510 6 6 0 1.908398 0.543650 -0.371086 7 6 0 -0.522421 0.864470 0.773554 8 6 0 -1.168777 1.582438 -0.422704 9 6 0 -2.582808 1.412049 -0.794769 10 6 0 -3.110348 0.129402 -0.112916 11 6 0 -2.045724 -0.982087 -0.090271 12 6 0 -0.803874 -0.634915 0.759699 13 1 0 -0.166000 2.903531 -2.862256 14 1 0 1.259876 0.938607 -3.105610 15 1 0 3.432714 0.665041 -1.919910 16 1 0 2.619727 0.204078 0.402593 17 1 0 -3.186396 2.289344 -0.487372 18 1 0 -3.421614 0.362972 0.922360 19 1 0 -2.496305 -1.918321 0.286285 20 1 0 0.069902 -1.189388 0.364484 21 1 0 0.991699 3.720512 -1.796755 22 1 0 2.298876 2.350716 -3.360970 23 1 0 3.183813 2.176736 -1.034517 24 1 0 1.446044 -0.371594 -0.790688 25 1 0 -0.946467 -0.994544 1.795372 26 1 0 -1.723931 -1.188722 -1.130120 27 1 0 -4.014122 -0.228240 -0.638044 28 1 0 -2.690149 1.337477 -1.895593 29 1 0 1.283930 2.175944 0.929044 30 1 0 -0.794031 1.299931 1.750835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539681 0.000000 3 C 2.641394 1.471488 0.000000 4 C 2.979092 2.441450 1.546536 0.000000 5 C 2.495257 2.833363 2.572294 1.539733 0.000000 6 C 1.522649 2.510531 3.064743 2.567068 1.542206 7 C 1.579539 2.120008 3.572218 4.152749 3.919835 8 C 2.117324 1.342986 2.661838 3.616921 3.974387 9 C 3.574008 2.658840 3.657200 4.675756 5.281272 10 C 4.179621 3.742584 4.920385 5.679984 6.040514 11 C 3.786948 3.760643 4.957078 5.311225 5.411202 12 C 2.706445 3.271578 4.605781 4.855471 4.556921 13 H 3.562854 2.145870 1.107108 2.190896 3.518774 14 H 3.400088 2.798396 2.174108 1.107705 2.173059 15 H 3.457144 3.862238 3.518756 2.173134 1.105617 16 H 2.177424 3.477611 4.074749 3.519709 2.186099 17 H 4.176365 3.208104 4.111533 5.355907 6.002859 18 H 4.452696 4.225387 5.528849 6.390867 6.601297 19 H 4.740557 4.850603 6.049418 6.319356 6.331107 20 H 2.751108 3.500002 4.637491 4.523579 4.042566 21 H 3.048648 2.128036 1.108878 2.192496 2.941231 22 H 3.979280 3.394750 2.180193 1.104629 2.176296 23 H 2.760192 3.199101 2.850779 2.174956 1.106894 24 H 2.172258 2.851493 3.459133 2.844317 2.184794 25 H 3.407607 4.185132 5.577178 5.850140 5.386615 26 H 3.921838 3.696802 4.639755 4.791817 5.053942 27 H 5.209141 4.627184 5.649117 6.387354 6.894671 28 H 4.122957 2.957258 3.560502 4.484356 5.359136 29 H 1.102218 2.232778 3.126075 3.569178 2.902216 30 H 2.237951 2.860270 4.302672 5.043727 4.724689 6 7 8 9 10 6 C 0.000000 7 C 2.705920 0.000000 8 C 3.248192 1.537624 0.000000 9 C 4.593969 2.646635 1.472057 0.000000 10 C 5.042426 2.832582 2.444786 1.545446 0.000000 11 C 4.247566 2.544881 2.730630 2.552775 1.539268 12 C 3.166087 1.525635 2.539269 3.125866 2.581756 13 H 4.009750 4.183769 2.949960 3.512831 4.891201 14 H 2.837991 4.269659 3.675712 4.508919 5.358161 15 H 2.176495 4.789323 4.925136 6.165263 6.809097 16 H 1.104480 3.232154 4.115063 5.473503 5.753702 17 H 5.386826 3.273678 2.138852 1.108359 2.193479 18 H 5.487684 2.946008 2.893367 2.180067 1.106001 19 H 5.088698 3.446385 3.810553 3.502502 2.174760 20 H 2.631454 2.176354 3.136401 3.892070 3.475789 21 H 3.600739 4.129894 3.335720 4.371508 5.705977 22 H 3.515305 5.221392 4.609585 5.594401 6.689080 23 H 2.175728 4.327509 4.435374 5.822040 6.682618 24 H 1.107930 2.801706 3.284956 4.406024 4.633689 25 H 3.899979 2.163298 3.407363 3.895912 3.096320 26 H 4.095248 3.046834 2.913411 2.759373 2.166636 27 H 5.978572 3.921556 3.379485 2.182606 1.104751 28 H 4.909269 3.470897 2.131662 1.108556 2.194072 29 H 2.178229 2.237643 2.862733 4.301945 4.958195 30 H 3.518186 1.103847 2.223627 3.113261 3.195157 11 12 13 14 15 11 C 0.000000 12 C 1.544399 0.000000 13 H 5.129844 5.103532 0.000000 14 H 4.869120 4.655711 2.439932 0.000000 15 H 6.006155 5.178694 4.341612 2.490371 0.000000 16 H 4.839043 3.542947 5.070163 3.833564 2.503488 17 H 3.487274 3.972769 3.891028 5.333760 6.964420 18 H 2.174322 2.806207 5.601498 6.202600 7.426409 19 H 1.105147 2.176137 6.212398 5.811702 6.833325 20 H 2.173857 1.107754 5.217229 4.240984 4.468318 21 H 5.852561 5.359971 1.772856 3.086101 3.912752 22 H 6.378135 5.959947 2.574866 1.771661 2.490732 23 H 6.182057 5.198677 3.884599 3.086086 1.769490 24 H 3.613272 2.745026 4.197204 2.666486 2.509305 25 H 2.182698 1.105570 6.123530 5.711799 5.977857 26 H 1.107942 2.173620 4.708926 4.163075 5.536352 27 H 2.177827 3.524878 5.437201 5.938474 7.608975 28 H 3.009128 3.807748 3.123826 4.150414 6.159725 29 H 4.700932 3.505500 4.123790 4.220191 3.875131 30 H 3.188105 2.173955 4.924081 5.285277 5.634078 16 17 18 19 20 16 H 0.000000 17 H 6.233092 0.000000 18 H 6.065740 2.398663 0.000000 19 H 5.540026 4.333499 2.542653 0.000000 20 H 2.905994 4.840528 3.861571 2.668872 0.000000 21 H 4.455661 4.606430 6.176082 6.949940 5.443141 22 H 4.344583 6.192701 7.417685 7.383828 5.601756 23 H 2.504966 6.394655 7.123958 7.125851 4.794208 24 H 1.769985 5.350896 5.212313 4.369708 1.974075 25 H 4.011766 4.583898 2.954886 2.352171 1.765903 26 H 4.812116 3.827385 3.082622 1.770616 2.334883 27 H 6.728876 2.654442 1.770723 2.452453 4.313713 28 H 5.895849 1.770706 3.070108 3.924078 4.371599 29 H 2.439212 4.690726 5.042723 5.609485 3.621885 30 H 3.830456 3.422268 2.910060 3.924256 2.977425 21 22 23 24 25 21 H 0.000000 22 H 2.455977 0.000000 23 H 2.787404 2.495149 0.000000 24 H 4.238388 3.839876 3.094072 0.000000 25 H 6.236315 6.950603 5.926593 3.577692 0.000000 26 H 5.649746 5.804076 5.951588 3.291147 3.033259 27 H 6.480239 7.342976 7.599433 5.464180 3.989893 28 H 4.386870 5.297580 5.995769 4.609754 4.701274 29 H 3.146597 4.411903 2.732239 3.077939 3.972051 30 H 4.651176 6.066365 4.934594 3.777734 2.299964 26 27 28 29 30 26 H 0.000000 27 H 2.531727 0.000000 28 H 2.810909 2.405370 0.000000 29 H 4.960682 6.025382 4.947212 0.000000 30 H 3.918930 4.290808 4.110123 2.400138 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 -0.780686 -0.689439 -0.962143 2 6 0 -0.644104 0.783870 -0.536320 3 6 0 -1.795287 1.596507 -0.112439 4 6 0 -2.643619 0.748968 0.864179 5 6 0 -2.903868 -0.678378 0.348689 6 6 0 -1.603691 -1.457184 0.063376 7 6 0 0.798438 -0.716746 -0.938387 8 6 0 0.698536 0.759081 -0.518575 9 6 0 1.861623 1.554741 -0.093012 10 6 0 3.003431 0.581171 0.276906 11 6 0 2.470398 -0.680213 0.979850 12 6 0 1.560910 -1.551471 0.086032 13 1 0 -1.478004 2.538449 0.375174 14 1 0 -2.120643 0.695365 1.839183 15 1 0 -3.509394 -1.231396 1.090241 16 1 0 -1.838121 -2.473728 -0.299332 17 1 0 2.188415 2.246870 -0.894651 18 1 0 3.551012 0.289475 -0.638685 19 1 0 3.319078 -1.288908 1.341213 20 1 0 0.855936 -2.114182 0.729060 21 1 0 -2.403254 1.891386 -0.991662 22 1 0 -3.605917 1.257195 1.053633 23 1 0 -3.512891 -0.631355 -0.574401 24 1 0 -1.027087 -1.587352 1.000442 25 1 0 2.168143 -2.313948 -0.435680 26 1 0 1.902687 -0.373422 1.880472 27 1 0 3.734153 1.092705 0.928715 28 1 0 1.600854 2.193239 0.774869 29 1 0 -1.178605 -0.833447 -1.979889 30 1 0 1.221142 -0.862394 -1.947637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7697219 0.7005777 0.5916797 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 419.2712427724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000752 0.000608 0.000487 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.841325131523E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.000723573 0.000556243 -0.000195588 2 6 0.000471492 -0.000530987 0.000608961 3 6 -0.000295878 -0.000093752 -0.000235868 4 6 -0.000156664 -0.000216939 -0.000113363 5 6 -0.000030042 -0.000080163 0.000138037 6 6 0.000473532 0.000042493 0.000015757 7 6 -0.000181641 -0.000368663 -0.000083381 8 6 -0.000338350 0.000552346 -0.000172006 9 6 0.000038069 -0.000078693 0.000036840 10 6 -0.000102351 -0.000141993 -0.000264334 11 6 0.000038631 -0.000069583 -0.000106338 12 6 0.000001783 0.000017108 0.000121994 13 1 0.000076798 0.000018334 0.000142638 14 1 0.000085389 0.000126798 0.000101766 15 1 -0.000020118 -0.000021590 -0.000016809 16 1 -0.000174867 0.000066204 -0.000084867 17 1 -0.000039593 -0.000156954 -0.000011381 18 1 -0.000013004 0.000058711 0.000169000 19 1 -0.000015687 0.000011472 -0.000032282 20 1 -0.000021938 0.000007980 0.000139608 21 1 0.000161103 0.000094663 0.000061151 22 1 0.000053904 0.000071222 -0.000031959 23 1 -0.000019665 0.000036706 -0.000006642 24 1 -0.000065966 -0.000067578 -0.000115865 25 1 -0.000057398 0.000037688 -0.000050879 26 1 -0.000001159 -0.000000241 0.000061328 27 1 0.000114350 0.000082265 0.000096677 28 1 0.000055872 0.000035368 -0.000063716 29 1 0.000393064 0.000031858 -0.000002267 30 1 0.000293908 -0.000020324 -0.000106213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723573 RMS 0.000198896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473181 RMS 0.000073920 Search for a local minimum. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.79D-05 DEPred=-1.20D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 4.0983D+00 4.1028D-01 Trust test= 1.49D+00 RLast= 1.37D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00377 0.00551 0.00650 0.00781 Eigenvalues --- 0.01362 0.01547 0.02018 0.02097 0.02529 Eigenvalues --- 0.02577 0.03132 0.03287 0.03833 0.04027 Eigenvalues --- 0.04211 0.04245 0.04355 0.04397 0.04798 Eigenvalues --- 0.04809 0.05053 0.05191 0.05415 0.05650 Eigenvalues --- 0.05918 0.06029 0.06594 0.07128 0.07871 Eigenvalues --- 0.07977 0.08173 0.08342 0.08346 0.08427 Eigenvalues --- 0.08470 0.08528 0.08752 0.08792 0.08945 Eigenvalues --- 0.09054 0.09377 0.10468 0.11864 0.12211 Eigenvalues --- 0.12223 0.13339 0.15945 0.17994 0.18712 Eigenvalues --- 0.19250 0.20743 0.21599 0.27045 0.27807 Eigenvalues --- 0.28035 0.28175 0.28217 0.28522 0.30870 Eigenvalues --- 0.31234 0.31743 0.32377 0.32498 0.32566 Eigenvalues --- 0.32624 0.32660 0.32719 0.32772 0.32866 Eigenvalues --- 0.32889 0.32918 0.32935 0.33042 0.33121 Eigenvalues --- 0.33151 0.33206 0.33901 0.34305 0.36470 Eigenvalues --- 0.37709 0.40744 0.45797 0.65440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.83764818D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25446 -1.30477 -0.34610 0.41682 -0.02041 Iteration 1 RMS(Cart)= 0.01688541 RMS(Int)= 0.00018009 Iteration 2 RMS(Cart)= 0.00023877 RMS(Int)= 0.00003033 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90958 -0.00047 -0.00019 -0.00050 -0.00067 2.90891 R2 2.87739 0.00018 0.00005 -0.00012 -0.00006 2.87733 R3 2.98490 0.00014 0.00050 0.00023 0.00072 2.98562 R4 2.08289 0.00018 0.00046 0.00011 0.00057 2.08346 R5 2.78071 0.00003 0.00002 -0.00036 -0.00034 2.78037 R6 2.53788 -0.00002 0.00020 0.00010 0.00032 2.53820 R7 2.92253 -0.00001 0.00002 -0.00021 -0.00020 2.92233 R8 2.09213 -0.00015 0.00043 -0.00022 0.00020 2.09234 R9 2.09548 0.00016 0.00012 0.00001 0.00013 2.09561 R10 2.90967 -0.00001 0.00000 -0.00013 -0.00013 2.90955 R11 2.09326 -0.00018 -0.00043 -0.00002 -0.00045 2.09281 R12 2.08745 0.00009 0.00051 -0.00014 0.00037 2.08781 R13 2.91435 -0.00015 0.00025 -0.00063 -0.00038 2.91396 R14 2.08931 0.00001 0.00006 -0.00007 0.00000 2.08931 R15 2.09173 0.00002 0.00042 -0.00023 0.00019 2.09192 R16 2.08716 -0.00019 -0.00010 -0.00010 -0.00020 2.08696 R17 2.09368 0.00013 -0.00015 0.00004 -0.00011 2.09357 R18 2.90569 0.00010 0.00084 -0.00006 0.00076 2.90645 R19 2.88303 -0.00002 0.00109 0.00010 0.00115 2.88418 R20 2.08597 -0.00017 -0.00202 0.00090 -0.00113 2.08484 R21 2.78178 -0.00001 0.00041 -0.00007 0.00037 2.78215 R22 2.92047 0.00002 0.00056 -0.00001 0.00059 2.92106 R23 2.09449 -0.00011 -0.00052 0.00005 -0.00047 2.09403 R24 2.09487 0.00006 -0.00027 0.00015 -0.00012 2.09475 R25 2.90879 0.00001 0.00031 -0.00009 0.00022 2.90902 R26 2.09004 0.00017 0.00007 0.00009 0.00016 2.09020 R27 2.08768 -0.00017 -0.00087 0.00009 -0.00078 2.08690 R28 2.91849 0.00003 -0.00026 -0.00020 -0.00050 2.91799 R29 2.08843 -0.00001 -0.00079 0.00017 -0.00063 2.08780 R30 2.09371 -0.00006 0.00003 -0.00002 0.00001 2.09372 R31 2.09335 -0.00007 -0.00112 0.00005 -0.00107 2.09228 R32 2.08922 -0.00005 0.00021 0.00004 0.00026 2.08948 A1 1.92214 -0.00001 0.00037 -0.00035 0.00002 1.92215 A2 1.49442 0.00000 0.00028 -0.00021 0.00006 1.49449 A3 1.99590 0.00007 -0.00023 0.00046 0.00026 1.99616 A4 2.11943 -0.00002 0.00031 0.00044 0.00076 2.12019 A5 1.94001 -0.00015 -0.00016 -0.00045 -0.00062 1.93939 A6 1.95255 0.00016 -0.00048 0.00021 -0.00025 1.95230 A7 2.13971 0.00004 0.00108 0.00018 0.00125 2.14096 A8 1.64554 0.00022 0.00007 0.00041 0.00047 1.64602 A9 2.47918 -0.00026 -0.00188 -0.00040 -0.00228 2.47690 A10 1.88430 0.00003 0.00141 -0.00063 0.00078 1.88508 A11 1.95254 -0.00002 -0.00135 0.00043 -0.00092 1.95162 A12 1.92558 0.00001 0.00114 -0.00061 0.00054 1.92611 A13 1.92340 0.00002 0.00027 0.00015 0.00043 1.92382 A14 1.92377 -0.00006 -0.00138 0.00046 -0.00093 1.92284 A15 1.85469 0.00002 -0.00015 0.00022 0.00006 1.85475 A16 1.97069 -0.00007 0.00012 -0.00007 0.00006 1.97075 A17 1.90009 0.00004 0.00041 0.00010 0.00050 1.90060 A18 1.91137 0.00001 -0.00063 0.00006 -0.00057 1.91080 A19 1.90670 0.00001 0.00031 -0.00005 0.00027 1.90697 A20 1.91419 0.00002 -0.00040 -0.00009 -0.00049 1.91369 A21 1.85729 0.00000 0.00020 0.00006 0.00025 1.85755 A22 1.96880 -0.00003 0.00070 -0.00032 0.00038 1.96918 A23 1.90890 0.00001 0.00004 -0.00007 -0.00003 1.90887 A24 1.91008 -0.00002 -0.00072 0.00037 -0.00035 1.90973 A25 1.91051 0.00001 -0.00055 0.00006 -0.00049 1.91003 A26 1.90819 0.00002 0.00004 -0.00006 -0.00002 1.90817 A27 1.85381 0.00001 0.00047 0.00005 0.00051 1.85432 A28 1.90250 0.00003 0.00047 -0.00024 0.00023 1.90274 A29 1.93651 -0.00005 0.00004 -0.00005 -0.00001 1.93650 A30 1.92579 0.00000 0.00017 0.00009 0.00026 1.92605 A31 1.92474 0.00003 -0.00012 0.00011 -0.00001 1.92473 A32 1.91943 -0.00004 -0.00054 -0.00023 -0.00078 1.91866 A33 1.85468 0.00003 -0.00004 0.00033 0.00029 1.85496 A34 1.49328 -0.00006 -0.00037 0.00015 -0.00020 1.49308 A35 2.11671 0.00011 -0.00022 0.00103 0.00082 2.11753 A36 1.95128 -0.00009 -0.00082 -0.00073 -0.00155 1.94973 A37 1.95442 0.00006 0.00107 0.00075 0.00175 1.95617 A38 1.98357 0.00002 0.00201 -0.00098 0.00105 1.98462 A39 1.92874 -0.00004 -0.00106 -0.00023 -0.00127 1.92747 A40 1.64994 -0.00016 0.00002 -0.00035 -0.00034 1.64960 A41 2.47148 0.00017 -0.00130 -0.00072 -0.00197 2.46950 A42 2.14883 -0.00002 0.00065 0.00075 0.00136 2.15019 A43 1.88856 0.00000 -0.00067 0.00081 0.00011 1.88867 A44 1.94056 0.00008 0.00060 -0.00011 0.00051 1.94107 A45 1.93028 -0.00005 -0.00025 -0.00015 -0.00041 1.92987 A46 1.92695 -0.00009 -0.00008 -0.00030 -0.00039 1.92656 A47 1.92756 0.00005 0.00034 -0.00023 0.00013 1.92769 A48 1.85035 0.00001 0.00009 -0.00004 0.00004 1.85039 A49 1.94948 0.00006 -0.00132 0.00026 -0.00108 1.94840 A50 1.91111 -0.00004 -0.00010 -0.00013 -0.00024 1.91087 A51 1.91582 -0.00002 0.00072 -0.00020 0.00054 1.91636 A52 1.91068 -0.00001 -0.00018 -0.00011 -0.00030 1.91037 A53 1.91670 -0.00001 0.00121 0.00006 0.00129 1.91799 A54 1.85779 0.00001 -0.00028 0.00011 -0.00017 1.85762 A55 1.98441 -0.00002 -0.00364 -0.00063 -0.00445 1.97996 A56 1.91213 -0.00002 0.00126 0.00013 0.00144 1.91357 A57 1.89837 0.00003 0.00081 0.00030 0.00117 1.89954 A58 1.90790 0.00004 0.00112 -0.00008 0.00111 1.90901 A59 1.90171 -0.00002 0.00050 0.00029 0.00083 1.90254 A60 1.85481 -0.00001 0.00019 0.00003 0.00020 1.85500 A61 1.95440 0.00000 -0.00121 0.00032 -0.00114 1.95327 A62 1.92799 0.00001 0.00073 0.00065 0.00145 1.92945 A63 1.91238 -0.00001 -0.00036 -0.00051 -0.00081 1.91157 A64 1.90222 -0.00001 0.00176 0.00010 0.00194 1.90416 A65 1.91636 0.00002 -0.00096 -0.00048 -0.00137 1.91500 A66 1.84744 -0.00001 0.00011 -0.00010 -0.00003 1.84742 D1 -0.84704 0.00005 0.00351 -0.00088 0.00262 -0.84442 D2 2.12969 0.00001 0.00003 -0.00013 -0.00011 2.12957 D3 -2.97529 0.00008 0.00301 -0.00123 0.00178 -2.97351 D4 0.00144 0.00004 -0.00047 -0.00048 -0.00096 0.00048 D5 1.35216 -0.00011 0.00341 -0.00141 0.00200 1.35417 D6 -1.95430 -0.00015 -0.00006 -0.00066 -0.00073 -1.95503 D7 0.87110 -0.00001 -0.00147 0.00059 -0.00088 0.87023 D8 2.99396 0.00002 -0.00129 0.00054 -0.00074 2.99322 D9 -1.23839 0.00003 -0.00121 0.00097 -0.00023 -1.23862 D10 2.57106 -0.00002 -0.00073 0.00030 -0.00044 2.57062 D11 -1.58927 0.00001 -0.00054 0.00025 -0.00031 -1.58958 D12 0.46156 0.00001 -0.00046 0.00068 0.00020 0.46177 D13 -1.35933 0.00002 -0.00134 0.00060 -0.00075 -1.36008 D14 0.76353 0.00005 -0.00116 0.00055 -0.00062 0.76291 D15 2.81436 0.00005 -0.00108 0.00098 -0.00011 2.81426 D16 -0.00126 -0.00003 0.00041 0.00042 0.00084 -0.00042 D17 1.97242 0.00002 0.00140 0.00158 0.00292 1.97534 D18 -1.98606 -0.00002 -0.00154 0.00148 -0.00008 -1.98614 D19 -1.93792 -0.00002 -0.00026 0.00089 0.00066 -1.93726 D20 0.03576 0.00003 0.00074 0.00205 0.00275 0.03850 D21 2.36046 -0.00001 -0.00221 0.00195 -0.00026 2.36020 D22 1.99747 0.00006 0.00025 0.00085 0.00111 1.99858 D23 -2.31204 0.00011 0.00124 0.00201 0.00320 -2.30884 D24 0.01266 0.00007 -0.00170 0.00191 0.00020 0.01286 D25 0.78917 0.00004 -0.00397 0.00085 -0.00312 0.78605 D26 2.90838 0.00007 -0.00353 0.00089 -0.00264 2.90574 D27 -1.31406 0.00009 -0.00383 0.00104 -0.00279 -1.31686 D28 -2.08307 0.00000 0.00114 -0.00054 0.00059 -2.08248 D29 0.03614 0.00004 0.00158 -0.00050 0.00107 0.03721 D30 2.09688 0.00006 0.00127 -0.00035 0.00092 2.09780 D31 -0.00148 -0.00004 0.00048 0.00049 0.00098 -0.00049 D32 -2.95615 0.00004 0.00472 0.00271 0.00744 -2.94871 D33 2.91336 -0.00001 -0.00363 0.00168 -0.00194 2.91142 D34 -0.04131 0.00007 0.00061 0.00389 0.00451 -0.03680 D35 -0.82241 0.00000 0.00324 -0.00069 0.00254 -0.81987 D36 1.29831 -0.00001 0.00400 -0.00072 0.00328 1.30159 D37 -2.96077 0.00002 0.00412 -0.00057 0.00355 -2.95722 D38 -2.95960 -0.00001 0.00382 -0.00091 0.00291 -2.95669 D39 -0.83888 -0.00002 0.00459 -0.00095 0.00364 -0.83524 D40 1.18523 0.00002 0.00471 -0.00079 0.00391 1.18914 D41 1.28195 -0.00001 0.00468 -0.00154 0.00314 1.28509 D42 -2.88051 -0.00002 0.00545 -0.00158 0.00387 -2.87664 D43 -0.85641 0.00001 0.00557 -0.00143 0.00414 -0.85226 D44 1.00748 0.00001 -0.00178 0.00089 -0.00089 1.00659 D45 3.13805 0.00001 -0.00197 0.00070 -0.00127 3.13678 D46 -1.12097 0.00002 -0.00180 0.00093 -0.00087 -1.12184 D47 -1.10950 0.00001 -0.00260 0.00085 -0.00175 -1.11126 D48 1.02107 0.00000 -0.00280 0.00066 -0.00214 1.01893 D49 3.04523 0.00001 -0.00262 0.00088 -0.00174 3.04350 D50 -3.13893 -0.00001 -0.00279 0.00086 -0.00193 -3.14086 D51 -1.00836 -0.00002 -0.00298 0.00067 -0.00232 -1.01068 D52 1.01581 -0.00001 -0.00281 0.00089 -0.00192 1.01389 D53 -1.01549 0.00000 0.00047 -0.00067 -0.00021 -1.01570 D54 3.13771 0.00002 0.00019 -0.00053 -0.00034 3.13736 D55 1.09789 0.00000 0.00064 -0.00086 -0.00022 1.09767 D56 3.13803 0.00001 0.00033 -0.00041 -0.00008 3.13795 D57 1.00804 0.00003 0.00005 -0.00026 -0.00022 1.00783 D58 -1.03178 0.00001 0.00050 -0.00059 -0.00009 -1.03187 D59 1.11402 -0.00002 0.00005 -0.00047 -0.00042 1.11361 D60 -1.01597 0.00000 -0.00023 -0.00032 -0.00055 -1.01651 D61 -3.05578 -0.00003 0.00022 -0.00065 -0.00043 -3.05621 D62 0.00144 0.00004 -0.00046 -0.00048 -0.00096 0.00048 D63 3.00479 0.00001 -0.00384 -0.00231 -0.00619 2.99860 D64 -2.12823 -0.00007 -0.00024 -0.00179 -0.00205 -2.13028 D65 0.87512 -0.00010 -0.00362 -0.00361 -0.00728 0.86783 D66 1.95407 -0.00008 -0.00134 -0.00130 -0.00264 1.95142 D67 -1.32577 -0.00011 -0.00472 -0.00312 -0.00788 -1.33365 D68 -2.09018 0.00005 0.02242 0.00996 0.03239 -2.05779 D69 0.03352 0.00005 0.02435 0.01076 0.03511 0.06863 D70 2.06224 0.00003 0.02470 0.01071 0.03545 2.09769 D71 -0.37136 0.00007 0.02256 0.01117 0.03373 -0.33763 D72 1.75234 0.00007 0.02449 0.01197 0.03645 1.78879 D73 -2.50212 0.00005 0.02484 0.01192 0.03678 -2.46534 D74 1.85910 0.00011 0.02525 0.01027 0.03549 1.89459 D75 -2.30039 0.00011 0.02718 0.01107 0.03821 -2.26217 D76 -0.27166 0.00009 0.02752 0.01102 0.03854 -0.23312 D77 2.60992 -0.00004 -0.01683 -0.00832 -0.02514 2.58478 D78 -1.55429 -0.00010 -0.01700 -0.00824 -0.02523 -1.57952 D79 0.49652 -0.00008 -0.01668 -0.00846 -0.02512 0.47140 D80 -0.30865 0.00005 -0.01165 -0.00555 -0.01718 -0.32583 D81 1.81033 -0.00001 -0.01182 -0.00546 -0.01727 1.79306 D82 -2.42204 0.00002 -0.01150 -0.00569 -0.01716 -2.43920 D83 -0.65489 0.00001 0.00811 0.00643 0.01457 -0.64032 D84 1.46452 0.00001 0.00693 0.00637 0.01331 1.47784 D85 -2.78518 -0.00001 0.00695 0.00632 0.01328 -2.77189 D86 -2.78226 -0.00003 0.00785 0.00623 0.01411 -2.76815 D87 -0.66284 -0.00003 0.00667 0.00617 0.01285 -0.64999 D88 1.37064 -0.00005 0.00669 0.00612 0.01282 1.38346 D89 1.46018 -0.00001 0.00758 0.00661 0.01422 1.47440 D90 -2.70358 -0.00002 0.00641 0.00655 0.01296 -2.69063 D91 -0.67010 -0.00003 0.00643 0.00650 0.01293 -0.65717 D92 1.12503 -0.00003 0.01104 0.00108 0.01208 1.13711 D93 -3.01780 0.00000 0.01087 0.00063 0.01147 -3.00634 D94 -0.99721 -0.00001 0.01225 0.00091 0.01315 -0.98407 D95 -0.99464 -0.00001 0.01217 0.00115 0.01330 -0.98134 D96 1.14571 0.00002 0.01200 0.00070 0.01269 1.15841 D97 -3.11688 0.00001 0.01337 0.00098 0.01437 -3.10251 D98 -3.02838 -0.00001 0.01191 0.00104 0.01294 -3.01545 D99 -0.88803 0.00001 0.01175 0.00059 0.01233 -0.87570 D100 1.13256 0.00000 0.01312 0.00087 0.01401 1.14657 D101 -0.53062 -0.00001 -0.02585 -0.01035 -0.03619 -0.56681 D102 -2.66905 -0.00001 -0.02720 -0.01145 -0.03863 -2.70768 D103 1.59787 0.00000 -0.02780 -0.01112 -0.03894 1.55893 D104 -2.67330 0.00000 -0.02577 -0.01002 -0.03578 -2.70908 D105 1.47146 -0.00001 -0.02712 -0.01112 -0.03822 1.43324 D106 -0.54481 0.00000 -0.02772 -0.01079 -0.03852 -0.58333 D107 1.58976 0.00000 -0.02690 -0.01017 -0.03708 1.55268 D108 -0.54867 0.00000 -0.02825 -0.01128 -0.03952 -0.58819 D109 -2.56494 0.00000 -0.02884 -0.01095 -0.03983 -2.60476 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.094803 0.001800 NO RMS Displacement 0.016893 0.001200 NO Predicted change in Energy=-8.079359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842688 1.448854 0.231910 2 6 0 -0.010639 2.080425 -0.882755 3 6 0 0.579724 2.722161 -2.067828 4 6 0 1.705209 1.803683 -2.598050 5 6 0 2.646728 1.306084 -1.486067 6 6 0 1.904687 0.540256 -0.372219 7 6 0 -0.521018 0.871406 0.782370 8 6 0 -1.169344 1.589397 -0.413324 9 6 0 -2.583473 1.418967 -0.785765 10 6 0 -3.104155 0.122118 -0.125126 11 6 0 -2.026667 -0.977134 -0.105783 12 6 0 -0.808187 -0.627564 0.775955 13 1 0 -0.174613 2.898959 -2.858806 14 1 0 1.247680 0.932577 -3.106305 15 1 0 3.422541 0.653497 -1.927235 16 1 0 2.618194 0.199707 0.398868 17 1 0 -3.190802 2.287582 -0.462394 18 1 0 -3.427334 0.339495 0.910115 19 1 0 -2.471096 -1.926638 0.242846 20 1 0 0.073957 -1.190722 0.414651 21 1 0 0.991209 3.717287 -1.802935 22 1 0 2.289217 2.342214 -3.365874 23 1 0 3.182071 2.168259 -1.043914 24 1 0 1.437926 -0.373995 -0.788940 25 1 0 -0.984757 -0.974437 1.810889 26 1 0 -1.681538 -1.158013 -1.142951 27 1 0 -3.999021 -0.238270 -0.662619 28 1 0 -2.692093 1.362934 -1.887500 29 1 0 1.291557 2.176001 0.928565 30 1 0 -0.785123 1.310043 1.759613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539327 0.000000 3 C 2.641828 1.471309 0.000000 4 C 2.979684 2.441917 1.546433 0.000000 5 C 2.495273 2.832877 2.572203 1.539666 0.000000 6 C 1.522617 2.510227 3.064527 2.567170 1.542003 7 C 1.579920 2.120108 3.572192 4.153608 3.920378 8 C 2.117628 1.343157 2.660785 3.616905 3.974097 9 C 3.574232 2.658272 3.653466 4.671742 5.278084 10 C 4.179148 3.738825 4.909713 5.663303 6.027155 11 C 3.772619 3.743892 4.932309 5.279321 5.381346 12 C 2.707930 3.274234 4.608043 4.859221 4.559844 13 H 3.562335 2.145148 1.107216 2.191199 3.518754 14 H 3.402093 2.800910 2.174215 1.107466 2.173019 15 H 3.456898 3.861838 3.518629 2.173051 1.105615 16 H 2.177306 3.477128 4.074644 3.519630 2.185832 17 H 4.177866 3.214507 4.121061 5.363405 6.007330 18 H 4.463600 4.233087 5.531885 6.387023 6.600773 19 H 4.730247 4.835017 6.021466 6.279133 6.295376 20 H 2.755305 3.520061 4.661454 4.550144 4.057822 21 H 3.050974 2.128321 1.108948 2.191777 2.941947 22 H 3.979270 3.394665 2.179828 1.104824 2.176018 23 H 2.760069 3.197982 2.850863 2.174713 1.106995 24 H 2.172377 2.851547 3.458070 2.843695 2.184000 25 H 3.421267 4.187697 5.581835 5.864521 5.409101 26 H 3.880427 3.653366 4.585243 4.728531 4.992333 27 H 5.204682 4.618658 5.630601 6.360323 6.872342 28 H 4.122373 2.952033 3.547506 4.476092 5.354194 29 H 1.102522 2.232875 3.127838 3.570258 2.902360 30 H 2.236719 2.859270 4.301882 5.043279 4.723564 6 7 8 9 10 6 C 0.000000 7 C 2.706802 0.000000 8 C 3.248391 1.538025 0.000000 9 C 4.592029 2.648130 1.472250 0.000000 10 C 5.032335 2.838588 2.445294 1.545759 0.000000 11 C 4.222440 2.544188 2.723355 2.552196 1.539386 12 C 3.168878 1.526243 2.541601 3.127123 2.577876 13 H 4.008750 4.182000 2.947003 3.505778 4.875045 14 H 2.839154 4.272449 3.677712 4.505465 5.336922 15 H 2.175955 4.789687 4.924758 6.161259 6.791740 16 H 1.104373 3.233094 4.115377 5.472411 5.746814 17 H 5.387512 3.268447 2.139198 1.108111 2.193284 18 H 5.487725 2.957351 2.900390 2.180222 1.106084 19 H 5.060765 3.452961 3.806261 3.501962 2.175677 20 H 2.639512 2.177518 3.156010 3.913235 3.480705 21 H 3.602071 4.131546 3.335705 4.369813 5.701956 22 H 3.515236 5.221937 4.609331 5.590390 6.672312 23 H 2.175610 4.327818 4.434810 5.819758 6.674392 24 H 1.107871 2.803122 3.285399 4.402995 4.617064 25 H 3.925448 2.163340 3.399182 3.876452 3.072855 26 H 4.042172 3.028565 2.888418 2.753523 2.167612 27 H 5.961896 3.926306 3.377808 2.182974 1.104338 28 H 4.909507 3.476115 2.131489 1.108494 2.194398 29 H 2.177987 2.238028 2.863704 4.304403 4.964977 30 H 3.517436 1.103249 2.224257 3.118473 3.215793 11 12 13 14 15 11 C 0.000000 12 C 1.544136 0.000000 13 H 5.102287 5.103848 0.000000 14 H 4.834406 4.661821 2.439433 0.000000 15 H 5.972480 5.181449 4.341595 2.489601 0.000000 16 H 4.818128 3.544948 5.069336 3.834272 2.502729 17 H 3.484358 3.963388 3.900509 5.341014 6.967949 18 H 2.174265 2.795198 5.597840 6.191860 7.420912 19 H 1.104816 2.176480 6.179034 5.763785 6.789794 20 H 2.174648 1.107188 5.244311 4.275881 4.483145 21 H 5.833138 5.363417 1.773038 3.085314 3.913265 22 H 6.346111 5.963912 2.576343 1.771794 2.491159 23 H 6.156666 5.201030 3.885239 3.085811 1.769911 24 H 3.582441 2.749221 4.194861 2.667115 2.508018 25 H 2.181562 1.105706 6.120913 5.727065 6.004000 26 H 1.107948 2.174010 4.655534 4.099469 5.472504 27 H 2.178570 3.521714 5.412166 5.905113 7.581167 28 H 3.015498 3.821673 3.104917 4.146384 6.155780 29 H 4.692840 3.506022 4.125106 4.222345 3.874881 30 H 3.201923 2.173117 4.922110 5.286958 5.632791 16 17 18 19 20 16 H 0.000000 17 H 6.232610 0.000000 18 H 6.068716 2.394738 0.000000 19 H 5.517840 4.333012 2.548529 0.000000 20 H 2.899428 4.850409 3.853062 2.654879 0.000000 21 H 4.457397 4.618477 6.188186 6.930128 5.463296 22 H 4.344173 6.201919 7.414440 7.342108 5.628622 23 H 2.504950 6.400463 7.130697 7.098044 4.803180 24 H 1.770043 5.349369 5.202557 4.330789 1.994012 25 H 4.043967 4.547001 2.916160 2.361069 1.765541 26 H 4.765323 3.822716 3.083084 1.770486 2.347117 27 H 6.716108 2.659556 1.770347 2.450512 4.319355 28 H 5.897433 1.770484 3.068332 3.925366 4.412720 29 H 2.438499 4.694546 5.063697 5.608870 3.616833 30 H 3.829757 3.417629 2.940220 3.952113 2.966609 21 22 23 24 25 21 H 0.000000 22 H 2.453249 0.000000 23 H 2.788455 2.493781 0.000000 24 H 4.238672 3.839672 3.093560 0.000000 25 H 6.243112 6.965483 5.948857 3.604030 0.000000 26 H 5.598903 5.741069 5.893097 3.235902 3.040456 27 H 6.469092 7.314946 7.583196 5.440107 3.968119 28 H 4.372281 5.287535 5.988822 4.613113 4.696422 29 H 3.150693 4.411933 2.732174 3.077942 3.985644 30 H 4.652089 6.065275 4.933044 3.777969 2.293759 26 27 28 29 30 26 H 0.000000 27 H 2.539168 0.000000 28 H 2.816158 2.402551 0.000000 29 H 4.924035 6.029162 4.945783 0.000000 30 H 3.914044 4.312032 4.115916 2.398567 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 -0.780251 -0.692586 -0.963439 2 6 0 -0.642124 0.781885 -0.543459 3 6 0 -1.790080 1.596641 -0.115536 4 6 0 -2.636159 0.752453 0.865765 5 6 0 -2.898545 -0.676219 0.355254 6 6 0 -1.600054 -1.456511 0.067437 7 6 0 0.799337 -0.719797 -0.945949 8 6 0 0.700741 0.757519 -0.529610 9 6 0 1.863118 1.554144 -0.103242 10 6 0 2.995764 0.580830 0.295687 11 6 0 2.444754 -0.675518 0.994034 12 6 0 1.567320 -1.553803 0.075840 13 1 0 -1.468251 2.538699 0.369108 14 1 0 -2.111487 0.701769 1.839742 15 1 0 -3.501245 -1.227089 1.100693 16 1 0 -1.836397 -2.473952 -0.291164 17 1 0 2.203213 2.231591 -0.911519 18 1 0 3.560929 0.282561 -0.607111 19 1 0 3.282289 -1.279112 1.387515 20 1 0 0.868624 -2.144546 0.699308 21 1 0 -2.402020 1.891498 -0.992094 22 1 0 -3.598118 1.261769 1.055152 23 1 0 -3.510851 -0.631263 -0.565885 24 1 0 -1.020635 -1.583745 1.003099 25 1 0 2.200332 -2.291973 -0.450454 26 1 0 1.847132 -0.363064 1.873106 27 1 0 3.714278 1.094572 0.958536 28 1 0 1.595238 2.207631 0.751131 29 1 0 -1.182123 -0.840526 -1.979395 30 1 0 1.216165 -0.869057 -1.956462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7624408 0.7028812 0.5940787 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 419.3950577611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001009 0.000656 0.000136 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.839122959900E-02 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 -0.000741808 0.000680371 -0.000005640 2 6 0.000207672 -0.000744774 0.000581691 3 6 -0.000238582 0.000119404 -0.000281389 4 6 -0.000082461 -0.000125354 -0.000159220 5 6 0.000069871 0.000012108 0.000134624 6 6 0.000281645 -0.000106560 -0.000005066 7 6 0.000050174 -0.000566330 -0.000373332 8 6 -0.000193589 0.000356643 0.000025503 9 6 0.000121998 -0.000160007 0.000052019 10 6 0.000045139 -0.000044992 -0.000200281 11 6 0.000070092 0.000081507 -0.000075927 12 6 -0.000064665 0.000223652 0.000049395 13 1 0.000146204 0.000024061 0.000120140 14 1 0.000036207 0.000059287 0.000072396 15 1 0.000020357 0.000013696 -0.000034837 16 1 -0.000151042 0.000039260 -0.000041869 17 1 -0.000050525 -0.000055828 0.000019056 18 1 -0.000027705 0.000036036 0.000133320 19 1 -0.000056251 -0.000057237 0.000042695 20 1 0.000029074 -0.000006078 0.000054006 21 1 0.000099012 0.000096723 0.000090180 22 1 0.000011913 0.000004114 -0.000028731 23 1 -0.000005078 -0.000009766 -0.000024110 24 1 -0.000068801 -0.000058573 -0.000084360 25 1 -0.000013316 0.000026117 -0.000041649 26 1 -0.000015098 -0.000011005 0.000059283 27 1 0.000043634 0.000025476 -0.000017090 28 1 0.000026516 0.000020681 -0.000074671 29 1 0.000316255 -0.000039948 -0.000077151 30 1 0.000133160 0.000167315 0.000091013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744774 RMS 0.000193933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450507 RMS 0.000064178 Search for a local minimum. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.20D-05 DEPred=-8.08D-06 R= 2.73D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 4.0983D+00 5.2897D-01 Trust test= 2.73D+00 RLast= 1.76D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00361 0.00548 0.00649 0.00786 Eigenvalues --- 0.01267 0.01594 0.01924 0.02122 0.02536 Eigenvalues --- 0.02573 0.03095 0.03282 0.03844 0.04026 Eigenvalues --- 0.04194 0.04228 0.04348 0.04393 0.04798 Eigenvalues --- 0.04815 0.05054 0.05198 0.05430 0.05644 Eigenvalues --- 0.05925 0.06016 0.06589 0.07121 0.07874 Eigenvalues --- 0.07982 0.08128 0.08175 0.08346 0.08356 Eigenvalues --- 0.08426 0.08498 0.08688 0.08778 0.08942 Eigenvalues --- 0.09078 0.09157 0.10445 0.11990 0.12205 Eigenvalues --- 0.12232 0.13181 0.15947 0.17937 0.18634 Eigenvalues --- 0.19300 0.20711 0.21690 0.27004 0.27737 Eigenvalues --- 0.27894 0.28083 0.28206 0.28506 0.30682 Eigenvalues --- 0.31190 0.31735 0.32412 0.32486 0.32569 Eigenvalues --- 0.32608 0.32696 0.32741 0.32789 0.32868 Eigenvalues --- 0.32884 0.32923 0.32942 0.33109 0.33134 Eigenvalues --- 0.33177 0.33230 0.33601 0.34780 0.36552 Eigenvalues --- 0.37531 0.40272 0.45036 0.65867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.21115238D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.69610 -2.85844 0.56892 1.02123 -0.42781 Iteration 1 RMS(Cart)= 0.01650647 RMS(Int)= 0.00014964 Iteration 2 RMS(Cart)= 0.00020846 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90891 -0.00045 -0.00175 -0.00040 -0.00215 2.90676 R2 2.87733 0.00019 0.00041 0.00087 0.00128 2.87861 R3 2.98562 -0.00007 0.00074 -0.00079 -0.00005 2.98556 R4 2.08346 0.00005 0.00070 -0.00044 0.00025 2.08372 R5 2.78037 0.00020 0.00029 0.00046 0.00075 2.78112 R6 2.53820 -0.00012 0.00000 0.00012 0.00011 2.53831 R7 2.92233 0.00006 0.00001 0.00024 0.00026 2.92259 R8 2.09234 -0.00018 -0.00052 -0.00020 -0.00072 2.09162 R9 2.09561 0.00015 0.00065 -0.00009 0.00057 2.09617 R10 2.90955 0.00005 0.00047 -0.00001 0.00047 2.91001 R11 2.09281 -0.00009 -0.00063 0.00010 -0.00053 2.09228 R12 2.08781 0.00003 0.00032 -0.00013 0.00019 2.08800 R13 2.91396 0.00000 -0.00070 0.00091 0.00021 2.91418 R14 2.08931 0.00002 0.00005 0.00003 0.00008 2.08939 R15 2.09192 -0.00002 -0.00007 0.00002 -0.00006 2.09186 R16 2.08696 -0.00014 -0.00072 0.00018 -0.00054 2.08642 R17 2.09357 0.00011 0.00044 -0.00018 0.00026 2.09383 R18 2.90645 -0.00007 0.00064 0.00007 0.00071 2.90715 R19 2.88418 -0.00021 0.00020 -0.00063 -0.00043 2.88375 R20 2.08484 0.00012 0.00030 -0.00007 0.00023 2.08506 R21 2.78215 -0.00008 0.00007 -0.00028 -0.00022 2.78193 R22 2.92106 -0.00008 0.00047 -0.00053 -0.00007 2.92099 R23 2.09403 -0.00001 -0.00034 0.00009 -0.00025 2.09378 R24 2.09475 0.00007 0.00034 0.00000 0.00034 2.09509 R25 2.90902 -0.00006 -0.00019 0.00008 -0.00009 2.90892 R26 2.09020 0.00014 0.00072 -0.00016 0.00056 2.09075 R27 2.08690 -0.00004 -0.00054 0.00005 -0.00049 2.08641 R28 2.91799 -0.00003 -0.00080 0.00025 -0.00054 2.91745 R29 2.08780 0.00009 -0.00006 0.00016 0.00009 2.08789 R30 2.09372 -0.00006 -0.00023 0.00001 -0.00022 2.09350 R31 2.09228 0.00001 -0.00050 -0.00011 -0.00061 2.09167 R32 2.08948 -0.00005 -0.00016 0.00036 0.00020 2.08968 A1 1.92215 -0.00001 -0.00124 -0.00058 -0.00181 1.92034 A2 1.49449 0.00000 -0.00041 0.00047 0.00005 1.49453 A3 1.99616 0.00007 0.00213 0.00027 0.00239 1.99854 A4 2.12019 -0.00007 0.00003 -0.00054 -0.00050 2.11969 A5 1.93939 -0.00010 -0.00192 0.00030 -0.00162 1.93777 A6 1.95230 0.00015 0.00203 0.00009 0.00210 1.95440 A7 2.14096 0.00003 0.00062 -0.00028 0.00034 2.14131 A8 1.64602 0.00015 0.00141 -0.00034 0.00106 1.64708 A9 2.47690 -0.00017 -0.00203 0.00065 -0.00138 2.47552 A10 1.88508 0.00000 -0.00069 0.00001 -0.00067 1.88441 A11 1.95162 0.00002 0.00057 0.00011 0.00068 1.95229 A12 1.92611 -0.00002 -0.00059 0.00015 -0.00044 1.92567 A13 1.92382 -0.00003 0.00093 -0.00018 0.00074 1.92456 A14 1.92284 0.00001 -0.00064 0.00000 -0.00064 1.92221 A15 1.85475 0.00001 0.00043 -0.00009 0.00034 1.85509 A16 1.97075 -0.00006 -0.00069 0.00000 -0.00069 1.97006 A17 1.90060 0.00002 0.00051 -0.00022 0.00029 1.90088 A18 1.91080 0.00002 -0.00012 0.00030 0.00017 1.91097 A19 1.90697 0.00002 0.00019 -0.00020 -0.00001 1.90696 A20 1.91369 0.00001 -0.00017 0.00018 0.00001 1.91370 A21 1.85755 0.00000 0.00036 -0.00008 0.00028 1.85783 A22 1.96918 -0.00004 -0.00030 -0.00012 -0.00043 1.96875 A23 1.90887 0.00000 -0.00020 -0.00008 -0.00029 1.90859 A24 1.90973 0.00000 0.00021 -0.00035 -0.00014 1.90959 A25 1.91003 0.00004 -0.00003 0.00036 0.00033 1.91036 A26 1.90817 0.00002 0.00003 0.00044 0.00047 1.90864 A27 1.85432 -0.00001 0.00033 -0.00024 0.00009 1.85441 A28 1.90274 0.00003 0.00029 -0.00025 0.00004 1.90278 A29 1.93650 -0.00005 -0.00074 0.00029 -0.00046 1.93604 A30 1.92605 -0.00001 -0.00021 0.00015 -0.00006 1.92600 A31 1.92473 0.00002 0.00085 0.00002 0.00088 1.92561 A32 1.91866 0.00000 -0.00090 -0.00001 -0.00091 1.91774 A33 1.85496 0.00002 0.00070 -0.00019 0.00051 1.85547 A34 1.49308 -0.00003 0.00014 -0.00017 -0.00003 1.49305 A35 2.11753 0.00008 0.00143 -0.00028 0.00115 2.11868 A36 1.94973 -0.00008 -0.00248 -0.00016 -0.00264 1.94709 A37 1.95617 0.00003 0.00235 0.00017 0.00251 1.95868 A38 1.98462 -0.00001 -0.00049 -0.00007 -0.00056 1.98406 A39 1.92747 0.00001 -0.00062 0.00038 -0.00025 1.92723 A40 1.64960 -0.00012 -0.00112 0.00004 -0.00109 1.64852 A41 2.46950 0.00006 -0.00138 -0.00100 -0.00238 2.46712 A42 2.15019 0.00005 0.00124 0.00089 0.00207 2.15226 A43 1.88867 -0.00002 0.00120 -0.00007 0.00109 1.88976 A44 1.94107 0.00006 0.00110 -0.00033 0.00077 1.94184 A45 1.92987 -0.00003 -0.00134 0.00040 -0.00092 1.92895 A46 1.92656 -0.00005 -0.00080 -0.00015 -0.00094 1.92562 A47 1.92769 0.00004 -0.00007 0.00006 -0.00001 1.92769 A48 1.85039 0.00000 -0.00013 0.00009 -0.00004 1.85034 A49 1.94840 0.00002 -0.00003 0.00041 0.00039 1.94879 A50 1.91087 -0.00003 -0.00052 0.00006 -0.00047 1.91039 A51 1.91636 0.00000 0.00026 -0.00054 -0.00028 1.91608 A52 1.91037 0.00000 -0.00064 0.00021 -0.00041 1.90996 A53 1.91799 0.00000 0.00090 -0.00024 0.00065 1.91864 A54 1.85762 0.00002 0.00003 0.00007 0.00010 1.85773 A55 1.97996 0.00001 -0.00290 -0.00017 -0.00304 1.97693 A56 1.91357 -0.00002 0.00048 0.00004 0.00050 1.91408 A57 1.89954 0.00001 0.00143 -0.00023 0.00120 1.90074 A58 1.90901 0.00003 0.00047 0.00014 0.00061 1.90961 A59 1.90254 -0.00003 0.00066 0.00015 0.00080 1.90334 A60 1.85500 0.00000 0.00005 0.00008 0.00013 1.85513 A61 1.95327 0.00001 -0.00017 -0.00009 -0.00027 1.95299 A62 1.92945 0.00000 0.00147 -0.00050 0.00096 1.93041 A63 1.91157 -0.00002 -0.00078 -0.00002 -0.00079 1.91078 A64 1.90416 -0.00002 0.00093 0.00066 0.00159 1.90575 A65 1.91500 0.00003 -0.00106 -0.00007 -0.00113 1.91387 A66 1.84742 -0.00001 -0.00041 0.00003 -0.00038 1.84704 D1 -0.84442 -0.00003 -0.00167 -0.00185 -0.00352 -0.84794 D2 2.12957 -0.00004 -0.00192 -0.00167 -0.00358 2.12599 D3 -2.97351 0.00004 -0.00137 -0.00137 -0.00276 -2.97627 D4 0.00048 0.00004 -0.00162 -0.00119 -0.00282 -0.00234 D5 1.35417 -0.00013 -0.00362 -0.00171 -0.00534 1.34882 D6 -1.95503 -0.00013 -0.00387 -0.00153 -0.00540 -1.96043 D7 0.87023 0.00005 0.00086 0.00127 0.00213 0.87236 D8 2.99322 0.00006 0.00164 0.00132 0.00296 2.99617 D9 -1.23862 0.00004 0.00191 0.00136 0.00327 -1.23535 D10 2.57062 0.00001 -0.00048 0.00124 0.00076 2.57138 D11 -1.58958 0.00002 0.00030 0.00129 0.00159 -1.58799 D12 0.46177 0.00001 0.00058 0.00133 0.00190 0.46367 D13 -1.36008 0.00004 0.00049 0.00114 0.00163 -1.35845 D14 0.76291 0.00005 0.00127 0.00118 0.00245 0.76536 D15 2.81426 0.00004 0.00155 0.00122 0.00277 2.81702 D16 -0.00042 -0.00003 0.00142 0.00104 0.00246 0.00204 D17 1.97534 0.00000 0.00453 0.00109 0.00561 1.98096 D18 -1.98614 0.00000 0.00212 0.00119 0.00331 -1.98283 D19 -1.93726 -0.00001 0.00314 0.00151 0.00465 -1.93261 D20 0.03850 0.00002 0.00625 0.00156 0.00780 0.04631 D21 2.36020 0.00003 0.00384 0.00166 0.00550 2.36570 D22 1.99858 0.00006 0.00373 0.00153 0.00527 2.00386 D23 -2.30884 0.00009 0.00685 0.00158 0.00843 -2.30041 D24 0.01286 0.00009 0.00444 0.00169 0.00613 0.01899 D25 0.78605 0.00008 0.00212 0.00125 0.00338 0.78943 D26 2.90574 0.00006 0.00317 0.00110 0.00427 2.91001 D27 -1.31686 0.00008 0.00368 0.00115 0.00483 -1.31202 D28 -2.08248 0.00002 0.00176 0.00119 0.00296 -2.07952 D29 0.03721 0.00001 0.00281 0.00104 0.00386 0.04107 D30 2.09780 0.00002 0.00331 0.00110 0.00442 2.10222 D31 -0.00049 -0.00004 0.00166 0.00123 0.00289 0.00240 D32 -2.94871 0.00002 0.01043 0.00151 0.01193 -2.93678 D33 2.91142 0.00001 0.00205 0.00123 0.00327 2.91469 D34 -0.03680 0.00007 0.01081 0.00152 0.01231 -0.02449 D35 -0.81987 -0.00001 -0.00075 -0.00006 -0.00081 -0.82068 D36 1.30159 -0.00001 -0.00061 -0.00047 -0.00108 1.30050 D37 -2.95722 0.00001 0.00003 -0.00051 -0.00048 -2.95770 D38 -2.95669 -0.00002 -0.00158 -0.00009 -0.00167 -2.95836 D39 -0.83524 -0.00003 -0.00144 -0.00050 -0.00194 -0.83718 D40 1.18914 -0.00001 -0.00080 -0.00054 -0.00134 1.18780 D41 1.28509 -0.00002 -0.00228 0.00013 -0.00215 1.28294 D42 -2.87664 -0.00003 -0.00214 -0.00028 -0.00241 -2.87906 D43 -0.85226 -0.00001 -0.00150 -0.00032 -0.00182 -0.85408 D44 1.00659 0.00000 0.00057 -0.00039 0.00018 1.00677 D45 3.13678 0.00001 0.00019 -0.00008 0.00011 3.13688 D46 -1.12184 0.00000 0.00058 -0.00062 -0.00003 -1.12187 D47 -1.11126 0.00000 0.00025 0.00003 0.00028 -1.11098 D48 1.01893 0.00002 -0.00013 0.00034 0.00021 1.01913 D49 3.04350 0.00000 0.00027 -0.00020 0.00007 3.04357 D50 -3.14086 -0.00001 -0.00019 0.00013 -0.00006 -3.14093 D51 -1.01068 0.00001 -0.00058 0.00044 -0.00014 -1.01081 D52 1.01389 -0.00001 -0.00018 -0.00010 -0.00027 1.01362 D53 -1.01570 0.00000 -0.00084 -0.00034 -0.00118 -1.01689 D54 3.13736 0.00003 -0.00065 -0.00054 -0.00120 3.13617 D55 1.09767 0.00000 -0.00147 -0.00032 -0.00179 1.09587 D56 3.13795 0.00000 -0.00036 -0.00040 -0.00076 3.13718 D57 1.00783 0.00003 -0.00017 -0.00061 -0.00078 1.00705 D58 -1.03187 0.00000 -0.00099 -0.00038 -0.00137 -1.03324 D59 1.11361 -0.00002 -0.00076 -0.00056 -0.00132 1.11228 D60 -1.01651 0.00002 -0.00057 -0.00076 -0.00133 -1.01785 D61 -3.05621 -0.00002 -0.00139 -0.00054 -0.00193 -3.05814 D62 0.00048 0.00004 -0.00163 -0.00119 -0.00282 -0.00234 D63 2.99860 0.00000 -0.00848 -0.00167 -0.01014 2.98845 D64 -2.13028 -0.00004 -0.00362 -0.00084 -0.00447 -2.13475 D65 0.86783 -0.00008 -0.01048 -0.00132 -0.01179 0.85604 D66 1.95142 -0.00007 -0.00433 -0.00145 -0.00578 1.94565 D67 -1.33365 -0.00011 -0.01118 -0.00192 -0.01310 -1.34675 D68 -2.05779 0.00004 0.02408 0.00601 0.03009 -2.02770 D69 0.06863 0.00003 0.02618 0.00645 0.03263 0.10126 D70 2.09769 0.00001 0.02607 0.00618 0.03225 2.12994 D71 -0.33763 0.00006 0.02655 0.00577 0.03233 -0.30529 D72 1.78879 0.00005 0.02866 0.00621 0.03487 1.82366 D73 -2.46534 0.00003 0.02855 0.00594 0.03449 -2.43084 D74 1.89459 0.00007 0.02723 0.00613 0.03336 1.92795 D75 -2.26217 0.00006 0.02934 0.00656 0.03590 -2.22628 D76 -0.23312 0.00004 0.02923 0.00629 0.03552 -0.19760 D77 2.58478 -0.00003 -0.02001 -0.00404 -0.02406 2.56072 D78 -1.57952 -0.00008 -0.01955 -0.00447 -0.02402 -1.60354 D79 0.47140 -0.00005 -0.01987 -0.00431 -0.02418 0.44722 D80 -0.32583 0.00005 -0.00928 -0.00356 -0.01284 -0.33867 D81 1.79306 0.00000 -0.00882 -0.00399 -0.01281 1.78026 D82 -2.43920 0.00003 -0.00913 -0.00383 -0.01296 -2.45217 D83 -0.64032 0.00002 0.01116 0.00391 0.01505 -0.62528 D84 1.47784 0.00001 0.00998 0.00449 0.01446 1.49230 D85 -2.77189 0.00001 0.00986 0.00431 0.01415 -2.75774 D86 -2.76815 -0.00001 0.00953 0.00445 0.01398 -2.75417 D87 -0.64999 -0.00002 0.00836 0.00503 0.01339 -0.63660 D88 1.38346 -0.00001 0.00824 0.00485 0.01308 1.39655 D89 1.47440 0.00000 0.01022 0.00439 0.01460 1.48900 D90 -2.69063 -0.00001 0.00905 0.00498 0.01402 -2.67661 D91 -0.65717 -0.00001 0.00892 0.00479 0.01371 -0.64346 D92 1.13711 -0.00005 0.00566 0.00024 0.00588 1.14299 D93 -3.00634 -0.00002 0.00458 0.00034 0.00491 -3.00142 D94 -0.98407 -0.00003 0.00571 0.00032 0.00602 -0.97804 D95 -0.98134 -0.00002 0.00677 -0.00025 0.00650 -0.97484 D96 1.15841 0.00000 0.00570 -0.00016 0.00553 1.16394 D97 -3.10251 0.00000 0.00683 -0.00017 0.00665 -3.09586 D98 -3.01545 -0.00004 0.00658 -0.00033 0.00624 -3.00920 D99 -0.87570 -0.00001 0.00551 -0.00024 0.00528 -0.87043 D100 1.14657 -0.00002 0.00664 -0.00025 0.00639 1.15295 D101 -0.56681 0.00001 -0.02533 -0.00506 -0.03040 -0.59722 D102 -2.70768 0.00001 -0.02773 -0.00483 -0.03256 -2.74024 D103 1.55893 0.00001 -0.02717 -0.00520 -0.03237 1.52656 D104 -2.70908 0.00001 -0.02428 -0.00510 -0.02939 -2.73847 D105 1.43324 0.00001 -0.02667 -0.00487 -0.03155 1.40169 D106 -0.58333 0.00001 -0.02611 -0.00524 -0.03136 -0.61469 D107 1.55268 0.00000 -0.02497 -0.00536 -0.03033 1.52235 D108 -0.58819 0.00001 -0.02736 -0.00513 -0.03248 -0.62068 D109 -2.60476 0.00001 -0.02680 -0.00549 -0.03230 -2.63706 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.099283 0.001800 NO RMS Displacement 0.016509 0.001200 NO Predicted change in Energy=-3.882145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844306 1.449603 0.233825 2 6 0 -0.010455 2.083488 -0.876852 3 6 0 0.577311 2.724445 -2.064126 4 6 0 1.695128 1.800292 -2.601067 5 6 0 2.639468 1.297263 -1.493587 6 6 0 1.898146 0.534756 -0.376831 7 6 0 -0.519521 0.879111 0.791114 8 6 0 -1.169625 1.595901 -0.404815 9 6 0 -2.582150 1.422046 -0.781278 10 6 0 -3.097126 0.113265 -0.140068 11 6 0 -2.007726 -0.973992 -0.114865 12 6 0 -0.812236 -0.618563 0.795051 13 1 0 -0.179540 2.907688 -2.850691 14 1 0 1.230653 0.932002 -3.107226 15 1 0 3.409695 0.640879 -1.939000 16 1 0 2.612413 0.188622 0.390647 17 1 0 -3.195770 2.281898 -0.447000 18 1 0 -3.437047 0.317760 0.892749 19 1 0 -2.447006 -1.933015 0.213822 20 1 0 0.077123 -1.190136 0.467190 21 1 0 0.996672 3.716481 -1.798735 22 1 0 2.278295 2.336299 -3.371435 23 1 0 3.181372 2.156523 -1.053832 24 1 0 1.423451 -0.375676 -0.793319 25 1 0 -1.020041 -0.950963 1.829046 26 1 0 -1.640366 -1.137997 -1.147066 27 1 0 -3.980253 -0.251589 -0.693205 28 1 0 -2.688204 1.380920 -1.884102 29 1 0 1.302970 2.173648 0.927538 30 1 0 -0.776405 1.324173 1.767512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538190 0.000000 3 C 2.641417 1.471705 0.000000 4 C 2.980518 2.441747 1.546570 0.000000 5 C 2.495950 2.832068 2.571937 1.539913 0.000000 6 C 1.523294 2.508256 3.063709 2.567104 1.542116 7 C 1.579891 2.119382 3.572211 4.154531 3.920959 8 C 2.117825 1.343217 2.660584 3.615536 3.972883 9 C 3.573765 2.657114 3.650224 4.663669 5.271457 10 C 4.178575 3.735259 4.901198 5.645199 6.011853 11 C 3.758921 3.730669 4.915330 5.252521 5.353119 12 C 2.708582 3.277070 4.613180 4.865320 4.563169 13 H 3.562093 2.145679 1.106836 2.191579 3.518808 14 H 3.402910 2.800149 2.174342 1.107186 2.173019 15 H 3.457806 3.860921 3.518424 2.173089 1.105659 16 H 2.177354 3.475127 4.074059 3.519836 2.186356 17 H 4.180724 3.220306 4.128811 5.365895 6.009564 18 H 4.477191 4.241558 5.536273 6.383092 6.601369 19 H 4.719666 4.822721 6.002289 6.246475 6.262760 20 H 2.758850 3.539877 4.688464 4.579825 4.073992 21 H 3.048482 2.128577 1.109248 2.191656 2.940155 22 H 3.980006 3.394884 2.180152 1.104923 2.176317 23 H 2.760375 3.197565 2.850327 2.174801 1.106965 24 H 2.173034 2.847903 3.455671 2.841936 2.183529 25 H 3.432672 4.189157 5.587213 5.879408 5.430139 26 H 3.843974 3.620441 4.547258 4.676877 4.936350 27 H 5.199021 4.609295 5.613163 6.329305 6.845456 28 H 4.119340 2.945928 3.535683 4.461335 5.342621 29 H 1.102657 2.233616 3.127302 3.569907 2.901056 30 H 2.234868 2.855853 4.298228 5.041790 4.722677 6 7 8 9 10 6 C 0.000000 7 C 2.706988 0.000000 8 C 3.246233 1.538398 0.000000 9 C 4.585184 2.649837 1.472134 0.000000 10 C 5.018611 2.845641 2.446132 1.545722 0.000000 11 C 4.195328 2.543530 2.718609 2.552463 1.539337 12 C 3.170113 1.526016 2.543866 3.127537 2.575023 13 H 4.008438 4.182518 2.946754 3.501734 4.865037 14 H 2.838734 4.273518 3.674931 4.493066 5.310746 15 H 2.176331 4.790513 4.923003 6.152459 6.771503 16 H 1.104087 3.232051 4.113028 5.466098 5.734647 17 H 5.385667 3.265432 2.139541 1.107978 2.192465 18 H 5.488461 2.972778 2.908354 2.180060 1.106379 19 H 5.031809 3.457820 3.803638 3.502131 2.176042 20 H 2.646458 2.177772 3.174393 3.931145 3.484749 21 H 3.599700 4.129991 3.336571 4.371226 5.700308 22 H 3.515356 5.222833 4.608380 5.582894 6.654229 23 H 2.176036 4.328073 4.434714 5.816522 6.665539 24 H 1.108009 2.803579 3.280563 4.390535 4.593628 25 H 3.948299 2.162636 3.391021 3.858127 3.053568 26 H 3.989039 3.013563 2.871713 2.752195 2.168376 27 H 5.939192 3.931712 3.375800 2.182545 1.104080 28 H 4.901272 3.480198 2.130866 1.108675 2.194497 29 H 2.177517 2.239623 2.867522 4.310350 4.974516 30 H 3.517756 1.103369 2.224289 3.125160 3.238967 11 12 13 14 15 11 C 0.000000 12 C 1.543850 0.000000 13 H 5.088659 5.111378 0.000000 14 H 4.803555 4.669626 2.440858 0.000000 15 H 5.940011 5.185164 4.341914 2.489525 0.000000 16 H 4.790918 3.541653 5.068984 3.833666 2.503488 17 H 3.481750 3.954313 3.907300 5.337812 6.967868 18 H 2.174136 2.788526 5.597537 6.177744 7.416272 19 H 1.104865 2.176714 6.161579 5.723885 6.749853 20 H 2.175339 1.106864 5.278861 4.313994 4.499822 21 H 5.819137 5.365861 1.773198 3.085485 3.911737 22 H 6.319276 5.970108 2.576551 1.771838 2.491262 23 H 6.132579 5.202728 3.884415 3.085642 1.769980 24 H 3.548416 2.753218 4.193190 2.664838 2.508213 25 H 2.180560 1.105811 6.123363 5.742644 6.029485 26 H 1.107832 2.174266 4.626437 4.045970 5.412456 27 H 2.178809 3.519362 5.392699 5.863610 7.547174 28 H 3.023055 3.833412 3.091717 4.129769 6.142886 29 H 4.685611 3.505437 4.124520 4.222113 3.873592 30 H 3.215751 2.172829 4.918493 5.286317 5.632811 16 17 18 19 20 16 H 0.000000 17 H 6.230445 0.000000 18 H 6.071635 2.389765 0.000000 19 H 5.489110 4.331607 2.550904 0.000000 20 H 2.886957 4.858250 3.847629 2.643349 0.000000 21 H 4.455312 4.632687 6.201069 6.915642 5.482232 22 H 4.344815 6.206502 7.410999 7.308186 5.658263 23 H 2.506566 6.407176 7.139587 7.071768 4.811444 24 H 1.770265 5.340397 5.191158 4.291862 2.016141 25 H 4.069688 4.512823 2.885867 2.368460 1.765113 26 H 4.712813 3.821656 3.083527 1.770519 2.357607 27 H 6.695653 2.663567 1.770446 2.449640 4.323158 28 H 5.890042 1.770494 3.066264 3.929583 4.448138 29 H 2.437873 4.705288 5.090510 5.606816 3.609662 30 H 3.830055 3.416815 2.976087 3.976698 2.956534 21 22 23 24 25 21 H 0.000000 22 H 2.453741 0.000000 23 H 2.785904 2.493823 0.000000 24 H 4.235416 3.838261 3.093572 0.000000 25 H 6.246035 6.980696 5.968193 3.630207 0.000000 26 H 5.562787 5.689855 5.840524 3.176987 3.045822 27 H 6.460461 7.282823 7.564254 5.406056 3.951422 28 H 4.363535 5.271719 5.978531 4.602298 4.691259 29 H 3.147493 4.411223 2.730296 3.078136 3.996534 30 H 4.645972 6.063363 4.931206 3.779776 2.288971 26 27 28 29 30 26 H 0.000000 27 H 2.542987 0.000000 28 H 2.825974 2.398481 0.000000 29 H 4.892260 6.034984 4.946029 0.000000 30 H 3.911966 4.336219 4.122193 2.398117 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 -0.779131 -0.696481 -0.964450 2 6 0 -0.641670 0.778748 -0.551129 3 6 0 -1.789507 1.594722 -0.123844 4 6 0 -2.629487 0.754960 0.866667 5 6 0 -2.891451 -0.677191 0.365022 6 6 0 -1.592313 -1.456109 0.075802 7 6 0 0.800540 -0.720946 -0.954526 8 6 0 0.701325 0.757134 -0.539671 9 6 0 1.860469 1.555286 -0.107796 10 6 0 2.986256 0.584784 0.316452 11 6 0 2.423471 -0.672592 1.003356 12 6 0 1.576233 -1.554717 0.061275 13 1 0 -1.468077 2.540860 0.352171 14 1 0 -2.100256 0.710568 1.838163 15 1 0 -3.489725 -1.224926 1.116379 16 1 0 -1.826819 -2.476359 -0.275064 17 1 0 2.213076 2.222946 -0.918668 18 1 0 3.571228 0.287040 -0.574183 19 1 0 3.253138 -1.271631 1.419927 20 1 0 0.885766 -2.173752 0.665593 21 1 0 -2.406268 1.881191 -1.000184 22 1 0 -3.591648 1.263555 1.057544 23 1 0 -3.508115 -0.638257 -0.553445 24 1 0 -1.008320 -1.574825 1.009901 25 1 0 2.232774 -2.267598 -0.471239 26 1 0 1.800777 -0.362310 1.865486 27 1 0 3.689079 1.100922 0.993678 28 1 0 1.582798 2.218872 0.735835 29 1 0 -1.187920 -0.851713 -1.976698 30 1 0 1.210111 -0.870159 -1.968138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7552746 0.7052350 0.5964444 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 419.5226560119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000818 0.000486 -0.000494 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.837433544092E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 -0.000152656 0.000401330 0.000103524 2 6 -0.000019291 -0.000236575 -0.000037065 3 6 -0.000025767 0.000060924 0.000000198 4 6 -0.000008317 0.000006422 -0.000024604 5 6 0.000000467 0.000018597 0.000091798 6 6 0.000025729 -0.000092101 -0.000079023 7 6 0.000067648 -0.000302616 -0.000258119 8 6 0.000032731 0.000032179 0.000161744 9 6 0.000055701 -0.000064011 -0.000068537 10 6 0.000063048 0.000004722 0.000014404 11 6 0.000047240 0.000058753 0.000009059 12 6 -0.000083352 0.000093793 -0.000019752 13 1 0.000067903 0.000006966 0.000043530 14 1 -0.000016242 -0.000012632 0.000006068 15 1 -0.000003486 0.000016198 0.000015552 16 1 -0.000051692 0.000018624 -0.000022573 17 1 -0.000028472 0.000047665 0.000023928 18 1 -0.000010948 -0.000014060 0.000016839 19 1 -0.000025862 -0.000028018 0.000048066 20 1 0.000020966 -0.000026915 0.000002579 21 1 0.000007121 -0.000004792 0.000041222 22 1 -0.000030397 -0.000025945 0.000015627 23 1 -0.000009103 -0.000034403 -0.000001104 24 1 -0.000001380 0.000041922 -0.000013856 25 1 -0.000010225 -0.000020014 -0.000004659 26 1 -0.000004991 -0.000003391 0.000013962 27 1 -0.000032968 -0.000041808 -0.000060957 28 1 -0.000003021 0.000017310 -0.000010640 29 1 0.000112949 -0.000064567 -0.000098589 30 1 0.000016666 0.000146441 0.000091378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401330 RMS 0.000081829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136051 RMS 0.000028787 Search for a local minimum. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.69D-05 DEPred=-3.88D-06 R= 4.35D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 4.0983D+00 4.7251D-01 Trust test= 4.35D+00 RLast= 1.58D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00377 0.00535 0.00648 0.00778 Eigenvalues --- 0.00931 0.01459 0.01953 0.02109 0.02539 Eigenvalues --- 0.02561 0.03103 0.03295 0.03854 0.04023 Eigenvalues --- 0.04166 0.04227 0.04347 0.04393 0.04798 Eigenvalues --- 0.04816 0.05055 0.05198 0.05435 0.05647 Eigenvalues --- 0.05915 0.06013 0.06534 0.07140 0.07504 Eigenvalues --- 0.07874 0.08021 0.08180 0.08340 0.08349 Eigenvalues --- 0.08410 0.08490 0.08559 0.08781 0.08963 Eigenvalues --- 0.08982 0.09178 0.10453 0.11957 0.12198 Eigenvalues --- 0.12211 0.13198 0.15947 0.17945 0.18578 Eigenvalues --- 0.19296 0.20732 0.21723 0.26948 0.27637 Eigenvalues --- 0.27902 0.28121 0.28205 0.28572 0.30516 Eigenvalues --- 0.31258 0.31872 0.32424 0.32489 0.32567 Eigenvalues --- 0.32587 0.32662 0.32719 0.32771 0.32862 Eigenvalues --- 0.32889 0.32915 0.32946 0.33094 0.33110 Eigenvalues --- 0.33149 0.33196 0.33388 0.34652 0.36816 Eigenvalues --- 0.37004 0.40525 0.42415 0.65169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.02333359D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62487 -0.81212 -0.04703 0.42067 -0.18638 Iteration 1 RMS(Cart)= 0.00745918 RMS(Int)= 0.00002758 Iteration 2 RMS(Cart)= 0.00003915 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90676 -0.00011 -0.00115 0.00025 -0.00091 2.90585 R2 2.87861 0.00000 0.00077 -0.00036 0.00040 2.87901 R3 2.98556 -0.00002 -0.00029 0.00039 0.00010 2.98567 R4 2.08372 -0.00006 -0.00005 -0.00015 -0.00020 2.08352 R5 2.78112 -0.00003 0.00026 -0.00019 0.00007 2.78119 R6 2.53831 -0.00004 0.00006 -0.00011 -0.00006 2.53826 R7 2.92259 -0.00003 0.00005 -0.00010 -0.00004 2.92255 R8 2.09162 -0.00008 -0.00054 0.00005 -0.00048 2.09113 R9 2.09617 0.00001 0.00024 -0.00012 0.00012 2.09629 R10 2.91001 -0.00001 0.00009 0.00009 0.00018 2.91019 R11 2.09228 0.00001 -0.00020 0.00017 -0.00003 2.09225 R12 2.08800 -0.00004 -0.00006 -0.00009 -0.00015 2.08786 R13 2.91418 -0.00011 0.00002 -0.00042 -0.00039 2.91378 R14 2.08939 -0.00002 0.00001 -0.00006 -0.00006 2.08933 R15 2.09186 -0.00003 -0.00014 -0.00002 -0.00016 2.09170 R16 2.08642 -0.00005 -0.00025 -0.00009 -0.00034 2.08608 R17 2.09383 -0.00003 0.00015 -0.00031 -0.00016 2.09367 R18 2.90715 -0.00008 0.00019 0.00001 0.00020 2.90735 R19 2.88375 -0.00004 -0.00058 0.00020 -0.00038 2.88337 R20 2.08506 0.00014 0.00049 0.00019 0.00068 2.08575 R21 2.78193 0.00000 -0.00023 0.00022 -0.00001 2.78192 R22 2.92099 0.00002 -0.00033 0.00059 0.00025 2.92124 R23 2.09378 0.00006 -0.00002 0.00022 0.00020 2.09397 R24 2.09509 0.00001 0.00023 -0.00007 0.00016 2.09525 R25 2.90892 -0.00004 -0.00009 -0.00003 -0.00011 2.90881 R26 2.09075 0.00002 0.00026 -0.00012 0.00014 2.09090 R27 2.08641 0.00007 -0.00007 0.00026 0.00019 2.08660 R28 2.91745 -0.00006 -0.00007 -0.00042 -0.00049 2.91696 R29 2.08789 0.00005 0.00026 -0.00006 0.00020 2.08809 R30 2.09350 -0.00001 -0.00011 0.00001 -0.00010 2.09340 R31 2.09167 0.00003 -0.00006 -0.00006 -0.00012 2.09155 R32 2.08968 0.00000 0.00011 0.00004 0.00015 2.08983 A1 1.92034 0.00000 -0.00112 -0.00035 -0.00147 1.91887 A2 1.49453 0.00000 0.00003 -0.00001 0.00002 1.49455 A3 1.99854 0.00003 0.00134 0.00032 0.00166 2.00020 A4 2.11969 -0.00006 -0.00046 -0.00056 -0.00102 2.11868 A5 1.93777 -0.00003 -0.00075 0.00003 -0.00071 1.93706 A6 1.95440 0.00007 0.00125 0.00056 0.00180 1.95620 A7 2.14131 -0.00002 -0.00013 -0.00033 -0.00047 2.14084 A8 1.64708 0.00001 0.00050 -0.00010 0.00040 1.64748 A9 2.47552 0.00002 -0.00019 0.00051 0.00032 2.47583 A10 1.88441 0.00000 -0.00068 -0.00003 -0.00072 1.88369 A11 1.95229 0.00002 0.00061 0.00009 0.00070 1.95299 A12 1.92567 -0.00002 -0.00045 -0.00004 -0.00050 1.92517 A13 1.92456 -0.00002 0.00031 0.00002 0.00033 1.92489 A14 1.92221 0.00003 -0.00001 -0.00003 -0.00005 1.92216 A15 1.85509 0.00000 0.00025 0.00000 0.00025 1.85534 A16 1.97006 -0.00001 -0.00040 -0.00006 -0.00045 1.96961 A17 1.90088 0.00000 0.00006 -0.00013 -0.00007 1.90081 A18 1.91097 0.00000 0.00025 -0.00005 0.00020 1.91118 A19 1.90696 0.00001 -0.00010 0.00011 0.00001 1.90696 A20 1.91370 0.00000 0.00008 0.00016 0.00024 1.91395 A21 1.85783 0.00000 0.00014 -0.00003 0.00010 1.85794 A22 1.96875 -0.00001 -0.00042 -0.00015 -0.00057 1.96819 A23 1.90859 0.00001 -0.00019 0.00025 0.00007 1.90866 A24 1.90959 0.00001 0.00003 0.00029 0.00032 1.90991 A25 1.91036 0.00000 0.00032 -0.00021 0.00011 1.91047 A26 1.90864 -0.00001 0.00031 -0.00017 0.00014 1.90878 A27 1.85441 -0.00001 -0.00004 -0.00001 -0.00004 1.85437 A28 1.90278 -0.00001 -0.00014 -0.00026 -0.00041 1.90237 A29 1.93604 -0.00001 -0.00017 -0.00003 -0.00020 1.93584 A30 1.92600 0.00000 -0.00001 0.00008 0.00007 1.92607 A31 1.92561 -0.00001 0.00045 -0.00004 0.00041 1.92602 A32 1.91774 0.00002 -0.00039 0.00008 -0.00031 1.91743 A33 1.85547 0.00001 0.00027 0.00019 0.00046 1.85593 A34 1.49305 -0.00001 0.00006 -0.00016 -0.00010 1.49295 A35 2.11868 0.00005 0.00048 0.00057 0.00104 2.11973 A36 1.94709 -0.00005 -0.00116 -0.00035 -0.00151 1.94557 A37 1.95868 0.00001 0.00102 0.00011 0.00114 1.95981 A38 1.98406 -0.00002 -0.00069 -0.00035 -0.00104 1.98302 A39 1.92723 0.00002 0.00022 0.00008 0.00030 1.92753 A40 1.64852 0.00000 -0.00059 0.00027 -0.00033 1.64819 A41 2.46712 -0.00004 -0.00100 -0.00039 -0.00138 2.46574 A42 2.15226 0.00004 0.00100 0.00016 0.00115 2.15341 A43 1.88976 -0.00003 0.00068 0.00001 0.00068 1.89044 A44 1.94184 0.00001 0.00027 -0.00026 0.00002 1.94186 A45 1.92895 0.00000 -0.00035 0.00001 -0.00033 1.92862 A46 1.92562 0.00000 -0.00052 0.00024 -0.00027 1.92536 A47 1.92769 0.00003 -0.00009 0.00014 0.00005 1.92773 A48 1.85034 -0.00001 -0.00002 -0.00015 -0.00018 1.85017 A49 1.94879 0.00001 0.00054 0.00020 0.00074 1.94953 A50 1.91039 0.00000 -0.00025 0.00029 0.00004 1.91044 A51 1.91608 0.00001 -0.00041 0.00019 -0.00022 1.91586 A52 1.90996 -0.00001 -0.00010 -0.00020 -0.00030 1.90966 A53 1.91864 -0.00001 0.00006 -0.00042 -0.00036 1.91828 A54 1.85773 0.00001 0.00013 -0.00007 0.00006 1.85779 A55 1.97693 0.00002 -0.00071 0.00012 -0.00056 1.97636 A56 1.91408 -0.00001 -0.00006 -0.00008 -0.00015 1.91393 A57 1.90074 0.00000 0.00036 0.00011 0.00047 1.90121 A58 1.90961 0.00000 0.00012 -0.00029 -0.00018 1.90944 A59 1.90334 -0.00002 0.00032 -0.00004 0.00027 1.90361 A60 1.85513 0.00001 0.00001 0.00018 0.00020 1.85533 A61 1.95299 0.00001 0.00011 0.00005 0.00018 1.95317 A62 1.93041 0.00001 0.00018 0.00033 0.00051 1.93092 A63 1.91078 0.00001 -0.00032 0.00024 -0.00008 1.91069 A64 1.90575 -0.00002 0.00052 -0.00014 0.00038 1.90613 A65 1.91387 0.00000 -0.00030 -0.00039 -0.00069 1.91318 A66 1.84704 0.00000 -0.00022 -0.00011 -0.00033 1.84670 D1 -0.84794 -0.00006 -0.00289 -0.00117 -0.00406 -0.85200 D2 2.12599 -0.00004 -0.00216 -0.00077 -0.00293 2.12307 D3 -2.97627 0.00000 -0.00226 -0.00052 -0.00278 -2.97904 D4 -0.00234 0.00003 -0.00153 -0.00011 -0.00164 -0.00398 D5 1.34882 -0.00008 -0.00378 -0.00116 -0.00495 1.34387 D6 -1.96043 -0.00006 -0.00305 -0.00076 -0.00381 -1.96425 D7 0.87236 0.00005 0.00160 0.00129 0.00289 0.87525 D8 2.99617 0.00003 0.00196 0.00105 0.00300 2.99917 D9 -1.23535 0.00004 0.00218 0.00131 0.00348 -1.23187 D10 2.57138 0.00003 0.00069 0.00080 0.00148 2.57287 D11 -1.58799 0.00001 0.00104 0.00056 0.00160 -1.58639 D12 0.46367 0.00001 0.00126 0.00082 0.00208 0.46575 D13 -1.35845 0.00004 0.00128 0.00110 0.00239 -1.35607 D14 0.76536 0.00001 0.00164 0.00086 0.00250 0.76786 D15 2.81702 0.00002 0.00186 0.00113 0.00298 2.82000 D16 0.00204 -0.00002 0.00133 0.00010 0.00143 0.00347 D17 1.98096 -0.00002 0.00267 0.00023 0.00291 1.98386 D18 -1.98283 0.00001 0.00215 0.00058 0.00273 -1.98010 D19 -1.93261 -0.00001 0.00271 0.00060 0.00331 -1.92930 D20 0.04631 0.00000 0.00405 0.00073 0.00479 0.05109 D21 2.36570 0.00002 0.00353 0.00108 0.00461 2.37031 D22 2.00386 0.00002 0.00292 0.00051 0.00342 2.00728 D23 -2.30041 0.00003 0.00425 0.00064 0.00490 -2.29551 D24 0.01899 0.00006 0.00373 0.00098 0.00472 0.02371 D25 0.78943 0.00005 0.00290 0.00046 0.00336 0.79279 D26 2.91001 0.00003 0.00322 0.00051 0.00372 2.91374 D27 -1.31202 0.00003 0.00362 0.00054 0.00416 -1.30787 D28 -2.07952 0.00002 0.00161 -0.00003 0.00159 -2.07793 D29 0.04107 0.00000 0.00193 0.00003 0.00195 0.04302 D30 2.10222 0.00000 0.00233 0.00006 0.00239 2.10460 D31 0.00240 -0.00003 0.00157 0.00012 0.00169 0.00409 D32 -2.93678 -0.00001 0.00527 -0.00020 0.00506 -2.93172 D33 2.91469 0.00000 0.00262 0.00047 0.00309 2.91778 D34 -0.02449 0.00001 0.00631 0.00015 0.00646 -0.01802 D35 -0.82068 -0.00001 -0.00129 0.00009 -0.00120 -0.82188 D36 1.30050 0.00000 -0.00164 0.00010 -0.00154 1.29896 D37 -2.95770 -0.00001 -0.00130 -0.00004 -0.00135 -2.95905 D38 -2.95836 -0.00001 -0.00180 -0.00001 -0.00180 -2.96016 D39 -0.83718 -0.00001 -0.00215 0.00001 -0.00214 -0.83932 D40 1.18780 -0.00001 -0.00181 -0.00014 -0.00195 1.18585 D41 1.28294 -0.00002 -0.00228 0.00000 -0.00228 1.28067 D42 -2.87906 -0.00001 -0.00263 0.00001 -0.00262 -2.88167 D43 -0.85408 -0.00002 -0.00229 -0.00013 -0.00242 -0.85650 D44 1.00677 0.00000 0.00055 0.00006 0.00061 1.00737 D45 3.13688 0.00000 0.00055 -0.00013 0.00041 3.13729 D46 -1.12187 0.00000 0.00042 0.00017 0.00058 -1.12129 D47 -1.11098 0.00000 0.00081 0.00018 0.00100 -1.10998 D48 1.01913 0.00000 0.00081 0.00000 0.00080 1.01994 D49 3.04357 0.00001 0.00068 0.00030 0.00097 3.04454 D50 -3.14093 0.00000 0.00066 0.00007 0.00073 -3.14019 D51 -1.01081 0.00000 0.00066 -0.00012 0.00054 -1.01027 D52 1.01362 0.00000 0.00053 0.00018 0.00071 1.01433 D53 -1.01689 -0.00001 -0.00080 -0.00083 -0.00163 -1.01851 D54 3.13617 0.00001 -0.00078 -0.00060 -0.00137 3.13479 D55 1.09587 0.00000 -0.00114 -0.00084 -0.00199 1.09389 D56 3.13718 -0.00001 -0.00051 -0.00090 -0.00141 3.13577 D57 1.00705 0.00001 -0.00049 -0.00067 -0.00116 1.00589 D58 -1.03324 -0.00001 -0.00085 -0.00092 -0.00177 -1.03501 D59 1.11228 0.00000 -0.00082 -0.00068 -0.00150 1.11079 D60 -1.01785 0.00002 -0.00080 -0.00045 -0.00125 -1.01909 D61 -3.05814 0.00000 -0.00116 -0.00070 -0.00186 -3.06000 D62 -0.00234 0.00003 -0.00153 -0.00012 -0.00164 -0.00398 D63 2.98845 0.00000 -0.00456 0.00003 -0.00452 2.98393 D64 -2.13475 -0.00002 -0.00224 -0.00068 -0.00293 -2.13768 D65 0.85604 -0.00004 -0.00527 -0.00054 -0.00581 0.85023 D66 1.94565 -0.00004 -0.00284 -0.00060 -0.00344 1.94221 D67 -1.34675 -0.00006 -0.00587 -0.00045 -0.00632 -1.35307 D68 -2.02770 0.00001 0.01053 0.00203 0.01256 -2.01514 D69 0.10126 0.00000 0.01140 0.00213 0.01353 0.11479 D70 2.12994 0.00001 0.01105 0.00232 0.01337 2.14331 D71 -0.30529 0.00002 0.01154 0.00219 0.01373 -0.29156 D72 1.82366 0.00002 0.01242 0.00229 0.01471 1.83837 D73 -2.43084 0.00002 0.01207 0.00248 0.01455 -2.41629 D74 1.92795 0.00002 0.01161 0.00187 0.01348 1.94144 D75 -2.22628 0.00001 0.01249 0.00197 0.01446 -2.21182 D76 -0.19760 0.00001 0.01213 0.00217 0.01430 -0.18330 D77 2.56072 0.00000 -0.00858 -0.00125 -0.00983 2.55089 D78 -1.60354 -0.00001 -0.00861 -0.00109 -0.00970 -1.61325 D79 0.44722 -0.00001 -0.00868 -0.00144 -0.01012 0.43710 D80 -0.33867 0.00002 -0.00396 -0.00161 -0.00557 -0.34423 D81 1.78026 0.00001 -0.00398 -0.00146 -0.00544 1.77481 D82 -2.45217 0.00001 -0.00406 -0.00180 -0.00586 -2.45802 D83 -0.62528 0.00001 0.00593 0.00197 0.00790 -0.61738 D84 1.49230 0.00000 0.00599 0.00204 0.00803 1.50033 D85 -2.75774 0.00002 0.00578 0.00224 0.00801 -2.74973 D86 -2.75417 0.00001 0.00548 0.00212 0.00760 -2.74657 D87 -0.63660 0.00000 0.00555 0.00220 0.00774 -0.62886 D88 1.39655 0.00002 0.00533 0.00239 0.00772 1.40426 D89 1.48900 0.00001 0.00588 0.00208 0.00795 1.49695 D90 -2.67661 -0.00001 0.00594 0.00216 0.00809 -2.66852 D91 -0.64346 0.00001 0.00572 0.00235 0.00807 -0.63540 D92 1.14299 -0.00003 0.00044 -0.00028 0.00016 1.14315 D93 -3.00142 -0.00002 0.00005 -0.00062 -0.00057 -3.00199 D94 -0.97804 -0.00002 0.00024 -0.00038 -0.00015 -0.97819 D95 -0.97484 -0.00002 0.00047 -0.00064 -0.00017 -0.97501 D96 1.16394 -0.00001 0.00008 -0.00098 -0.00090 1.16304 D97 -3.09586 -0.00001 0.00027 -0.00075 -0.00048 -3.09635 D98 -3.00920 -0.00001 0.00033 -0.00020 0.00013 -3.00907 D99 -0.87043 -0.00001 -0.00006 -0.00054 -0.00060 -0.87103 D100 1.15295 0.00000 0.00013 -0.00031 -0.00018 1.15277 D101 -0.59722 0.00000 -0.00970 -0.00195 -0.01166 -0.60887 D102 -2.74024 0.00000 -0.01037 -0.00232 -0.01269 -2.75293 D103 1.52656 0.00001 -0.01023 -0.00189 -0.01212 1.51444 D104 -2.73847 0.00000 -0.00922 -0.00173 -0.01095 -2.74941 D105 1.40169 0.00000 -0.00989 -0.00209 -0.01198 1.38971 D106 -0.61469 0.00001 -0.00975 -0.00166 -0.01141 -0.62610 D107 1.52235 0.00000 -0.00947 -0.00176 -0.01124 1.51112 D108 -0.62068 0.00000 -0.01015 -0.00212 -0.01227 -0.63294 D109 -2.63706 0.00001 -0.01001 -0.00169 -0.01170 -2.64876 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.044536 0.001800 NO RMS Displacement 0.007459 0.001200 NO Predicted change in Energy=-2.464693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845323 1.450097 0.234127 2 6 0 -0.010279 2.084809 -0.874764 3 6 0 0.576947 2.726799 -2.061791 4 6 0 1.690769 1.799939 -2.602289 5 6 0 2.636011 1.293456 -1.497023 6 6 0 1.894277 0.531784 -0.380256 7 6 0 -0.518468 0.882572 0.794684 8 6 0 -1.169383 1.598214 -0.401628 9 6 0 -2.581123 1.422624 -0.780204 10 6 0 -3.093972 0.108823 -0.147288 11 6 0 -1.999638 -0.973243 -0.116614 12 6 0 -0.813939 -0.614331 0.804236 13 1 0 -0.180312 2.914636 -2.846518 14 1 0 1.222494 0.933337 -3.107810 15 1 0 3.403728 0.635548 -1.944440 16 1 0 2.608379 0.181534 0.385247 17 1 0 -3.197427 2.278982 -0.441581 18 1 0 -3.443244 0.308030 0.883521 19 1 0 -2.437008 -1.935257 0.206184 20 1 0 0.077928 -1.189930 0.490757 21 1 0 1.000311 3.716632 -1.794279 22 1 0 2.273620 2.334717 -3.373640 23 1 0 3.180931 2.150666 -1.057203 24 1 0 1.415022 -0.375671 -0.797792 25 1 0 -1.034700 -0.939975 1.837779 26 1 0 -1.622979 -1.132753 -1.146108 27 1 0 -3.970728 -0.258905 -0.708797 28 1 0 -2.685884 1.387867 -1.883454 29 1 0 1.309348 2.172311 0.926009 30 1 0 -0.772473 1.331820 1.770325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537710 0.000000 3 C 2.640688 1.471740 0.000000 4 C 2.980340 2.441119 1.546547 0.000000 5 C 2.495592 2.831307 2.571610 1.540007 0.000000 6 C 1.523507 2.506743 3.062844 2.566528 1.541908 7 C 1.579947 2.119123 3.572192 4.154722 3.920648 8 C 2.117820 1.343188 2.660736 3.614426 3.971623 9 C 3.573535 2.656439 3.649211 4.659552 5.267732 10 C 4.178820 3.734019 4.898445 5.637433 6.004818 11 C 3.753585 3.726126 4.910480 5.242921 5.341601 12 C 2.709250 3.278759 4.616473 4.868950 4.564822 13 H 3.561906 2.146006 1.106581 2.191607 3.518670 14 H 3.402623 2.798591 2.174257 1.107172 2.173098 15 H 3.457612 3.860053 3.518209 2.173200 1.105628 16 H 2.177259 3.473824 4.073462 3.519463 2.186338 17 H 4.181801 3.222307 4.131769 5.365874 6.009511 18 H 4.485291 4.246617 5.539607 6.382379 6.602681 19 H 4.715411 4.818546 5.996866 6.235203 6.249882 20 H 2.761250 3.549133 4.701626 4.594291 4.081944 21 H 3.045592 2.128297 1.109310 2.191649 2.938649 22 H 3.979770 3.394559 2.180224 1.104846 2.176521 23 H 2.759238 3.197100 2.849888 2.175060 1.106882 24 H 2.173211 2.844533 3.453315 2.839987 2.183054 25 H 3.437824 4.190065 5.590106 5.886384 5.439048 26 H 3.829971 3.609312 4.535890 4.658549 4.914126 27 H 5.196551 4.604964 5.605923 6.314800 6.832286 28 H 4.117942 2.943135 3.531375 4.454393 5.336741 29 H 1.102549 2.234247 3.125831 3.568338 2.898880 30 H 2.234090 2.853844 4.295581 5.040482 4.721737 6 7 8 9 10 6 C 0.000000 7 C 2.706451 0.000000 8 C 3.244032 1.538504 0.000000 9 C 4.580694 2.650750 1.472128 0.000000 10 C 5.011567 2.849425 2.446838 1.545856 0.000000 11 C 4.182965 2.543301 2.717157 2.553165 1.539276 12 C 3.170337 1.525816 2.544760 3.127710 2.574276 13 H 4.008036 4.183537 2.947663 3.501378 4.862905 14 H 2.837620 4.273521 3.672405 4.486051 5.298716 15 H 2.176207 4.790348 4.921416 6.147631 6.762196 16 H 1.103908 3.230521 4.110674 5.461640 5.727625 17 H 5.383486 3.264221 2.139627 1.108082 2.192465 18 H 5.489657 2.981997 2.913181 2.180265 1.106454 19 H 5.018987 3.459377 3.802857 3.502726 2.175960 20 H 2.649923 2.177918 3.182119 3.938442 3.486374 21 H 3.597484 4.128112 3.336876 4.372355 5.700177 22 H 3.514942 5.222968 4.607555 5.579099 6.646427 23 H 2.175894 4.327019 4.433984 5.814468 6.661192 24 H 1.107925 2.803130 3.276022 4.382162 4.581366 25 H 3.957861 2.162458 3.387549 3.850601 3.046484 26 H 3.965893 3.008015 2.866737 2.753520 2.168633 27 H 5.927176 3.934657 3.375023 2.182576 1.104182 28 H 4.895953 3.482160 2.130688 1.108758 2.194713 29 H 2.177109 2.240889 2.869899 4.313811 4.979878 30 H 3.518042 1.103729 2.223934 3.128044 3.249972 11 12 13 14 15 11 C 0.000000 12 C 1.543589 0.000000 13 H 5.087035 5.116942 0.000000 14 H 4.792123 4.674018 2.441655 0.000000 15 H 5.926679 5.187112 4.342042 2.489958 0.000000 16 H 4.776945 3.538533 5.068624 3.832406 2.503228 17 H 3.480986 3.950233 3.910340 5.334345 6.966685 18 H 2.173920 2.787522 5.599492 6.171778 7.415231 19 H 1.104972 2.176434 6.158987 5.709934 6.734123 20 H 2.175347 1.106801 5.296372 4.332203 4.508159 21 H 5.814566 5.366658 1.773211 3.085686 3.910503 22 H 6.309639 5.973654 2.576033 1.771834 2.491371 23 H 6.122239 5.202802 3.883717 3.085832 1.769861 24 H 3.532846 2.755307 4.191478 2.662096 2.508449 25 H 2.179878 1.105889 6.126226 5.750050 6.040455 26 H 1.107778 2.174201 4.621043 4.026627 5.388136 27 H 2.178567 3.518652 5.385951 5.843481 7.530569 28 H 3.027787 3.838834 3.088107 4.120808 6.136210 29 H 4.683051 3.505503 4.123360 4.220699 3.871375 30 H 3.221768 2.173143 4.916422 5.285347 5.632489 16 17 18 19 20 16 H 0.000000 17 H 6.228188 0.000000 18 H 6.073419 2.387672 0.000000 19 H 5.474376 4.331010 2.550222 0.000000 20 H 2.880144 4.861127 3.846660 2.638445 0.000000 21 H 4.453441 4.638710 6.207605 6.910923 5.490586 22 H 4.344824 6.207449 7.410358 7.296426 5.672545 23 H 2.507181 6.409283 7.144327 7.060605 4.815017 24 H 1.770356 5.333738 5.186233 4.275326 2.027609 25 H 4.079174 4.498284 2.875623 2.370475 1.764904 26 H 4.687941 3.822980 3.083604 1.770691 2.361288 27 H 6.683979 2.666509 1.770630 2.449417 4.324044 28 H 5.884850 1.770526 3.065256 3.933405 4.463246 29 H 2.437848 4.710914 5.105339 5.605841 3.607009 30 H 3.830374 3.416145 2.994592 3.986352 2.952914 21 22 23 24 25 21 H 0.000000 22 H 2.454666 0.000000 23 H 2.783997 2.494589 0.000000 24 H 4.232247 3.836455 3.093236 0.000000 25 H 6.246367 6.987666 5.975327 3.642226 0.000000 26 H 5.551424 5.671748 5.819476 3.150230 3.047428 27 H 6.457120 7.267747 7.554711 5.387751 3.945778 28 H 4.361093 5.264395 5.973615 4.594144 4.689651 29 H 3.143310 4.409442 2.726980 3.078128 4.001527 30 H 4.640743 6.061754 4.928979 3.780991 2.287874 26 27 28 29 30 26 H 0.000000 27 H 2.542986 0.000000 28 H 2.833190 2.396352 0.000000 29 H 4.880130 6.038428 4.946748 0.000000 30 H 3.911913 4.348021 4.124850 2.398599 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 -0.778911 -0.698077 -0.964686 2 6 0 -0.642082 0.777414 -0.553886 3 6 0 -1.790748 1.593209 -0.128366 4 6 0 -2.627118 0.755333 0.866751 5 6 0 -2.887746 -0.678743 0.369639 6 6 0 -1.587609 -1.455724 0.080804 7 6 0 0.800859 -0.720887 -0.958479 8 6 0 0.700911 0.757168 -0.543317 9 6 0 1.858225 1.556436 -0.108625 10 6 0 2.981822 0.587792 0.326035 11 6 0 2.415851 -0.672039 1.005647 12 6 0 1.581063 -1.554750 0.053483 13 1 0 -1.471097 2.542037 0.342876 14 1 0 -2.095318 0.714563 1.836986 15 1 0 -3.483766 -1.225322 1.123579 16 1 0 -1.820027 -2.477841 -0.265419 17 1 0 2.215562 2.220593 -0.920444 18 1 0 3.576759 0.292535 -0.558902 19 1 0 3.243274 -1.269494 1.429183 20 1 0 0.895214 -2.186375 0.649864 21 1 0 -2.409402 1.873981 -1.005294 22 1 0 -3.589525 1.262954 1.058523 23 1 0 -3.505942 -0.643753 -0.547856 24 1 0 -1.001329 -1.568592 1.014096 25 1 0 2.247343 -2.256188 -0.482285 26 1 0 1.783757 -0.365193 1.862079 27 1 0 3.676347 1.104833 1.011253 28 1 0 1.576019 2.223904 0.730535 29 1 0 -1.191772 -0.856997 -1.974589 30 1 0 1.206799 -0.868432 -1.974187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7524638 0.7062312 0.5974142 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 419.5806975351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000237 0.000140 -0.000416 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.837081672415E-02 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 -0.000014149 0.000118320 0.000162503 2 6 -0.000124141 0.000060138 -0.000156448 3 6 0.000046982 0.000029397 0.000064889 4 6 0.000041150 0.000017126 -0.000019164 5 6 0.000039175 0.000024893 -0.000041448 6 6 -0.000027032 -0.000110589 0.000004207 7 6 0.000002768 -0.000031623 -0.000100780 8 6 0.000010055 -0.000121653 0.000149393 9 6 0.000004672 -0.000057476 -0.000037658 10 6 0.000034713 0.000067700 0.000024799 11 6 -0.000003377 0.000013747 -0.000010556 12 6 -0.000003140 0.000031266 0.000007805 13 1 -0.000004246 0.000008078 -0.000009447 14 1 -0.000005249 -0.000019213 -0.000011541 15 1 0.000009594 0.000010318 -0.000000628 16 1 0.000009282 -0.000023350 0.000014549 17 1 0.000004477 0.000010582 0.000014604 18 1 0.000003967 0.000002051 -0.000029518 19 1 -0.000013339 -0.000011375 0.000013707 20 1 0.000017106 -0.000003378 0.000002344 21 1 -0.000007406 -0.000003693 0.000002713 22 1 -0.000011235 -0.000013591 0.000006209 23 1 0.000007103 0.000005064 -0.000010599 24 1 0.000004274 0.000012865 0.000002921 25 1 0.000006038 -0.000005712 0.000017628 26 1 -0.000005275 0.000004956 -0.000011377 27 1 -0.000012817 -0.000007402 -0.000031043 28 1 -0.000007934 -0.000000287 0.000034109 29 1 -0.000009730 -0.000034975 -0.000054394 30 1 0.000007713 0.000027813 0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162503 RMS 0.000045236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084280 RMS 0.000018176 Search for a local minimum. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -3.52D-06 DEPred=-2.46D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 4.0983D+00 2.0217D-01 Trust test= 1.43D+00 RLast= 6.74D-02 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00381 0.00501 0.00625 0.00653 Eigenvalues --- 0.00876 0.01391 0.01949 0.02096 0.02539 Eigenvalues --- 0.02561 0.03098 0.03294 0.03856 0.04026 Eigenvalues --- 0.04173 0.04234 0.04349 0.04393 0.04797 Eigenvalues --- 0.04815 0.05055 0.05178 0.05435 0.05650 Eigenvalues --- 0.05905 0.06025 0.06466 0.07091 0.07335 Eigenvalues --- 0.07869 0.08037 0.08179 0.08333 0.08348 Eigenvalues --- 0.08397 0.08452 0.08546 0.08760 0.08838 Eigenvalues --- 0.08989 0.09164 0.10440 0.11778 0.12196 Eigenvalues --- 0.12200 0.13233 0.15932 0.17926 0.18562 Eigenvalues --- 0.19309 0.20721 0.21648 0.26941 0.27726 Eigenvalues --- 0.27940 0.28177 0.28520 0.28627 0.30583 Eigenvalues --- 0.31267 0.31810 0.32329 0.32500 0.32538 Eigenvalues --- 0.32596 0.32642 0.32710 0.32782 0.32805 Eigenvalues --- 0.32886 0.32908 0.32936 0.33016 0.33130 Eigenvalues --- 0.33156 0.33189 0.33336 0.34704 0.36533 Eigenvalues --- 0.37479 0.40336 0.42514 0.65048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.52458566D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11109 0.03168 -0.37459 0.34131 -0.10948 Iteration 1 RMS(Cart)= 0.00117174 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90585 0.00007 -0.00013 0.00017 0.00003 2.90588 R2 2.87901 0.00008 0.00015 0.00016 0.00031 2.87932 R3 2.98567 -0.00003 -0.00013 -0.00003 -0.00015 2.98551 R4 2.08352 -0.00006 -0.00010 -0.00010 -0.00020 2.08331 R5 2.78119 0.00001 0.00021 -0.00019 0.00002 2.78120 R6 2.53826 0.00003 -0.00005 0.00011 0.00006 2.53832 R7 2.92255 0.00004 0.00009 0.00005 0.00014 2.92269 R8 2.09113 0.00001 -0.00010 0.00005 -0.00005 2.09108 R9 2.09629 -0.00001 0.00002 -0.00003 -0.00001 2.09628 R10 2.91019 0.00000 0.00012 -0.00011 0.00001 2.91020 R11 2.09225 0.00002 0.00006 0.00002 0.00008 2.09233 R12 2.08786 -0.00002 -0.00006 -0.00004 -0.00010 2.08776 R13 2.91378 0.00008 0.00015 0.00007 0.00022 2.91400 R14 2.08933 0.00000 0.00001 -0.00003 -0.00001 2.08932 R15 2.09170 0.00000 -0.00004 0.00002 -0.00003 2.09168 R16 2.08608 0.00002 -0.00001 0.00003 0.00002 2.08610 R17 2.09367 -0.00001 -0.00002 -0.00006 -0.00008 2.09360 R18 2.90735 -0.00006 -0.00004 -0.00011 -0.00015 2.90720 R19 2.88337 -0.00002 -0.00024 0.00000 -0.00024 2.88314 R20 2.08575 0.00001 0.00029 -0.00009 0.00020 2.08595 R21 2.78192 -0.00002 -0.00008 0.00000 -0.00009 2.78183 R22 2.92124 -0.00008 -0.00003 -0.00024 -0.00027 2.92097 R23 2.09397 0.00001 0.00009 -0.00001 0.00008 2.09405 R24 2.09525 -0.00003 0.00005 -0.00013 -0.00008 2.09517 R25 2.90881 -0.00001 -0.00005 0.00003 -0.00002 2.90879 R26 2.09090 -0.00003 0.00000 -0.00009 -0.00009 2.09081 R27 2.08660 0.00003 0.00012 0.00003 0.00014 2.08675 R28 2.91696 0.00002 -0.00008 0.00013 0.00006 2.91702 R29 2.08809 0.00002 0.00011 0.00000 0.00011 2.08821 R30 2.09340 0.00001 -0.00002 0.00003 0.00001 2.09341 R31 2.09155 0.00001 0.00005 0.00000 0.00005 2.09160 R32 2.08983 0.00002 0.00003 0.00004 0.00007 2.08990 A1 1.91887 0.00000 -0.00030 -0.00005 -0.00035 1.91852 A2 1.49455 0.00000 0.00002 0.00002 0.00004 1.49459 A3 2.00020 0.00000 0.00028 0.00000 0.00027 2.00047 A4 2.11868 -0.00001 -0.00022 -0.00010 -0.00032 2.11836 A5 1.93706 0.00000 -0.00003 0.00000 -0.00003 1.93703 A6 1.95620 0.00001 0.00028 0.00012 0.00040 1.95660 A7 2.14084 -0.00003 -0.00017 -0.00028 -0.00044 2.14040 A8 1.64748 -0.00005 0.00001 -0.00013 -0.00012 1.64736 A9 2.47583 0.00008 0.00027 0.00040 0.00067 2.47650 A10 1.88369 0.00002 -0.00021 0.00018 -0.00004 1.88365 A11 1.95299 -0.00001 0.00026 -0.00010 0.00016 1.95315 A12 1.92517 -0.00001 -0.00014 -0.00002 -0.00016 1.92501 A13 1.92489 -0.00001 -0.00002 0.00002 0.00000 1.92489 A14 1.92216 0.00000 0.00012 -0.00006 0.00006 1.92222 A15 1.85534 0.00000 0.00001 -0.00002 -0.00001 1.85533 A16 1.96961 0.00001 -0.00007 0.00003 -0.00004 1.96957 A17 1.90081 0.00000 -0.00010 0.00007 -0.00002 1.90078 A18 1.91118 0.00000 0.00014 -0.00005 0.00009 1.91127 A19 1.90696 0.00000 -0.00005 -0.00001 -0.00007 1.90690 A20 1.91395 -0.00001 0.00012 -0.00005 0.00007 1.91402 A21 1.85794 0.00000 -0.00004 0.00000 -0.00004 1.85789 A22 1.96819 0.00000 -0.00014 -0.00006 -0.00020 1.96799 A23 1.90866 0.00000 -0.00001 0.00004 0.00003 1.90869 A24 1.90991 -0.00001 0.00007 -0.00007 0.00000 1.90991 A25 1.91047 0.00001 0.00013 0.00002 0.00015 1.91062 A26 1.90878 0.00000 0.00006 0.00006 0.00012 1.90890 A27 1.85437 -0.00001 -0.00011 0.00001 -0.00010 1.85427 A28 1.90237 -0.00002 -0.00009 -0.00011 -0.00021 1.90216 A29 1.93584 0.00001 -0.00004 0.00012 0.00007 1.93591 A30 1.92607 0.00000 -0.00001 0.00002 0.00001 1.92607 A31 1.92602 0.00000 0.00010 0.00005 0.00014 1.92616 A32 1.91743 0.00002 0.00003 -0.00006 -0.00003 1.91740 A33 1.85593 -0.00001 0.00003 -0.00001 0.00002 1.85595 A34 1.49295 0.00002 0.00000 0.00003 0.00003 1.49298 A35 2.11973 0.00000 0.00014 0.00022 0.00035 2.12008 A36 1.94557 -0.00002 -0.00015 -0.00021 -0.00036 1.94521 A37 1.95981 0.00000 0.00008 0.00010 0.00019 1.96000 A38 1.98302 -0.00001 -0.00034 -0.00001 -0.00035 1.98267 A39 1.92753 0.00001 0.00018 -0.00009 0.00008 1.92761 A40 1.64819 0.00003 -0.00003 0.00008 0.00005 1.64823 A41 2.46574 -0.00005 -0.00022 -0.00007 -0.00029 2.46545 A42 2.15341 0.00002 0.00020 0.00006 0.00028 2.15370 A43 1.89044 0.00000 0.00014 0.00002 0.00017 1.89061 A44 1.94186 -0.00001 -0.00010 -0.00009 -0.00019 1.94167 A45 1.92862 0.00001 0.00001 0.00013 0.00013 1.92875 A46 1.92536 0.00000 -0.00003 -0.00010 -0.00012 1.92523 A47 1.92773 0.00000 -0.00001 0.00002 0.00001 1.92774 A48 1.85017 0.00000 -0.00002 0.00002 0.00000 1.85017 A49 1.94953 0.00000 0.00026 0.00003 0.00029 1.94982 A50 1.91044 -0.00001 0.00004 -0.00006 -0.00002 1.91042 A51 1.91586 0.00000 -0.00014 -0.00010 -0.00024 1.91562 A52 1.90966 0.00001 -0.00001 0.00009 0.00008 1.90974 A53 1.91828 0.00000 -0.00020 -0.00001 -0.00021 1.91807 A54 1.85779 0.00000 0.00004 0.00005 0.00009 1.85788 A55 1.97636 0.00000 0.00020 -0.00001 0.00022 1.97658 A56 1.91393 0.00000 -0.00011 -0.00007 -0.00018 1.91375 A57 1.90121 -0.00001 -0.00001 -0.00008 -0.00009 1.90111 A58 1.90944 0.00000 -0.00012 0.00004 -0.00009 1.90935 A59 1.90361 0.00000 0.00000 0.00006 0.00006 1.90367 A60 1.85533 0.00000 0.00003 0.00005 0.00009 1.85542 A61 1.95317 -0.00001 0.00013 -0.00015 0.00003 1.95320 A62 1.93092 0.00000 -0.00002 0.00001 -0.00002 1.93090 A63 1.91069 0.00000 0.00000 -0.00001 -0.00002 1.91067 A64 1.90613 0.00001 -0.00004 0.00013 0.00008 1.90621 A65 1.91318 0.00001 -0.00005 0.00008 0.00002 1.91320 A66 1.84670 -0.00001 -0.00004 -0.00006 -0.00009 1.84661 D1 -0.85200 -0.00003 -0.00107 -0.00038 -0.00145 -0.85345 D2 2.12307 -0.00001 -0.00056 -0.00033 -0.00088 2.12219 D3 -2.97904 -0.00002 -0.00080 -0.00027 -0.00108 -2.98012 D4 -0.00398 0.00001 -0.00029 -0.00022 -0.00051 -0.00448 D5 1.34387 -0.00002 -0.00115 -0.00041 -0.00156 1.34231 D6 -1.96425 0.00000 -0.00063 -0.00036 -0.00099 -1.96524 D7 0.87525 0.00002 0.00067 0.00044 0.00111 0.87635 D8 2.99917 0.00001 0.00070 0.00050 0.00120 3.00037 D9 -1.23187 0.00001 0.00070 0.00057 0.00127 -1.23059 D10 2.57287 0.00002 0.00040 0.00038 0.00078 2.57365 D11 -1.58639 0.00001 0.00043 0.00044 0.00087 -1.58552 D12 0.46575 0.00001 0.00043 0.00052 0.00095 0.46670 D13 -1.35607 0.00001 0.00056 0.00047 0.00104 -1.35503 D14 0.76786 0.00001 0.00059 0.00053 0.00113 0.76899 D15 2.82000 0.00001 0.00059 0.00061 0.00120 2.82121 D16 0.00347 0.00000 0.00025 0.00019 0.00044 0.00392 D17 1.98386 0.00000 0.00037 0.00037 0.00075 1.98461 D18 -1.98010 0.00000 0.00063 0.00021 0.00084 -1.97926 D19 -1.92930 -0.00001 0.00063 0.00026 0.00088 -1.92842 D20 0.05109 0.00000 0.00075 0.00043 0.00119 0.05228 D21 2.37031 0.00000 0.00101 0.00027 0.00128 2.37159 D22 2.00728 0.00000 0.00059 0.00021 0.00080 2.00808 D23 -2.29551 0.00001 0.00071 0.00039 0.00110 -2.29441 D24 0.02371 0.00001 0.00097 0.00022 0.00119 0.02490 D25 0.79279 0.00001 0.00092 0.00011 0.00103 0.79382 D26 2.91374 0.00001 0.00091 0.00019 0.00110 2.91484 D27 -1.30787 0.00000 0.00099 0.00009 0.00108 -1.30679 D28 -2.07793 0.00001 0.00016 0.00017 0.00033 -2.07760 D29 0.04302 0.00000 0.00015 0.00025 0.00040 0.04342 D30 2.10460 0.00000 0.00023 0.00015 0.00038 2.10498 D31 0.00409 -0.00001 0.00030 0.00023 0.00052 0.00461 D32 -2.93172 -0.00001 0.00047 -0.00024 0.00023 -2.93149 D33 2.91778 -0.00001 0.00090 0.00014 0.00104 2.91882 D34 -0.01802 -0.00001 0.00108 -0.00033 0.00075 -0.01728 D35 -0.82188 -0.00001 -0.00037 0.00003 -0.00034 -0.82222 D36 1.29896 -0.00001 -0.00056 0.00009 -0.00047 1.29850 D37 -2.95905 -0.00001 -0.00058 0.00010 -0.00048 -2.95953 D38 -2.96016 -0.00001 -0.00055 0.00003 -0.00051 -2.96068 D39 -0.83932 0.00000 -0.00073 0.00009 -0.00064 -0.83996 D40 1.18585 -0.00001 -0.00076 0.00011 -0.00065 1.18520 D41 1.28067 0.00000 -0.00061 0.00008 -0.00053 1.28014 D42 -2.88167 0.00000 -0.00080 0.00014 -0.00065 -2.88233 D43 -0.85650 0.00000 -0.00082 0.00015 -0.00067 -0.85717 D44 1.00737 -0.00001 0.00011 -0.00013 -0.00003 1.00735 D45 3.13729 0.00000 0.00017 -0.00012 0.00006 3.13735 D46 -1.12129 -0.00001 0.00007 -0.00012 -0.00005 -1.12134 D47 -1.10998 -0.00001 0.00032 -0.00024 0.00007 -1.10991 D48 1.01994 0.00000 0.00038 -0.00023 0.00016 1.02010 D49 3.04454 -0.00001 0.00029 -0.00023 0.00005 3.04459 D50 -3.14019 0.00000 0.00033 -0.00020 0.00012 -3.14007 D51 -1.01027 0.00001 0.00039 -0.00019 0.00021 -1.01007 D52 1.01433 0.00000 0.00029 -0.00019 0.00010 1.01443 D53 -1.01851 0.00000 -0.00027 -0.00016 -0.00043 -1.01894 D54 3.13479 0.00000 -0.00022 -0.00026 -0.00048 3.13432 D55 1.09389 0.00000 -0.00033 -0.00024 -0.00057 1.09332 D56 3.13577 0.00000 -0.00026 -0.00018 -0.00044 3.13533 D57 1.00589 0.00000 -0.00021 -0.00028 -0.00049 1.00540 D58 -1.03501 0.00000 -0.00032 -0.00027 -0.00058 -1.03560 D59 1.11079 0.00000 -0.00023 -0.00024 -0.00047 1.11031 D60 -1.01909 0.00000 -0.00018 -0.00034 -0.00052 -1.01962 D61 -3.06000 0.00000 -0.00029 -0.00033 -0.00061 -3.06061 D62 -0.00398 0.00001 -0.00029 -0.00022 -0.00051 -0.00448 D63 2.98393 0.00000 -0.00048 0.00011 -0.00037 2.98356 D64 -2.13768 0.00000 -0.00045 -0.00049 -0.00093 -2.13861 D65 0.85023 -0.00001 -0.00065 -0.00016 -0.00080 0.84943 D66 1.94221 -0.00001 -0.00048 -0.00044 -0.00092 1.94129 D67 -1.35307 -0.00001 -0.00068 -0.00011 -0.00079 -1.35385 D68 -2.01514 -0.00001 0.00077 0.00038 0.00114 -2.01400 D69 0.11479 -0.00001 0.00080 0.00045 0.00125 0.11604 D70 2.14331 -0.00001 0.00074 0.00038 0.00111 2.14442 D71 -0.29156 0.00001 0.00089 0.00060 0.00149 -0.29007 D72 1.83837 0.00001 0.00092 0.00067 0.00160 1.83996 D73 -2.41629 0.00001 0.00086 0.00060 0.00146 -2.41484 D74 1.94144 0.00000 0.00064 0.00059 0.00124 1.94267 D75 -2.21182 0.00000 0.00067 0.00067 0.00135 -2.21047 D76 -0.18330 0.00000 0.00061 0.00060 0.00121 -0.18209 D77 2.55089 0.00001 -0.00066 0.00026 -0.00040 2.55049 D78 -1.61325 0.00000 -0.00066 0.00010 -0.00056 -1.61381 D79 0.43710 0.00001 -0.00075 0.00015 -0.00060 0.43650 D80 -0.34423 0.00000 -0.00041 -0.00030 -0.00071 -0.34494 D81 1.77481 0.00000 -0.00041 -0.00046 -0.00087 1.77394 D82 -2.45802 0.00000 -0.00050 -0.00041 -0.00091 -2.45893 D83 -0.61738 0.00000 0.00105 0.00034 0.00138 -0.61600 D84 1.50033 0.00000 0.00123 0.00043 0.00166 1.50199 D85 -2.74973 0.00000 0.00122 0.00040 0.00162 -2.74811 D86 -2.74657 0.00001 0.00110 0.00050 0.00159 -2.74498 D87 -0.62886 0.00001 0.00128 0.00059 0.00187 -0.62699 D88 1.40426 0.00001 0.00127 0.00056 0.00183 1.40609 D89 1.49695 0.00001 0.00115 0.00051 0.00166 1.49862 D90 -2.66852 0.00001 0.00133 0.00061 0.00194 -2.66658 D91 -0.63540 0.00001 0.00132 0.00057 0.00190 -0.63350 D92 1.14315 -0.00001 -0.00085 0.00009 -0.00075 1.14240 D93 -3.00199 0.00000 -0.00095 0.00009 -0.00085 -3.00284 D94 -0.97819 0.00000 -0.00098 0.00007 -0.00090 -0.97909 D95 -0.97501 0.00000 -0.00106 0.00009 -0.00097 -0.97598 D96 1.16304 0.00000 -0.00116 0.00009 -0.00107 1.16197 D97 -3.09635 0.00000 -0.00119 0.00007 -0.00112 -3.09747 D98 -3.00907 -0.00001 -0.00099 -0.00002 -0.00100 -3.01007 D99 -0.87103 -0.00001 -0.00108 -0.00002 -0.00110 -0.87213 D100 1.15277 -0.00001 -0.00111 -0.00004 -0.00115 1.15162 D101 -0.60887 0.00000 -0.00027 -0.00055 -0.00081 -0.60968 D102 -2.75293 0.00001 -0.00031 -0.00056 -0.00087 -2.75380 D103 1.51444 0.00000 -0.00021 -0.00060 -0.00081 1.51363 D104 -2.74941 0.00000 -0.00018 -0.00048 -0.00066 -2.75007 D105 1.38971 0.00001 -0.00022 -0.00049 -0.00072 1.38900 D106 -0.62610 0.00000 -0.00012 -0.00054 -0.00066 -0.62676 D107 1.51112 -0.00001 -0.00014 -0.00061 -0.00075 1.51037 D108 -0.63294 0.00000 -0.00019 -0.00061 -0.00080 -0.63374 D109 -2.64876 -0.00001 -0.00009 -0.00066 -0.00074 -2.64950 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006188 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-2.851816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845365 1.450078 0.233856 2 6 0 -0.010425 2.084869 -0.874869 3 6 0 0.577233 2.727617 -2.061283 4 6 0 1.690680 1.800591 -2.602487 5 6 0 2.635799 1.293075 -1.497584 6 6 0 1.893510 0.531062 -0.381258 7 6 0 -0.518291 0.882937 0.794900 8 6 0 -1.169373 1.597961 -0.401586 9 6 0 -2.580979 1.422156 -0.780383 10 6 0 -3.093736 0.108125 -0.148223 11 6 0 -1.998988 -0.973455 -0.115844 12 6 0 -0.814134 -0.613757 0.805836 13 1 0 -0.179733 2.916662 -2.845965 14 1 0 1.221961 0.934400 -3.108395 15 1 0 3.403265 0.635170 -1.945416 16 1 0 2.607305 0.179491 0.383943 17 1 0 -3.197428 2.278257 -0.441241 18 1 0 -3.444811 0.307162 0.881958 19 1 0 -2.436443 -1.935391 0.207277 20 1 0 0.077976 -1.189942 0.494031 21 1 0 1.001064 3.716949 -1.792677 22 1 0 2.273614 2.335448 -3.373645 23 1 0 3.181123 2.149788 -1.057334 24 1 0 1.413361 -0.375542 -0.799510 25 1 0 -1.036025 -0.938170 1.839563 26 1 0 -1.621466 -1.133491 -1.144947 27 1 0 -3.969358 -0.260164 -0.711282 28 1 0 -2.685772 1.388007 -1.883606 29 1 0 1.310238 2.171990 0.925315 30 1 0 -0.772002 1.333246 1.770249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537728 0.000000 3 C 2.640391 1.471749 0.000000 4 C 2.980312 2.441155 1.546624 0.000000 5 C 2.495633 2.831468 2.571645 1.540010 0.000000 6 C 1.523668 2.506579 3.062666 2.566457 1.542025 7 C 1.579866 2.119126 3.572226 4.154983 3.920711 8 C 2.117741 1.343219 2.661081 3.614544 3.971587 9 C 3.573415 2.656288 3.649553 4.659437 5.267429 10 C 4.178916 3.733944 4.898730 5.637242 6.004369 11 C 3.753152 3.726104 4.911170 5.243317 5.341125 12 C 2.709338 3.279222 4.617473 4.870301 4.565499 13 H 3.561881 2.146105 1.106554 2.191653 3.518719 14 H 3.402703 2.798391 2.174338 1.107216 2.173084 15 H 3.457767 3.860179 3.518269 2.173222 1.105621 16 H 2.177464 3.473842 4.073483 3.519507 2.186555 17 H 4.181604 3.222176 4.132134 5.365888 6.009407 18 H 4.486859 4.247551 5.540588 6.383178 6.603640 19 H 4.715121 4.818619 5.997687 6.235822 6.249574 20 H 2.761572 3.550505 4.703845 4.597013 4.083425 21 H 3.044631 2.128183 1.109305 2.191755 2.938470 22 H 3.979679 3.394630 2.180321 1.104794 2.176540 23 H 2.759082 3.197419 2.849919 2.175053 1.106867 24 H 2.173327 2.843671 3.452648 2.839575 2.183104 25 H 3.438262 4.190317 5.590813 5.887915 5.440339 26 H 3.828993 3.609188 4.536751 4.658710 4.912930 27 H 5.196131 4.604247 5.605429 6.313431 6.830734 28 H 4.117818 2.942898 3.531760 4.454250 5.336397 29 H 1.102442 2.234368 3.125025 3.567640 2.898283 30 H 2.233838 2.853346 4.294804 5.040242 4.721594 6 7 8 9 10 6 C 0.000000 7 C 2.706280 0.000000 8 C 3.243447 1.538423 0.000000 9 C 4.579782 2.650840 1.472082 0.000000 10 C 5.010570 2.850040 2.446830 1.545711 0.000000 11 C 4.181574 2.543247 2.717001 2.553287 1.539265 12 C 3.170353 1.525691 2.544752 3.127743 2.574477 13 H 4.008018 4.184084 2.948449 3.502308 4.863858 14 H 2.837417 4.273972 3.672276 4.485521 5.298169 15 H 2.176416 4.790545 4.921321 6.147180 6.761561 16 H 1.103919 3.230027 4.110038 5.460601 5.726270 17 H 5.382745 3.263853 2.139481 1.108123 2.192278 18 H 5.490312 2.983892 2.913977 2.180090 1.106409 19 H 5.017794 3.459419 3.802730 3.502782 2.175861 20 H 2.650311 2.177815 3.182831 3.939191 3.486721 21 H 3.597005 4.127422 3.337070 4.372853 5.700458 22 H 3.514922 5.223150 4.607732 5.579085 6.646260 23 H 2.176074 4.326817 4.434111 5.814462 6.660986 24 H 1.107885 2.803068 3.274687 4.380278 4.579524 25 H 3.958896 2.162359 3.387107 3.849953 3.046342 26 H 3.963460 3.007654 2.866672 2.754070 2.168559 27 H 5.925216 3.935115 3.374679 2.182332 1.104259 28 H 4.895021 3.482450 2.130711 1.108715 2.194559 29 H 2.177151 2.241023 2.870304 4.314305 4.980663 30 H 3.518159 1.103836 2.223701 3.128263 3.251446 11 12 13 14 15 11 C 0.000000 12 C 1.543618 0.000000 13 H 5.088837 5.118787 0.000000 14 H 4.792681 4.675861 2.441921 0.000000 15 H 5.926158 5.188030 4.342128 2.490009 0.000000 16 H 4.774622 3.537440 5.068727 3.832165 2.503419 17 H 3.480772 3.949561 3.911105 5.333916 6.966450 18 H 2.173935 2.788252 5.600682 6.172123 7.416049 19 H 1.105031 2.176437 6.160961 5.710805 6.733800 20 H 2.175452 1.106829 5.299640 4.335782 4.509932 21 H 5.814806 5.366770 1.773177 3.085853 3.910405 22 H 6.310091 5.974953 2.575882 1.771798 2.491365 23 H 6.121650 5.202947 3.883639 3.085827 1.769775 24 H 3.531151 2.756015 4.191006 2.661490 2.508855 25 H 2.179945 1.105925 6.127572 5.752157 6.042247 26 H 1.107785 2.174274 4.623397 4.026957 5.386728 27 H 2.178460 3.518824 5.386126 5.841484 7.528631 28 H 3.028722 3.839686 3.089199 4.120224 6.135711 29 H 4.682821 3.505369 4.122754 4.220217 3.870875 30 H 3.222377 2.173174 4.916037 5.285464 5.632613 16 17 18 19 20 16 H 0.000000 17 H 6.227413 0.000000 18 H 6.073914 2.386895 0.000000 19 H 5.472050 4.330647 2.549715 0.000000 20 H 2.878363 4.861214 3.847315 2.638223 0.000000 21 H 4.453233 4.639347 6.208552 6.911238 5.491694 22 H 4.344994 6.207622 7.411106 7.297103 5.675221 23 H 2.507711 6.409523 7.145567 7.060097 4.815605 24 H 1.770346 5.332014 5.186064 4.274078 2.029717 25 H 4.079442 4.496569 2.875780 2.370650 1.764891 26 H 4.684436 3.823465 3.083571 1.770802 2.361682 27 H 6.681715 2.666904 1.770712 2.449483 4.324139 28 H 5.883787 1.770524 3.064753 3.934327 4.465118 29 H 2.438344 4.711456 5.107833 5.605691 3.606530 30 H 3.830498 3.415614 2.997635 3.987133 2.952570 21 22 23 24 25 21 H 0.000000 22 H 2.455075 0.000000 23 H 2.783771 2.494662 0.000000 24 H 4.231412 3.836102 3.093338 0.000000 25 H 6.246041 6.989122 5.975937 3.644276 0.000000 26 H 5.551935 5.672062 5.818287 3.147061 3.047654 27 H 6.456929 7.266367 7.553609 5.384679 3.946004 28 H 4.361765 5.264349 5.973566 4.592195 4.689856 29 H 3.141649 4.408613 2.726097 3.078242 4.001736 30 H 4.638991 6.061340 4.928404 3.781459 2.287759 26 27 28 29 30 26 H 0.000000 27 H 2.542315 0.000000 28 H 2.834840 2.395497 0.000000 29 H 4.879250 6.038871 4.946995 0.000000 30 H 3.912129 4.349717 4.125066 2.398568 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 -0.778802 -0.698150 -0.964525 2 6 0 -0.642230 0.777419 -0.553854 3 6 0 -1.791574 1.592784 -0.129313 4 6 0 -2.627578 0.755116 0.866405 5 6 0 -2.887426 -0.679426 0.370218 6 6 0 -1.586604 -1.455704 0.081961 7 6 0 0.800895 -0.720586 -0.958906 8 6 0 0.700794 0.757209 -0.543157 9 6 0 1.857739 1.556734 -0.108112 10 6 0 2.981353 0.588658 0.327256 11 6 0 2.415811 -0.672237 1.005227 12 6 0 1.582060 -1.554725 0.051899 13 1 0 -1.472877 2.542311 0.341104 14 1 0 -2.095679 0.715188 1.836671 15 1 0 -3.483228 -1.225838 1.124441 16 1 0 -1.818088 -2.478413 -0.263172 17 1 0 2.215293 2.220622 -0.920112 18 1 0 3.577806 0.294743 -0.557051 19 1 0 3.243562 -1.269549 1.428477 20 1 0 0.896964 -2.188040 0.647403 21 1 0 -2.410142 1.872206 -1.006727 22 1 0 -3.590175 1.262343 1.057972 23 1 0 -3.505642 -0.645367 -0.547281 24 1 0 -1.000079 -1.567013 1.015239 25 1 0 2.249181 -2.254698 -0.484810 26 1 0 1.783174 -0.366595 1.861697 27 1 0 3.674374 1.105861 1.013995 28 1 0 1.575141 2.224490 0.730629 29 1 0 -1.192374 -0.857535 -1.973948 30 1 0 1.206174 -0.867268 -1.975118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7523450 0.7062434 0.5974156 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 419.5794152646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000005 -0.000126 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.837043345052E-02 A.U. after 9 cycles NFock= 8 Conv=0.78D-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 0.000061557 0.000005438 0.000092574 2 6 -0.000103828 0.000066694 -0.000117063 3 6 0.000042482 -0.000015313 0.000042761 4 6 -0.000001148 0.000009056 -0.000000735 5 6 0.000003778 -0.000001240 -0.000005306 6 6 -0.000009746 -0.000021624 0.000000694 7 6 -0.000032807 0.000039689 -0.000033277 8 6 0.000060159 -0.000050784 0.000065650 9 6 -0.000001721 0.000010062 -0.000032195 10 6 -0.000008650 0.000002537 0.000026363 11 6 0.000005950 -0.000014840 0.000006008 12 6 -0.000006605 -0.000024697 -0.000001077 13 1 -0.000011074 0.000002412 -0.000012839 14 1 -0.000002243 -0.000000580 -0.000004491 15 1 -0.000000991 -0.000000154 0.000007177 16 1 0.000000310 -0.000004103 0.000000027 17 1 0.000003123 0.000012902 0.000001739 18 1 0.000001506 -0.000005358 -0.000006472 19 1 0.000004257 0.000003516 0.000000248 20 1 -0.000005854 -0.000003158 0.000003061 21 1 0.000001105 -0.000002594 -0.000004353 22 1 -0.000003669 0.000003603 -0.000000870 23 1 0.000002762 0.000002571 0.000002332 24 1 0.000003521 0.000010452 -0.000000317 25 1 -0.000000542 -0.000006395 0.000002105 26 1 0.000003298 0.000003222 -0.000001172 27 1 -0.000006727 -0.000008570 -0.000001859 28 1 0.000001694 0.000004262 0.000011736 29 1 -0.000007487 -0.000013450 -0.000026266 30 1 0.000007591 -0.000003557 -0.000014182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117063 RMS 0.000026973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069218 RMS 0.000009396 Search for a local minimum. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -3.83D-07 DEPred=-2.85D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.02D-02 DXMaxT set to 2.44D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00360 0.00493 0.00563 0.00657 Eigenvalues --- 0.00894 0.01292 0.01918 0.02098 0.02539 Eigenvalues --- 0.02562 0.03095 0.03298 0.03855 0.04028 Eigenvalues --- 0.04161 0.04238 0.04350 0.04393 0.04796 Eigenvalues --- 0.04814 0.05055 0.05157 0.05435 0.05649 Eigenvalues --- 0.05901 0.06021 0.06373 0.07026 0.07329 Eigenvalues --- 0.07853 0.08024 0.08148 0.08278 0.08342 Eigenvalues --- 0.08366 0.08418 0.08571 0.08704 0.08825 Eigenvalues --- 0.09050 0.09143 0.10438 0.11675 0.12197 Eigenvalues --- 0.12201 0.13079 0.15808 0.17813 0.18565 Eigenvalues --- 0.19322 0.20715 0.21688 0.26896 0.27318 Eigenvalues --- 0.27943 0.28180 0.28423 0.28983 0.30995 Eigenvalues --- 0.31570 0.31881 0.32217 0.32441 0.32538 Eigenvalues --- 0.32562 0.32617 0.32699 0.32773 0.32883 Eigenvalues --- 0.32898 0.32921 0.33011 0.33039 0.33101 Eigenvalues --- 0.33145 0.33205 0.33646 0.35519 0.36134 Eigenvalues --- 0.37053 0.39753 0.42858 0.65044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.50220166D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38429 -0.28597 -0.21535 0.18528 -0.06824 Iteration 1 RMS(Cart)= 0.00039473 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90588 0.00007 0.00013 0.00011 0.00025 2.90613 R2 2.87932 0.00000 0.00000 0.00002 0.00003 2.87934 R3 2.98551 0.00000 0.00001 -0.00003 -0.00002 2.98550 R4 2.08331 -0.00003 -0.00009 -0.00004 -0.00012 2.08319 R5 2.78120 -0.00001 -0.00010 0.00008 -0.00002 2.78119 R6 2.53832 0.00000 0.00003 -0.00003 -0.00001 2.53831 R7 2.92269 -0.00001 0.00001 -0.00002 -0.00001 2.92269 R8 2.09108 0.00002 0.00003 0.00003 0.00006 2.09115 R9 2.09628 0.00000 -0.00005 0.00004 -0.00001 2.09627 R10 2.91020 0.00001 -0.00004 0.00006 0.00002 2.91021 R11 2.09233 0.00000 0.00006 -0.00003 0.00003 2.09236 R12 2.08776 0.00000 -0.00005 0.00003 -0.00002 2.08774 R13 2.91400 0.00000 -0.00001 0.00005 0.00004 2.91404 R14 2.08932 0.00000 -0.00002 0.00000 -0.00002 2.08930 R15 2.09168 0.00000 -0.00001 0.00002 0.00001 2.09169 R16 2.08610 0.00000 0.00002 -0.00002 0.00000 2.08611 R17 2.09360 -0.00001 -0.00008 0.00002 -0.00006 2.09354 R18 2.90720 -0.00003 -0.00007 -0.00006 -0.00013 2.90707 R19 2.88314 0.00004 0.00000 0.00004 0.00004 2.88317 R20 2.08595 -0.00002 0.00004 -0.00004 0.00000 2.08595 R21 2.78183 0.00001 0.00002 0.00001 0.00003 2.78186 R22 2.92097 0.00002 -0.00003 0.00011 0.00008 2.92105 R23 2.09405 0.00001 0.00005 0.00001 0.00005 2.09410 R24 2.09517 -0.00001 -0.00006 0.00000 -0.00007 2.09510 R25 2.90879 0.00001 0.00001 0.00003 0.00004 2.90883 R26 2.09081 -0.00001 -0.00007 0.00002 -0.00005 2.09076 R27 2.08675 0.00001 0.00008 -0.00001 0.00007 2.08681 R28 2.91702 -0.00001 0.00000 -0.00005 -0.00005 2.91696 R29 2.08821 0.00000 0.00001 -0.00001 0.00000 2.08821 R30 2.09341 0.00000 0.00002 -0.00001 0.00001 2.09342 R31 2.09160 0.00000 0.00001 -0.00003 -0.00002 2.09158 R32 2.08990 0.00000 0.00003 -0.00001 0.00002 2.08992 A1 1.91852 0.00000 -0.00007 -0.00006 -0.00013 1.91838 A2 1.49459 0.00000 0.00002 -0.00001 0.00001 1.49460 A3 2.00047 0.00000 0.00001 0.00001 0.00001 2.00049 A4 2.11836 0.00000 -0.00011 -0.00003 -0.00014 2.11822 A5 1.93703 0.00000 0.00007 -0.00001 0.00006 1.93709 A6 1.95660 0.00000 0.00007 0.00009 0.00016 1.95676 A7 2.14040 -0.00002 -0.00017 -0.00010 -0.00027 2.14012 A8 1.64736 -0.00003 -0.00010 -0.00006 -0.00016 1.64720 A9 2.47650 0.00005 0.00029 0.00017 0.00046 2.47697 A10 1.88365 0.00001 0.00005 0.00008 0.00013 1.88378 A11 1.95315 0.00000 -0.00001 0.00003 0.00001 1.95316 A12 1.92501 0.00000 -0.00002 0.00003 0.00001 1.92502 A13 1.92489 0.00000 -0.00003 -0.00004 -0.00007 1.92482 A14 1.92222 0.00000 0.00003 -0.00008 -0.00005 1.92217 A15 1.85533 0.00000 -0.00002 -0.00002 -0.00003 1.85529 A16 1.96957 0.00000 0.00003 0.00000 0.00003 1.96961 A17 1.90078 0.00000 -0.00002 -0.00002 -0.00003 1.90075 A18 1.91127 0.00000 0.00000 -0.00004 -0.00004 1.91123 A19 1.90690 0.00000 0.00000 0.00002 0.00002 1.90691 A20 1.91402 0.00000 0.00002 0.00003 0.00005 1.91407 A21 1.85789 0.00000 -0.00002 0.00000 -0.00002 1.85787 A22 1.96799 0.00001 -0.00006 0.00001 -0.00005 1.96794 A23 1.90869 0.00000 0.00005 0.00001 0.00006 1.90875 A24 1.90991 0.00000 0.00003 0.00000 0.00002 1.90993 A25 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A26 1.90890 0.00000 0.00000 0.00000 0.00001 1.90891 A27 1.85427 0.00000 -0.00002 -0.00001 -0.00003 1.85424 A28 1.90216 -0.00001 -0.00011 0.00000 -0.00011 1.90206 A29 1.93591 0.00000 0.00006 -0.00002 0.00005 1.93596 A30 1.92607 0.00000 0.00003 -0.00001 0.00002 1.92610 A31 1.92616 0.00000 -0.00001 0.00005 0.00004 1.92620 A32 1.91740 0.00000 0.00001 -0.00003 -0.00002 1.91738 A33 1.85595 0.00000 0.00001 0.00001 0.00002 1.85597 A34 1.49298 0.00000 -0.00001 0.00000 0.00000 1.49297 A35 2.12008 0.00000 0.00016 0.00001 0.00017 2.12024 A36 1.94521 0.00000 -0.00008 -0.00005 -0.00014 1.94508 A37 1.96000 0.00000 0.00001 0.00007 0.00008 1.96008 A38 1.98267 0.00000 -0.00010 0.00002 -0.00007 1.98260 A39 1.92761 0.00000 0.00000 -0.00004 -0.00003 1.92758 A40 1.64823 0.00003 0.00009 0.00006 0.00015 1.64838 A41 2.46545 -0.00003 -0.00010 -0.00001 -0.00011 2.46534 A42 2.15370 0.00000 0.00007 -0.00004 0.00002 2.15372 A43 1.89061 0.00000 0.00001 -0.00002 -0.00002 1.89059 A44 1.94167 -0.00001 -0.00013 -0.00003 -0.00015 1.94151 A45 1.92875 0.00000 0.00010 -0.00004 0.00006 1.92881 A46 1.92523 0.00000 0.00001 0.00003 0.00004 1.92528 A47 1.92774 0.00000 0.00002 0.00006 0.00008 1.92782 A48 1.85017 0.00000 -0.00001 0.00000 -0.00001 1.85015 A49 1.94982 0.00000 0.00006 -0.00004 0.00002 1.94984 A50 1.91042 0.00000 0.00004 0.00003 0.00006 1.91048 A51 1.91562 0.00000 -0.00004 0.00005 0.00001 1.91564 A52 1.90974 0.00000 0.00003 -0.00003 0.00000 1.90975 A53 1.91807 0.00000 -0.00010 0.00000 -0.00011 1.91796 A54 1.85788 0.00000 0.00002 -0.00001 0.00000 1.85788 A55 1.97658 -0.00001 0.00008 -0.00007 0.00000 1.97658 A56 1.91375 0.00000 -0.00005 0.00005 0.00001 1.91376 A57 1.90111 0.00000 -0.00005 0.00002 -0.00002 1.90109 A58 1.90935 0.00000 -0.00005 0.00002 -0.00002 1.90932 A59 1.90367 0.00000 0.00001 -0.00004 -0.00002 1.90365 A60 1.85542 0.00000 0.00005 0.00001 0.00006 1.85548 A61 1.95320 0.00000 -0.00002 -0.00002 -0.00006 1.95314 A62 1.93090 0.00000 0.00003 0.00004 0.00007 1.93097 A63 1.91067 0.00001 0.00002 0.00001 0.00004 1.91071 A64 1.90621 0.00000 0.00001 -0.00001 0.00002 1.90623 A65 1.91320 -0.00001 -0.00002 0.00000 -0.00001 1.91318 A66 1.84661 0.00000 -0.00003 -0.00002 -0.00005 1.84656 D1 -0.85345 -0.00001 -0.00036 -0.00017 -0.00054 -0.85398 D2 2.12219 0.00000 -0.00021 -0.00013 -0.00034 2.12185 D3 -2.98012 -0.00001 -0.00024 -0.00013 -0.00037 -2.98049 D4 -0.00448 0.00000 -0.00009 -0.00009 -0.00018 -0.00466 D5 1.34231 -0.00001 -0.00033 -0.00023 -0.00055 1.34176 D6 -1.96524 0.00000 -0.00017 -0.00018 -0.00036 -1.96560 D7 0.87635 0.00001 0.00040 0.00019 0.00059 0.87695 D8 3.00037 0.00000 0.00036 0.00024 0.00060 3.00097 D9 -1.23059 0.00001 0.00043 0.00024 0.00067 -1.22992 D10 2.57365 0.00000 0.00033 0.00013 0.00046 2.57411 D11 -1.58552 0.00000 0.00029 0.00018 0.00046 -1.58505 D12 0.46670 0.00000 0.00036 0.00017 0.00053 0.46724 D13 -1.35503 0.00001 0.00039 0.00024 0.00063 -1.35440 D14 0.76899 0.00000 0.00035 0.00029 0.00064 0.76963 D15 2.82121 0.00000 0.00043 0.00028 0.00071 2.82192 D16 0.00392 0.00000 0.00008 0.00007 0.00016 0.00407 D17 1.98461 0.00001 0.00012 0.00017 0.00028 1.98489 D18 -1.97926 0.00000 0.00020 0.00005 0.00025 -1.97901 D19 -1.92842 0.00000 0.00017 0.00016 0.00033 -1.92809 D20 0.05228 0.00001 0.00020 0.00025 0.00045 0.05273 D21 2.37159 0.00000 0.00028 0.00013 0.00042 2.37201 D22 2.00808 0.00000 0.00010 0.00009 0.00019 2.00827 D23 -2.29441 0.00000 0.00014 0.00018 0.00031 -2.29410 D24 0.02490 0.00000 0.00022 0.00006 0.00028 0.02518 D25 0.79382 0.00000 0.00012 0.00005 0.00017 0.79399 D26 2.91484 0.00000 0.00011 0.00007 0.00018 2.91502 D27 -1.30679 0.00000 0.00007 0.00009 0.00015 -1.30664 D28 -2.07760 0.00000 -0.00002 0.00004 0.00002 -2.07758 D29 0.04342 0.00000 -0.00003 0.00006 0.00003 0.04345 D30 2.10498 0.00000 -0.00007 0.00007 0.00000 2.10498 D31 0.00461 0.00000 0.00009 0.00009 0.00018 0.00479 D32 -2.93149 -0.00001 -0.00030 0.00002 -0.00028 -2.93178 D33 2.91882 -0.00001 0.00019 0.00009 0.00028 2.91910 D34 -0.01728 -0.00001 -0.00021 0.00002 -0.00019 -0.01747 D35 -0.82222 0.00000 0.00002 0.00009 0.00010 -0.82212 D36 1.29850 0.00000 0.00002 0.00010 0.00012 1.29862 D37 -2.95953 0.00000 -0.00002 0.00007 0.00005 -2.95948 D38 -2.96068 0.00000 0.00002 0.00003 0.00005 -2.96063 D39 -0.83996 0.00000 0.00002 0.00005 0.00007 -0.83989 D40 1.18520 0.00000 -0.00002 0.00001 0.00000 1.18520 D41 1.28014 0.00000 0.00004 0.00012 0.00016 1.28030 D42 -2.88233 0.00000 0.00004 0.00014 0.00018 -2.88215 D43 -0.85717 0.00000 0.00000 0.00011 0.00011 -0.85706 D44 1.00735 0.00000 -0.00003 -0.00013 -0.00017 1.00718 D45 3.13735 0.00000 -0.00004 -0.00013 -0.00017 3.13718 D46 -1.12134 0.00000 -0.00002 -0.00014 -0.00016 -1.12150 D47 -1.10991 0.00000 -0.00003 -0.00013 -0.00016 -1.11007 D48 1.02010 0.00000 -0.00003 -0.00013 -0.00016 1.01993 D49 3.04459 0.00000 -0.00001 -0.00014 -0.00015 3.04444 D50 -3.14007 0.00000 -0.00001 -0.00016 -0.00017 -3.14024 D51 -1.01007 0.00000 -0.00001 -0.00016 -0.00017 -1.01024 D52 1.01443 0.00000 0.00001 -0.00017 -0.00016 1.01427 D53 -1.01894 0.00000 -0.00020 -0.00005 -0.00025 -1.01919 D54 3.13432 0.00000 -0.00020 -0.00006 -0.00026 3.13406 D55 1.09332 0.00000 -0.00022 -0.00008 -0.00030 1.09302 D56 3.13533 0.00000 -0.00023 -0.00006 -0.00029 3.13504 D57 1.00540 0.00000 -0.00023 -0.00007 -0.00030 1.00510 D58 -1.03560 0.00000 -0.00024 -0.00009 -0.00034 -1.03594 D59 1.11031 0.00000 -0.00020 -0.00005 -0.00025 1.11006 D60 -1.01962 0.00000 -0.00020 -0.00006 -0.00026 -1.01988 D61 -3.06061 0.00000 -0.00022 -0.00008 -0.00030 -3.06092 D62 -0.00448 0.00000 -0.00009 -0.00009 -0.00018 -0.00466 D63 2.98356 0.00000 0.00018 -0.00003 0.00014 2.98370 D64 -2.13861 0.00000 -0.00026 -0.00011 -0.00037 -2.13899 D65 0.84943 0.00000 0.00000 -0.00005 -0.00005 0.84938 D66 1.94129 0.00000 -0.00020 -0.00014 -0.00034 1.94095 D67 -1.35385 0.00000 0.00007 -0.00008 -0.00001 -1.35387 D68 -2.01400 -0.00001 0.00036 -0.00008 0.00028 -2.01372 D69 0.11604 -0.00001 0.00039 -0.00008 0.00031 0.11635 D70 2.14442 -0.00001 0.00039 -0.00008 0.00031 2.14473 D71 -0.29007 0.00000 0.00044 -0.00002 0.00041 -0.28966 D72 1.83996 0.00000 0.00047 -0.00002 0.00044 1.84041 D73 -2.41484 0.00000 0.00046 -0.00002 0.00044 -2.41439 D74 1.94267 0.00000 0.00032 0.00004 0.00035 1.94303 D75 -2.21047 0.00000 0.00035 0.00004 0.00038 -2.21009 D76 -0.18209 0.00000 0.00034 0.00004 0.00038 -0.18171 D77 2.55049 0.00001 -0.00002 0.00026 0.00024 2.55074 D78 -1.61381 0.00001 -0.00008 0.00027 0.00019 -1.61362 D79 0.43650 0.00000 -0.00011 0.00023 0.00012 0.43662 D80 -0.34494 0.00000 -0.00049 0.00017 -0.00032 -0.34526 D81 1.77394 0.00000 -0.00055 0.00018 -0.00037 1.77357 D82 -2.45893 0.00000 -0.00058 0.00013 -0.00044 -2.45938 D83 -0.61600 0.00000 0.00054 -0.00020 0.00035 -0.61565 D84 1.50199 0.00000 0.00064 -0.00023 0.00041 1.50241 D85 -2.74811 0.00000 0.00066 -0.00020 0.00046 -2.74765 D86 -2.74498 0.00000 0.00069 -0.00017 0.00052 -2.74446 D87 -0.62699 0.00000 0.00079 -0.00020 0.00059 -0.62640 D88 1.40609 0.00000 0.00080 -0.00017 0.00063 1.40672 D89 1.49862 0.00000 0.00068 -0.00022 0.00046 1.49908 D90 -2.66658 0.00000 0.00078 -0.00025 0.00053 -2.66605 D91 -0.63350 0.00000 0.00080 -0.00022 0.00057 -0.63293 D92 1.14240 0.00000 -0.00014 0.00015 0.00001 1.14241 D93 -3.00284 0.00000 -0.00017 0.00016 -0.00002 -3.00285 D94 -0.97909 0.00000 -0.00017 0.00022 0.00005 -0.97903 D95 -0.97598 0.00000 -0.00024 0.00015 -0.00009 -0.97607 D96 1.16197 0.00000 -0.00028 0.00017 -0.00012 1.16185 D97 -3.09747 0.00000 -0.00028 0.00023 -0.00005 -3.09752 D98 -3.01007 0.00000 -0.00022 0.00019 -0.00004 -3.01011 D99 -0.87213 0.00000 -0.00026 0.00020 -0.00006 -0.87219 D100 1.15162 0.00000 -0.00025 0.00026 0.00001 1.15163 D101 -0.60968 0.00000 -0.00037 -0.00004 -0.00041 -0.61010 D102 -2.75380 -0.00001 -0.00041 -0.00007 -0.00047 -2.75427 D103 1.51363 0.00000 -0.00037 -0.00004 -0.00041 1.51322 D104 -2.75007 0.00000 -0.00033 -0.00007 -0.00041 -2.75048 D105 1.38900 0.00000 -0.00037 -0.00010 -0.00047 1.38853 D106 -0.62676 0.00000 -0.00033 -0.00007 -0.00040 -0.62717 D107 1.51037 0.00000 -0.00037 -0.00008 -0.00046 1.50991 D108 -0.63374 0.00000 -0.00041 -0.00011 -0.00052 -0.63426 D109 -2.64950 0.00000 -0.00037 -0.00008 -0.00045 -2.64996 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001967 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-5.675699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845339 1.450050 0.233639 2 6 0 -0.010578 2.084849 -0.875164 3 6 0 0.577393 2.727804 -2.061300 4 6 0 1.690966 1.800970 -2.602560 5 6 0 2.635839 1.293026 -1.497632 6 6 0 1.893192 0.530802 -0.381659 7 6 0 -0.518284 0.883003 0.794831 8 6 0 -1.169375 1.597735 -0.401736 9 6 0 -2.581040 1.421982 -0.780392 10 6 0 -3.093755 0.107900 -0.148202 11 6 0 -1.998882 -0.973574 -0.115526 12 6 0 -0.814266 -0.613677 0.806336 13 1 0 -0.179389 2.917057 -2.846157 14 1 0 1.222330 0.934973 -3.108910 15 1 0 3.403313 0.635138 -1.945452 16 1 0 2.606776 0.178659 0.383476 17 1 0 -3.197316 2.278156 -0.441024 18 1 0 -3.445111 0.306913 0.881858 19 1 0 -2.436280 -1.935530 0.207610 20 1 0 0.077839 -1.190140 0.495072 21 1 0 1.001180 3.717069 -1.792406 22 1 0 2.274028 2.336117 -3.373409 23 1 0 3.181207 2.149538 -1.057032 24 1 0 1.412752 -0.375413 -0.800331 25 1 0 -1.036516 -0.937661 1.840132 26 1 0 -1.621127 -1.133602 -1.144550 27 1 0 -3.969188 -0.260628 -0.711468 28 1 0 -2.686033 1.388005 -1.883566 29 1 0 1.310415 2.171948 0.924871 30 1 0 -0.771901 1.333660 1.770043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537858 0.000000 3 C 2.640303 1.471741 0.000000 4 C 2.980312 2.441258 1.546618 0.000000 5 C 2.495566 2.831602 2.571674 1.540018 0.000000 6 C 1.523681 2.506581 3.062570 2.566441 1.542046 7 C 1.579856 2.119217 3.572294 4.155203 3.920714 8 C 2.117684 1.343215 2.661280 3.614759 3.971585 9 C 3.573390 2.656247 3.649876 4.659825 5.267531 10 C 4.178951 3.734004 4.899099 5.637723 6.004476 11 C 3.753060 3.726172 4.911561 5.243893 5.341192 12 C 2.709473 3.279543 4.617960 4.871066 4.565853 13 H 3.561927 2.146132 1.106588 2.191625 3.518736 14 H 3.402949 2.798553 2.174321 1.107231 2.173114 15 H 3.457709 3.860289 3.518309 2.173267 1.105611 16 H 2.177509 3.473942 4.073508 3.519519 2.186602 17 H 4.181386 3.221979 4.132301 5.366121 6.009376 18 H 4.487194 4.247847 5.541068 6.383782 6.603964 19 H 4.715067 4.818702 5.998072 6.236398 6.249626 20 H 2.761885 3.551186 4.704772 4.598287 4.084158 21 H 3.044425 2.128175 1.109299 2.191709 2.938534 22 H 3.979581 3.394671 2.180279 1.104786 2.176576 23 H 2.758876 3.197616 2.850051 2.175080 1.106873 24 H 2.173331 2.843301 3.452220 2.839379 2.183084 25 H 3.438511 4.190578 5.591199 5.888698 5.440847 26 H 3.828592 3.608998 4.537001 4.659127 4.912733 27 H 5.196086 4.604200 5.605727 6.313775 6.830686 28 H 4.117887 2.942878 3.532224 4.454842 5.336693 29 H 1.102377 2.234443 3.124662 3.567242 2.897891 30 H 2.233729 2.853247 4.294581 5.040213 4.721445 6 7 8 9 10 6 C 0.000000 7 C 2.706176 0.000000 8 C 3.243157 1.538354 0.000000 9 C 4.579513 2.650809 1.472096 0.000000 10 C 5.010288 2.850114 2.446860 1.545753 0.000000 11 C 4.181174 2.543187 2.716915 2.553359 1.539285 12 C 3.170410 1.525710 2.544776 3.127796 2.574468 13 H 4.007936 4.184378 2.948878 3.502937 4.864551 14 H 2.837482 4.274533 3.672642 4.486067 5.298908 15 H 2.176419 4.790565 4.921294 6.147274 6.761655 16 H 1.103920 3.229754 4.109702 5.460208 5.725709 17 H 5.382383 3.263587 2.139407 1.108151 2.192368 18 H 5.490362 2.984254 2.914242 2.180155 1.106382 19 H 5.017406 3.459432 3.802672 3.502855 2.175887 20 H 2.650624 2.177875 3.183089 3.939496 3.486792 21 H 3.596969 4.127287 3.337192 4.373088 5.700702 22 H 3.514934 5.223291 4.607936 5.579522 6.646804 23 H 2.176101 4.326631 4.434125 5.814581 6.661036 24 H 1.107851 2.803044 3.274076 4.379658 4.579025 25 H 3.959284 2.162414 3.387012 3.849755 3.046129 26 H 3.962661 3.007351 2.866366 2.754098 2.168565 27 H 5.924747 3.935170 3.374670 2.182403 1.104294 28 H 4.894878 3.482524 2.130741 1.108680 2.194628 29 H 2.177156 2.241078 2.870360 4.314371 4.980813 30 H 3.518114 1.103835 2.223589 3.128179 3.251640 11 12 13 14 15 11 C 0.000000 12 C 1.543590 0.000000 13 H 5.089588 5.119557 0.000000 14 H 4.793652 4.677092 2.441826 0.000000 15 H 5.926238 5.188435 4.342140 2.490025 0.000000 16 H 4.773754 3.536967 5.068734 3.832161 2.503348 17 H 3.480796 3.949371 3.911617 5.334325 6.966428 18 H 2.173936 2.788285 5.601419 6.172981 7.416355 19 H 1.105031 2.176396 6.161709 5.711788 6.733859 20 H 2.175431 1.106818 5.300854 4.337586 4.510718 21 H 5.815018 5.366999 1.773176 3.085797 3.910494 22 H 6.310754 5.975711 2.575799 1.771788 2.491521 23 H 6.121567 5.203010 3.883768 3.085866 1.769754 24 H 3.530723 2.756404 4.190546 2.661373 2.508953 25 H 2.179917 1.105935 6.128199 5.753447 6.042882 26 H 1.107790 2.174236 4.624058 4.027773 5.386546 27 H 2.178426 3.518792 5.386758 5.842007 7.528538 28 H 3.029058 3.840028 3.089960 4.120924 6.136023 29 H 4.682754 3.505429 4.122542 4.220101 3.870499 30 H 3.222450 2.173166 4.916047 5.285839 5.632517 16 17 18 19 20 16 H 0.000000 17 H 6.226971 0.000000 18 H 6.073727 2.386885 0.000000 19 H 5.471119 4.330710 2.549686 0.000000 20 H 2.877775 4.861275 3.847329 2.637999 0.000000 21 H 4.453397 4.639405 6.208894 6.911445 5.492342 22 H 4.345058 6.207886 7.411715 7.297786 5.676521 23 H 2.507868 6.409490 7.145813 7.059977 4.815950 24 H 1.770335 5.331347 5.185958 4.273753 2.030726 25 H 4.079410 4.496021 2.875514 2.370699 1.764856 26 H 4.683167 3.823534 3.083558 1.770848 2.361788 27 H 6.680956 2.667274 1.770720 2.449450 4.324136 28 H 5.883521 1.770510 3.064723 3.934625 4.465841 29 H 2.438619 4.711326 5.108350 5.605673 3.606606 30 H 3.830411 3.415191 2.998189 3.987351 2.952486 21 22 23 24 25 21 H 0.000000 22 H 2.454941 0.000000 23 H 2.783962 2.494672 0.000000 24 H 4.231077 3.836003 3.093332 0.000000 25 H 6.246122 6.989873 5.976081 3.645145 0.000000 26 H 5.552047 5.672653 5.817996 3.146071 3.047703 27 H 6.457171 7.266826 7.553573 5.383897 3.945833 28 H 4.362155 5.265051 5.973910 4.591632 4.689942 29 H 3.141118 4.408028 2.725491 3.078286 4.001931 30 H 4.638480 6.061163 4.927988 3.781595 2.287757 26 27 28 29 30 26 H 0.000000 27 H 2.542250 0.000000 28 H 2.835255 2.395473 0.000000 29 H 4.878843 6.038977 4.947068 0.000000 30 H 3.911959 4.349977 4.125011 2.398558 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 -0.778742 -0.698082 -0.964431 2 6 0 -0.642286 0.777596 -0.553625 3 6 0 -1.791989 1.592612 -0.129417 4 6 0 -2.628102 0.754881 0.866148 5 6 0 -2.887387 -0.679839 0.370159 6 6 0 -1.586198 -1.455693 0.082300 7 6 0 0.800948 -0.720358 -0.958954 8 6 0 0.700732 0.757264 -0.542873 9 6 0 1.857650 1.556894 -0.107902 10 6 0 2.981369 0.588868 0.327452 11 6 0 2.415932 -0.672298 1.005051 12 6 0 1.582515 -1.554702 0.051400 13 1 0 -1.473715 2.542301 0.341039 14 1 0 -2.096512 0.715312 1.836615 15 1 0 -3.483143 -1.226366 1.124320 16 1 0 -1.817186 -2.478645 -0.262450 17 1 0 2.215038 2.220703 -0.920079 18 1 0 3.578088 0.295266 -0.556746 19 1 0 3.243713 -1.269577 1.428288 20 1 0 0.897777 -2.188627 0.646646 21 1 0 -2.410413 1.871813 -1.006995 22 1 0 -3.590871 1.261923 1.057294 23 1 0 -3.505433 -0.646166 -0.547475 24 1 0 -0.999707 -1.566337 1.015638 25 1 0 2.249922 -2.254147 -0.485665 26 1 0 1.783060 -0.366937 1.861455 27 1 0 3.674156 1.105993 1.014540 28 1 0 1.575082 2.224754 0.730722 29 1 0 -1.192524 -0.857445 -1.973699 30 1 0 1.206016 -0.866676 -1.975302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7524308 0.7061978 0.5973672 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 419.5757017010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000007 -0.000056 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.837034886388E-02 A.U. after 9 cycles NFock= 8 Conv=0.51D-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 0.000033044 -0.000020381 0.000036542 2 6 -0.000039553 0.000030400 -0.000053428 3 6 0.000008162 -0.000012808 0.000020450 4 6 -0.000006088 -0.000005871 0.000004183 5 6 -0.000002385 -0.000002368 -0.000000245 6 6 0.000002610 0.000007018 0.000001583 7 6 -0.000018671 0.000029630 -0.000016238 8 6 0.000030801 -0.000012146 0.000021187 9 6 -0.000006010 -0.000000080 0.000002790 10 6 -0.000008935 0.000000470 -0.000005933 11 6 -0.000003251 -0.000007491 -0.000002156 12 6 0.000006510 -0.000011602 0.000003845 13 1 -0.000004747 0.000000092 -0.000001537 14 1 0.000003472 0.000002046 0.000000753 15 1 -0.000001505 -0.000001002 0.000001080 16 1 -0.000001782 0.000000048 -0.000001620 17 1 0.000000593 -0.000002763 -0.000001885 18 1 0.000001409 0.000001771 -0.000000200 19 1 0.000001814 0.000003929 -0.000004289 20 1 -0.000002297 0.000001163 0.000002473 21 1 -0.000000371 0.000001213 0.000001903 22 1 0.000003067 0.000003204 -0.000001347 23 1 -0.000000713 0.000000584 0.000000083 24 1 -0.000001219 0.000000097 -0.000003624 25 1 0.000001100 0.000000874 0.000000228 26 1 -0.000000065 -0.000000328 -0.000000291 27 1 0.000003531 0.000004181 0.000005659 28 1 0.000001037 -0.000002859 0.000002563 29 1 -0.000001745 -0.000001578 -0.000007552 30 1 0.000002189 -0.000005442 -0.000004977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053428 RMS 0.000011932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030326 RMS 0.000004013 Search for a local minimum. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -8.46D-08 DEPred=-5.68D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 3.66D-03 DXMaxT set to 2.44D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00374 0.00516 0.00535 0.00657 Eigenvalues --- 0.00877 0.01168 0.01916 0.02072 0.02541 Eigenvalues --- 0.02561 0.03064 0.03296 0.03853 0.04032 Eigenvalues --- 0.04140 0.04236 0.04348 0.04392 0.04799 Eigenvalues --- 0.04812 0.05053 0.05158 0.05434 0.05631 Eigenvalues --- 0.05905 0.06010 0.06315 0.07107 0.07325 Eigenvalues --- 0.07736 0.07928 0.08198 0.08289 0.08351 Eigenvalues --- 0.08388 0.08423 0.08575 0.08786 0.08866 Eigenvalues --- 0.09101 0.09140 0.10360 0.11698 0.12196 Eigenvalues --- 0.12201 0.12752 0.15554 0.17761 0.18547 Eigenvalues --- 0.19324 0.20586 0.21745 0.24753 0.27140 Eigenvalues --- 0.27953 0.28181 0.28520 0.29217 0.30715 Eigenvalues --- 0.31096 0.31586 0.32163 0.32349 0.32551 Eigenvalues --- 0.32601 0.32638 0.32711 0.32798 0.32879 Eigenvalues --- 0.32885 0.32919 0.33010 0.33052 0.33111 Eigenvalues --- 0.33155 0.33222 0.34032 0.34192 0.36358 Eigenvalues --- 0.36931 0.39740 0.41474 0.65156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.77432399D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27859 -0.26426 -0.03489 0.01640 0.00416 Iteration 1 RMS(Cart)= 0.00029396 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90613 0.00003 0.00010 0.00005 0.00015 2.90628 R2 2.87934 -0.00001 0.00000 -0.00001 -0.00001 2.87933 R3 2.98550 0.00000 -0.00001 0.00001 0.00000 2.98549 R4 2.08319 -0.00001 -0.00003 -0.00001 -0.00004 2.08315 R5 2.78119 -0.00002 -0.00001 -0.00006 -0.00007 2.78111 R6 2.53831 -0.00001 0.00000 -0.00001 -0.00001 2.53829 R7 2.92269 0.00000 0.00000 0.00001 0.00001 2.92269 R8 2.09115 0.00000 0.00003 0.00000 0.00003 2.09118 R9 2.09627 0.00000 -0.00001 0.00001 0.00000 2.09627 R10 2.91021 0.00000 0.00000 -0.00001 -0.00001 2.91020 R11 2.09236 0.00000 0.00001 -0.00002 0.00000 2.09236 R12 2.08774 0.00000 0.00000 0.00001 0.00001 2.08775 R13 2.91404 -0.00001 0.00002 -0.00004 -0.00002 2.91403 R14 2.08930 0.00000 0.00000 0.00000 -0.00001 2.08930 R15 2.09169 0.00000 0.00001 0.00000 0.00000 2.09169 R16 2.08611 0.00000 0.00001 -0.00002 -0.00001 2.08610 R17 2.09354 0.00000 -0.00002 0.00001 0.00000 2.09353 R18 2.90707 -0.00001 -0.00005 -0.00002 -0.00007 2.90700 R19 2.88317 0.00001 0.00002 0.00002 0.00004 2.88321 R20 2.08595 -0.00001 -0.00001 -0.00001 -0.00002 2.08593 R21 2.78186 0.00001 0.00001 0.00002 0.00003 2.78188 R22 2.92105 -0.00001 0.00001 -0.00004 -0.00002 2.92103 R23 2.09410 0.00000 0.00001 -0.00001 0.00000 2.09410 R24 2.09510 0.00000 -0.00002 0.00000 -0.00002 2.09508 R25 2.90883 0.00000 0.00001 0.00000 0.00001 2.90884 R26 2.09076 0.00000 -0.00002 0.00001 -0.00001 2.09075 R27 2.08681 -0.00001 0.00002 -0.00003 -0.00001 2.08680 R28 2.91696 0.00001 0.00000 0.00003 0.00003 2.91699 R29 2.08821 -0.00001 0.00000 -0.00001 -0.00002 2.08819 R30 2.09342 0.00000 0.00001 0.00000 0.00000 2.09342 R31 2.09158 0.00000 0.00000 -0.00001 -0.00001 2.09158 R32 2.08992 0.00000 0.00000 -0.00001 0.00000 2.08991 A1 1.91838 0.00000 0.00000 -0.00003 -0.00004 1.91835 A2 1.49460 -0.00001 0.00000 -0.00002 -0.00002 1.49458 A3 2.00049 0.00000 -0.00004 0.00001 -0.00003 2.00046 A4 2.11822 0.00000 -0.00002 0.00000 -0.00002 2.11820 A5 1.93709 0.00000 0.00004 -0.00001 0.00003 1.93712 A6 1.95676 0.00000 0.00000 0.00005 0.00006 1.95682 A7 2.14012 -0.00001 -0.00007 -0.00004 -0.00011 2.14001 A8 1.64720 -0.00001 -0.00006 0.00000 -0.00006 1.64714 A9 2.47697 0.00002 0.00014 0.00005 0.00018 2.47715 A10 1.88378 0.00000 0.00005 0.00001 0.00007 1.88385 A11 1.95316 0.00000 -0.00001 -0.00001 -0.00003 1.95314 A12 1.92502 0.00000 0.00001 -0.00004 -0.00003 1.92499 A13 1.92482 0.00000 -0.00003 0.00002 -0.00001 1.92482 A14 1.92217 0.00000 -0.00001 0.00001 0.00000 1.92217 A15 1.85529 0.00000 -0.00002 0.00001 -0.00001 1.85528 A16 1.96961 0.00000 0.00002 0.00000 0.00002 1.96963 A17 1.90075 0.00000 -0.00001 0.00003 0.00002 1.90078 A18 1.91123 0.00000 -0.00002 -0.00001 -0.00002 1.91120 A19 1.90691 0.00000 0.00000 0.00000 0.00000 1.90691 A20 1.91407 0.00000 0.00001 -0.00003 -0.00002 1.91405 A21 1.85787 0.00000 -0.00001 0.00001 0.00000 1.85787 A22 1.96794 0.00000 0.00000 -0.00001 -0.00001 1.96793 A23 1.90875 0.00000 0.00002 0.00000 0.00001 1.90876 A24 1.90993 0.00000 0.00000 0.00000 0.00000 1.90993 A25 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91060 A26 1.90891 0.00000 0.00000 0.00000 0.00000 1.90891 A27 1.85424 0.00000 -0.00001 0.00002 0.00001 1.85425 A28 1.90206 0.00000 -0.00002 0.00000 -0.00002 1.90203 A29 1.93596 0.00000 0.00002 0.00000 0.00002 1.93598 A30 1.92610 0.00000 0.00001 -0.00001 0.00000 1.92609 A31 1.92620 0.00000 0.00000 0.00002 0.00002 1.92621 A32 1.91738 0.00000 0.00000 -0.00003 -0.00002 1.91736 A33 1.85597 0.00000 0.00000 0.00002 0.00001 1.85599 A34 1.49297 0.00000 0.00000 0.00002 0.00002 1.49299 A35 2.12024 0.00000 0.00003 -0.00002 0.00001 2.12025 A36 1.94508 0.00000 0.00000 -0.00001 -0.00001 1.94507 A37 1.96008 0.00000 -0.00001 0.00002 0.00001 1.96009 A38 1.98260 0.00000 0.00000 0.00001 0.00001 1.98261 A39 1.92758 0.00000 -0.00001 -0.00002 -0.00003 1.92755 A40 1.64838 0.00001 0.00005 0.00001 0.00006 1.64845 A41 2.46534 -0.00001 0.00000 0.00000 0.00001 2.46535 A42 2.15372 0.00000 -0.00002 -0.00002 -0.00004 2.15368 A43 1.89059 0.00001 -0.00002 0.00001 -0.00001 1.89059 A44 1.94151 0.00000 -0.00005 0.00004 -0.00001 1.94150 A45 1.92881 0.00000 0.00003 -0.00002 0.00001 1.92883 A46 1.92528 0.00000 0.00002 -0.00001 0.00001 1.92528 A47 1.92782 0.00000 0.00002 -0.00003 -0.00001 1.92781 A48 1.85015 0.00000 0.00000 0.00001 0.00001 1.85016 A49 1.94984 0.00000 -0.00001 -0.00003 -0.00003 1.94981 A50 1.91048 0.00000 0.00002 -0.00003 -0.00001 1.91047 A51 1.91564 0.00000 0.00001 0.00001 0.00001 1.91565 A52 1.90975 0.00000 0.00001 0.00000 0.00001 1.90976 A53 1.91796 0.00000 -0.00003 0.00005 0.00002 1.91798 A54 1.85788 0.00000 0.00000 0.00000 0.00000 1.85788 A55 1.97658 0.00000 0.00003 -0.00002 0.00001 1.97658 A56 1.91376 0.00000 0.00000 0.00000 0.00000 1.91376 A57 1.90109 0.00000 -0.00002 0.00001 -0.00002 1.90108 A58 1.90932 0.00000 -0.00001 0.00002 0.00002 1.90934 A59 1.90365 0.00000 -0.00001 0.00001 0.00000 1.90365 A60 1.85548 0.00000 0.00001 -0.00002 0.00000 1.85548 A61 1.95314 0.00000 -0.00002 0.00000 -0.00002 1.95312 A62 1.93097 0.00000 0.00001 0.00000 0.00001 1.93098 A63 1.91071 0.00000 0.00002 -0.00002 0.00000 1.91071 A64 1.90623 0.00000 -0.00001 0.00002 0.00001 1.90624 A65 1.91318 0.00000 0.00002 0.00001 0.00002 1.91320 A66 1.84656 0.00000 -0.00001 -0.00001 -0.00002 1.84654 D1 -0.85398 0.00000 -0.00007 -0.00009 -0.00016 -0.85414 D2 2.12185 0.00000 -0.00003 -0.00005 -0.00009 2.12176 D3 -2.98049 0.00000 -0.00005 -0.00007 -0.00012 -2.98061 D4 -0.00466 0.00000 -0.00001 -0.00004 -0.00005 -0.00471 D5 1.34176 0.00000 -0.00005 -0.00012 -0.00017 1.34159 D6 -1.96560 0.00000 -0.00001 -0.00009 -0.00010 -1.96570 D7 0.87695 0.00000 0.00011 0.00008 0.00019 0.87714 D8 3.00097 0.00000 0.00011 0.00010 0.00021 3.00118 D9 -1.22992 0.00000 0.00012 0.00011 0.00023 -1.22969 D10 2.57411 0.00000 0.00011 0.00003 0.00013 2.57424 D11 -1.58505 0.00000 0.00010 0.00005 0.00015 -1.58490 D12 0.46724 0.00000 0.00011 0.00006 0.00017 0.46741 D13 -1.35440 0.00000 0.00014 0.00010 0.00024 -1.35416 D14 0.76963 0.00000 0.00013 0.00012 0.00026 0.76988 D15 2.82192 0.00000 0.00014 0.00014 0.00028 2.82220 D16 0.00407 0.00000 0.00001 0.00003 0.00004 0.00412 D17 1.98489 0.00000 0.00000 0.00007 0.00007 1.98496 D18 -1.97901 0.00000 0.00001 0.00001 0.00002 -1.97899 D19 -1.92809 0.00000 0.00002 0.00009 0.00010 -1.92799 D20 0.05273 0.00000 0.00001 0.00012 0.00013 0.05286 D21 2.37201 0.00000 0.00002 0.00007 0.00008 2.37209 D22 2.00827 0.00000 -0.00003 0.00003 0.00001 2.00827 D23 -2.29410 0.00000 -0.00003 0.00007 0.00004 -2.29406 D24 0.02518 0.00000 -0.00003 0.00001 -0.00001 0.02517 D25 0.79399 0.00000 -0.00002 0.00005 0.00003 0.79402 D26 2.91502 0.00000 -0.00003 0.00008 0.00005 2.91507 D27 -1.30664 0.00000 -0.00005 0.00005 0.00000 -1.30663 D28 -2.07758 0.00000 -0.00004 0.00001 -0.00003 -2.07761 D29 0.04345 0.00000 -0.00004 0.00004 0.00000 0.04345 D30 2.10498 0.00000 -0.00006 0.00001 -0.00005 2.10493 D31 0.00479 0.00000 0.00001 0.00004 0.00005 0.00484 D32 -2.93178 0.00000 -0.00023 0.00008 -0.00015 -2.93193 D33 2.91910 0.00000 0.00001 0.00007 0.00008 2.91918 D34 -0.01747 0.00000 -0.00023 0.00010 -0.00012 -0.01759 D35 -0.82212 0.00000 0.00005 0.00000 0.00006 -0.82206 D36 1.29862 0.00000 0.00006 0.00002 0.00009 1.29871 D37 -2.95948 0.00000 0.00004 0.00004 0.00008 -2.95940 D38 -2.96063 0.00000 0.00005 0.00000 0.00005 -2.96058 D39 -0.83989 0.00000 0.00006 0.00002 0.00008 -0.83981 D40 1.18520 0.00000 0.00004 0.00004 0.00007 1.18527 D41 1.28030 0.00000 0.00009 -0.00003 0.00006 1.28036 D42 -2.88215 0.00000 0.00010 -0.00001 0.00009 -2.88206 D43 -0.85706 0.00000 0.00008 0.00001 0.00009 -0.85697 D44 1.00718 0.00000 -0.00006 -0.00003 -0.00009 1.00709 D45 3.13718 0.00000 -0.00006 -0.00005 -0.00010 3.13708 D46 -1.12150 0.00000 -0.00006 -0.00003 -0.00009 -1.12158 D47 -1.11007 0.00000 -0.00006 -0.00007 -0.00014 -1.11020 D48 1.01993 0.00000 -0.00006 -0.00009 -0.00015 1.01978 D49 3.04444 0.00000 -0.00006 -0.00007 -0.00013 3.04431 D50 -3.14024 0.00000 -0.00006 -0.00006 -0.00012 -3.14036 D51 -1.01024 0.00000 -0.00006 -0.00008 -0.00013 -1.01037 D52 1.01427 0.00000 -0.00006 -0.00006 -0.00012 1.01416 D53 -1.01919 0.00000 -0.00004 -0.00003 -0.00007 -1.01926 D54 3.13406 0.00000 -0.00005 -0.00004 -0.00009 3.13397 D55 1.09302 0.00000 -0.00004 -0.00006 -0.00010 1.09292 D56 3.13504 0.00000 -0.00005 -0.00002 -0.00007 3.13497 D57 1.00510 0.00000 -0.00006 -0.00003 -0.00009 1.00501 D58 -1.03594 0.00000 -0.00006 -0.00004 -0.00010 -1.03604 D59 1.11006 0.00000 -0.00004 -0.00003 -0.00007 1.10999 D60 -1.01988 0.00000 -0.00005 -0.00004 -0.00009 -1.01997 D61 -3.06092 0.00000 -0.00005 -0.00006 -0.00011 -3.06102 D62 -0.00466 0.00000 -0.00001 -0.00004 -0.00005 -0.00471 D63 2.98370 0.00000 0.00017 -0.00006 0.00011 2.98381 D64 -2.13899 0.00000 -0.00004 -0.00003 -0.00007 -2.13906 D65 0.84938 0.00000 0.00014 -0.00006 0.00009 0.84946 D66 1.94095 0.00000 -0.00001 -0.00004 -0.00005 1.94090 D67 -1.35387 0.00000 0.00017 -0.00006 0.00011 -1.35376 D68 -2.01372 0.00000 -0.00029 -0.00015 -0.00044 -2.01416 D69 0.11635 0.00000 -0.00031 -0.00013 -0.00044 0.11591 D70 2.14473 0.00000 -0.00031 -0.00014 -0.00045 2.14428 D71 -0.28966 0.00000 -0.00028 -0.00012 -0.00040 -0.29006 D72 1.84041 0.00000 -0.00030 -0.00010 -0.00040 1.84001 D73 -2.41439 0.00000 -0.00030 -0.00012 -0.00041 -2.41481 D74 1.94303 0.00000 -0.00030 -0.00010 -0.00040 1.94263 D75 -2.21009 0.00000 -0.00032 -0.00008 -0.00040 -2.21049 D76 -0.18171 0.00000 -0.00032 -0.00009 -0.00041 -0.18212 D77 2.55074 0.00000 0.00036 0.00018 0.00054 2.55128 D78 -1.61362 0.00000 0.00034 0.00019 0.00054 -1.61308 D79 0.43662 0.00000 0.00033 0.00022 0.00055 0.43718 D80 -0.34526 0.00000 0.00007 0.00022 0.00029 -0.34497 D81 1.77357 0.00000 0.00005 0.00024 0.00029 1.77386 D82 -2.45938 0.00000 0.00004 0.00026 0.00030 -2.45908 D83 -0.61565 0.00000 -0.00011 -0.00022 -0.00033 -0.61598 D84 1.50241 0.00000 -0.00009 -0.00025 -0.00034 1.50207 D85 -2.74765 0.00000 -0.00007 -0.00026 -0.00034 -2.74799 D86 -2.74446 0.00000 -0.00005 -0.00027 -0.00031 -2.74477 D87 -0.62640 0.00000 -0.00002 -0.00030 -0.00033 -0.62673 D88 1.40672 0.00000 -0.00001 -0.00031 -0.00032 1.40640 D89 1.49908 0.00000 -0.00007 -0.00025 -0.00032 1.49876 D90 -2.66605 0.00000 -0.00005 -0.00028 -0.00033 -2.66638 D91 -0.63293 0.00000 -0.00004 -0.00029 -0.00033 -0.63326 D92 1.14241 0.00000 -0.00004 0.00006 0.00002 1.14243 D93 -3.00285 0.00000 -0.00003 0.00007 0.00005 -3.00281 D94 -0.97903 0.00000 -0.00002 0.00006 0.00003 -0.97900 D95 -0.97607 0.00000 -0.00006 0.00011 0.00005 -0.97602 D96 1.16185 0.00000 -0.00005 0.00012 0.00007 1.16192 D97 -3.09752 0.00000 -0.00005 0.00011 0.00006 -3.09746 D98 -3.01011 0.00000 -0.00005 0.00008 0.00003 -3.01008 D99 -0.87219 0.00000 -0.00004 0.00009 0.00005 -0.87213 D100 1.15163 0.00000 -0.00004 0.00008 0.00004 1.15167 D101 -0.61010 0.00000 0.00024 0.00011 0.00035 -0.60974 D102 -2.75427 0.00000 0.00025 0.00010 0.00035 -2.75392 D103 1.51322 0.00000 0.00026 0.00009 0.00035 1.51357 D104 -2.75048 0.00000 0.00022 0.00011 0.00034 -2.75014 D105 1.38853 0.00000 0.00024 0.00010 0.00034 1.38887 D106 -0.62717 0.00000 0.00024 0.00009 0.00034 -0.62683 D107 1.50991 0.00000 0.00022 0.00011 0.00033 1.51025 D108 -0.63426 0.00000 0.00023 0.00010 0.00033 -0.63393 D109 -2.64996 0.00000 0.00024 0.00009 0.00033 -2.64963 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.282249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5237 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5799 -DE/DX = 0.0 ! ! R4 R(1,29) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4717 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3432 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1066 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1093 -DE/DX = 0.0 ! ! R10 R(4,5) 1.54 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1072 -DE/DX = 0.0 ! ! R12 R(4,22) 1.1048 -DE/DX = 0.0 ! ! R13 R(5,6) 1.542 -DE/DX = 0.0 ! ! R14 R(5,15) 1.1056 -DE/DX = 0.0 ! ! R15 R(5,23) 1.1069 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1039 -DE/DX = 0.0 ! ! R17 R(6,24) 1.1079 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5384 -DE/DX = 0.0 ! ! R19 R(7,12) 1.5257 -DE/DX = 0.0 ! ! R20 R(7,30) 1.1038 -DE/DX = 0.0 ! ! R21 R(8,9) 1.4721 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5458 -DE/DX = 0.0 ! ! R23 R(9,17) 1.1082 -DE/DX = 0.0 ! ! R24 R(9,28) 1.1087 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5393 -DE/DX = 0.0 ! ! R26 R(10,18) 1.1064 -DE/DX = 0.0 ! ! R27 R(10,27) 1.1043 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5436 -DE/DX = 0.0 ! ! R29 R(11,19) 1.105 -DE/DX = 0.0 ! ! R30 R(11,26) 1.1078 -DE/DX = 0.0 ! ! R31 R(12,20) 1.1068 -DE/DX = 0.0 ! ! R32 R(12,25) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.9153 -DE/DX = 0.0 ! ! A2 A(2,1,7) 85.6346 -DE/DX = 0.0 ! ! A3 A(2,1,29) 114.6195 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.3651 -DE/DX = 0.0 ! ! A5 A(6,1,29) 110.987 -DE/DX = 0.0 ! ! A6 A(7,1,29) 112.114 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6201 -DE/DX = 0.0 ! ! A8 A(1,2,8) 94.3777 -DE/DX = 0.0 ! ! A9 A(3,2,8) 141.9197 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.9326 -DE/DX = 0.0 ! ! A11 A(2,3,13) 111.908 -DE/DX = 0.0 ! ! A12 A(2,3,21) 110.2953 -DE/DX = 0.0 ! ! A13 A(4,3,13) 110.2842 -DE/DX = 0.0 ! ! A14 A(4,3,21) 110.1322 -DE/DX = 0.0 ! ! A15 A(13,3,21) 106.3004 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8501 -DE/DX = 0.0 ! ! A17 A(3,4,14) 108.9051 -DE/DX = 0.0 ! ! A18 A(3,4,22) 109.5053 -DE/DX = 0.0 ! ! A19 A(5,4,14) 109.2582 -DE/DX = 0.0 ! ! A20 A(5,4,22) 109.6681 -DE/DX = 0.0 ! ! A21 A(14,4,22) 106.4481 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.7546 -DE/DX = 0.0 ! ! A23 A(4,5,15) 109.3632 -DE/DX = 0.0 ! ! A24 A(4,5,23) 109.4311 -DE/DX = 0.0 ! ! A25 A(6,5,15) 109.4697 -DE/DX = 0.0 ! ! A26 A(6,5,23) 109.3724 -DE/DX = 0.0 ! ! A27 A(15,5,23) 106.24 -DE/DX = 0.0 ! ! A28 A(1,6,5) 108.9798 -DE/DX = 0.0 ! ! A29 A(1,6,16) 110.9223 -DE/DX = 0.0 ! ! A30 A(1,6,24) 110.3573 -DE/DX = 0.0 ! ! A31 A(5,6,16) 110.363 -DE/DX = 0.0 ! ! A32 A(5,6,24) 109.8579 -DE/DX = 0.0 ! ! A33 A(16,6,24) 106.3394 -DE/DX = 0.0 ! ! A34 A(1,7,8) 85.5411 -DE/DX = 0.0 ! ! A35 A(1,7,12) 121.4811 -DE/DX = 0.0 ! ! A36 A(1,7,30) 111.4447 -DE/DX = 0.0 ! ! A37 A(8,7,12) 112.3044 -DE/DX = 0.0 ! ! A38 A(8,7,30) 113.5945 -DE/DX = 0.0 ! ! A39 A(12,7,30) 110.4422 -DE/DX = 0.0 ! ! A40 A(2,8,7) 94.4454 -DE/DX = 0.0 ! ! A41 A(2,8,9) 141.2538 -DE/DX = 0.0 ! ! A42 A(7,8,9) 123.3992 -DE/DX = 0.0 ! ! A43 A(8,9,10) 108.3229 -DE/DX = 0.0 ! ! A44 A(8,9,17) 111.2406 -DE/DX = 0.0 ! ! A45 A(8,9,28) 110.5129 -DE/DX = 0.0 ! ! A46 A(10,9,17) 110.3103 -DE/DX = 0.0 ! ! A47 A(10,9,28) 110.456 -DE/DX = 0.0 ! ! A48 A(17,9,28) 106.006 -DE/DX = 0.0 ! ! A49 A(9,10,11) 111.7178 -DE/DX = 0.0 ! ! A50 A(9,10,18) 109.4625 -DE/DX = 0.0 ! ! A51 A(9,10,27) 109.7579 -DE/DX = 0.0 ! ! A52 A(11,10,18) 109.4205 -DE/DX = 0.0 ! ! A53 A(11,10,27) 109.8912 -DE/DX = 0.0 ! ! A54 A(18,10,27) 106.4487 -DE/DX = 0.0 ! ! A55 A(10,11,12) 113.2496 -DE/DX = 0.0 ! ! A56 A(10,11,19) 109.6502 -DE/DX = 0.0 ! ! A57 A(10,11,26) 108.9245 -DE/DX = 0.0 ! ! A58 A(12,11,19) 109.3962 -DE/DX = 0.0 ! ! A59 A(12,11,26) 109.071 -DE/DX = 0.0 ! ! A60 A(19,11,26) 106.3111 -DE/DX = 0.0 ! ! A61 A(7,12,11) 111.9067 -DE/DX = 0.0 ! ! A62 A(7,12,20) 110.6363 -DE/DX = 0.0 ! ! A63 A(7,12,25) 109.4759 -DE/DX = 0.0 ! ! A64 A(11,12,20) 109.2189 -DE/DX = 0.0 ! ! A65 A(11,12,25) 109.6172 -DE/DX = 0.0 ! ! A66 A(20,12,25) 105.7999 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -48.9297 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 121.5728 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.7697 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2672 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 76.877 -DE/DX = 0.0 ! ! D6 D(29,1,2,8) -112.6205 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 50.2454 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 171.9429 -DE/DX = 0.0 ! ! D9 D(2,1,6,24) -70.4694 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 147.4856 -DE/DX = 0.0 ! ! D11 D(7,1,6,16) -90.8169 -DE/DX = 0.0 ! ! D12 D(7,1,6,24) 26.7708 -DE/DX = 0.0 ! ! D13 D(29,1,6,5) -77.6013 -DE/DX = 0.0 ! ! D14 D(29,1,6,16) 44.0963 -DE/DX = 0.0 ! ! D15 D(29,1,6,24) 161.6839 -DE/DX = 0.0 ! ! D16 D(2,1,7,8) 0.2333 -DE/DX = 0.0 ! ! D17 D(2,1,7,12) 113.7259 -DE/DX = 0.0 ! ! D18 D(2,1,7,30) -113.3891 -DE/DX = 0.0 ! ! D19 D(6,1,7,8) -110.4715 -DE/DX = 0.0 ! ! D20 D(6,1,7,12) 3.021 -DE/DX = 0.0 ! ! D21 D(6,1,7,30) 135.9061 -DE/DX = 0.0 ! ! D22 D(29,1,7,8) 115.0653 -DE/DX = 0.0 ! ! D23 D(29,1,7,12) -131.4422 -DE/DX = 0.0 ! ! D24 D(29,1,7,30) 1.4429 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 45.4923 -DE/DX = 0.0 ! ! D26 D(1,2,3,13) 167.0185 -DE/DX = 0.0 ! ! D27 D(1,2,3,21) -74.8648 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -119.0366 -DE/DX = 0.0 ! ! D29 D(8,2,3,13) 2.4895 -DE/DX = 0.0 ! ! D30 D(8,2,3,21) 120.6063 -DE/DX = 0.0 ! ! D31 D(1,2,8,7) 0.2744 -DE/DX = 0.0 ! ! D32 D(1,2,8,9) -167.9784 -DE/DX = 0.0 ! ! D33 D(3,2,8,7) 167.252 -DE/DX = 0.0 ! ! D34 D(3,2,8,9) -1.0008 -DE/DX = 0.0 ! ! D35 D(2,3,4,5) -47.1038 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) 74.4055 -DE/DX = 0.0 ! ! D37 D(2,3,4,22) -169.5655 -DE/DX = 0.0 ! ! D38 D(13,3,4,5) -169.6315 -DE/DX = 0.0 ! ! D39 D(13,3,4,14) -48.1222 -DE/DX = 0.0 ! ! D40 D(13,3,4,22) 67.9069 -DE/DX = 0.0 ! ! D41 D(21,3,4,5) 73.3556 -DE/DX = 0.0 ! ! D42 D(21,3,4,14) -165.1351 -DE/DX = 0.0 ! ! D43 D(21,3,4,22) -49.106 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 57.7071 -DE/DX = 0.0 ! ! D45 D(3,4,5,15) 179.7472 -DE/DX = 0.0 ! ! D46 D(3,4,5,23) -64.2569 -DE/DX = 0.0 ! ! D47 D(14,4,5,6) -63.6022 -DE/DX = 0.0 ! ! D48 D(14,4,5,15) 58.4379 -DE/DX = 0.0 ! ! D49 D(14,4,5,23) 174.4338 -DE/DX = 0.0 ! ! D50 D(22,4,5,6) -179.9225 -DE/DX = 0.0 ! ! D51 D(22,4,5,15) -57.8824 -DE/DX = 0.0 ! ! D52 D(22,4,5,23) 58.1135 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -58.3954 -DE/DX = 0.0 ! ! D54 D(4,5,6,16) 179.5681 -DE/DX = 0.0 ! ! D55 D(4,5,6,24) 62.6253 -DE/DX = 0.0 ! ! D56 D(15,5,6,1) 179.6246 -DE/DX = 0.0 ! ! D57 D(15,5,6,16) 57.5881 -DE/DX = 0.0 ! ! D58 D(15,5,6,24) -59.3547 -DE/DX = 0.0 ! ! D59 D(23,5,6,1) 63.6018 -DE/DX = 0.0 ! ! D60 D(23,5,6,16) -58.4347 -DE/DX = 0.0 ! ! D61 D(23,5,6,24) -175.3776 -DE/DX = 0.0 ! ! D62 D(1,7,8,2) -0.2672 -DE/DX = 0.0 ! ! D63 D(1,7,8,9) 170.9535 -DE/DX = 0.0 ! ! D64 D(12,7,8,2) -122.555 -DE/DX = 0.0 ! ! D65 D(12,7,8,9) 48.6656 -DE/DX = 0.0 ! ! D66 D(30,7,8,2) 111.2085 -DE/DX = 0.0 ! ! D67 D(30,7,8,9) -77.5708 -DE/DX = 0.0 ! ! D68 D(1,7,12,11) -115.3776 -DE/DX = 0.0 ! ! D69 D(1,7,12,20) 6.6662 -DE/DX = 0.0 ! ! D70 D(1,7,12,25) 122.8842 -DE/DX = 0.0 ! ! D71 D(8,7,12,11) -16.5963 -DE/DX = 0.0 ! ! D72 D(8,7,12,20) 105.4475 -DE/DX = 0.0 ! ! D73 D(8,7,12,25) -138.3345 -DE/DX = 0.0 ! ! D74 D(30,7,12,11) 111.3272 -DE/DX = 0.0 ! ! D75 D(30,7,12,20) -126.629 -DE/DX = 0.0 ! ! D76 D(30,7,12,25) -10.411 -DE/DX = 0.0 ! ! D77 D(2,8,9,10) 146.1465 -DE/DX = 0.0 ! ! D78 D(2,8,9,17) -92.4535 -DE/DX = 0.0 ! ! D79 D(2,8,9,28) 25.0166 -DE/DX = 0.0 ! ! D80 D(7,8,9,10) -19.782 -DE/DX = 0.0 ! ! D81 D(7,8,9,17) 101.618 -DE/DX = 0.0 ! ! D82 D(7,8,9,28) -140.9118 -DE/DX = 0.0 ! ! D83 D(8,9,10,11) -35.2741 -DE/DX = 0.0 ! ! D84 D(8,9,10,18) 86.0816 -DE/DX = 0.0 ! ! D85 D(8,9,10,27) -157.4289 -DE/DX = 0.0 ! ! D86 D(17,9,10,11) -157.2459 -DE/DX = 0.0 ! ! D87 D(17,9,10,18) -35.8902 -DE/DX = 0.0 ! ! D88 D(17,9,10,27) 80.5993 -DE/DX = 0.0 ! ! D89 D(28,9,10,11) 85.8908 -DE/DX = 0.0 ! ! D90 D(28,9,10,18) -152.7535 -DE/DX = 0.0 ! ! D91 D(28,9,10,27) -36.2639 -DE/DX = 0.0 ! ! D92 D(9,10,11,12) 65.4552 -DE/DX = 0.0 ! ! D93 D(9,10,11,19) -172.0508 -DE/DX = 0.0 ! ! D94 D(9,10,11,26) -56.0946 -DE/DX = 0.0 ! ! D95 D(18,10,11,12) -55.9248 -DE/DX = 0.0 ! ! D96 D(18,10,11,19) 66.5691 -DE/DX = 0.0 ! ! D97 D(18,10,11,26) -177.4746 -DE/DX = 0.0 ! ! D98 D(27,10,11,12) -172.4665 -DE/DX = 0.0 ! ! D99 D(27,10,11,19) -49.9726 -DE/DX = 0.0 ! ! D100 D(27,10,11,26) 65.9837 -DE/DX = 0.0 ! ! D101 D(10,11,12,7) -34.9559 -DE/DX = 0.0 ! ! D102 D(10,11,12,20) -157.8079 -DE/DX = 0.0 ! ! D103 D(10,11,12,25) 86.7011 -DE/DX = 0.0 ! ! D104 D(19,11,12,7) -157.5909 -DE/DX = 0.0 ! ! D105 D(19,11,12,20) 79.5571 -DE/DX = 0.0 ! ! D106 D(19,11,12,25) -35.9339 -DE/DX = 0.0 ! ! D107 D(26,11,12,7) 86.5116 -DE/DX = 0.0 ! ! D108 D(26,11,12,20) -36.3404 -DE/DX = 0.0 ! ! D109 D(26,11,12,25) -151.8314 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845339 1.450050 0.233639 2 6 0 -0.010578 2.084849 -0.875164 3 6 0 0.577393 2.727804 -2.061300 4 6 0 1.690966 1.800970 -2.602560 5 6 0 2.635839 1.293026 -1.497632 6 6 0 1.893192 0.530802 -0.381659 7 6 0 -0.518284 0.883003 0.794831 8 6 0 -1.169375 1.597735 -0.401736 9 6 0 -2.581040 1.421982 -0.780392 10 6 0 -3.093755 0.107900 -0.148202 11 6 0 -1.998882 -0.973574 -0.115526 12 6 0 -0.814266 -0.613677 0.806336 13 1 0 -0.179389 2.917057 -2.846157 14 1 0 1.222330 0.934973 -3.108910 15 1 0 3.403313 0.635138 -1.945452 16 1 0 2.606776 0.178659 0.383476 17 1 0 -3.197316 2.278156 -0.441024 18 1 0 -3.445111 0.306913 0.881858 19 1 0 -2.436280 -1.935530 0.207610 20 1 0 0.077839 -1.190140 0.495072 21 1 0 1.001180 3.717069 -1.792406 22 1 0 2.274028 2.336117 -3.373409 23 1 0 3.181207 2.149538 -1.057032 24 1 0 1.412752 -0.375413 -0.800331 25 1 0 -1.036516 -0.937661 1.840132 26 1 0 -1.621127 -1.133602 -1.144550 27 1 0 -3.969188 -0.260628 -0.711468 28 1 0 -2.686033 1.388005 -1.883566 29 1 0 1.310415 2.171948 0.924871 30 1 0 -0.771901 1.333660 1.770043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537858 0.000000 3 C 2.640303 1.471741 0.000000 4 C 2.980312 2.441258 1.546618 0.000000 5 C 2.495566 2.831602 2.571674 1.540018 0.000000 6 C 1.523681 2.506581 3.062570 2.566441 1.542046 7 C 1.579856 2.119217 3.572294 4.155203 3.920714 8 C 2.117684 1.343215 2.661280 3.614759 3.971585 9 C 3.573390 2.656247 3.649876 4.659825 5.267531 10 C 4.178951 3.734004 4.899099 5.637723 6.004476 11 C 3.753060 3.726172 4.911561 5.243893 5.341192 12 C 2.709473 3.279543 4.617960 4.871066 4.565853 13 H 3.561927 2.146132 1.106588 2.191625 3.518736 14 H 3.402949 2.798553 2.174321 1.107231 2.173114 15 H 3.457709 3.860289 3.518309 2.173267 1.105611 16 H 2.177509 3.473942 4.073508 3.519519 2.186602 17 H 4.181386 3.221979 4.132301 5.366121 6.009376 18 H 4.487194 4.247847 5.541068 6.383782 6.603964 19 H 4.715067 4.818702 5.998072 6.236398 6.249626 20 H 2.761885 3.551186 4.704772 4.598287 4.084158 21 H 3.044425 2.128175 1.109299 2.191709 2.938534 22 H 3.979581 3.394671 2.180279 1.104786 2.176576 23 H 2.758876 3.197616 2.850051 2.175080 1.106873 24 H 2.173331 2.843301 3.452220 2.839379 2.183084 25 H 3.438511 4.190578 5.591199 5.888698 5.440847 26 H 3.828592 3.608998 4.537001 4.659127 4.912733 27 H 5.196086 4.604200 5.605727 6.313775 6.830686 28 H 4.117887 2.942878 3.532224 4.454842 5.336693 29 H 1.102377 2.234443 3.124662 3.567242 2.897891 30 H 2.233729 2.853247 4.294581 5.040213 4.721445 6 7 8 9 10 6 C 0.000000 7 C 2.706176 0.000000 8 C 3.243157 1.538354 0.000000 9 C 4.579513 2.650809 1.472096 0.000000 10 C 5.010288 2.850114 2.446860 1.545753 0.000000 11 C 4.181174 2.543187 2.716915 2.553359 1.539285 12 C 3.170410 1.525710 2.544776 3.127796 2.574468 13 H 4.007936 4.184378 2.948878 3.502937 4.864551 14 H 2.837482 4.274533 3.672642 4.486067 5.298908 15 H 2.176419 4.790565 4.921294 6.147274 6.761655 16 H 1.103920 3.229754 4.109702 5.460208 5.725709 17 H 5.382383 3.263587 2.139407 1.108151 2.192368 18 H 5.490362 2.984254 2.914242 2.180155 1.106382 19 H 5.017406 3.459432 3.802672 3.502855 2.175887 20 H 2.650624 2.177875 3.183089 3.939496 3.486792 21 H 3.596969 4.127287 3.337192 4.373088 5.700702 22 H 3.514934 5.223291 4.607936 5.579522 6.646804 23 H 2.176101 4.326631 4.434125 5.814581 6.661036 24 H 1.107851 2.803044 3.274076 4.379658 4.579025 25 H 3.959284 2.162414 3.387012 3.849755 3.046129 26 H 3.962661 3.007351 2.866366 2.754098 2.168565 27 H 5.924747 3.935170 3.374670 2.182403 1.104294 28 H 4.894878 3.482524 2.130741 1.108680 2.194628 29 H 2.177156 2.241078 2.870360 4.314371 4.980813 30 H 3.518114 1.103835 2.223589 3.128179 3.251640 11 12 13 14 15 11 C 0.000000 12 C 1.543590 0.000000 13 H 5.089588 5.119557 0.000000 14 H 4.793652 4.677092 2.441826 0.000000 15 H 5.926238 5.188435 4.342140 2.490025 0.000000 16 H 4.773754 3.536967 5.068734 3.832161 2.503348 17 H 3.480796 3.949371 3.911617 5.334325 6.966428 18 H 2.173936 2.788285 5.601419 6.172981 7.416355 19 H 1.105031 2.176396 6.161709 5.711788 6.733859 20 H 2.175431 1.106818 5.300854 4.337586 4.510718 21 H 5.815018 5.366999 1.773176 3.085797 3.910494 22 H 6.310754 5.975711 2.575799 1.771788 2.491521 23 H 6.121567 5.203010 3.883768 3.085866 1.769754 24 H 3.530723 2.756404 4.190546 2.661373 2.508953 25 H 2.179917 1.105935 6.128199 5.753447 6.042882 26 H 1.107790 2.174236 4.624058 4.027773 5.386546 27 H 2.178426 3.518792 5.386758 5.842007 7.528538 28 H 3.029058 3.840028 3.089960 4.120924 6.136023 29 H 4.682754 3.505429 4.122542 4.220101 3.870499 30 H 3.222450 2.173166 4.916047 5.285839 5.632517 16 17 18 19 20 16 H 0.000000 17 H 6.226971 0.000000 18 H 6.073727 2.386885 0.000000 19 H 5.471119 4.330710 2.549686 0.000000 20 H 2.877775 4.861275 3.847329 2.637999 0.000000 21 H 4.453397 4.639405 6.208894 6.911445 5.492342 22 H 4.345058 6.207886 7.411715 7.297786 5.676521 23 H 2.507868 6.409490 7.145813 7.059977 4.815950 24 H 1.770335 5.331347 5.185958 4.273753 2.030726 25 H 4.079410 4.496021 2.875514 2.370699 1.764856 26 H 4.683167 3.823534 3.083558 1.770848 2.361788 27 H 6.680956 2.667274 1.770720 2.449450 4.324136 28 H 5.883521 1.770510 3.064723 3.934625 4.465841 29 H 2.438619 4.711326 5.108350 5.605673 3.606606 30 H 3.830411 3.415191 2.998189 3.987351 2.952486 21 22 23 24 25 21 H 0.000000 22 H 2.454941 0.000000 23 H 2.783962 2.494672 0.000000 24 H 4.231077 3.836003 3.093332 0.000000 25 H 6.246122 6.989873 5.976081 3.645145 0.000000 26 H 5.552047 5.672653 5.817996 3.146071 3.047703 27 H 6.457171 7.266826 7.553573 5.383897 3.945833 28 H 4.362155 5.265051 5.973910 4.591632 4.689942 29 H 3.141118 4.408028 2.725491 3.078286 4.001931 30 H 4.638480 6.061163 4.927988 3.781595 2.287757 26 27 28 29 30 26 H 0.000000 27 H 2.542250 0.000000 28 H 2.835255 2.395473 0.000000 29 H 4.878843 6.038977 4.947068 0.000000 30 H 3.911959 4.349977 4.125011 2.398558 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 -0.778742 -0.698082 -0.964431 2 6 0 -0.642286 0.777596 -0.553625 3 6 0 -1.791989 1.592612 -0.129417 4 6 0 -2.628102 0.754881 0.866148 5 6 0 -2.887387 -0.679839 0.370159 6 6 0 -1.586198 -1.455693 0.082300 7 6 0 0.800948 -0.720358 -0.958954 8 6 0 0.700732 0.757264 -0.542873 9 6 0 1.857650 1.556894 -0.107902 10 6 0 2.981369 0.588868 0.327452 11 6 0 2.415932 -0.672298 1.005051 12 6 0 1.582515 -1.554702 0.051400 13 1 0 -1.473715 2.542301 0.341039 14 1 0 -2.096512 0.715312 1.836615 15 1 0 -3.483143 -1.226366 1.124320 16 1 0 -1.817186 -2.478645 -0.262450 17 1 0 2.215038 2.220703 -0.920079 18 1 0 3.578088 0.295266 -0.556746 19 1 0 3.243713 -1.269577 1.428288 20 1 0 0.897777 -2.188627 0.646646 21 1 0 -2.410413 1.871813 -1.006995 22 1 0 -3.590871 1.261923 1.057294 23 1 0 -3.505433 -0.646166 -0.547475 24 1 0 -0.999707 -1.566337 1.015638 25 1 0 2.249922 -2.254147 -0.485665 26 1 0 1.783060 -0.366937 1.861455 27 1 0 3.674156 1.105993 1.014540 28 1 0 1.575082 2.224754 0.730722 29 1 0 -1.192524 -0.857445 -1.973699 30 1 0 1.206016 -0.866676 -1.975302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7524308 0.7061978 0.5973672 ********************************************************************** 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 -- -1.11722 -1.05450 -1.00497 -0.96517 -0.93218 Alpha occ. eigenvalues -- -0.85948 -0.81637 -0.79893 -0.73465 -0.70513 Alpha occ. eigenvalues -- -0.68607 -0.60583 -0.60094 -0.59032 -0.55999 Alpha occ. eigenvalues -- -0.54442 -0.52411 -0.51727 -0.51039 -0.50764 Alpha occ. eigenvalues -- -0.47471 -0.46769 -0.46107 -0.45164 -0.44015 Alpha occ. eigenvalues -- -0.43522 -0.42684 -0.41807 -0.40634 -0.40129 Alpha occ. eigenvalues -- -0.38815 -0.37096 -0.32124 Alpha virt. eigenvalues -- 0.05847 0.13371 0.13698 0.15129 0.15693 Alpha virt. eigenvalues -- 0.15946 0.16255 0.16577 0.16975 0.17740 Alpha virt. eigenvalues -- 0.17992 0.18439 0.19276 0.19916 0.21049 Alpha virt. eigenvalues -- 0.21233 0.21428 0.21757 0.22348 0.22536 Alpha virt. eigenvalues -- 0.22612 0.22950 0.23135 0.23414 0.23843 Alpha virt. eigenvalues -- 0.23910 0.24151 0.24199 0.24294 0.24405 Alpha virt. eigenvalues -- 0.24576 0.25181 0.25380 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11722 -1.05450 -1.00497 -0.96517 -0.93218 1 1 C 1S 0.37606 -0.13416 -0.21038 0.13016 -0.11831 2 1PX 0.07438 0.08945 -0.12016 -0.03619 0.07923 3 1PY 0.07862 -0.01073 -0.06649 -0.13129 0.06648 4 1PZ 0.05735 -0.04327 0.02688 0.03995 -0.03629 5 2 C 1S 0.37915 -0.13746 -0.16584 -0.26708 0.10478 6 1PX 0.08674 0.12632 -0.15193 -0.02761 -0.09653 7 1PY -0.10636 0.00091 0.10659 -0.11309 0.08372 8 1PZ -0.00726 -0.02298 0.06579 -0.03054 0.03115 9 3 C 1S 0.16158 -0.26652 0.19854 -0.31366 0.34117 10 1PX 0.03743 0.02074 -0.07475 -0.04701 -0.00699 11 1PY -0.06330 0.06845 -0.02223 0.00327 0.00556 12 1PZ -0.00270 -0.02517 0.05788 0.00059 0.01758 13 4 C 1S 0.13932 -0.31180 0.33476 -0.10571 0.15812 14 1PX 0.03085 -0.02693 -0.00247 -0.04577 0.04681 15 1PY -0.02205 0.03322 -0.02808 -0.10056 0.12803 16 1PZ -0.03423 0.05395 -0.03132 0.02990 -0.03070 17 5 C 1S 0.15352 -0.30429 0.29370 0.17869 -0.21780 18 1PX 0.05276 -0.05244 0.00948 0.04473 -0.04595 19 1PY 0.01352 -0.04222 0.05528 -0.08695 0.11151 20 1PZ -0.01179 0.00087 0.02504 -0.01679 0.02518 21 6 C 1S 0.21788 -0.23231 0.09576 0.31898 -0.32477 22 1PX 0.03386 0.04828 -0.09429 -0.00712 0.04992 23 1PY 0.06472 -0.06278 0.01502 -0.00936 -0.00150 24 1PZ -0.03166 0.00449 0.05060 -0.00920 0.01106 25 7 C 1S 0.37156 0.13782 -0.21057 0.12732 0.11100 26 1PX -0.07597 0.08401 0.11675 0.02930 0.07198 27 1PY 0.08044 0.01090 -0.06753 -0.13513 -0.07398 28 1PZ 0.05437 0.04414 0.03036 0.04146 0.04295 29 8 C 1S 0.37787 0.14664 -0.16047 -0.26826 -0.10309 30 1PX -0.09073 0.12478 0.15932 0.02418 -0.09845 31 1PY -0.10217 -0.00469 0.10254 -0.11402 -0.07666 32 1PZ -0.00975 0.02222 0.06724 -0.02653 -0.02163 33 9 C 1S 0.15962 0.27119 0.20732 -0.31275 -0.33239 34 1PX -0.03630 0.02567 0.08271 0.04286 -0.01850 35 1PY -0.06273 -0.07320 -0.02926 0.00338 -0.00208 36 1PZ -0.00785 0.01106 0.04039 0.01429 0.00438 37 10 C 1S 0.13777 0.31740 0.33724 -0.09258 -0.14908 38 1PX -0.04843 -0.06555 -0.03310 0.03412 0.02954 39 1PY -0.01728 -0.02195 -0.01726 -0.10138 -0.12636 40 1PZ -0.00616 0.00053 0.01968 0.03645 0.04436 41 11 C 1S 0.15628 0.29732 0.29025 0.18365 0.21056 42 1PX -0.03075 -0.00788 0.02845 -0.03992 -0.04665 43 1PY 0.01073 0.03740 0.04871 -0.09084 -0.11146 44 1PZ -0.04415 -0.05797 -0.02625 -0.02294 -0.02077 45 12 C 1S 0.20881 0.22678 0.09367 0.32887 0.33596 46 1PX -0.03574 0.03531 0.07894 -0.00489 0.02934 47 1PY 0.06533 0.06437 0.01538 -0.00643 0.00313 48 1PZ -0.02191 0.01330 0.06793 0.01046 0.01874 49 13 H 1S 0.05660 -0.09473 0.08241 -0.14950 0.15769 50 14 H 1S 0.06031 -0.12744 0.13875 -0.04325 0.06541 51 15 H 1S 0.05221 -0.11699 0.12752 0.08566 -0.10622 52 16 H 1S 0.07575 -0.08501 0.03920 0.15275 -0.15468 53 17 H 1S 0.05537 0.10246 0.08338 -0.13892 -0.15494 54 18 H 1S 0.05849 0.13281 0.13899 -0.03236 -0.05810 55 19 H 1S 0.05233 0.11485 0.12625 0.08956 0.10556 56 20 H 1S 0.09134 0.07443 0.03366 0.16520 0.13937 57 21 H 1S 0.06073 -0.10942 0.08476 -0.12754 0.14782 58 22 H 1S 0.04578 -0.12132 0.14596 -0.04923 0.07858 59 23 H 1S 0.06423 -0.12825 0.12189 0.07357 -0.09358 60 24 H 1S 0.10128 -0.08517 0.04162 0.14601 -0.11922 61 25 H 1S 0.07371 0.09287 0.04559 0.14785 0.15697 62 26 H 1S 0.06941 0.12261 0.12098 0.07148 0.08264 63 27 H 1S 0.04548 0.12248 0.14692 -0.04440 -0.07459 64 28 H 1S 0.06029 0.10220 0.09013 -0.14189 -0.14409 65 29 H 1S 0.13004 -0.05878 -0.07661 0.05904 -0.05787 66 30 H 1S 0.12920 0.05853 -0.07966 0.05487 0.04928 6 7 8 9 10 O O O O O Eigenvalues -- -0.85948 -0.81637 -0.79893 -0.73465 -0.70513 1 1 C 1S -0.23116 -0.02908 -0.24908 0.20136 0.30816 2 1PX 0.12745 -0.09592 -0.05432 -0.04739 -0.09959 3 1PY -0.01106 -0.13549 0.10542 -0.06833 0.08029 4 1PZ -0.03275 0.07441 0.08250 0.02725 -0.18675 5 2 C 1S -0.19587 -0.03952 0.24318 -0.10736 0.06277 6 1PX 0.14291 -0.13204 0.16271 0.06865 -0.16878 7 1PY 0.00782 0.13635 0.10461 -0.13170 -0.09318 8 1PZ 0.00445 0.06408 0.04113 0.00847 -0.09895 9 3 C 1S -0.17926 0.25771 -0.06901 -0.17180 -0.03602 10 1PX -0.09909 0.04303 0.14165 -0.10791 0.00889 11 1PY -0.00096 0.07414 -0.01427 -0.06132 -0.08578 12 1PZ 0.08951 -0.04059 -0.06221 0.16737 -0.12225 13 4 C 1S 0.26988 -0.18404 -0.17011 0.31927 -0.08473 14 1PX -0.09882 0.10067 -0.00250 -0.01131 -0.06144 15 1PY -0.07613 0.10744 -0.11080 0.10202 -0.10607 16 1PZ 0.06366 -0.06045 -0.01377 0.15382 -0.11119 17 5 C 1S 0.22587 -0.18138 0.19586 -0.29162 0.16234 18 1PX -0.09868 0.10744 -0.02084 0.10679 -0.14002 19 1PY 0.08931 -0.10633 -0.09544 0.14873 0.07972 20 1PZ 0.08155 -0.05752 -0.00164 0.06816 -0.09851 21 6 C 1S -0.19174 0.26977 0.03760 0.07093 -0.28552 22 1PX -0.08357 0.06565 -0.12308 0.19652 -0.04923 23 1PY 0.00026 -0.08151 -0.00534 0.00124 0.17806 24 1PZ 0.08253 -0.00606 0.09639 -0.06328 -0.19324 25 7 C 1S 0.25668 -0.03076 -0.27999 -0.15987 -0.12217 26 1PX 0.12335 0.09261 0.03541 -0.13086 -0.08901 27 1PY -0.00314 -0.14508 0.11626 0.03068 -0.10834 28 1PZ 0.01780 0.06704 0.10159 0.04265 -0.04934 29 8 C 1S 0.18463 -0.03738 0.28061 0.02943 -0.19252 30 1PX 0.13614 0.13667 -0.13325 0.05059 0.01623 31 1PY -0.01902 0.14260 0.13354 0.06784 0.10265 32 1PZ -0.00753 0.06844 0.05992 0.05680 -0.00286 33 9 C 1S 0.16514 0.28037 -0.00794 0.13513 0.19217 34 1PX -0.10038 -0.05239 -0.20911 -0.10191 0.04664 35 1PY 0.00730 0.08814 0.01125 0.06871 0.17034 36 1PZ -0.06494 -0.02603 -0.02639 0.00645 0.01870 37 10 C 1S -0.24170 -0.19250 -0.26377 -0.20223 -0.10822 38 1PX -0.07468 -0.08350 -0.07766 -0.11103 -0.04818 39 1PY 0.07587 0.11833 -0.09923 -0.01274 0.08284 40 1PZ -0.08603 -0.08002 0.06229 0.06165 -0.00125 41 11 C 1S -0.24264 -0.18842 0.24511 0.18038 0.03742 42 1PX -0.10142 -0.11175 -0.05515 -0.05053 -0.03757 43 1PY -0.07478 -0.10642 -0.11222 -0.06351 -0.11375 44 1PZ -0.06044 -0.05103 0.07676 0.12445 0.03743 45 12 C 1S 0.19304 0.26993 0.04576 -0.06219 0.12399 46 1PX -0.07017 -0.05438 0.09662 0.01896 0.05854 47 1PY -0.00341 -0.09268 -0.00253 -0.00060 -0.11034 48 1PZ -0.11409 -0.03250 0.17685 0.16113 0.06512 49 13 H 1S -0.07378 0.14983 -0.02917 -0.08379 -0.08949 50 14 H 1S 0.12737 -0.08587 -0.07995 0.22007 -0.11806 51 15 H 1S 0.13839 -0.10743 0.12149 -0.18413 0.05543 52 16 H 1S -0.09119 0.15893 0.01711 0.01895 -0.18862 53 17 H 1S 0.08326 0.15578 -0.02771 0.06301 0.15111 54 18 H 1S -0.10199 -0.09228 -0.15753 -0.15728 -0.07703 55 19 H 1S -0.14254 -0.11143 0.13932 0.10894 0.04716 56 20 H 1S 0.07075 0.17178 0.04127 0.02398 0.07649 57 21 H 1S -0.08709 0.12864 -0.04995 -0.13022 0.02786 58 22 H 1S 0.15726 -0.11150 -0.10610 0.19602 -0.04846 59 23 H 1S 0.09449 -0.08933 0.09164 -0.19903 0.17631 60 24 H 1S -0.06601 0.14935 0.02893 0.06669 -0.25258 61 25 H 1S 0.09540 0.14456 0.00459 -0.06965 0.10245 62 26 H 1S -0.11355 -0.08463 0.14587 0.14790 0.02834 63 27 H 1S -0.14592 -0.11409 -0.15180 -0.11517 -0.04488 64 28 H 1S 0.06091 0.15187 0.01928 0.10295 0.15057 65 29 H 1S -0.11385 -0.01543 -0.15530 0.09212 0.26492 66 30 H 1S 0.13296 -0.01336 -0.18510 -0.12939 -0.03737 11 12 13 14 15 O O O O O Eigenvalues -- -0.68607 -0.60583 -0.60094 -0.59032 -0.55999 1 1 C 1S -0.03067 -0.07985 -0.02767 -0.05679 0.05453 2 1PX -0.03777 0.18953 0.13909 -0.11094 -0.14398 3 1PY 0.13088 0.08303 -0.06258 0.07702 -0.16051 4 1PZ 0.14003 0.15530 -0.18069 -0.02432 -0.13973 5 2 C 1S 0.26023 0.06312 0.04590 0.12105 0.04873 6 1PX 0.04705 -0.15081 0.17704 -0.20094 0.03937 7 1PY -0.05157 -0.03541 0.14080 0.05767 0.16165 8 1PZ 0.04758 0.08798 -0.07379 0.02079 0.14528 9 3 C 1S -0.17800 0.01296 -0.01058 -0.04883 -0.03627 10 1PX 0.13131 0.11697 0.07911 0.19247 0.23578 11 1PY -0.17462 -0.10522 0.18690 -0.25978 0.00368 12 1PZ 0.04220 -0.00990 0.02812 0.02527 0.17111 13 4 C 1S 0.10037 -0.04498 0.00998 0.04308 0.01512 14 1PX 0.02957 0.12031 -0.08876 0.23464 0.08831 15 1PY -0.07819 -0.12646 0.06492 -0.14231 0.01132 16 1PZ 0.10163 -0.00303 0.18586 0.06292 0.14667 17 5 C 1S -0.05874 0.04995 -0.00870 -0.02738 0.00546 18 1PX 0.06388 0.05144 -0.11895 0.24585 -0.04124 19 1PY 0.08153 0.00882 -0.13278 0.03423 -0.04880 20 1PZ 0.08187 0.12072 0.14036 0.06574 -0.05759 21 6 C 1S -0.02258 -0.03733 0.02001 0.05173 -0.03347 22 1PX 0.07486 0.04919 -0.03094 -0.08096 -0.08535 23 1PY 0.07066 0.08933 -0.23213 0.10696 -0.03193 24 1PZ 0.06837 0.20366 0.07041 0.06851 -0.22811 25 7 C 1S -0.23806 0.19571 0.03802 0.08765 -0.00546 26 1PX -0.02682 -0.04981 -0.10036 0.20723 0.10840 27 1PY -0.07960 -0.11782 -0.10053 -0.02802 -0.17184 28 1PZ 0.16121 0.02556 -0.25901 -0.26288 -0.00010 29 8 C 1S -0.04686 -0.23835 -0.04125 -0.05781 0.04894 30 1PX -0.23688 -0.07386 -0.23204 0.08364 -0.03306 31 1PY 0.05414 -0.11984 0.13442 0.07033 0.14088 32 1PZ 0.05524 0.06162 -0.10786 -0.07439 0.19702 33 9 C 1S -0.04776 0.07414 0.01689 0.04537 -0.04831 34 1PX 0.12467 0.13273 0.01911 -0.02515 -0.20769 35 1PY 0.03602 0.18266 0.29001 0.06806 -0.13889 36 1PZ 0.04306 0.24590 0.00433 -0.15238 0.30581 37 10 C 1S 0.19525 -0.04665 -0.01774 -0.07862 0.05421 38 1PX 0.16236 -0.09326 0.21878 -0.00204 -0.11188 39 1PY 0.10952 0.17527 0.07246 -0.13364 -0.04492 40 1PZ -0.07605 0.22592 0.11267 -0.09531 0.22629 41 11 C 1S -0.23433 0.04109 0.02038 0.08024 -0.03568 42 1PX 0.00642 -0.12394 0.19391 0.16378 -0.02758 43 1PY -0.04420 0.12643 -0.11984 -0.08747 0.22796 44 1PZ -0.14156 0.22223 0.16977 -0.05474 -0.06300 45 12 C 1S 0.24367 -0.06890 -0.02250 -0.06771 0.04042 46 1PX -0.01859 -0.23827 0.04723 0.23992 -0.01877 47 1PY -0.20419 0.09127 -0.22867 0.05061 0.01965 48 1PZ 0.00905 -0.01423 -0.02750 -0.17394 -0.18084 49 13 H 1S -0.14097 -0.03398 0.12621 -0.12888 0.08336 50 14 H 1S 0.11179 0.02005 0.08447 0.13418 0.12249 51 15 H 1S -0.03927 0.05738 0.14807 -0.08430 0.00764 52 16 H 1S -0.07365 -0.12274 0.14462 -0.04422 0.06713 53 17 H 1S -0.00275 0.01726 0.12616 0.11909 -0.28314 54 18 H 1S 0.16295 -0.20573 0.00105 0.04242 -0.13110 55 19 H 1S -0.12423 -0.03196 0.19560 0.14048 -0.13499 56 20 H 1S 0.19662 0.03117 0.05286 -0.21533 -0.05822 57 21 H 1S -0.17577 -0.05200 -0.01695 -0.15443 -0.19804 58 22 H 1S 0.01889 -0.13145 0.09905 -0.15581 -0.02549 59 23 H 1S -0.09274 -0.06489 -0.03865 -0.14173 0.05000 60 24 H 1S 0.05546 0.11157 0.05457 0.01141 -0.17471 61 25 H 1S 0.18194 -0.16289 0.11683 0.10339 0.06366 62 26 H 1S -0.18185 0.20479 0.00243 -0.07099 0.00653 63 27 H 1S 0.15686 0.08799 0.15487 -0.12171 0.06209 64 28 H 1S -0.00879 0.20965 0.12600 -0.02393 0.11520 65 29 H 1S -0.10067 -0.18903 0.06838 0.00797 0.17345 66 30 H 1S -0.20299 0.07429 0.16293 0.26320 0.04413 16 17 18 19 20 O O O O O Eigenvalues -- -0.54442 -0.52411 -0.51727 -0.51039 -0.50764 1 1 C 1S 0.12275 0.05393 0.12040 -0.04540 0.05429 2 1PX 0.03020 0.05569 0.03074 -0.03565 0.06493 3 1PY 0.01688 -0.09016 -0.06764 -0.12404 -0.23197 4 1PZ -0.17849 0.17423 0.02333 -0.14041 0.18304 5 2 C 1S -0.02104 -0.18526 -0.12335 -0.02502 0.07909 6 1PX -0.08564 0.14856 0.00991 -0.03197 -0.06414 7 1PY 0.01943 -0.10393 -0.01025 0.18003 0.18843 8 1PZ -0.02084 0.15924 -0.03105 0.00888 0.14028 9 3 C 1S 0.04296 0.05247 0.03458 0.00818 -0.02055 10 1PX 0.22202 -0.01080 -0.09268 0.05727 0.24668 11 1PY 0.19774 0.19827 0.16122 -0.15542 -0.03775 12 1PZ 0.07368 0.40715 -0.19362 0.00020 -0.05160 13 4 C 1S -0.06828 -0.05109 -0.05077 0.04014 -0.01106 14 1PX 0.15320 0.28836 -0.05017 0.12818 -0.18663 15 1PY -0.06755 0.04171 -0.22725 -0.12708 -0.09081 16 1PZ 0.30967 -0.05137 -0.02035 -0.08329 0.01055 17 5 C 1S 0.04358 0.10109 0.05043 0.01841 -0.00276 18 1PX -0.05220 0.09128 0.06705 0.07862 -0.27025 19 1PY -0.20392 -0.05204 0.11064 0.14072 0.16434 20 1PZ 0.31630 -0.18720 0.29912 -0.06355 0.01024 21 6 C 1S -0.08677 -0.03238 -0.02525 -0.02516 -0.02686 22 1PX -0.02759 -0.04520 0.22272 -0.01727 0.30639 23 1PY 0.01084 0.29765 0.24606 -0.00565 -0.04369 24 1PZ 0.09122 -0.08788 0.20867 -0.01802 -0.13445 25 7 C 1S -0.05070 0.04167 -0.04309 0.01196 0.08526 26 1PX -0.10218 -0.10521 -0.08798 -0.00403 -0.03809 27 1PY 0.04921 0.02878 -0.06076 -0.01590 -0.24796 28 1PZ 0.05819 0.09390 -0.01955 -0.12885 0.14231 29 8 C 1S -0.06809 0.03766 0.09431 0.15481 -0.06205 30 1PX 0.08524 0.00204 0.15153 0.14464 -0.02587 31 1PY -0.04713 -0.06305 0.14365 0.14284 0.15029 32 1PZ -0.02621 0.05485 0.08343 -0.06011 0.08597 33 9 C 1S 0.01243 -0.00662 -0.00236 -0.05556 -0.00043 34 1PX 0.13497 -0.04550 -0.29195 -0.08784 -0.07704 35 1PY -0.12488 0.12264 -0.12834 -0.21008 0.12372 36 1PZ -0.12830 -0.06888 0.08344 -0.25951 -0.20455 37 10 C 1S 0.01817 -0.03323 0.02058 0.03751 -0.02354 38 1PX -0.12082 0.19298 0.02061 0.15679 0.09982 39 1PY -0.01078 -0.00068 -0.13274 0.12920 -0.23218 40 1PZ -0.21928 -0.01601 0.12427 0.01815 -0.15145 41 11 C 1S 0.01842 -0.01073 -0.03360 -0.05932 0.05744 42 1PX -0.19189 0.16078 0.22809 -0.09282 0.09251 43 1PY -0.01641 -0.14224 0.06944 0.05056 0.02914 44 1PZ -0.08405 0.05976 -0.03227 0.33860 -0.02808 45 12 C 1S 0.01708 -0.01588 -0.01882 -0.01809 -0.04980 46 1PX -0.03611 -0.01981 0.02169 -0.31343 -0.18660 47 1PY 0.09292 -0.03986 -0.17212 -0.23048 0.20851 48 1PZ 0.18954 -0.00299 -0.10129 0.15447 -0.07918 49 13 H 1S 0.20719 0.27208 0.04092 -0.08326 0.00128 50 14 H 1S 0.20935 0.04076 -0.04626 0.01498 -0.06120 51 15 H 1S 0.26813 -0.05960 0.10905 -0.10595 0.05179 52 16 H 1S -0.06622 -0.19129 -0.26112 -0.00015 -0.00040 53 17 H 1S 0.05028 0.07560 -0.17030 -0.00195 0.14667 54 18 H 1S 0.08506 0.06559 -0.02905 0.04325 0.15851 55 19 H 1S -0.11079 0.15605 0.07268 -0.00622 0.06075 56 20 H 1S 0.05676 0.00424 0.02366 0.29034 -0.04917 57 21 H 1S -0.07146 -0.16340 0.19139 -0.04723 -0.08781 58 22 H 1S -0.11390 -0.20271 -0.07323 -0.11691 0.08591 59 23 H 1S -0.14462 0.11845 -0.17487 0.02041 0.10230 60 24 H 1S 0.01033 -0.10424 0.17684 -0.00568 0.02442 61 25 H 1S -0.11441 0.00319 0.11461 -0.09375 -0.17652 62 26 H 1S 0.03540 -0.06506 -0.11052 0.20532 -0.01970 63 27 H 1S -0.14707 0.06413 0.03117 0.14518 -0.11726 64 28 H 1S -0.13651 0.02310 0.04063 -0.24399 -0.04402 65 29 H 1S 0.16553 -0.09476 0.04580 0.09488 -0.08278 66 30 H 1S -0.09380 -0.07074 -0.02499 0.09778 -0.03482 21 22 23 24 25 O O O O O Eigenvalues -- -0.47471 -0.46769 -0.46107 -0.45164 -0.44015 1 1 C 1S -0.01927 -0.02186 -0.04005 0.01335 0.00815 2 1PX -0.23922 0.08324 0.06452 0.04958 -0.12325 3 1PY -0.04159 0.00813 -0.12507 0.16759 0.12412 4 1PZ 0.02392 -0.23747 -0.17187 -0.08097 0.06010 5 2 C 1S -0.00377 -0.06525 -0.03949 0.04005 0.05280 6 1PX 0.15317 -0.02868 0.21919 0.07645 -0.15928 7 1PY 0.07221 0.00316 0.13530 -0.11549 -0.05354 8 1PZ -0.13277 -0.02326 0.02993 -0.07673 0.02235 9 3 C 1S -0.05825 0.03889 -0.00978 -0.01643 -0.03365 10 1PX -0.02322 -0.18571 -0.00195 -0.15419 0.08521 11 1PY 0.26807 -0.21249 0.09468 -0.04089 -0.02994 12 1PZ -0.22384 -0.05856 0.11785 0.16335 -0.02808 13 4 C 1S 0.00167 0.04344 0.03421 -0.00897 -0.05034 14 1PX -0.13992 0.23757 -0.02330 0.01877 -0.20474 15 1PY -0.12997 -0.02643 -0.18410 0.27636 0.28603 16 1PZ 0.19467 -0.08018 -0.22128 -0.08558 0.12912 17 5 C 1S 0.01425 -0.00199 0.04968 0.00239 -0.03329 18 1PX 0.28519 0.07493 0.12895 0.05884 0.01020 19 1PY 0.03337 -0.05352 0.28149 -0.21939 -0.26639 20 1PZ 0.00800 0.10586 -0.07473 -0.08912 -0.08854 21 6 C 1S 0.06399 -0.05370 0.02136 -0.00887 0.02767 22 1PX -0.13366 -0.19394 0.06175 -0.11101 -0.04009 23 1PY 0.26303 -0.19917 0.01984 0.09640 0.21944 24 1PZ -0.11188 0.01935 0.16857 0.22675 0.09472 25 7 C 1S 0.00981 0.05316 -0.02292 -0.06127 0.03878 26 1PX 0.22867 -0.05915 -0.06260 -0.03036 0.13439 27 1PY -0.05318 -0.00870 -0.02667 -0.21808 -0.00523 28 1PZ 0.11549 0.21671 -0.25590 -0.04538 -0.14668 29 8 C 1S 0.03193 0.02926 -0.04399 -0.06441 -0.00579 30 1PX -0.13346 0.03171 -0.23103 -0.09020 0.13224 31 1PY 0.04555 -0.00533 0.07348 0.20176 0.05010 32 1PZ -0.10827 0.04503 0.00770 -0.01256 0.09375 33 9 C 1S -0.06425 -0.02386 -0.02446 -0.00206 -0.00066 34 1PX 0.01464 -0.25543 0.04502 -0.06821 -0.22991 35 1PY 0.21424 0.23341 0.08123 0.11266 -0.04767 36 1PZ -0.13292 0.07467 0.21489 -0.19447 0.20897 37 10 C 1S -0.01793 -0.02203 0.03912 0.03792 -0.01620 38 1PX 0.18158 0.26937 -0.03800 -0.09511 0.21407 39 1PY 0.02662 -0.17468 -0.06127 -0.35922 0.03643 40 1PZ 0.11401 0.03919 -0.20745 0.02474 -0.20206 41 11 C 1S 0.01292 -0.00367 0.03789 0.03983 -0.03617 42 1PX -0.19229 0.07358 -0.22917 -0.01794 -0.04652 43 1PY 0.06571 -0.07329 -0.05007 0.41915 -0.21685 44 1PZ 0.01961 -0.16989 -0.18945 -0.02384 0.06963 45 12 C 1S 0.06432 0.04706 -0.00875 0.00626 -0.02270 46 1PX -0.06560 -0.17662 0.10445 -0.15322 -0.11951 47 1PY 0.23411 0.21347 0.08727 -0.10929 0.06259 48 1PZ -0.07610 0.11019 0.25685 -0.11885 0.18464 49 13 H 1S 0.06849 -0.17864 0.09710 -0.01649 -0.02666 50 14 H 1S 0.08071 0.05563 -0.13080 -0.06220 -0.02391 51 15 H 1S -0.12101 0.04461 -0.17977 0.01454 0.03600 52 16 H 1S -0.10699 0.14159 -0.05396 -0.11298 -0.16595 53 17 H 1S 0.14197 -0.01068 -0.08560 0.14868 -0.20503 54 18 H 1S -0.00751 0.10591 0.14683 0.04135 0.20357 55 19 H 1S -0.12761 0.02069 -0.15315 -0.17971 0.06858 56 20 H 1S -0.08002 0.05240 0.02565 0.08007 0.09813 57 21 H 1S 0.16396 0.09434 -0.05845 -0.05069 -0.04399 58 22 H 1S 0.07624 -0.16050 -0.06326 0.07239 0.24471 59 23 H 1S -0.11383 -0.09774 0.02634 0.02870 0.02928 60 24 H 1S -0.11067 -0.07038 0.14353 0.09632 0.05373 61 25 H 1S -0.08090 -0.20401 -0.09430 0.03024 -0.17084 62 26 H 1S 0.11141 -0.14663 0.00268 0.10511 0.00233 63 27 H 1S 0.14487 0.07726 -0.12231 -0.15162 0.01380 64 28 H 1S -0.01328 0.18602 0.14275 -0.05148 0.15162 65 29 H 1S 0.04355 0.12926 0.09791 0.03207 -0.01249 66 30 H 1S -0.00699 -0.14177 0.15785 0.01343 0.17473 26 27 28 29 30 O O O O O Eigenvalues -- -0.43522 -0.42684 -0.41807 -0.40634 -0.40129 1 1 C 1S 0.04278 0.03135 -0.03153 -0.00591 -0.01007 2 1PX -0.15299 -0.02635 -0.00887 -0.00784 -0.08393 3 1PY 0.01954 -0.10454 0.05538 0.06237 0.25351 4 1PZ -0.10726 0.02802 -0.24640 -0.24542 -0.01871 5 2 C 1S -0.00559 0.00626 0.03763 0.00081 -0.01087 6 1PX -0.05876 0.16666 -0.02879 0.06560 -0.16725 7 1PY -0.01748 -0.02366 0.07580 0.00584 -0.19925 8 1PZ 0.04703 0.14018 0.01805 -0.05759 -0.05778 9 3 C 1S 0.03548 0.03088 -0.01501 -0.02560 -0.00369 10 1PX 0.05044 -0.20231 0.19256 -0.06571 0.15563 11 1PY -0.09847 -0.10284 0.05805 0.02812 0.17109 12 1PZ 0.27017 0.07381 0.11563 -0.07814 0.08954 13 4 C 1S -0.01514 0.01586 0.01697 -0.00912 0.00102 14 1PX -0.06301 0.00444 -0.28742 0.15191 -0.10258 15 1PY 0.11538 0.05328 -0.02216 0.01511 -0.20162 16 1PZ -0.25688 -0.23889 -0.16175 0.15399 -0.03405 17 5 C 1S -0.01611 0.00967 0.02728 -0.01623 -0.00373 18 1PX -0.16636 0.07542 0.27210 -0.12805 -0.01004 19 1PY -0.00343 -0.09959 0.05998 0.03940 0.22212 20 1PZ 0.15677 0.32696 0.03052 -0.27921 0.04200 21 6 C 1S -0.00916 -0.00341 0.01406 -0.03125 -0.00866 22 1PX 0.21262 -0.08394 -0.23678 0.13240 -0.01837 23 1PY -0.00697 0.02109 0.01134 -0.05889 -0.20126 24 1PZ 0.16506 -0.13872 0.15254 0.33553 -0.01754 25 7 C 1S -0.03846 -0.00630 0.04405 -0.01601 -0.01723 26 1PX 0.15916 0.02503 0.02268 0.07812 0.09975 27 1PY 0.10099 -0.17608 -0.04451 -0.12931 0.20246 28 1PZ 0.03162 0.05466 0.21879 0.22119 0.08522 29 8 C 1S 0.05880 0.01807 -0.02091 0.01280 -0.01471 30 1PX 0.09129 -0.15465 0.00082 -0.04141 0.16158 31 1PY -0.01232 0.06488 -0.07548 0.03988 -0.19291 32 1PZ -0.03377 0.17488 0.02503 0.06897 -0.02696 33 9 C 1S -0.04851 -0.00264 0.04077 0.00600 -0.01735 34 1PX -0.07655 0.06569 0.15866 0.03493 -0.17301 35 1PY 0.07701 -0.08324 -0.10368 -0.08235 0.15966 36 1PZ -0.17023 0.06063 0.00048 0.04771 0.08892 37 10 C 1S -0.03142 -0.01769 -0.00334 -0.03115 -0.03579 38 1PX 0.21046 0.04022 -0.16771 0.04106 0.17538 39 1PY 0.13523 0.13561 0.06829 0.15415 -0.18478 40 1PZ 0.26436 -0.30147 0.01705 -0.15226 -0.14849 41 11 C 1S -0.00498 -0.01001 -0.00945 -0.01743 -0.04078 42 1PX -0.18541 -0.12623 0.30693 -0.01044 -0.06911 43 1PY -0.05442 -0.07926 -0.08645 -0.10975 0.17492 44 1PZ -0.08628 0.28971 0.02195 0.20259 0.22135 45 12 C 1S 0.05218 -0.02303 0.01084 0.00288 -0.01797 46 1PX 0.18429 0.05169 -0.22384 0.02624 -0.01188 47 1PY 0.18905 0.02013 0.04870 0.14152 -0.17198 48 1PZ -0.00331 -0.22570 -0.08104 -0.29040 -0.14965 49 13 H 1S 0.05495 -0.07936 0.11791 -0.03779 0.19961 50 14 H 1S -0.21428 -0.16423 -0.22310 0.17857 -0.06149 51 15 H 1S 0.15468 0.19793 -0.11712 -0.13008 -0.06833 52 16 H 1S -0.07801 0.03085 0.00118 -0.08480 0.16602 53 17 H 1S 0.09043 -0.05992 0.01227 -0.05935 -0.02930 54 18 H 1S -0.12359 0.17828 -0.10752 0.07012 0.20766 55 19 H 1S -0.11991 0.04567 0.23618 0.10312 -0.07652 56 20 H 1S -0.13403 -0.15938 0.05377 -0.18896 0.01432 57 21 H 1S -0.19539 0.03663 -0.16277 0.08145 -0.10001 58 22 H 1S 0.04286 -0.00879 0.18907 -0.08991 -0.00840 59 23 H 1S -0.03993 -0.25521 -0.13000 0.25715 -0.02266 60 24 H 1S 0.18180 -0.14801 0.01172 0.27496 -0.00882 61 25 H 1S 0.02360 0.09526 -0.10202 0.05986 0.14187 62 26 H 1S 0.01489 0.21774 -0.15846 0.10343 0.20001 63 27 H 1S 0.27976 -0.09266 -0.05548 -0.01502 -0.07980 64 28 H 1S -0.07644 -0.01795 -0.06187 -0.01472 0.17334 65 29 H 1S 0.15005 0.01430 0.16287 0.19004 0.00194 66 30 H 1S -0.00761 -0.01432 -0.13079 -0.14229 -0.06781 31 32 33 34 35 O O O V V Eigenvalues -- -0.38815 -0.37096 -0.32124 0.05847 0.13371 1 1 C 1S 0.06247 0.04777 -0.01919 -0.03823 0.17215 2 1PX 0.43417 0.03218 -0.05815 -0.00806 0.47476 3 1PY -0.02874 0.36568 0.05185 -0.00513 -0.17682 4 1PZ -0.00844 0.11589 -0.10769 -0.02268 -0.01663 5 2 C 1S -0.02700 0.08071 -0.01167 0.05446 0.04901 6 1PX -0.15246 0.02235 0.04368 -0.02195 -0.02755 7 1PY 0.06975 -0.34305 -0.21037 0.23086 -0.10236 8 1PZ 0.05046 -0.13639 0.57533 -0.62233 -0.04204 9 3 C 1S -0.00068 -0.03872 -0.00775 -0.03984 -0.00992 10 1PX 0.16278 -0.09951 -0.02855 -0.00739 0.00803 11 1PY -0.02081 0.20518 0.05462 0.04678 -0.00073 12 1PZ -0.07832 0.10250 -0.14351 -0.00916 -0.01707 13 4 C 1S 0.00318 0.00903 -0.04274 0.05905 0.02646 14 1PX -0.15002 0.03553 -0.07513 0.06951 0.01030 15 1PY 0.00038 -0.13535 -0.06820 0.07785 -0.05512 16 1PZ 0.04541 -0.02935 0.10239 -0.07717 -0.03035 17 5 C 1S 0.03151 0.00152 -0.01490 0.01715 0.08635 18 1PX 0.21035 -0.02609 0.00394 0.01415 0.19358 19 1PY -0.03688 0.14198 0.01916 0.01262 -0.16180 20 1PZ -0.11135 0.03346 -0.03174 0.00442 -0.05450 21 6 C 1S 0.01279 -0.02240 -0.03597 0.04275 -0.07584 22 1PX -0.23560 -0.04478 -0.05979 0.05924 0.16664 23 1PY -0.00288 -0.19511 -0.06325 0.03843 -0.09570 24 1PZ 0.08411 -0.04132 0.07486 -0.06490 -0.03614 25 7 C 1S 0.05089 -0.04959 -0.01426 0.03928 -0.13706 26 1PX -0.41990 0.06762 0.05856 -0.00347 0.46440 27 1PY -0.09131 -0.34630 0.03904 0.00540 0.32923 28 1PZ 0.03949 -0.11487 -0.11316 0.02416 0.02592 29 8 C 1S -0.03841 -0.07638 -0.01214 -0.05210 -0.10892 30 1PX 0.15785 0.03073 -0.05712 -0.03552 -0.03301 31 1PY 0.10940 0.32705 -0.19842 -0.22924 0.23573 32 1PZ 0.08797 0.10183 0.57186 0.62964 0.09536 33 9 C 1S 0.00477 0.04335 -0.00502 0.03006 -0.02635 34 1PX -0.16467 -0.09463 0.03670 -0.01036 -0.01129 35 1PY -0.06493 -0.19409 0.05190 -0.03724 0.06670 36 1PZ -0.10129 -0.08647 -0.15968 -0.01309 -0.00018 37 10 C 1S -0.01190 0.01041 -0.01899 -0.03349 -0.00808 38 1PX 0.14304 -0.00029 0.04047 0.05455 -0.01169 39 1PY 0.05897 0.12185 -0.04649 -0.04834 0.11369 40 1PZ 0.03696 0.04928 0.06429 0.02196 -0.04095 41 11 C 1S 0.01268 0.01571 -0.00272 -0.01737 -0.06730 42 1PX -0.21861 -0.00958 0.01287 0.00308 0.13670 43 1PY -0.04111 -0.14320 0.03072 -0.00336 0.18236 44 1PZ -0.02265 -0.06808 -0.03401 0.00732 0.10891 45 12 C 1S 0.00872 0.03001 -0.03423 -0.04770 0.08160 46 1PX 0.27768 -0.06815 0.03074 0.04766 0.09365 47 1PY 0.02920 0.18515 -0.07265 -0.05194 0.14777 48 1PZ -0.03404 0.04240 0.08497 0.06184 0.05694 49 13 H 1S -0.00420 0.15373 -0.02963 0.02045 0.02766 50 14 H 1S -0.02838 0.00123 0.03346 0.00691 -0.00579 51 15 H 1S -0.13443 -0.02938 -0.04464 0.02501 -0.00595 52 16 H 1S 0.02732 0.17468 0.02680 -0.01863 -0.01977 53 17 H 1S -0.01338 -0.05072 0.16352 0.11741 -0.03037 54 18 H 1S 0.01868 -0.06190 -0.03070 -0.00023 0.01071 55 19 H 1S -0.12425 0.04920 -0.02069 -0.00416 0.01783 56 20 H 1S -0.18737 -0.02295 0.04598 -0.00015 0.11300 57 21 H 1S -0.03230 -0.00118 0.14440 -0.10416 -0.00294 58 22 H 1S 0.12628 -0.08537 0.02586 -0.02689 0.04603 59 23 H 1S -0.00823 -0.00951 0.02050 -0.00809 0.02011 60 24 H 1S -0.05889 -0.05128 0.02464 0.00823 -0.04984 61 25 H 1S 0.14997 -0.14474 0.00204 0.01643 -0.00986 62 26 H 1S 0.09102 -0.07152 -0.01991 -0.00365 -0.01103 63 27 H 1S 0.11714 0.08640 0.02962 0.01219 -0.03864 64 28 H 1S -0.06066 -0.11919 -0.10584 -0.07329 -0.04986 65 29 H 1S -0.09628 -0.12332 0.11577 -0.06546 0.00730 66 30 H 1S -0.12621 0.12418 0.12508 0.06962 0.00859 36 37 38 39 40 V V V V V Eigenvalues -- 0.13698 0.15129 0.15693 0.15946 0.16255 1 1 C 1S 0.06468 0.08279 0.10080 0.06323 0.00092 2 1PX -0.04976 0.14342 -0.01655 -0.04180 -0.14212 3 1PY 0.45639 0.22309 -0.06446 -0.19366 0.01854 4 1PZ 0.00878 -0.00850 0.13963 0.13515 0.03662 5 2 C 1S -0.15240 -0.04994 0.09801 0.00876 -0.10602 6 1PX -0.00004 0.23001 -0.07051 0.01218 0.08173 7 1PY 0.38630 0.09776 0.12750 -0.12311 -0.06480 8 1PZ 0.14109 0.10748 -0.00421 -0.01627 -0.05809 9 3 C 1S -0.04767 -0.07699 0.06312 -0.08207 0.02994 10 1PX -0.06101 0.24663 -0.26127 0.19730 0.12912 11 1PY 0.10831 0.13974 -0.07866 0.14130 -0.07434 12 1PZ 0.02260 -0.19006 0.22754 -0.19020 -0.08913 13 4 C 1S -0.01369 0.06857 -0.09036 -0.00933 0.10748 14 1PX 0.02535 0.19450 -0.18321 0.18058 0.00591 15 1PY 0.11987 0.25132 -0.13024 0.42163 -0.17772 16 1PZ 0.00492 -0.16797 0.19596 -0.07379 -0.13995 17 5 C 1S -0.02161 0.07121 -0.07253 0.04464 -0.10502 18 1PX -0.08632 0.11541 -0.20684 -0.09299 -0.08600 19 1PY 0.15582 0.09173 0.06365 0.37625 -0.19177 20 1PZ 0.04098 0.00187 0.06679 0.13056 -0.07926 21 6 C 1S 0.08842 -0.00995 0.03424 -0.01189 -0.01781 22 1PX -0.01593 0.12791 -0.25770 -0.26150 -0.05648 23 1PY 0.14833 0.02808 0.03740 0.01681 -0.04305 24 1PZ -0.08040 -0.05866 0.14602 0.19831 0.01677 25 7 C 1S 0.14691 -0.07427 0.11668 0.04940 -0.04125 26 1PX -0.16418 0.11447 0.08530 0.09857 -0.15250 27 1PY 0.37609 -0.10930 -0.02586 -0.11955 -0.15664 28 1PZ 0.01710 -0.01531 0.18399 0.13213 -0.04702 29 8 C 1S -0.11879 0.03459 0.01089 -0.03134 0.19250 30 1PX -0.01865 0.23744 0.03895 -0.04308 0.13304 31 1PY 0.33465 -0.00088 0.13367 -0.06321 -0.02197 32 1PZ 0.12064 -0.05288 0.01406 -0.05697 0.03588 33 9 C 1S -0.06703 0.08579 0.08037 -0.04806 -0.01932 34 1PX -0.00784 0.37434 0.24504 -0.20416 0.19597 35 1PY 0.13931 -0.16380 -0.12845 0.09441 0.06010 36 1PZ 0.00584 0.12836 0.10013 -0.08924 0.03928 37 10 C 1S 0.01799 -0.10572 -0.04621 0.05657 -0.20363 38 1PX -0.04901 0.25526 0.16966 -0.12937 0.29684 39 1PY 0.16769 -0.30836 -0.21139 0.19092 0.31513 40 1PZ -0.07050 0.14811 0.14031 -0.07225 -0.16667 41 11 C 1S 0.00511 -0.04467 -0.13433 -0.03723 0.12421 42 1PX 0.06537 0.00518 0.13569 0.11441 0.25635 43 1PY 0.13412 -0.09530 0.04347 0.16559 0.43462 44 1PZ -0.00585 0.08111 0.25274 0.09054 -0.13668 45 12 C 1S 0.07140 0.01562 0.04051 -0.00034 0.06563 46 1PX -0.04354 0.03455 0.21467 0.17740 0.10002 47 1PY 0.13569 -0.00451 0.05319 -0.00337 0.14041 48 1PZ -0.04496 0.02654 0.28998 0.22821 0.08745 49 13 H 1S -0.11259 -0.09617 -0.00485 -0.05728 0.06998 50 14 H 1S 0.00324 0.00899 -0.01690 0.00368 0.04348 51 15 H 1S 0.04129 0.09515 -0.11954 0.02060 -0.00817 52 16 H 1S 0.09528 0.07699 0.00316 0.05523 -0.05724 53 17 H 1S -0.04546 0.00486 0.01676 -0.03119 -0.09235 54 18 H 1S 0.00679 -0.03024 0.01087 0.03211 -0.06875 55 19 H 1S 0.04899 -0.09611 -0.12049 0.00097 -0.00493 56 20 H 1S 0.04428 -0.01175 -0.02594 -0.00419 0.07316 57 21 H 1S 0.00122 0.03338 0.00828 -0.01334 -0.01095 58 22 H 1S -0.04971 0.05189 -0.10498 -0.02866 0.04200 59 23 H 1S -0.01575 0.00419 0.00402 0.01561 -0.04523 60 24 H 1S 0.02754 -0.02371 -0.00706 -0.03544 0.03472 61 25 H 1S 0.07348 -0.03708 0.02485 0.00065 0.02124 62 26 H 1S -0.00419 0.01620 -0.02942 -0.03470 0.05843 63 27 H 1S -0.03556 -0.04537 -0.09792 -0.01531 -0.11068 64 28 H 1S -0.08520 0.05654 0.00048 0.00021 0.00634 65 29 H 1S 0.00764 0.02673 0.05311 0.04856 -0.02931 66 30 H 1S 0.02186 -0.02506 0.07320 0.05026 0.03962 41 42 43 44 45 V V V V V Eigenvalues -- 0.16577 0.16975 0.17740 0.17992 0.18439 1 1 C 1S -0.04782 -0.23260 -0.15129 0.03532 -0.06931 2 1PX 0.14424 -0.00955 0.01784 0.33331 -0.09750 3 1PY -0.16032 0.18794 -0.06507 0.20478 -0.02390 4 1PZ -0.11424 -0.22684 -0.22135 -0.15126 -0.06620 5 2 C 1S 0.13689 0.08091 -0.03135 -0.14234 -0.28468 6 1PX -0.09738 -0.03106 0.03825 0.22835 -0.01596 7 1PY -0.08405 0.04697 -0.19652 0.02422 -0.27713 8 1PZ -0.04304 0.07238 -0.01278 -0.04351 -0.14802 9 3 C 1S 0.05575 0.01684 0.00236 0.15363 0.15176 10 1PX -0.13049 -0.12629 0.12190 0.12068 0.19260 11 1PY -0.04969 -0.01146 -0.04538 -0.21638 -0.27672 12 1PZ 0.14637 0.13777 -0.10120 0.06693 -0.03435 13 4 C 1S -0.21497 -0.13300 0.04940 -0.01868 -0.12513 14 1PX -0.05849 -0.02626 0.01433 -0.09781 0.03644 15 1PY 0.25777 0.05640 -0.02121 -0.11097 0.07052 16 1PZ 0.29685 0.18862 -0.10246 0.06203 0.17248 17 5 C 1S 0.12405 0.15531 -0.11197 -0.13243 0.06921 18 1PX 0.01691 0.30583 -0.20191 -0.28488 0.11630 19 1PY 0.36829 0.03390 0.03384 0.05071 0.10871 20 1PZ 0.15465 0.00049 -0.05153 -0.00959 0.06055 21 6 C 1S 0.06864 -0.00397 0.15443 0.21889 -0.01893 22 1PX -0.05524 0.38610 -0.10769 -0.12329 0.08188 23 1PY 0.11975 0.02093 0.18105 0.32736 -0.02588 24 1PZ -0.02901 -0.24014 -0.15780 -0.15870 -0.00582 25 7 C 1S -0.18558 0.11050 -0.09809 -0.06071 0.02097 26 1PX -0.00638 -0.06773 -0.16637 0.29301 -0.12033 27 1PY 0.07086 -0.26581 0.13284 -0.20683 0.01789 28 1PZ -0.22245 0.09431 -0.21770 0.02278 0.02704 29 8 C 1S 0.07229 -0.02622 -0.14802 0.05108 0.31400 30 1PX 0.05059 -0.01393 -0.18466 0.12488 0.01285 31 1PY -0.05381 -0.17234 -0.07970 -0.12277 0.25932 32 1PZ 0.03402 -0.10404 -0.04831 0.00893 0.13172 33 9 C 1S 0.05368 0.01920 0.12820 -0.10775 -0.13959 34 1PX 0.14380 -0.13904 -0.12658 -0.06230 0.18598 35 1PY -0.08115 -0.03030 -0.22586 0.15336 0.25833 36 1PZ 0.03477 -0.07994 -0.02406 -0.03510 0.18507 37 10 C 1S -0.16999 0.00676 0.01010 0.05646 0.11378 38 1PX 0.24263 -0.01789 0.00808 -0.13500 -0.10732 39 1PY 0.07414 0.10855 -0.13219 0.07666 -0.03994 40 1PZ -0.08914 -0.03012 0.10672 -0.04566 0.14710 41 11 C 1S 0.13145 -0.05870 -0.18237 0.02401 -0.06504 42 1PX 0.02159 0.16186 0.07350 -0.02842 -0.06057 43 1PY 0.11128 0.18044 0.04266 -0.03000 -0.07853 44 1PZ -0.22472 0.14796 0.28562 -0.04318 0.13353 45 12 C 1S 0.04064 0.03246 0.23435 -0.07403 0.03781 46 1PX -0.14638 0.22821 -0.00734 0.08939 -0.04417 47 1PY 0.07141 0.05800 0.39166 -0.17041 0.05764 48 1PZ -0.24141 0.27287 -0.00987 0.02449 0.05046 49 13 H 1S -0.03985 -0.04294 0.06606 0.00162 0.10061 50 14 H 1S -0.08017 -0.07723 0.05687 0.00589 -0.09749 51 15 H 1S -0.01845 0.08413 0.04993 -0.01676 0.01777 52 16 H 1S 0.05805 0.04362 -0.04023 0.07212 0.01516 53 17 H 1S -0.02520 -0.01792 0.08041 -0.01684 0.04512 54 18 H 1S -0.08111 0.02180 0.05437 0.01288 0.11285 55 19 H 1S 0.03725 -0.04818 0.00687 0.00561 0.01056 56 20 H 1S 0.08467 -0.01479 0.04363 0.01398 -0.07404 57 21 H 1S 0.02160 0.04162 -0.00359 0.07849 0.03265 58 22 H 1S -0.07805 0.03524 -0.00472 -0.04027 0.09376 59 23 H 1S 0.05553 0.06139 -0.09969 -0.08457 0.07048 60 24 H 1S -0.00032 0.00754 0.12259 0.08296 -0.02241 61 25 H 1S -0.02953 0.01187 0.08882 -0.12237 0.07533 62 26 H 1S 0.08052 -0.03526 -0.07597 0.00748 -0.08664 63 27 H 1S 0.00381 -0.04005 -0.02795 0.03973 -0.12399 64 28 H 1S 0.03123 0.04935 0.02861 0.00430 -0.18212 65 29 H 1S -0.06054 -0.00220 -0.11729 -0.01066 -0.06324 66 30 H 1S -0.07066 -0.01916 -0.05994 -0.08815 0.06890 46 47 48 49 50 V V V V V Eigenvalues -- 0.19276 0.19916 0.21049 0.21233 0.21428 1 1 C 1S 0.24630 0.05744 -0.09494 -0.08778 -0.01513 2 1PX -0.06054 0.07838 0.09641 0.07781 -0.04770 3 1PY 0.10834 -0.03064 -0.00792 -0.01279 -0.10600 4 1PZ 0.25207 -0.01110 -0.02223 -0.01604 -0.12320 5 2 C 1S -0.14946 0.23513 0.03756 0.06373 0.19342 6 1PX 0.28546 -0.15504 0.03634 -0.01014 -0.00822 7 1PY 0.20653 0.15038 -0.04509 -0.03004 -0.06160 8 1PZ -0.06147 0.08407 -0.01639 0.02735 -0.03678 9 3 C 1S 0.14363 -0.09577 -0.01586 -0.04029 -0.09867 10 1PX 0.13700 -0.22846 -0.02189 0.05488 0.16955 11 1PY -0.14037 0.22520 -0.05979 0.09794 0.22857 12 1PZ 0.17000 -0.02369 -0.04742 0.08380 0.30471 13 4 C 1S -0.03874 0.05444 -0.00361 0.04126 0.07311 14 1PX 0.01688 -0.09072 -0.02206 0.08925 0.25455 15 1PY -0.06274 0.03120 -0.00490 -0.06664 -0.10511 16 1PZ 0.16312 -0.10574 -0.01893 -0.02109 0.05569 17 5 C 1S 0.05293 0.00541 -0.03472 -0.05385 -0.01394 18 1PX 0.07784 -0.02120 -0.02974 -0.06797 -0.08272 19 1PY -0.05963 -0.02616 0.00006 -0.04580 -0.02930 20 1PZ 0.13463 -0.05152 -0.00009 0.02934 0.03300 21 6 C 1S -0.10543 0.00385 0.07703 0.06977 0.04487 22 1PX 0.01446 -0.01543 0.07567 0.03798 -0.14146 23 1PY -0.13461 -0.00734 0.11717 0.11034 -0.10535 24 1PZ 0.21430 -0.00078 0.04954 0.02951 -0.18057 25 7 C 1S -0.23867 -0.21369 -0.09206 0.01989 0.05647 26 1PX -0.03853 -0.03305 0.00031 0.06273 -0.02671 27 1PY -0.02716 -0.16733 0.03447 0.00556 0.02684 28 1PZ -0.19080 -0.21201 0.12623 0.07404 0.02708 29 8 C 1S -0.09322 0.26474 -0.03358 -0.10048 -0.02583 30 1PX 0.04263 0.31731 0.03594 -0.04048 0.16231 31 1PY -0.27480 -0.15363 0.02857 -0.01877 0.06643 32 1PZ -0.01157 0.00831 0.02223 -0.10109 0.05774 33 9 C 1S -0.00991 -0.18854 0.00228 0.09201 0.00258 34 1PX -0.15072 0.06866 0.13164 -0.17048 0.09577 35 1PY -0.06275 0.28339 -0.00657 -0.14111 0.14390 36 1PZ -0.05281 0.08341 -0.23193 0.33517 -0.08714 37 10 C 1S 0.00002 0.08432 -0.03025 -0.10600 0.02853 38 1PX -0.07340 -0.16839 0.03064 0.17218 -0.04404 39 1PY 0.00705 0.06172 -0.08415 0.20713 -0.04224 40 1PZ 0.00357 0.13438 -0.13367 0.22852 -0.02771 41 11 C 1S -0.07789 -0.07779 0.01254 0.11280 -0.01235 42 1PX -0.02556 -0.10648 -0.21395 -0.14158 -0.04561 43 1PY 0.07240 0.04015 0.15880 0.13569 -0.00870 44 1PZ 0.10919 0.15490 0.02161 -0.13210 0.02827 45 12 C 1S 0.13556 0.10813 -0.03193 -0.05719 -0.04790 46 1PX -0.06851 -0.05095 -0.32630 -0.15884 -0.01141 47 1PY 0.20942 0.16780 -0.00489 -0.13082 0.01563 48 1PZ -0.04713 -0.01218 0.26147 0.10107 0.02797 49 13 H 1S -0.13108 -0.03938 0.09012 -0.10246 -0.30829 50 14 H 1S -0.14904 0.12167 0.03290 -0.06420 -0.25110 51 15 H 1S -0.15238 0.01287 0.01292 -0.03488 -0.06408 52 16 H 1S 0.04756 -0.01750 0.08948 0.06775 -0.22990 53 17 H 1S 0.06462 0.01805 -0.22245 0.31798 -0.17701 54 18 H 1S 0.04638 0.17672 -0.13366 0.24818 -0.03202 55 19 H 1S 0.09653 0.12711 0.23461 0.14260 0.02813 56 20 H 1S 0.01199 -0.02012 -0.33892 -0.17819 0.00174 57 21 H 1S 0.16667 -0.14198 -0.02903 0.11003 0.36858 58 22 H 1S 0.06761 -0.13785 -0.01452 0.07784 0.20452 59 23 H 1S 0.15225 -0.06138 0.00949 0.03179 -0.00303 60 24 H 1S -0.15016 0.00972 -0.11355 -0.07813 0.20801 61 25 H 1S 0.04759 0.04573 0.36845 0.11453 0.06794 62 26 H 1S -0.08132 -0.16525 -0.21472 -0.11665 -0.03958 63 27 H 1S 0.03979 -0.09792 0.13105 -0.26486 0.04173 64 28 H 1S 0.05585 -0.07272 0.22810 -0.29454 0.01571 65 29 H 1S 0.03089 -0.03570 0.08903 0.08522 -0.13804 66 30 H 1S 0.02934 -0.04749 0.19045 0.02409 -0.00499 51 52 53 54 55 V V V V V Eigenvalues -- 0.21757 0.22348 0.22536 0.22612 0.22950 1 1 C 1S -0.13542 -0.04579 0.08774 0.04949 -0.12247 2 1PX 0.04285 0.03489 0.00776 -0.03696 -0.10643 3 1PY -0.01877 -0.05953 0.05506 0.01344 -0.07304 4 1PZ -0.05766 0.12823 -0.02042 0.04192 0.00305 5 2 C 1S 0.06334 0.02998 -0.07229 0.02922 0.06379 6 1PX -0.13445 -0.09498 -0.09370 0.09865 0.03982 7 1PY -0.02361 0.04011 0.05570 0.07281 -0.10582 8 1PZ 0.01269 -0.03566 0.06530 0.01384 -0.05708 9 3 C 1S -0.08701 -0.07284 0.02098 -0.05423 -0.08307 10 1PX -0.08879 -0.05463 -0.12979 -0.14659 0.15726 11 1PY 0.10281 0.01217 0.01192 -0.15928 -0.01831 12 1PZ -0.10693 0.11578 -0.14616 -0.14978 0.15355 13 4 C 1S 0.07114 -0.10162 -0.03307 -0.07078 0.04289 14 1PX 0.26338 0.21718 0.19465 0.18335 -0.20130 15 1PY -0.12072 -0.18065 -0.04692 -0.04708 0.05359 16 1PZ -0.03182 0.07697 0.06673 0.09498 -0.11248 17 5 C 1S -0.12163 -0.12530 -0.00353 -0.03104 -0.02264 18 1PX -0.11598 0.00446 -0.01170 0.02274 0.03203 19 1PY -0.17606 0.16047 0.01116 0.07519 -0.05614 20 1PZ 0.34274 -0.42558 0.07928 -0.01455 -0.00518 21 6 C 1S 0.08495 -0.09461 -0.04674 -0.04703 -0.02760 22 1PX 0.11388 0.01510 -0.10427 -0.09365 0.12727 23 1PY 0.29343 0.17264 -0.04448 -0.05448 0.12277 24 1PZ 0.13578 0.20561 -0.12317 -0.04898 0.15642 25 7 C 1S 0.02873 -0.07077 0.03200 0.10228 0.23168 26 1PX -0.03777 -0.03660 0.06130 0.03929 -0.03597 27 1PY -0.00714 -0.00543 -0.08700 0.02420 0.01409 28 1PZ -0.08890 -0.02708 0.02634 -0.03018 -0.07997 29 8 C 1S 0.07807 0.06792 0.10117 -0.11353 -0.05406 30 1PX -0.00306 0.00050 -0.06068 0.01164 0.04433 31 1PY 0.01013 -0.02774 0.03520 -0.00666 0.10294 32 1PZ 0.03143 0.01526 -0.05553 0.03140 0.04563 33 9 C 1S -0.01790 -0.04802 -0.12630 0.06956 0.06775 34 1PX 0.04147 0.00187 -0.00830 0.07308 0.07338 35 1PY 0.06702 0.01383 -0.12190 -0.04288 0.03938 36 1PZ -0.05854 0.03048 0.23770 -0.26985 0.02135 37 10 C 1S 0.05419 0.00609 -0.12127 -0.01195 -0.07637 38 1PX -0.03258 -0.04068 -0.03686 0.07299 -0.00018 39 1PY -0.01496 -0.03482 -0.16465 0.13290 -0.10283 40 1PZ -0.01867 -0.05967 -0.25522 0.31580 -0.05164 41 11 C 1S -0.00707 -0.03277 -0.10972 0.05227 -0.06073 42 1PX 0.11009 0.05329 -0.20772 -0.22966 -0.26452 43 1PY -0.07133 -0.02406 0.20009 0.07782 0.18144 44 1PZ 0.04165 0.01577 0.00773 0.00665 0.06397 45 12 C 1S 0.08871 0.03928 -0.09521 -0.05968 -0.02750 46 1PX 0.04351 0.02176 0.13375 0.11630 0.25198 47 1PY 0.00933 0.05021 0.02990 -0.06853 -0.02716 48 1PZ -0.04123 -0.04131 0.02602 -0.11250 -0.10282 49 13 H 1S 0.05899 0.00578 0.07552 0.25815 -0.03717 50 14 H 1S -0.16881 -0.11191 -0.13134 -0.12448 0.15748 51 15 H 1S -0.28667 0.43580 -0.05257 0.07014 0.00910 52 16 H 1S 0.26819 0.27858 -0.06890 -0.05142 0.19163 53 17 H 1S -0.07829 0.04737 0.31219 -0.23568 -0.07095 54 18 H 1S -0.03930 -0.04314 -0.14832 0.25752 -0.00818 55 19 H 1S -0.12456 -0.03173 0.31162 0.16436 0.28811 56 20 H 1S 0.01482 0.03998 0.13280 0.13103 0.22302 57 21 H 1S -0.09949 0.10258 -0.19368 -0.12190 0.24797 58 22 H 1S 0.22418 0.30579 0.19173 0.20101 -0.19744 59 23 H 1S 0.33232 -0.27271 0.06166 0.01547 0.02385 60 24 H 1S -0.23158 -0.11024 0.17520 0.11068 -0.18162 61 25 H 1S -0.10221 -0.03389 0.01224 -0.11743 -0.18314 62 26 H 1S 0.06983 0.05036 -0.11450 -0.20006 -0.20081 63 27 H 1S -0.00218 0.06740 0.31859 -0.27569 0.12158 64 28 H 1S 0.03044 0.00162 -0.03011 0.18867 -0.06356 65 29 H 1S 0.06282 0.14630 -0.07163 -0.01103 0.04815 66 30 H 1S -0.08970 0.03960 -0.03474 -0.10987 -0.21747 56 57 58 59 60 V V V V V Eigenvalues -- 0.23135 0.23414 0.23843 0.23910 0.24151 1 1 C 1S -0.12633 -0.25671 -0.24098 -0.02530 -0.13279 2 1PX -0.00143 0.13726 0.14062 -0.01332 0.04450 3 1PY -0.02893 0.02450 0.09438 -0.00611 0.02099 4 1PZ 0.09586 0.17583 0.22491 0.04310 0.20318 5 2 C 1S 0.25708 0.00430 -0.05493 -0.04374 -0.01013 6 1PX 0.29053 -0.03614 -0.04855 0.07084 -0.00996 7 1PY 0.02784 -0.05924 -0.04339 -0.05360 -0.01779 8 1PZ 0.02062 -0.03471 -0.02227 -0.02231 -0.04597 9 3 C 1S -0.21662 -0.00127 0.09452 0.35256 0.00320 10 1PX -0.08994 0.04759 0.00716 -0.04715 0.01768 11 1PY -0.25236 0.03146 0.06566 0.13828 -0.01358 12 1PZ -0.08023 0.02742 -0.06260 -0.06960 0.04048 13 4 C 1S -0.02455 0.02587 0.16920 -0.14908 -0.14153 14 1PX 0.03685 -0.03240 0.02652 0.03524 0.02070 15 1PY 0.03295 0.02819 0.00951 -0.06109 0.01591 16 1PZ 0.01761 -0.02441 0.14546 0.00558 -0.06898 17 5 C 1S -0.03982 0.05196 -0.05660 0.17071 0.19423 18 1PX 0.03706 -0.02807 -0.02724 -0.07845 -0.07563 19 1PY 0.04350 -0.05963 0.05051 -0.02412 -0.03289 20 1PZ 0.05702 0.07973 -0.06093 -0.04375 0.02260 21 6 C 1S 0.02011 -0.06875 0.32206 -0.09405 -0.09935 22 1PX -0.04647 -0.01692 0.00699 0.02540 -0.00332 23 1PY -0.04379 0.08250 -0.20627 0.04281 0.00166 24 1PZ -0.06026 -0.15998 -0.03917 -0.00603 -0.07670 25 7 C 1S 0.04046 -0.25158 0.01065 0.01121 0.15618 26 1PX -0.05888 -0.18180 -0.03069 0.01712 0.07775 27 1PY 0.03718 0.01284 0.01136 -0.02563 -0.05621 28 1PZ -0.02607 0.28948 -0.10792 -0.01618 -0.18912 29 8 C 1S -0.23216 0.02715 0.04010 -0.04268 0.02076 30 1PX 0.32317 0.01811 -0.05612 -0.06997 0.00732 31 1PY -0.02495 -0.00311 -0.00091 -0.06810 0.01935 32 1PZ -0.02584 -0.02717 0.01706 -0.02843 0.03721 33 9 C 1S 0.14056 -0.06070 0.05623 0.38333 -0.12603 34 1PX -0.07292 0.04084 -0.00247 -0.00434 -0.04528 35 1PY 0.18859 -0.03896 0.03730 0.18294 -0.01962 36 1PZ 0.17964 -0.04252 0.01055 0.01708 -0.01819 37 10 C 1S -0.04928 -0.07985 0.07167 -0.11833 0.34063 38 1PX -0.07513 -0.07863 0.06123 -0.00533 0.16869 39 1PY -0.05864 0.00448 -0.03501 -0.07615 0.03063 40 1PZ -0.09800 0.11376 -0.07028 -0.01402 -0.02352 41 11 C 1S -0.01243 -0.08729 0.00488 0.10607 -0.08310 42 1PX 0.09747 -0.03444 -0.04735 -0.03246 -0.04112 43 1PY -0.05168 -0.02776 0.06122 0.00640 -0.07478 44 1PZ -0.01164 -0.06939 0.08069 0.06402 -0.03315 45 12 C 1S -0.05836 -0.13214 0.21080 -0.08599 -0.19316 46 1PX -0.05073 0.13547 0.04448 -0.00396 -0.04962 47 1PY 0.08981 0.12158 -0.09341 0.04207 0.14432 48 1PZ 0.03106 -0.17450 -0.04327 -0.01241 0.06860 49 13 H 1S 0.38463 -0.04387 -0.07549 -0.27217 -0.01749 50 14 H 1S -0.02169 0.01469 -0.21891 0.08405 0.13204 51 15 H 1S 0.02588 -0.11713 0.09170 -0.12745 -0.17883 52 16 H 1S -0.08178 0.04982 -0.37755 0.09771 0.03924 53 17 H 1S -0.04152 0.01389 -0.04185 -0.30933 0.09541 54 18 H 1S -0.01842 0.16139 -0.12323 0.06039 -0.30090 55 19 H 1S -0.08369 0.08339 0.03944 -0.06558 0.05374 56 20 H 1S 0.03127 0.28278 -0.11110 0.07277 0.11077 57 21 H 1S 0.08418 0.03632 -0.10851 -0.31299 0.03351 58 22 H 1S 0.02275 -0.04775 -0.10263 0.15089 0.10589 59 23 H 1S 0.07915 0.00753 -0.01720 -0.17330 -0.14811 60 24 H 1S 0.04427 0.14360 -0.17708 0.05013 0.10507 61 25 H 1S 0.13126 -0.01933 -0.21844 0.07437 0.25621 62 26 H 1S 0.08566 0.08122 -0.08554 -0.12661 0.06991 63 27 H 1S 0.15671 0.02136 -0.02174 0.12426 -0.29009 64 28 H 1S -0.33320 0.09485 -0.05582 -0.33212 0.09423 65 29 H 1S 0.16264 0.35897 0.40908 0.05178 0.26981 66 30 H 1S -0.03284 0.45493 -0.08115 -0.03122 -0.28821 61 62 63 64 65 V V V V V Eigenvalues -- 0.24199 0.24294 0.24405 0.24576 0.25181 1 1 C 1S -0.04452 0.07054 -0.03954 -0.02689 0.00557 2 1PX 0.02909 -0.02234 0.05976 -0.02597 0.07162 3 1PY 0.01293 -0.03928 0.00759 -0.00037 0.03678 4 1PZ 0.10115 -0.04103 0.07580 -0.00716 0.18863 5 2 C 1S -0.06372 -0.00752 -0.03009 0.00943 -0.15090 6 1PX -0.06903 0.03123 -0.01605 0.04657 -0.23086 7 1PY -0.02791 -0.00930 -0.01047 -0.04469 0.08458 8 1PZ -0.01918 0.01502 -0.03660 -0.01202 -0.01159 9 3 C 1S 0.00905 0.09017 0.12134 0.11196 -0.20330 10 1PX 0.04606 0.00324 0.00648 -0.00576 0.04550 11 1PY 0.03852 0.06481 0.06223 0.04099 -0.05085 12 1PZ -0.02860 -0.07689 0.10252 -0.03168 0.06624 13 4 C 1S 0.25250 0.30423 -0.28234 0.00937 0.03143 14 1PX -0.04890 -0.07570 -0.06894 0.00854 -0.01737 15 1PY 0.02614 -0.01035 -0.12115 -0.01472 0.04935 16 1PZ 0.12717 0.16182 -0.22495 0.03889 -0.04047 17 5 C 1S -0.10457 -0.24520 -0.40574 0.02065 0.02483 18 1PX 0.05452 0.14483 0.23716 -0.02968 0.05643 19 1PY -0.02925 -0.02549 0.12781 0.01038 -0.05108 20 1PZ -0.03432 -0.02995 0.15512 -0.03968 0.05645 21 6 C 1S -0.05146 -0.15418 0.06271 0.09832 -0.29652 22 1PX -0.02596 -0.05915 -0.13277 0.04349 -0.10386 23 1PY 0.03032 0.11633 -0.04222 -0.04193 0.06061 24 1PZ -0.01125 -0.00362 -0.06636 0.06142 -0.18021 25 7 C 1S 0.13605 -0.05130 0.00722 0.12547 -0.01590 26 1PX 0.10157 0.01649 0.03235 0.03914 0.06302 27 1PY -0.05919 -0.03351 -0.01677 -0.02506 -0.03104 28 1PZ -0.14066 0.06062 -0.03895 -0.09190 -0.15360 29 8 C 1S 0.06984 -0.02197 0.02316 -0.01937 0.14878 30 1PX -0.06823 -0.02579 -0.02839 0.02213 -0.22801 31 1PY 0.04549 -0.06809 -0.00463 0.04826 -0.06861 32 1PZ 0.03113 -0.04302 0.01378 0.02186 0.00294 33 9 C 1S -0.08890 0.16601 0.00785 -0.00462 0.17788 34 1PX 0.06104 -0.06451 0.00986 0.07694 0.03036 35 1PY -0.08583 0.10860 0.00211 -0.00705 0.04525 36 1PZ -0.03219 0.00918 -0.01623 -0.06125 -0.02764 37 10 C 1S -0.23544 0.25939 -0.01280 -0.17381 -0.10387 38 1PX -0.13417 0.16206 -0.00799 -0.15445 -0.02629 39 1PY 0.04599 -0.04063 0.00089 -0.03584 -0.04620 40 1PZ 0.03433 -0.00162 0.01208 0.16591 0.01661 41 11 C 1S 0.24809 -0.16958 0.00607 -0.43415 -0.07222 42 1PX 0.08133 -0.08214 0.00636 0.08793 0.03564 43 1PY -0.06026 -0.03383 -0.01124 0.02051 0.06179 44 1PZ 0.06146 -0.07480 -0.00553 -0.31779 -0.02482 45 12 C 1S -0.27886 -0.10557 -0.04285 -0.01285 0.24307 46 1PX -0.09317 0.02415 -0.01894 -0.02087 -0.07011 47 1PY 0.14550 0.07532 0.03203 0.04961 -0.11864 48 1PZ 0.04993 0.00294 0.01160 0.15830 0.08504 49 13 H 1S -0.02791 -0.06081 -0.15887 -0.08137 0.11899 50 14 H 1S -0.23155 -0.28222 0.35419 -0.03291 0.00544 51 15 H 1S 0.09794 0.21536 0.29376 0.00413 -0.04652 52 16 H 1S 0.03957 0.16325 -0.12240 -0.06356 0.15013 53 17 H 1S 0.05070 -0.11943 -0.01781 -0.05483 -0.14601 54 18 H 1S 0.23876 -0.24338 0.01954 0.26677 0.08085 55 19 H 1S -0.25702 0.16101 -0.01242 0.29271 0.05475 56 20 H 1S 0.16807 0.09378 0.02584 -0.05089 -0.30387 57 21 H 1S -0.00701 -0.11198 -0.03101 -0.09615 0.18522 58 22 H 1S -0.21063 -0.25066 0.17950 0.00424 -0.04438 59 23 H 1S 0.06920 0.20428 0.45415 -0.04934 0.03673 60 24 H 1S 0.04059 0.12461 0.04370 -0.12813 0.38165 61 25 H 1S 0.32211 0.08791 0.05721 0.09681 -0.13048 62 26 H 1S -0.15457 0.12704 0.00280 0.50667 0.06366 63 27 H 1S 0.17413 -0.21542 0.00505 0.09337 0.08058 64 28 H 1S 0.12512 -0.16420 0.00773 0.04918 -0.10709 65 29 H 1S 0.12090 -0.09928 0.09535 0.01230 0.15107 66 30 H 1S -0.25165 0.07459 -0.04899 -0.16985 -0.11840 66 V Eigenvalues -- 0.25380 1 1 C 1S -0.11405 2 1PX -0.07911 3 1PY -0.12150 4 1PZ 0.06987 5 2 C 1S 0.17866 6 1PX 0.28341 7 1PY -0.14117 8 1PZ -0.05483 9 3 C 1S 0.26162 10 1PX -0.01272 11 1PY 0.06722 12 1PZ -0.06314 13 4 C 1S 0.02698 14 1PX -0.04584 15 1PY -0.03630 16 1PZ 0.06315 17 5 C 1S -0.01420 18 1PX 0.06480 19 1PY -0.03766 20 1PZ -0.01092 21 6 C 1S -0.24829 22 1PX -0.04378 23 1PY 0.10519 24 1PZ -0.08437 25 7 C 1S 0.10337 26 1PX -0.08391 27 1PY 0.13354 28 1PZ -0.04847 29 8 C 1S -0.18588 30 1PX 0.28037 31 1PY 0.13429 32 1PZ 0.05975 33 9 C 1S -0.24315 34 1PX 0.00646 35 1PY -0.07215 36 1PZ 0.01971 37 10 C 1S -0.00947 38 1PX -0.04895 39 1PY 0.05125 40 1PZ -0.03543 41 11 C 1S 0.03174 42 1PX 0.04219 43 1PY 0.03649 44 1PZ 0.03858 45 12 C 1S 0.22828 46 1PX -0.02236 47 1PY -0.14060 48 1PZ 0.01196 49 13 H 1S -0.16918 50 14 H 1S -0.04474 51 15 H 1S 0.01964 52 16 H 1S 0.18517 53 17 H 1S 0.17734 54 18 H 1S 0.01392 55 19 H 1S -0.03174 56 20 H 1S -0.23294 57 21 H 1S -0.20474 58 22 H 1S -0.03396 59 23 H 1S 0.02824 60 24 H 1S 0.25667 61 25 H 1S -0.17639 62 26 H 1S -0.03168 63 27 H 1S 0.02152 64 28 H 1S 0.16355 65 29 H 1S 0.08092 66 30 H 1S -0.05675 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10280 2 1PX -0.01318 0.97292 3 1PY -0.02445 -0.01445 0.99120 4 1PZ -0.04705 0.03556 0.01234 1.05130 5 2 C 1S 0.19429 -0.04235 0.44676 0.11381 1.10780 6 1PX -0.10459 0.05541 -0.18507 -0.04769 -0.02221 7 1PY -0.37866 0.03333 -0.64958 -0.20451 0.01683 8 1PZ -0.11977 -0.00862 -0.24465 0.06194 -0.01618 9 3 C 1S -0.00626 0.01161 -0.02127 -0.00186 0.26100 10 1PX -0.00093 0.01801 -0.02537 -0.00888 0.41828 11 1PY 0.01683 -0.00315 0.04103 0.00815 -0.29407 12 1PZ 0.01411 -0.00450 0.02615 0.00045 -0.15383 13 4 C 1S -0.01657 0.00755 -0.01220 -0.01541 -0.00375 14 1PX -0.00643 0.00184 -0.01324 -0.00471 -0.00991 15 1PY 0.00455 -0.00498 -0.01477 0.00509 0.00078 16 1PZ 0.01406 -0.00469 0.01427 0.01331 0.00169 17 5 C 1S -0.00814 -0.00074 0.00138 0.00353 -0.02437 18 1PX -0.00670 -0.00842 0.01527 -0.01185 -0.02193 19 1PY -0.00029 -0.00703 0.00837 0.00115 -0.00539 20 1PZ 0.01596 0.00376 -0.01856 0.00428 0.00062 21 6 C 1S 0.21570 -0.20807 -0.22265 0.30499 -0.00176 22 1PX 0.24973 -0.10707 -0.23874 0.29739 -0.00148 23 1PY 0.23437 -0.20414 -0.11985 0.27872 -0.00773 24 1PZ -0.31134 0.26815 0.29905 -0.31209 -0.00242 25 7 C 1S 0.17577 0.41684 -0.10643 0.01000 -0.02357 26 1PX -0.42104 -0.72394 0.15867 -0.01334 0.00206 27 1PY -0.09482 -0.13695 0.05099 -0.02609 -0.01665 28 1PZ 0.00728 0.00848 -0.02735 0.06346 -0.00689 29 8 C 1S -0.02326 -0.00357 -0.01693 -0.00622 0.32035 30 1PX -0.00339 -0.01736 -0.00139 0.00042 -0.50405 31 1PY -0.00788 -0.01114 -0.02957 0.00417 0.12381 32 1PZ 0.01221 -0.01097 0.01103 -0.01748 -0.00069 33 9 C 1S 0.03167 0.02269 0.03309 0.00958 -0.00680 34 1PX -0.04325 -0.02770 -0.04738 -0.01443 0.02331 35 1PY -0.02716 -0.01931 -0.02663 -0.00748 -0.00162 36 1PZ -0.01843 -0.01248 -0.01598 -0.00705 0.00111 37 10 C 1S 0.00211 0.00875 -0.00541 0.00077 0.02085 38 1PX 0.00280 -0.00334 0.00795 -0.00004 -0.03151 39 1PY -0.00202 -0.00125 -0.00399 0.00011 0.02110 40 1PZ -0.00032 -0.00246 0.00417 0.00044 -0.01364 41 11 C 1S 0.01180 0.02347 -0.00701 0.00078 0.00499 42 1PX -0.01332 -0.02429 0.00294 -0.00105 0.00143 43 1PY -0.01293 -0.02182 0.00131 -0.00297 0.00190 44 1PZ -0.01755 -0.03254 0.00783 -0.00058 -0.00415 45 12 C 1S -0.00599 -0.01860 0.01106 -0.00645 0.01799 46 1PX 0.01900 0.03641 -0.01016 -0.00040 -0.01593 47 1PY 0.00362 -0.01753 0.00814 -0.00234 0.01792 48 1PZ -0.00527 0.01314 -0.00456 0.00240 -0.02260 49 13 H 1S 0.03723 -0.00521 0.07252 0.01386 -0.00065 50 14 H 1S -0.00100 0.00028 0.00088 0.00045 -0.00147 51 15 H 1S 0.03870 -0.02569 -0.03255 0.03827 0.01046 52 16 H 1S -0.00746 0.00462 -0.00198 -0.00533 0.03457 53 17 H 1S 0.00013 -0.00080 0.00036 -0.00346 0.00945 54 18 H 1S 0.00161 0.00202 0.00000 0.00031 0.00049 55 19 H 1S -0.00421 -0.00970 0.00224 -0.00064 0.00426 56 20 H 1S -0.02313 -0.03994 0.00609 -0.00065 -0.00017 57 21 H 1S -0.00540 -0.00468 -0.00985 0.00456 0.00000 58 22 H 1S 0.00575 -0.00268 0.00408 0.00600 0.03887 59 23 H 1S -0.00748 0.00124 0.01044 -0.00888 -0.00111 60 24 H 1S 0.00736 0.00816 0.00020 -0.00589 0.00197 61 25 H 1S 0.01907 0.03626 -0.01254 0.00092 -0.00356 62 26 H 1S 0.00032 0.00053 -0.00020 0.00037 0.00044 63 27 H 1S 0.00421 0.00117 0.00640 0.00152 -0.00793 64 28 H 1S -0.00362 -0.00479 0.00194 0.00170 -0.00993 65 29 H 1S 0.53898 -0.30717 -0.12222 -0.75353 -0.00192 66 30 H 1S -0.01078 -0.01868 0.01897 -0.00518 0.02485 6 7 8 9 10 6 1PX 0.96114 7 1PY 0.01114 0.96675 8 1PZ 0.02315 -0.01028 1.02490 9 3 C 1S -0.31145 0.24540 0.11838 1.07696 10 1PX -0.35484 0.37608 0.16244 -0.02521 1.03492 11 1PY 0.31684 -0.14106 -0.12658 0.05156 0.01980 12 1PZ 0.16611 -0.15139 0.09124 -0.00521 0.06954 13 4 C 1S -0.00547 -0.00223 0.00530 0.19658 -0.23265 14 1PX 0.00008 -0.02727 0.02164 0.23927 -0.16306 15 1PY 0.00355 0.00570 -0.00337 0.21853 -0.22894 16 1PZ 0.00589 0.01269 -0.01580 -0.29345 0.29429 17 5 C 1S 0.01361 0.01170 0.00298 -0.00342 0.00785 18 1PX 0.00732 0.02310 0.00561 -0.00096 0.00409 19 1PY 0.00809 -0.02436 -0.00730 -0.00812 0.01807 20 1PZ 0.00513 -0.01074 0.00071 0.01403 -0.00754 21 6 C 1S 0.00176 0.00228 0.00040 -0.00949 0.00403 22 1PX 0.00623 0.00581 0.00770 0.00861 -0.00373 23 1PY -0.00007 0.00927 0.02835 -0.00800 0.00571 24 1PZ -0.00549 -0.00269 -0.00129 -0.00113 -0.00064 25 7 C 1S 0.00209 -0.00786 0.01389 0.03129 0.04445 26 1PX -0.01674 0.00973 0.01344 -0.02057 -0.02713 27 1PY 0.00086 -0.02874 0.00882 0.03346 0.04841 28 1PZ -0.00145 0.00424 -0.01733 0.00989 0.01590 29 8 C 1S 0.50678 0.10830 0.01118 -0.00563 -0.02585 30 1PX -0.56279 -0.07847 -0.07700 0.02229 0.04605 31 1PY 0.10396 0.20895 -0.25760 -0.02106 -0.01914 32 1PZ 0.04867 -0.26356 0.86029 0.00344 -0.00979 33 9 C 1S -0.02457 -0.01990 -0.00046 -0.00024 0.00271 34 1PX 0.04399 0.01681 0.01177 -0.00245 -0.00531 35 1PY 0.02056 0.01044 0.01330 -0.00519 -0.00793 36 1PZ 0.00722 0.02935 -0.06115 -0.00583 -0.00558 37 10 C 1S 0.02244 0.01492 -0.02409 -0.00121 -0.00211 38 1PX -0.03180 -0.02198 0.04143 0.00171 0.00251 39 1PY 0.02453 0.01463 -0.02386 -0.00119 -0.00262 40 1PZ -0.01395 -0.00820 0.01300 0.00115 0.00154 41 11 C 1S 0.00680 0.00732 -0.01023 -0.00137 -0.00215 42 1PX 0.00107 -0.00403 0.00663 0.00050 0.00061 43 1PY 0.00267 -0.00050 0.00068 0.00020 0.00032 44 1PZ -0.00741 -0.00366 -0.00316 0.00097 0.00206 45 12 C 1S 0.00509 0.00638 -0.04925 -0.00357 -0.00356 46 1PX -0.00311 -0.00766 0.04443 0.00445 0.00500 47 1PY 0.00472 0.01469 -0.05457 -0.00491 -0.00501 48 1PZ -0.00816 -0.00659 0.05293 0.00412 0.00462 49 13 H 1S 0.01247 0.01147 0.01025 0.50981 0.25314 50 14 H 1S 0.00255 -0.00532 -0.00210 0.00027 0.00187 51 15 H 1S -0.00701 -0.00815 0.00231 0.03686 -0.03459 52 16 H 1S -0.01569 -0.05506 -0.02033 0.00382 0.00028 53 17 H 1S 0.02129 -0.03249 0.10311 0.00186 -0.00060 54 18 H 1S 0.00067 0.00084 -0.00175 -0.00056 -0.00064 55 19 H 1S 0.00335 -0.00084 -0.00120 -0.00016 -0.00026 56 20 H 1S -0.00155 -0.00511 0.00645 0.00065 0.00082 57 21 H 1S -0.00883 0.00495 -0.03178 0.50522 -0.47809 58 22 H 1S -0.03494 0.03637 0.00900 -0.00934 0.00260 59 23 H 1S -0.00095 0.00084 -0.00128 -0.00800 0.00709 60 24 H 1S 0.00056 0.00179 0.00298 -0.00082 0.00144 61 25 H 1S 0.00076 -0.00583 0.01336 0.00435 0.00598 62 26 H 1S 0.00027 0.00104 -0.00394 0.00012 0.00045 63 27 H 1S -0.00948 -0.00711 0.01058 0.00139 0.00181 64 28 H 1S -0.01478 0.02269 -0.06679 0.00071 0.00535 65 29 H 1S 0.00801 0.01914 -0.00496 0.00614 0.01004 66 30 H 1S 0.01587 -0.03788 0.07823 -0.00268 -0.00671 11 12 13 14 15 11 1PY 1.05559 12 1PZ 0.02498 1.08558 13 4 C 1S -0.24802 0.27300 1.08786 14 1PX -0.24270 0.27884 -0.01851 1.08941 15 1PY -0.15104 0.27918 0.01222 -0.04696 0.99874 16 1PZ 0.29913 -0.27676 0.04045 0.05232 0.00163 17 5 C 1S 0.00820 0.00684 0.20242 -0.05565 -0.40797 18 1PX -0.00013 -0.01180 0.09870 0.06061 -0.15170 19 1PY 0.02179 -0.00757 0.41091 -0.11872 -0.62474 20 1PZ 0.00748 0.01031 0.13203 -0.04849 -0.24633 21 6 C 1S 0.01107 -0.00920 -0.00506 -0.01406 0.00769 22 1PX -0.00874 0.00436 -0.00587 0.01394 -0.01362 23 1PY 0.00821 -0.00934 -0.01037 0.00530 0.02032 24 1PZ -0.00006 0.00315 -0.01105 -0.00032 0.01347 25 7 C 1S -0.02605 -0.01892 0.00104 -0.00423 -0.00218 26 1PX 0.01643 0.01407 -0.00705 -0.00004 0.00130 27 1PY -0.02675 -0.01408 -0.00448 -0.00553 -0.00241 28 1PZ -0.00762 -0.00772 0.00140 0.00007 0.00117 29 8 C 1S -0.00268 -0.00099 0.01587 0.01821 0.01185 30 1PX -0.01906 -0.00360 -0.01430 -0.01478 -0.01132 31 1PY 0.01120 0.02494 0.02016 0.02385 0.01903 32 1PZ 0.00937 -0.05173 -0.04547 -0.05753 -0.04322 33 9 C 1S -0.00626 -0.00442 -0.00116 -0.00175 -0.00097 34 1PX 0.00797 0.00414 0.00135 0.00163 0.00134 35 1PY 0.00247 0.00230 0.00040 0.00097 0.00032 36 1PZ 0.00169 0.00101 0.00433 0.00497 0.00463 37 10 C 1S 0.00174 0.00266 0.00243 0.00289 0.00221 38 1PX -0.00278 -0.00404 -0.00385 -0.00470 -0.00380 39 1PY 0.00197 0.00293 0.00248 0.00324 0.00240 40 1PZ -0.00149 -0.00134 -0.00147 -0.00174 -0.00141 41 11 C 1S 0.00091 0.00114 0.00111 0.00110 0.00080 42 1PX -0.00013 -0.00010 -0.00048 -0.00029 -0.00030 43 1PY -0.00006 0.00005 -0.00037 -0.00023 0.00001 44 1PZ -0.00085 -0.00037 -0.00087 -0.00082 -0.00009 45 12 C 1S 0.00290 0.00460 0.00302 0.00331 0.00259 46 1PX -0.00337 -0.00451 -0.00265 -0.00310 -0.00258 47 1PY 0.00374 0.00521 0.00344 0.00459 0.00352 48 1PZ -0.00315 -0.00514 -0.00329 -0.00449 -0.00310 49 13 H 1S 0.70510 0.38226 -0.00963 -0.00526 0.00276 50 14 H 1S 0.00107 -0.01048 0.50616 0.42911 -0.04280 51 15 H 1S -0.03611 0.03649 -0.01168 -0.00550 0.00318 52 16 H 1S -0.00140 0.00547 0.03542 -0.00623 -0.05855 53 17 H 1S 0.00052 -0.00689 -0.00571 -0.00737 -0.00596 54 18 H 1S -0.00025 -0.00022 0.00016 0.00016 0.00017 55 19 H 1S 0.00041 0.00016 0.00014 0.00022 0.00020 56 20 H 1S -0.00057 0.00005 -0.00131 -0.00069 -0.00059 57 21 H 1S 0.18353 -0.66658 0.00269 0.00507 -0.00667 58 22 H 1S 0.00824 -0.00281 0.51217 -0.74292 0.38331 59 23 H 1S 0.00341 -0.01017 0.00206 0.00942 0.00734 60 24 H 1S -0.00087 -0.00070 -0.00831 0.00544 0.01172 61 25 H 1S -0.00361 -0.00312 -0.00079 -0.00138 -0.00091 62 26 H 1S -0.00035 0.00008 0.00022 0.00061 0.00027 63 27 H 1S -0.00137 -0.00116 -0.00117 -0.00141 -0.00119 64 28 H 1S -0.00192 0.00437 0.00366 0.00493 0.00374 65 29 H 1S -0.00980 0.00231 0.00177 0.00242 0.00071 66 30 H 1S 0.00295 -0.00202 -0.00629 -0.00565 -0.00317 16 17 18 19 20 16 1PZ 1.06391 17 5 C 1S -0.15942 1.08730 18 1PX -0.06267 -0.03975 1.03245 19 1PY -0.26944 -0.01644 0.01931 1.00348 20 1PZ -0.01220 -0.00425 0.01748 -0.04291 1.12522 21 6 C 1S -0.00511 0.20027 0.38204 -0.20197 -0.08241 22 1PX -0.00359 -0.36381 -0.51792 0.33732 0.11841 23 1PY 0.00534 0.23521 0.36403 -0.11818 -0.07505 24 1PZ -0.00548 0.07748 0.12289 -0.06794 0.05302 25 7 C 1S 0.00069 0.01886 0.02894 -0.01640 -0.01214 26 1PX 0.00596 -0.03582 -0.05362 0.02930 0.02033 27 1PY 0.00601 -0.00943 -0.01189 0.00428 0.00302 28 1PZ -0.00100 0.00169 0.00205 -0.00291 -0.00056 29 8 C 1S -0.02274 0.00334 0.00240 0.00166 0.00142 30 1PX 0.02085 -0.00518 -0.00483 -0.00136 -0.00034 31 1PY -0.02490 0.00692 0.00531 0.00079 0.00131 32 1PZ 0.05305 -0.00979 -0.00386 -0.00257 -0.00645 33 9 C 1S 0.00132 -0.00057 0.00006 -0.00097 -0.00058 34 1PX -0.00162 0.00089 0.00028 0.00099 0.00062 35 1PY -0.00143 -0.00008 -0.00045 0.00054 0.00040 36 1PZ -0.00567 0.00085 0.00037 0.00063 0.00062 37 10 C 1S -0.00310 0.00162 0.00182 -0.00050 -0.00009 38 1PX 0.00492 -0.00174 -0.00151 0.00001 -0.00032 39 1PY -0.00338 0.00037 -0.00022 0.00073 0.00042 40 1PZ 0.00200 -0.00057 -0.00041 -0.00013 -0.00008 41 11 C 1S -0.00196 0.00119 0.00151 -0.00056 -0.00039 42 1PX 0.00123 -0.00100 -0.00146 0.00075 0.00045 43 1PY 0.00004 -0.00064 -0.00097 0.00045 0.00047 44 1PZ 0.00026 -0.00130 -0.00165 0.00074 0.00086 45 12 C 1S -0.00357 0.00356 0.00647 -0.00279 -0.00014 46 1PX 0.00333 -0.00316 -0.00591 0.00222 0.00034 47 1PY -0.00448 -0.00254 -0.00449 0.00352 0.00132 48 1PZ 0.00435 0.00208 0.00352 -0.00324 -0.00108 49 13 H 1S 0.00795 0.03303 0.00711 0.05819 0.01444 50 14 H 1S 0.72895 0.00223 0.00093 -0.00592 -0.00990 51 15 H 1S 0.01149 0.51023 -0.43030 -0.41271 0.59785 52 16 H 1S -0.01749 -0.01054 -0.01090 -0.00296 -0.00064 53 17 H 1S 0.00708 -0.00130 -0.00046 -0.00035 -0.00083 54 18 H 1S -0.00038 0.00016 0.00026 -0.00020 -0.00004 55 19 H 1S -0.00007 -0.00034 -0.00037 0.00038 0.00020 56 20 H 1S 0.00098 -0.00223 -0.00480 0.00226 -0.00014 57 21 H 1S 0.00805 -0.00364 0.00220 -0.00454 -0.00167 58 22 H 1S 0.11319 -0.01097 -0.01046 -0.00543 -0.00130 59 23 H 1S 0.00388 0.50590 -0.45074 0.04031 -0.71604 60 24 H 1S 0.00276 0.00311 -0.00437 0.00777 -0.00505 61 25 H 1S 0.00110 0.00092 0.00153 -0.00116 -0.00109 62 26 H 1S -0.00026 -0.00030 -0.00059 0.00030 -0.00007 63 27 H 1S 0.00157 -0.00070 -0.00075 0.00010 -0.00004 64 28 H 1S -0.00450 0.00024 -0.00056 0.00055 0.00080 65 29 H 1S -0.00330 -0.00063 0.00438 0.00155 0.00029 66 30 H 1S 0.00665 -0.00443 -0.00672 0.00333 0.00171 21 22 23 24 25 21 6 C 1S 1.08717 22 1PX 0.00987 1.02458 23 1PY -0.04061 0.02310 1.06142 24 1PZ 0.02098 0.06480 0.02935 1.09165 25 7 C 1S -0.00651 -0.01487 0.00291 -0.00359 1.10261 26 1PX 0.01997 0.03047 0.01460 -0.01906 0.01332 27 1PY 0.01015 0.00657 0.00786 -0.00549 -0.02245 28 1PZ -0.00688 0.00148 -0.00351 0.00249 -0.04532 29 8 C 1S 0.01589 0.01295 0.01508 -0.02461 0.19614 30 1PX -0.00435 -0.00109 -0.00332 0.00704 0.09696 31 1PY 0.00877 0.01516 0.01300 -0.00496 -0.38271 32 1PZ -0.04778 -0.05462 -0.04475 0.05569 -0.11741 33 9 C 1S -0.00334 -0.00384 -0.00429 0.00395 -0.00544 34 1PX 0.00355 0.00408 0.00451 -0.00434 0.00346 35 1PY 0.00258 0.00252 0.00349 -0.00327 0.01631 36 1PZ 0.00489 0.00539 0.00479 -0.00618 0.01236 37 10 C 1S 0.00049 0.00096 0.00212 -0.00328 -0.02622 38 1PX -0.00253 -0.00338 -0.00343 0.00457 0.02053 39 1PY 0.00300 0.00294 0.00134 0.00036 0.00276 40 1PZ -0.00085 -0.00114 -0.00034 0.00002 0.00092 41 11 C 1S 0.00056 -0.00074 0.00025 -0.00227 -0.00363 42 1PX -0.00004 0.00127 -0.00050 0.00295 0.00953 43 1PY -0.00146 0.00014 0.00038 -0.00100 -0.00560 44 1PZ -0.00323 -0.00230 0.00046 -0.00256 0.00553 45 12 C 1S -0.02089 -0.01658 -0.00047 -0.01014 0.21643 46 1PX 0.02153 0.01393 0.00069 0.01401 -0.24586 47 1PY 0.00788 0.00707 -0.00543 0.01937 0.26683 48 1PZ -0.00757 -0.00512 0.00814 -0.02286 -0.29081 49 13 H 1S 0.00414 -0.00364 0.00034 -0.00171 -0.00312 50 14 H 1S -0.00810 0.01231 -0.00294 -0.00262 -0.00142 51 15 H 1S -0.00924 0.00302 -0.00804 0.00294 -0.00774 52 16 H 1S 0.51289 -0.19591 -0.76657 -0.28867 0.00130 53 17 H 1S -0.00530 -0.00692 -0.00535 0.00586 0.00682 54 18 H 1S -0.00041 -0.00027 0.00009 -0.00065 0.00170 55 19 H 1S -0.00097 -0.00076 -0.00082 0.00164 0.03462 56 20 H 1S 0.00292 0.01913 -0.00463 -0.00057 0.00525 57 21 H 1S 0.00071 0.00245 0.00303 -0.00196 0.00047 58 22 H 1S 0.03733 -0.04848 0.03447 0.01386 0.00772 59 23 H 1S 0.00143 0.01232 0.00011 0.00280 0.00204 60 24 H 1S 0.50404 0.44612 -0.05508 0.71517 -0.01460 61 25 H 1S 0.00410 0.00304 -0.00012 0.00567 -0.01115 62 26 H 1S 0.00084 0.00160 0.00049 0.00125 0.00112 63 27 H 1S -0.00022 -0.00066 -0.00113 0.00155 0.01011 64 28 H 1S 0.00499 0.00572 0.00466 -0.00654 0.03248 65 29 H 1S -0.00545 -0.00537 -0.00448 0.01867 -0.01084 66 30 H 1S 0.02055 0.01906 0.01970 -0.02211 0.53665 26 27 28 29 30 26 1PX 0.97363 27 1PY 0.01584 0.98666 28 1PZ -0.03483 0.01500 1.05204 29 8 C 1S 0.05557 0.44373 0.12273 1.10809 30 1PX 0.06015 0.16782 0.04634 0.02260 0.95917 31 1PY -0.05088 -0.64730 -0.21834 0.01494 -0.01143 32 1PZ -0.00399 -0.24354 0.05919 -0.01393 -0.02410 33 9 C 1S -0.01259 -0.01927 -0.00243 0.26068 0.31647 34 1PX 0.01930 0.02983 0.00999 -0.41616 -0.35900 35 1PY 0.00477 0.03905 0.00802 -0.29100 -0.31815 36 1PZ 0.00557 0.02573 0.00183 -0.16365 -0.17823 37 10 C 1S -0.01047 -0.01413 -0.01849 -0.00524 0.00559 38 1PX 0.00291 0.02304 0.02123 0.00667 -0.00908 39 1PY 0.00608 -0.03598 0.00732 0.00182 -0.00413 40 1PZ -0.00995 0.01397 -0.00866 0.00858 0.00112 41 11 C 1S 0.00144 -0.00463 -0.00454 -0.02931 -0.01585 42 1PX 0.00275 -0.01510 0.01279 0.00524 -0.00396 43 1PY 0.00340 0.00592 0.00920 -0.00107 -0.00749 44 1PZ -0.00431 -0.01488 0.00667 0.02510 0.01332 45 12 C 1S 0.20106 -0.23715 0.30298 -0.00081 -0.00229 46 1PX -0.09808 0.24509 -0.27469 0.00070 0.00665 47 1PY 0.22237 -0.16458 0.30917 -0.00801 -0.00148 48 1PZ -0.24114 0.29993 -0.27938 0.00121 0.00673 49 13 H 1S 0.00584 0.00342 0.00055 -0.01573 0.01754 50 14 H 1S 0.00158 -0.00078 -0.00011 0.00188 -0.00273 51 15 H 1S 0.01617 0.00320 -0.00049 0.00347 -0.00042 52 16 H 1S -0.00626 -0.00614 -0.00203 -0.00393 0.00022 53 17 H 1S 0.00309 0.01732 0.01054 0.00004 0.00217 54 18 H 1S 0.00659 0.00521 0.00078 0.00167 0.00229 55 19 H 1S 0.02237 -0.03098 0.03950 0.01139 0.00712 56 20 H 1S -0.01257 -0.00546 -0.00727 0.01768 0.00606 57 21 H 1S -0.00135 -0.00301 -0.00363 0.02478 -0.03836 58 22 H 1S -0.00692 0.00537 0.00157 -0.00639 0.00599 59 23 H 1S -0.00469 -0.00073 0.00033 -0.00061 -0.00060 60 24 H 1S 0.02698 0.00861 0.00263 0.00208 -0.00034 61 25 H 1S 0.00456 0.00144 -0.00437 0.02329 0.01047 62 26 H 1S 0.00216 -0.00286 0.00239 0.00392 0.00102 63 27 H 1S 0.00424 0.00465 0.00461 0.03809 0.03491 64 28 H 1S 0.00592 0.06128 0.01006 0.00020 -0.00990 65 29 H 1S 0.02014 0.01848 -0.00387 0.02715 -0.01797 66 30 H 1S 0.30195 -0.11471 -0.75854 -0.00115 -0.00685 31 32 33 34 35 31 1PY 0.96277 32 1PZ -0.00699 1.01612 33 9 C 1S 0.23952 0.11765 1.07752 34 1PX -0.36475 -0.16953 0.01963 1.01099 35 1PY -0.13299 -0.12868 0.05223 -0.00026 1.04699 36 1PZ -0.15341 0.08577 0.00756 -0.05456 0.00346 37 10 C 1S 0.00008 0.00465 0.19729 0.30852 -0.28362 38 1PX 0.02662 -0.01079 -0.33217 -0.36683 0.38587 39 1PY 0.00287 0.00064 0.26156 0.37153 -0.23906 40 1PZ 0.01265 -0.00374 -0.11912 -0.15844 0.14017 41 11 C 1S 0.01346 0.00405 -0.00369 0.00259 0.00494 42 1PX -0.02184 -0.01970 0.01311 0.01565 0.00645 43 1PY -0.03711 -0.00764 -0.00998 -0.01419 0.01765 44 1PZ -0.01930 -0.00888 -0.00457 0.00805 -0.00519 45 12 C 1S 0.00105 0.00008 -0.00728 -0.00367 0.01066 46 1PX -0.00583 -0.00672 -0.00438 0.00053 0.00459 47 1PY 0.00993 0.02493 -0.00837 -0.00648 0.01216 48 1PZ -0.00978 -0.00134 -0.00352 -0.00180 0.00409 49 13 H 1S 0.00583 -0.02179 0.00215 -0.00625 -0.00178 50 14 H 1S 0.00019 0.00200 0.00018 -0.00029 -0.00010 51 15 H 1S 0.00343 -0.01509 -0.00032 0.00007 0.00031 52 16 H 1S -0.00922 0.01776 0.00449 -0.00621 -0.00372 53 17 H 1S 0.01412 -0.03410 0.50729 0.28294 0.47719 54 18 H 1S 0.00207 0.00460 -0.00159 -0.00961 0.00543 55 19 H 1S -0.00635 0.00299 0.03733 0.04115 -0.04228 56 20 H 1S -0.02709 -0.01478 0.00245 0.00163 -0.00101 57 21 H 1S -0.02452 0.09364 0.00043 0.00236 0.00252 58 22 H 1S -0.00985 0.02084 0.00123 -0.00124 -0.00109 59 23 H 1S -0.00080 0.00542 0.00010 -0.00002 -0.00016 60 24 H 1S -0.00166 0.00096 -0.00129 0.00162 0.00116 61 25 H 1S -0.03728 -0.01314 0.00021 -0.00056 -0.00027 62 26 H 1S -0.00622 0.00938 -0.01125 -0.01639 0.00996 63 27 H 1S 0.03179 0.00545 -0.00932 -0.00289 0.00904 64 28 H 1S 0.00495 0.02710 0.50567 -0.21739 0.48338 65 29 H 1S -0.03749 0.07483 -0.00370 0.00713 0.00402 66 30 H 1S 0.01850 -0.00839 0.00509 -0.01120 -0.00753 36 37 38 39 40 36 1PZ 1.12286 37 10 C 1S 0.12383 1.08734 38 1PX -0.17096 0.04627 1.03138 39 1PY 0.13427 0.00455 0.01664 1.01042 40 1PZ 0.00896 -0.00360 -0.01355 0.06125 1.11059 41 11 C 1S -0.01203 0.20227 -0.18198 -0.35706 0.18434 42 1PX -0.00131 0.14563 -0.03042 -0.24215 0.13580 43 1PY -0.01307 0.35775 -0.25947 -0.45759 0.29511 44 1PZ 0.00313 -0.21332 0.15806 0.31266 -0.09013 45 12 C 1S -0.00462 -0.00372 0.00228 0.00805 0.01411 46 1PX 0.00379 -0.01012 0.00627 0.02041 -0.00006 47 1PY -0.00595 -0.00663 0.00705 0.01690 -0.00704 48 1PZ 0.00357 0.00660 0.00916 0.00862 0.01191 49 13 H 1S 0.00057 -0.00021 0.00019 -0.00036 -0.00002 50 14 H 1S 0.00042 -0.00007 0.00005 0.00005 -0.00011 51 15 H 1S 0.00139 0.00032 -0.00086 0.00046 -0.00013 52 16 H 1S -0.00353 -0.00109 0.00196 -0.00097 0.00061 53 17 H 1S -0.62834 -0.00739 0.00664 0.00250 0.00147 54 18 H 1S 0.00387 0.50694 0.43156 -0.23386 -0.68986 55 19 H 1S 0.01870 -0.01146 0.01275 0.00131 -0.00204 56 20 H 1S 0.00078 0.03315 -0.01813 -0.05000 0.01967 57 21 H 1S -0.00582 -0.00171 0.00327 -0.00168 0.00091 58 22 H 1S -0.00238 -0.00107 0.00181 -0.00143 0.00075 59 23 H 1S -0.00059 -0.00030 0.00037 0.00017 -0.00006 60 24 H 1S 0.00103 -0.00066 0.00026 0.00010 -0.00036 61 25 H 1S 0.00158 -0.00037 -0.00298 -0.00432 0.00415 62 26 H 1S -0.00115 0.00363 -0.00100 0.00500 -0.00980 63 27 H 1S -0.00349 0.51267 0.50310 0.39927 0.54686 64 28 H 1S 0.65383 -0.00109 0.00767 -0.00954 -0.00546 65 29 H 1S -0.00276 -0.00429 0.00512 -0.00031 0.00003 66 30 H 1S 0.00092 0.00439 -0.00685 -0.00192 0.00076 41 42 43 44 45 41 11 C 1S 1.08752 42 1PX 0.00764 1.08534 43 1PY -0.01030 -0.06712 1.01820 44 1PZ 0.04230 -0.03459 0.01023 1.05416 45 12 C 1S 0.20002 -0.23693 -0.23238 -0.29112 1.08735 46 1PX 0.23374 -0.15803 -0.23532 -0.27925 0.00093 47 1PY 0.27188 -0.26115 -0.18789 -0.31885 -0.04228 48 1PZ 0.25672 -0.25880 -0.28235 -0.24226 0.00336 49 13 H 1S -0.00054 0.00020 0.00021 0.00114 0.00301 50 14 H 1S -0.00008 -0.00014 0.00004 -0.00001 -0.00036 51 15 H 1S -0.00026 0.00029 0.00046 0.00077 0.00021 52 16 H 1S 0.00063 -0.00109 -0.00095 -0.00052 -0.00064 53 17 H 1S 0.03328 0.01523 0.04931 -0.02004 0.00449 54 18 H 1S 0.00355 -0.01065 -0.00392 0.00352 -0.01091 55 19 H 1S 0.51137 0.64452 -0.46087 0.29143 -0.01015 56 20 H 1S -0.00828 0.00200 -0.00583 0.00656 0.50510 57 21 H 1S -0.00056 0.00061 0.00012 -0.00103 -0.00513 58 22 H 1S -0.00051 0.00009 0.00004 0.00031 -0.00117 59 23 H 1S -0.00006 0.00018 -0.00028 -0.00071 -0.00253 60 24 H 1S -0.00126 0.00031 0.00189 0.00116 0.00011 61 25 H 1S -0.00142 -0.00225 0.00911 0.00996 0.50824 62 26 H 1S 0.50477 -0.50255 0.24562 0.63667 -0.00075 63 27 H 1S -0.01092 0.00130 -0.00270 0.01125 0.03693 64 28 H 1S -0.00173 0.00466 0.00527 -0.00276 0.00008 65 29 H 1S -0.00338 0.00413 0.00318 0.00318 0.01915 66 30 H 1S 0.01586 -0.01961 -0.01753 -0.01649 -0.00930 46 47 48 49 50 46 1PX 1.07511 47 1PY -0.00159 1.04715 48 1PZ -0.07881 -0.00231 1.05630 49 13 H 1S -0.00286 0.00260 -0.00304 0.86413 50 14 H 1S 0.00024 0.00047 -0.00035 -0.01184 0.86739 51 15 H 1S -0.00069 0.00012 0.00047 -0.01043 -0.00766 52 16 H 1S -0.00036 0.00033 -0.00171 0.01091 0.00370 53 17 H 1S -0.00169 0.00434 -0.00014 -0.00342 0.00020 54 18 H 1S -0.00633 -0.00904 -0.01436 0.00016 0.00007 55 19 H 1S -0.00352 -0.01089 0.00008 0.00028 -0.00002 56 20 H 1S -0.53432 -0.45549 0.46844 0.00060 0.00023 57 21 H 1S 0.00489 -0.00603 0.00535 0.01886 0.06098 58 22 H 1S 0.00129 -0.00264 0.00243 0.00319 0.01528 59 23 H 1S 0.00295 0.00187 -0.00212 0.00348 0.06318 60 24 H 1S -0.01218 0.00603 0.00138 -0.00141 0.01364 61 25 H 1S 0.52593 -0.50739 -0.42669 -0.00079 -0.00008 62 26 H 1S 0.00182 -0.00347 -0.00886 0.00037 0.00109 63 27 H 1S 0.03279 0.04030 0.03348 0.00031 -0.00002 64 28 H 1S 0.00107 -0.00142 0.00077 0.00912 0.00046 65 29 H 1S -0.01807 0.02134 -0.02072 -0.00069 0.00089 66 30 H 1S 0.00196 -0.01001 0.01322 -0.00118 0.00039 51 52 53 54 55 51 15 H 1S 0.87738 52 16 H 1S -0.00309 0.87414 53 17 H 1S -0.00202 0.00227 0.85891 54 18 H 1S 0.00005 0.00004 -0.01676 0.86842 55 19 H 1S 0.00003 -0.00015 -0.01058 -0.00287 0.87953 56 20 H 1S 0.00131 0.00545 0.00429 0.00479 0.01095 57 21 H 1S 0.00273 -0.00280 0.01422 -0.00005 0.00000 58 22 H 1S -0.00268 -0.01143 0.00286 -0.00007 -0.00014 59 23 H 1S 0.01676 -0.00729 0.00070 -0.00010 0.00001 60 24 H 1S -0.00736 0.01661 0.00002 0.00008 0.00073 61 25 H 1S -0.00114 -0.00017 0.00074 0.00961 -0.01729 62 26 H 1S 0.00003 -0.00027 0.00585 0.06296 0.01575 63 27 H 1S -0.00019 0.00121 0.01127 0.01533 -0.00660 64 28 H 1S 0.00182 -0.00152 0.02153 0.05807 0.00108 65 29 H 1S 0.00171 -0.01449 0.01185 -0.00018 0.00438 66 30 H 1S 0.00361 0.00132 -0.00054 0.00507 -0.00517 56 57 58 59 60 56 20 H 1S 0.86568 57 21 H 1S 0.00041 0.85782 58 22 H 1S -0.00001 -0.01340 0.87835 59 23 H 1S 0.00077 0.01071 -0.00761 0.86926 60 24 H 1S 0.05138 0.00140 0.00413 0.06281 0.86000 61 25 H 1S 0.01847 0.00148 0.00132 0.00107 -0.00219 62 26 H 1S -0.01745 -0.00056 -0.00020 0.00027 0.00525 63 27 H 1S -0.01000 0.00074 0.00062 0.00016 -0.00017 64 28 H 1S 0.00371 -0.00979 -0.00170 -0.00065 0.00064 65 29 H 1S 0.00720 0.00261 -0.00036 0.01153 0.06227 66 30 H 1S 0.04543 0.01127 0.00155 -0.00058 0.00463 61 62 63 64 65 61 25 H 1S 0.87312 62 26 H 1S 0.05840 0.86599 63 27 H 1S 0.00055 -0.00333 0.87809 64 28 H 1S 0.00408 0.00986 -0.01710 0.85939 65 29 H 1S -0.00237 -0.00011 0.00089 -0.00572 0.87339 66 30 H 1S -0.02183 0.00176 0.00435 0.00142 -0.00421 66 66 30 H 1S 0.87366 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10280 2 1PX 0.00000 0.97292 3 1PY 0.00000 0.00000 0.99120 4 1PZ 0.00000 0.00000 0.00000 1.05130 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10780 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96114 7 1PY 0.00000 0.96675 8 1PZ 0.00000 0.00000 1.02490 9 3 C 1S 0.00000 0.00000 0.00000 1.07696 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03492 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05559 12 1PZ 0.00000 1.08558 13 4 C 1S 0.00000 0.00000 1.08786 14 1PX 0.00000 0.00000 0.00000 1.08941 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99874 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06391 17 5 C 1S 0.00000 1.08730 18 1PX 0.00000 0.00000 1.03245 19 1PY 0.00000 0.00000 0.00000 1.00348 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12522 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08717 22 1PX 0.00000 1.02458 23 1PY 0.00000 0.00000 1.06142 24 1PZ 0.00000 0.00000 0.00000 1.09165 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.10261 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.97363 27 1PY 0.00000 0.98666 28 1PZ 0.00000 0.00000 1.05204 29 8 C 1S 0.00000 0.00000 0.00000 1.10809 30 1PX 0.00000 0.00000 0.00000 0.00000 0.95917 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.96277 32 1PZ 0.00000 1.01612 33 9 C 1S 0.00000 0.00000 1.07752 34 1PX 0.00000 0.00000 0.00000 1.01099 35 1PY 0.00000 0.00000 0.00000 0.00000 1.04699 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.12286 37 10 C 1S 0.00000 1.08734 38 1PX 0.00000 0.00000 1.03138 39 1PY 0.00000 0.00000 0.00000 1.01042 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.11059 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 11 C 1S 1.08752 42 1PX 0.00000 1.08534 43 1PY 0.00000 0.00000 1.01820 44 1PZ 0.00000 0.00000 0.00000 1.05416 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 1.08735 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.07511 47 1PY 0.00000 1.04715 48 1PZ 0.00000 0.00000 1.05630 49 13 H 1S 0.00000 0.00000 0.00000 0.86413 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.86739 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 15 H 1S 0.87738 52 16 H 1S 0.00000 0.87414 53 17 H 1S 0.00000 0.00000 0.85891 54 18 H 1S 0.00000 0.00000 0.00000 0.86842 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.87953 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 20 H 1S 0.86568 57 21 H 1S 0.00000 0.85782 58 22 H 1S 0.00000 0.00000 0.87835 59 23 H 1S 0.00000 0.00000 0.00000 0.86926 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.86000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.87312 62 26 H 1S 0.00000 0.86599 63 27 H 1S 0.00000 0.00000 0.87809 64 28 H 1S 0.00000 0.00000 0.00000 0.85939 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87339 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87366 Gross orbital populations: 1 1 1 C 1S 1.10280 2 1PX 0.97292 3 1PY 0.99120 4 1PZ 1.05130 5 2 C 1S 1.10780 6 1PX 0.96114 7 1PY 0.96675 8 1PZ 1.02490 9 3 C 1S 1.07696 10 1PX 1.03492 11 1PY 1.05559 12 1PZ 1.08558 13 4 C 1S 1.08786 14 1PX 1.08941 15 1PY 0.99874 16 1PZ 1.06391 17 5 C 1S 1.08730 18 1PX 1.03245 19 1PY 1.00348 20 1PZ 1.12522 21 6 C 1S 1.08717 22 1PX 1.02458 23 1PY 1.06142 24 1PZ 1.09165 25 7 C 1S 1.10261 26 1PX 0.97363 27 1PY 0.98666 28 1PZ 1.05204 29 8 C 1S 1.10809 30 1PX 0.95917 31 1PY 0.96277 32 1PZ 1.01612 33 9 C 1S 1.07752 34 1PX 1.01099 35 1PY 1.04699 36 1PZ 1.12286 37 10 C 1S 1.08734 38 1PX 1.03138 39 1PY 1.01042 40 1PZ 1.11059 41 11 C 1S 1.08752 42 1PX 1.08534 43 1PY 1.01820 44 1PZ 1.05416 45 12 C 1S 1.08735 46 1PX 1.07511 47 1PY 1.04715 48 1PZ 1.05630 49 13 H 1S 0.86413 50 14 H 1S 0.86739 51 15 H 1S 0.87738 52 16 H 1S 0.87414 53 17 H 1S 0.85891 54 18 H 1S 0.86842 55 19 H 1S 0.87953 56 20 H 1S 0.86568 57 21 H 1S 0.85782 58 22 H 1S 0.87835 59 23 H 1S 0.86926 60 24 H 1S 0.86000 61 25 H 1S 0.87312 62 26 H 1S 0.86599 63 27 H 1S 0.87809 64 28 H 1S 0.85939 65 29 H 1S 0.87339 66 30 H 1S 0.87366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118214 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.060587 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239921 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.248453 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264812 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114940 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.046145 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.239735 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245228 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.265915 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.864132 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867390 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.877384 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.874137 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858910 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868424 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.879527 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865677 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857822 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.878355 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869257 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859997 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.873121 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.865987 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878089 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859385 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873392 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873663 Mulliken charges: 1 1 C -0.118214 2 C -0.060587 3 C -0.253042 4 C -0.239921 5 C -0.248453 6 C -0.264812 7 C -0.114940 8 C -0.046145 9 C -0.258356 10 C -0.239735 11 C -0.245228 12 C -0.265915 13 H 0.135868 14 H 0.132610 15 H 0.122616 16 H 0.125863 17 H 0.141090 18 H 0.131576 19 H 0.120473 20 H 0.134323 21 H 0.142178 22 H 0.121645 23 H 0.130743 24 H 0.140003 25 H 0.126879 26 H 0.134013 27 H 0.121911 28 H 0.140615 29 H 0.126608 30 H 0.126337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008393 2 C -0.060587 3 C 0.025003 4 C 0.014334 5 C 0.004907 6 C 0.001053 7 C 0.011397 8 C -0.046145 9 C 0.023348 10 C 0.013751 11 C 0.009258 12 C -0.004714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0146 Y= -0.0708 Z= 0.5831 Tot= 0.5875 N-N= 4.195757017010D+02 E-N=-7.552365266541D+02 KE=-4.370026381214D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117215 -1.182423 2 O -1.054504 -1.124068 3 O -1.004968 -1.063074 4 O -0.965169 -1.034815 5 O -0.932178 -1.001081 6 O -0.859480 -0.922265 7 O -0.816368 -0.872612 8 O -0.798931 -0.852341 9 O -0.734655 -0.798604 10 O -0.705132 -0.770699 11 O -0.686065 -0.749456 12 O -0.605827 -0.653411 13 O -0.600941 -0.633005 14 O -0.590318 -0.636841 15 O -0.559988 -0.600970 16 O -0.544415 -0.592755 17 O -0.524106 -0.571583 18 O -0.517271 -0.559739 19 O -0.510393 -0.558283 20 O -0.507637 -0.534285 21 O -0.474708 -0.509942 22 O -0.467689 -0.515980 23 O -0.461072 -0.502830 24 O -0.451637 -0.478866 25 O -0.440155 -0.490200 26 O -0.435224 -0.493850 27 O -0.426841 -0.482028 28 O -0.418068 -0.477972 29 O -0.406343 -0.473891 30 O -0.401287 -0.454556 31 O -0.388154 -0.434796 32 O -0.370958 -0.419097 33 O -0.321240 -0.403815 34 V 0.058466 -0.304674 35 V 0.133711 -0.246628 36 V 0.136979 -0.244534 37 V 0.151285 -0.220993 38 V 0.156931 -0.222546 39 V 0.159464 -0.206730 40 V 0.162548 -0.226621 41 V 0.165771 -0.232841 42 V 0.169752 -0.220831 43 V 0.177404 -0.234620 44 V 0.179922 -0.220820 45 V 0.184389 -0.244507 46 V 0.192758 -0.243795 47 V 0.199162 -0.236898 48 V 0.210490 -0.274867 49 V 0.212328 -0.258778 50 V 0.214284 -0.262714 51 V 0.217565 -0.257761 52 V 0.223483 -0.254208 53 V 0.225361 -0.253731 54 V 0.226120 -0.252995 55 V 0.229503 -0.254466 56 V 0.231345 -0.246440 57 V 0.234144 -0.269005 58 V 0.238432 -0.275350 59 V 0.239102 -0.280429 60 V 0.241506 -0.273944 61 V 0.241985 -0.273642 62 V 0.242944 -0.269487 63 V 0.244047 -0.263060 64 V 0.245758 -0.264579 65 V 0.251815 -0.250828 66 V 0.253800 -0.234675 Total kinetic energy from orbitals=-4.370026381214D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C12H18|TYY15|22-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,0.8453387481,1.4500499827,0.2336392 355|C,-0.0105778034,2.0848494431,-0.8751636848|C,0.5773933648,2.727803 9706,-2.0613002928|C,1.6909664341,1.8009699303,-2.6025599933|C,2.63583 8805,1.2930262093,-1.4976320796|C,1.8931920981,0.530802473,-0.38165928 17|C,-0.518283891,0.8830031579,0.7948309605|C,-1.1693750629,1.59773499 58,-0.4017358379|C,-2.5810399998,1.4219824581,-0.7803916836|C,-3.09375 49774,0.1079002767,-0.1482020307|C,-1.9988822542,-0.9735736273,-0.1155 261622|C,-0.8142663681,-0.6136774346,0.8063360999|H,-0.1793886836,2.91 70570896,-2.8461571741|H,1.2223300271,0.934972946,-3.1089097169|H,3.40 33132984,0.6351379316,-1.9454515581|H,2.6067757214,0.1786588056,0.3834 759649|H,-3.1973161242,2.2781559616,-0.4410240659|H,-3.4451106651,0.30 69125743,0.8818583151|H,-2.4362804502,-1.9355301969,0.2076097764|H,0.0 778386356,-1.1901399208,0.4950724547|H,1.001180204,3.7170688894,-1.792 4064787|H,2.274028224,2.3361173432,-3.3734087346|H,3.1812069566,2.1495 383903,-1.0570318006|H,1.4127524501,-0.3754126366,-0.8003312522|H,-1.0 365156519,-0.937660624,1.8401317593|H,-1.6211268282,-1.133602195,-1.14 45503626|H,-3.9691875322,-0.2606284207,-0.7114680705|H,-2.6860334807,1 .3880049732,-1.8835656813|H,1.31041522,2.1719483175,0.9248710268|H,-0. 7719005045,1.3336603562,1.7700432591||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0083703|RMSD=5.072e-009|RMSF=1.193e-005|Dipole=0.0126774,-0.17 10869,-0.1549237|PG=C01 [X(C12H18)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:24:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8453387481,1.4500499827,0.2336392355 C,0,-0.0105778034,2.0848494431,-0.8751636848 C,0,0.5773933648,2.7278039706,-2.0613002928 C,0,1.6909664341,1.8009699303,-2.6025599933 C,0,2.635838805,1.2930262093,-1.4976320796 C,0,1.8931920981,0.530802473,-0.3816592817 C,0,-0.518283891,0.8830031579,0.7948309605 C,0,-1.1693750629,1.5977349958,-0.4017358379 C,0,-2.5810399998,1.4219824581,-0.7803916836 C,0,-3.0937549774,0.1079002767,-0.1482020307 C,0,-1.9988822542,-0.9735736273,-0.1155261622 C,0,-0.8142663681,-0.6136774346,0.8063360999 H,0,-0.1793886836,2.9170570896,-2.8461571741 H,0,1.2223300271,0.934972946,-3.1089097169 H,0,3.4033132984,0.6351379316,-1.9454515581 H,0,2.6067757214,0.1786588056,0.3834759649 H,0,-3.1973161242,2.2781559616,-0.4410240659 H,0,-3.4451106651,0.3069125743,0.8818583151 H,0,-2.4362804502,-1.9355301969,0.2076097764 H,0,0.0778386356,-1.1901399208,0.4950724547 H,0,1.001180204,3.7170688894,-1.7924064787 H,0,2.274028224,2.3361173432,-3.3734087346 H,0,3.1812069566,2.1495383903,-1.0570318006 H,0,1.4127524501,-0.3754126366,-0.8003312522 H,0,-1.0365156519,-0.937660624,1.8401317593 H,0,-1.6211268282,-1.133602195,-1.1445503626 H,0,-3.9691875322,-0.2606284207,-0.7114680705 H,0,-2.6860334807,1.3880049732,-1.8835656813 H,0,1.31041522,2.1719483175,0.9248710268 H,0,-0.7719005045,1.3336603562,1.7700432591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5237 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5799 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4717 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3432 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5466 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.1066 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1093 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.54 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1072 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.1048 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.542 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.1056 calculate D2E/DX2 analytically ! ! R15 R(5,23) 1.1069 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.1039 calculate D2E/DX2 analytically ! ! R17 R(6,24) 1.1079 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5384 calculate D2E/DX2 analytically ! ! R19 R(7,12) 1.5257 calculate D2E/DX2 analytically ! ! R20 R(7,30) 1.1038 calculate D2E/DX2 analytically ! ! R21 R(8,9) 1.4721 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5458 calculate D2E/DX2 analytically ! ! R23 R(9,17) 1.1082 calculate D2E/DX2 analytically ! ! R24 R(9,28) 1.1087 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.5393 calculate D2E/DX2 analytically ! ! R26 R(10,18) 1.1064 calculate D2E/DX2 analytically ! ! R27 R(10,27) 1.1043 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5436 calculate D2E/DX2 analytically ! ! R29 R(11,19) 1.105 calculate D2E/DX2 analytically ! ! R30 R(11,26) 1.1078 calculate D2E/DX2 analytically ! ! R31 R(12,20) 1.1068 calculate D2E/DX2 analytically ! ! R32 R(12,25) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.9153 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 85.6346 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 114.6195 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.3651 calculate D2E/DX2 analytically ! ! A5 A(6,1,29) 110.987 calculate D2E/DX2 analytically ! ! A6 A(7,1,29) 112.114 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.6201 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 94.3777 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 141.9197 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.9326 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 111.908 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 110.2953 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 110.2842 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 110.1322 calculate D2E/DX2 analytically ! ! A15 A(13,3,21) 106.3004 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8501 calculate D2E/DX2 analytically ! ! A17 A(3,4,14) 108.9051 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 109.5053 calculate D2E/DX2 analytically ! ! A19 A(5,4,14) 109.2582 calculate D2E/DX2 analytically ! ! A20 A(5,4,22) 109.6681 calculate D2E/DX2 analytically ! ! A21 A(14,4,22) 106.4481 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.7546 calculate D2E/DX2 analytically ! ! A23 A(4,5,15) 109.3632 calculate D2E/DX2 analytically ! ! A24 A(4,5,23) 109.4311 calculate D2E/DX2 analytically ! ! A25 A(6,5,15) 109.4697 calculate D2E/DX2 analytically ! ! A26 A(6,5,23) 109.3724 calculate D2E/DX2 analytically ! ! A27 A(15,5,23) 106.24 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 108.9798 calculate D2E/DX2 analytically ! ! A29 A(1,6,16) 110.9223 calculate D2E/DX2 analytically ! ! A30 A(1,6,24) 110.3573 calculate D2E/DX2 analytically ! ! A31 A(5,6,16) 110.363 calculate D2E/DX2 analytically ! ! A32 A(5,6,24) 109.8579 calculate D2E/DX2 analytically ! ! A33 A(16,6,24) 106.3394 calculate D2E/DX2 analytically ! ! A34 A(1,7,8) 85.5411 calculate D2E/DX2 analytically ! ! A35 A(1,7,12) 121.4811 calculate D2E/DX2 analytically ! ! A36 A(1,7,30) 111.4447 calculate D2E/DX2 analytically ! ! A37 A(8,7,12) 112.3044 calculate D2E/DX2 analytically ! ! A38 A(8,7,30) 113.5945 calculate D2E/DX2 analytically ! ! A39 A(12,7,30) 110.4422 calculate D2E/DX2 analytically ! ! A40 A(2,8,7) 94.4454 calculate D2E/DX2 analytically ! ! A41 A(2,8,9) 141.2538 calculate D2E/DX2 analytically ! ! A42 A(7,8,9) 123.3992 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 108.3229 calculate D2E/DX2 analytically ! ! A44 A(8,9,17) 111.2406 calculate D2E/DX2 analytically ! ! A45 A(8,9,28) 110.5129 calculate D2E/DX2 analytically ! ! A46 A(10,9,17) 110.3103 calculate D2E/DX2 analytically ! ! A47 A(10,9,28) 110.456 calculate D2E/DX2 analytically ! ! A48 A(17,9,28) 106.006 calculate D2E/DX2 analytically ! ! A49 A(9,10,11) 111.7178 calculate D2E/DX2 analytically ! ! A50 A(9,10,18) 109.4625 calculate D2E/DX2 analytically ! ! A51 A(9,10,27) 109.7579 calculate D2E/DX2 analytically ! ! A52 A(11,10,18) 109.4205 calculate D2E/DX2 analytically ! ! A53 A(11,10,27) 109.8912 calculate D2E/DX2 analytically ! ! A54 A(18,10,27) 106.4487 calculate D2E/DX2 analytically ! ! A55 A(10,11,12) 113.2496 calculate D2E/DX2 analytically ! ! A56 A(10,11,19) 109.6502 calculate D2E/DX2 analytically ! ! A57 A(10,11,26) 108.9245 calculate D2E/DX2 analytically ! ! A58 A(12,11,19) 109.3962 calculate D2E/DX2 analytically ! ! A59 A(12,11,26) 109.071 calculate D2E/DX2 analytically ! ! A60 A(19,11,26) 106.3111 calculate D2E/DX2 analytically ! ! A61 A(7,12,11) 111.9067 calculate D2E/DX2 analytically ! ! A62 A(7,12,20) 110.6363 calculate D2E/DX2 analytically ! ! A63 A(7,12,25) 109.4759 calculate D2E/DX2 analytically ! ! A64 A(11,12,20) 109.2189 calculate D2E/DX2 analytically ! ! A65 A(11,12,25) 109.6172 calculate D2E/DX2 analytically ! ! A66 A(20,12,25) 105.7999 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -48.9297 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 121.5728 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.7697 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2672 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 76.877 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,8) -112.6205 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 50.2454 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,16) 171.9429 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,24) -70.4694 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 147.4856 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,16) -90.8169 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,24) 26.7708 calculate D2E/DX2 analytically ! ! D13 D(29,1,6,5) -77.6013 calculate D2E/DX2 analytically ! ! D14 D(29,1,6,16) 44.0963 calculate D2E/DX2 analytically ! ! D15 D(29,1,6,24) 161.6839 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,8) 0.2333 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,12) 113.7259 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,30) -113.3891 calculate D2E/DX2 analytically ! ! D19 D(6,1,7,8) -110.4715 calculate D2E/DX2 analytically ! ! D20 D(6,1,7,12) 3.021 calculate D2E/DX2 analytically ! ! D21 D(6,1,7,30) 135.9061 calculate D2E/DX2 analytically ! ! D22 D(29,1,7,8) 115.0653 calculate D2E/DX2 analytically ! ! D23 D(29,1,7,12) -131.4422 calculate D2E/DX2 analytically ! ! D24 D(29,1,7,30) 1.4429 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 45.4923 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,13) 167.0185 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,21) -74.8648 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -119.0366 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,13) 2.4895 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,21) 120.6063 calculate D2E/DX2 analytically ! ! D31 D(1,2,8,7) 0.2744 calculate D2E/DX2 analytically ! ! D32 D(1,2,8,9) -167.9784 calculate D2E/DX2 analytically ! ! D33 D(3,2,8,7) 167.252 calculate D2E/DX2 analytically ! ! D34 D(3,2,8,9) -1.0008 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,5) -47.1038 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,14) 74.4055 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,22) -169.5655 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,5) -169.6315 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,14) -48.1222 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,22) 67.9069 calculate D2E/DX2 analytically ! ! D41 D(21,3,4,5) 73.3556 calculate D2E/DX2 analytically ! ! D42 D(21,3,4,14) -165.1351 calculate D2E/DX2 analytically ! ! D43 D(21,3,4,22) -49.106 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) 57.7071 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,15) 179.7472 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,23) -64.2569 calculate D2E/DX2 analytically ! ! D47 D(14,4,5,6) -63.6022 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,15) 58.4379 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,23) 174.4338 calculate D2E/DX2 analytically ! ! D50 D(22,4,5,6) -179.9225 calculate D2E/DX2 analytically ! ! D51 D(22,4,5,15) -57.8824 calculate D2E/DX2 analytically ! ! D52 D(22,4,5,23) 58.1135 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -58.3954 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,16) 179.5681 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,24) 62.6253 calculate D2E/DX2 analytically ! ! D56 D(15,5,6,1) 179.6246 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,16) 57.5881 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,24) -59.3547 calculate D2E/DX2 analytically ! ! D59 D(23,5,6,1) 63.6018 calculate D2E/DX2 analytically ! ! D60 D(23,5,6,16) -58.4347 calculate D2E/DX2 analytically ! ! D61 D(23,5,6,24) -175.3776 calculate D2E/DX2 analytically ! ! D62 D(1,7,8,2) -0.2672 calculate D2E/DX2 analytically ! ! D63 D(1,7,8,9) 170.9535 calculate D2E/DX2 analytically ! ! D64 D(12,7,8,2) -122.555 calculate D2E/DX2 analytically ! ! D65 D(12,7,8,9) 48.6656 calculate D2E/DX2 analytically ! ! D66 D(30,7,8,2) 111.2085 calculate D2E/DX2 analytically ! ! D67 D(30,7,8,9) -77.5708 calculate D2E/DX2 analytically ! ! D68 D(1,7,12,11) -115.3776 calculate D2E/DX2 analytically ! ! D69 D(1,7,12,20) 6.6662 calculate D2E/DX2 analytically ! ! D70 D(1,7,12,25) 122.8842 calculate D2E/DX2 analytically ! ! D71 D(8,7,12,11) -16.5963 calculate D2E/DX2 analytically ! ! D72 D(8,7,12,20) 105.4475 calculate D2E/DX2 analytically ! ! D73 D(8,7,12,25) -138.3345 calculate D2E/DX2 analytically ! ! D74 D(30,7,12,11) 111.3272 calculate D2E/DX2 analytically ! ! D75 D(30,7,12,20) -126.629 calculate D2E/DX2 analytically ! ! D76 D(30,7,12,25) -10.411 calculate D2E/DX2 analytically ! ! D77 D(2,8,9,10) 146.1465 calculate D2E/DX2 analytically ! ! D78 D(2,8,9,17) -92.4535 calculate D2E/DX2 analytically ! ! D79 D(2,8,9,28) 25.0166 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,10) -19.782 calculate D2E/DX2 analytically ! ! D81 D(7,8,9,17) 101.618 calculate D2E/DX2 analytically ! ! D82 D(7,8,9,28) -140.9118 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,11) -35.2741 calculate D2E/DX2 analytically ! ! D84 D(8,9,10,18) 86.0816 calculate D2E/DX2 analytically ! ! D85 D(8,9,10,27) -157.4289 calculate D2E/DX2 analytically ! ! D86 D(17,9,10,11) -157.2459 calculate D2E/DX2 analytically ! ! D87 D(17,9,10,18) -35.8902 calculate D2E/DX2 analytically ! ! D88 D(17,9,10,27) 80.5993 calculate D2E/DX2 analytically ! ! D89 D(28,9,10,11) 85.8908 calculate D2E/DX2 analytically ! ! D90 D(28,9,10,18) -152.7535 calculate D2E/DX2 analytically ! ! D91 D(28,9,10,27) -36.2639 calculate D2E/DX2 analytically ! ! D92 D(9,10,11,12) 65.4552 calculate D2E/DX2 analytically ! ! D93 D(9,10,11,19) -172.0508 calculate D2E/DX2 analytically ! ! D94 D(9,10,11,26) -56.0946 calculate D2E/DX2 analytically ! ! D95 D(18,10,11,12) -55.9248 calculate D2E/DX2 analytically ! ! D96 D(18,10,11,19) 66.5691 calculate D2E/DX2 analytically ! ! D97 D(18,10,11,26) -177.4746 calculate D2E/DX2 analytically ! ! D98 D(27,10,11,12) -172.4665 calculate D2E/DX2 analytically ! ! D99 D(27,10,11,19) -49.9726 calculate D2E/DX2 analytically ! ! D100 D(27,10,11,26) 65.9837 calculate D2E/DX2 analytically ! ! D101 D(10,11,12,7) -34.9559 calculate D2E/DX2 analytically ! ! D102 D(10,11,12,20) -157.8079 calculate D2E/DX2 analytically ! ! D103 D(10,11,12,25) 86.7011 calculate D2E/DX2 analytically ! ! D104 D(19,11,12,7) -157.5909 calculate D2E/DX2 analytically ! ! D105 D(19,11,12,20) 79.5571 calculate D2E/DX2 analytically ! ! D106 D(19,11,12,25) -35.9339 calculate D2E/DX2 analytically ! ! D107 D(26,11,12,7) 86.5116 calculate D2E/DX2 analytically ! ! D108 D(26,11,12,20) -36.3404 calculate D2E/DX2 analytically ! ! D109 D(26,11,12,25) -151.8314 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 0.845339 1.450050 0.233639 2 6 0 -0.010578 2.084849 -0.875164 3 6 0 0.577393 2.727804 -2.061300 4 6 0 1.690966 1.800970 -2.602560 5 6 0 2.635839 1.293026 -1.497632 6 6 0 1.893192 0.530802 -0.381659 7 6 0 -0.518284 0.883003 0.794831 8 6 0 -1.169375 1.597735 -0.401736 9 6 0 -2.581040 1.421982 -0.780392 10 6 0 -3.093755 0.107900 -0.148202 11 6 0 -1.998882 -0.973574 -0.115526 12 6 0 -0.814266 -0.613677 0.806336 13 1 0 -0.179389 2.917057 -2.846157 14 1 0 1.222330 0.934973 -3.108910 15 1 0 3.403313 0.635138 -1.945452 16 1 0 2.606776 0.178659 0.383476 17 1 0 -3.197316 2.278156 -0.441024 18 1 0 -3.445111 0.306913 0.881858 19 1 0 -2.436280 -1.935530 0.207610 20 1 0 0.077839 -1.190140 0.495072 21 1 0 1.001180 3.717069 -1.792406 22 1 0 2.274028 2.336117 -3.373409 23 1 0 3.181207 2.149538 -1.057032 24 1 0 1.412752 -0.375413 -0.800331 25 1 0 -1.036516 -0.937661 1.840132 26 1 0 -1.621127 -1.133602 -1.144550 27 1 0 -3.969188 -0.260628 -0.711468 28 1 0 -2.686033 1.388005 -1.883566 29 1 0 1.310415 2.171948 0.924871 30 1 0 -0.771901 1.333660 1.770043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537858 0.000000 3 C 2.640303 1.471741 0.000000 4 C 2.980312 2.441258 1.546618 0.000000 5 C 2.495566 2.831602 2.571674 1.540018 0.000000 6 C 1.523681 2.506581 3.062570 2.566441 1.542046 7 C 1.579856 2.119217 3.572294 4.155203 3.920714 8 C 2.117684 1.343215 2.661280 3.614759 3.971585 9 C 3.573390 2.656247 3.649876 4.659825 5.267531 10 C 4.178951 3.734004 4.899099 5.637723 6.004476 11 C 3.753060 3.726172 4.911561 5.243893 5.341192 12 C 2.709473 3.279543 4.617960 4.871066 4.565853 13 H 3.561927 2.146132 1.106588 2.191625 3.518736 14 H 3.402949 2.798553 2.174321 1.107231 2.173114 15 H 3.457709 3.860289 3.518309 2.173267 1.105611 16 H 2.177509 3.473942 4.073508 3.519519 2.186602 17 H 4.181386 3.221979 4.132301 5.366121 6.009376 18 H 4.487194 4.247847 5.541068 6.383782 6.603964 19 H 4.715067 4.818702 5.998072 6.236398 6.249626 20 H 2.761885 3.551186 4.704772 4.598287 4.084158 21 H 3.044425 2.128175 1.109299 2.191709 2.938534 22 H 3.979581 3.394671 2.180279 1.104786 2.176576 23 H 2.758876 3.197616 2.850051 2.175080 1.106873 24 H 2.173331 2.843301 3.452220 2.839379 2.183084 25 H 3.438511 4.190578 5.591199 5.888698 5.440847 26 H 3.828592 3.608998 4.537001 4.659127 4.912733 27 H 5.196086 4.604200 5.605727 6.313775 6.830686 28 H 4.117887 2.942878 3.532224 4.454842 5.336693 29 H 1.102377 2.234443 3.124662 3.567242 2.897891 30 H 2.233729 2.853247 4.294581 5.040213 4.721445 6 7 8 9 10 6 C 0.000000 7 C 2.706176 0.000000 8 C 3.243157 1.538354 0.000000 9 C 4.579513 2.650809 1.472096 0.000000 10 C 5.010288 2.850114 2.446860 1.545753 0.000000 11 C 4.181174 2.543187 2.716915 2.553359 1.539285 12 C 3.170410 1.525710 2.544776 3.127796 2.574468 13 H 4.007936 4.184378 2.948878 3.502937 4.864551 14 H 2.837482 4.274533 3.672642 4.486067 5.298908 15 H 2.176419 4.790565 4.921294 6.147274 6.761655 16 H 1.103920 3.229754 4.109702 5.460208 5.725709 17 H 5.382383 3.263587 2.139407 1.108151 2.192368 18 H 5.490362 2.984254 2.914242 2.180155 1.106382 19 H 5.017406 3.459432 3.802672 3.502855 2.175887 20 H 2.650624 2.177875 3.183089 3.939496 3.486792 21 H 3.596969 4.127287 3.337192 4.373088 5.700702 22 H 3.514934 5.223291 4.607936 5.579522 6.646804 23 H 2.176101 4.326631 4.434125 5.814581 6.661036 24 H 1.107851 2.803044 3.274076 4.379658 4.579025 25 H 3.959284 2.162414 3.387012 3.849755 3.046129 26 H 3.962661 3.007351 2.866366 2.754098 2.168565 27 H 5.924747 3.935170 3.374670 2.182403 1.104294 28 H 4.894878 3.482524 2.130741 1.108680 2.194628 29 H 2.177156 2.241078 2.870360 4.314371 4.980813 30 H 3.518114 1.103835 2.223589 3.128179 3.251640 11 12 13 14 15 11 C 0.000000 12 C 1.543590 0.000000 13 H 5.089588 5.119557 0.000000 14 H 4.793652 4.677092 2.441826 0.000000 15 H 5.926238 5.188435 4.342140 2.490025 0.000000 16 H 4.773754 3.536967 5.068734 3.832161 2.503348 17 H 3.480796 3.949371 3.911617 5.334325 6.966428 18 H 2.173936 2.788285 5.601419 6.172981 7.416355 19 H 1.105031 2.176396 6.161709 5.711788 6.733859 20 H 2.175431 1.106818 5.300854 4.337586 4.510718 21 H 5.815018 5.366999 1.773176 3.085797 3.910494 22 H 6.310754 5.975711 2.575799 1.771788 2.491521 23 H 6.121567 5.203010 3.883768 3.085866 1.769754 24 H 3.530723 2.756404 4.190546 2.661373 2.508953 25 H 2.179917 1.105935 6.128199 5.753447 6.042882 26 H 1.107790 2.174236 4.624058 4.027773 5.386546 27 H 2.178426 3.518792 5.386758 5.842007 7.528538 28 H 3.029058 3.840028 3.089960 4.120924 6.136023 29 H 4.682754 3.505429 4.122542 4.220101 3.870499 30 H 3.222450 2.173166 4.916047 5.285839 5.632517 16 17 18 19 20 16 H 0.000000 17 H 6.226971 0.000000 18 H 6.073727 2.386885 0.000000 19 H 5.471119 4.330710 2.549686 0.000000 20 H 2.877775 4.861275 3.847329 2.637999 0.000000 21 H 4.453397 4.639405 6.208894 6.911445 5.492342 22 H 4.345058 6.207886 7.411715 7.297786 5.676521 23 H 2.507868 6.409490 7.145813 7.059977 4.815950 24 H 1.770335 5.331347 5.185958 4.273753 2.030726 25 H 4.079410 4.496021 2.875514 2.370699 1.764856 26 H 4.683167 3.823534 3.083558 1.770848 2.361788 27 H 6.680956 2.667274 1.770720 2.449450 4.324136 28 H 5.883521 1.770510 3.064723 3.934625 4.465841 29 H 2.438619 4.711326 5.108350 5.605673 3.606606 30 H 3.830411 3.415191 2.998189 3.987351 2.952486 21 22 23 24 25 21 H 0.000000 22 H 2.454941 0.000000 23 H 2.783962 2.494672 0.000000 24 H 4.231077 3.836003 3.093332 0.000000 25 H 6.246122 6.989873 5.976081 3.645145 0.000000 26 H 5.552047 5.672653 5.817996 3.146071 3.047703 27 H 6.457171 7.266826 7.553573 5.383897 3.945833 28 H 4.362155 5.265051 5.973910 4.591632 4.689942 29 H 3.141118 4.408028 2.725491 3.078286 4.001931 30 H 4.638480 6.061163 4.927988 3.781595 2.287757 26 27 28 29 30 26 H 0.000000 27 H 2.542250 0.000000 28 H 2.835255 2.395473 0.000000 29 H 4.878843 6.038977 4.947068 0.000000 30 H 3.911959 4.349977 4.125011 2.398558 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 -0.778742 -0.698082 -0.964431 2 6 0 -0.642286 0.777596 -0.553625 3 6 0 -1.791989 1.592612 -0.129417 4 6 0 -2.628102 0.754881 0.866148 5 6 0 -2.887387 -0.679839 0.370159 6 6 0 -1.586198 -1.455693 0.082300 7 6 0 0.800948 -0.720358 -0.958954 8 6 0 0.700732 0.757264 -0.542873 9 6 0 1.857650 1.556894 -0.107902 10 6 0 2.981369 0.588868 0.327452 11 6 0 2.415932 -0.672298 1.005051 12 6 0 1.582515 -1.554702 0.051400 13 1 0 -1.473715 2.542301 0.341039 14 1 0 -2.096512 0.715312 1.836615 15 1 0 -3.483143 -1.226366 1.124320 16 1 0 -1.817186 -2.478645 -0.262450 17 1 0 2.215038 2.220703 -0.920079 18 1 0 3.578088 0.295266 -0.556746 19 1 0 3.243713 -1.269577 1.428288 20 1 0 0.897777 -2.188627 0.646646 21 1 0 -2.410413 1.871813 -1.006995 22 1 0 -3.590871 1.261923 1.057294 23 1 0 -3.505433 -0.646166 -0.547475 24 1 0 -0.999707 -1.566337 1.015638 25 1 0 2.249922 -2.254147 -0.485665 26 1 0 1.783060 -0.366937 1.861455 27 1 0 3.674156 1.105993 1.014540 28 1 0 1.575082 2.224754 0.730722 29 1 0 -1.192524 -0.857445 -1.973699 30 1 0 1.206016 -0.866676 -1.975302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7524308 0.7061978 0.5973672 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.471608240954 -1.319183653429 -1.822510273241 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 -1.213743787468 1.469443449232 -1.046198693033 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 -3.386367757591 3.009600734723 -0.244562290639 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 -4.966393515746 1.426519030767 1.636782817348 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.456370345521 -1.284709407062 0.699498663078 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.997479627176 -2.750860486986 0.155524003810 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 1.513572170994 -1.361280053447 -1.812160508091 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 1.324191828603 1.431020891648 -1.025881398255 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 33 - 36 3.510449016001 2.942103704990 -0.203904878763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 37 - 40 5.633970026951 1.112798640701 0.618794234928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 41 - 44 4.565448914546 -1.270459686338 1.899271774059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 45 - 48 2.990519827487 -2.937960433276 0.097131635085 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 49 - 49 -2.784917576210 4.804252645860 0.644470981369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 50 - 50 -3.961832691272 1.351743868494 3.470699968410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 51 - 51 -6.582186477083 -2.317495351798 2.124657084107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 52 - 52 -3.433983161034 -4.683959648457 -0.495959008729 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 53 - 53 4.185816055432 4.196519615598 -1.738696947103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 6.761605679384 0.557971561125 -1.052096992831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 6.129730153148 -2.399153358034 2.699073193092 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 1.696552245561 -4.135905781367 1.221983354230 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -4.555019795878 3.537214048768 -1.902944008773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -6.785762786833 2.384688464272 1.997996977348 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 -6.624309247008 -1.221075834714 -1.034578725581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 -1.889173013768 -2.959948134421 1.919278292308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 4.251736096735 -4.259719647323 -0.917773120386 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 3.369495531489 -0.693410674418 3.517640568922 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 6.943148650152 2.090024711169 1.917203359696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 2.976473349118 4.204174915871 1.380864978372 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 -2.253543830382 -1.620336662705 -3.729750583265 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 2.279039757701 -1.637781127053 -3.732779888908 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 419.5757017010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 4 Further work\Ex4_p_opt_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.837034886223E-02 A.U. after 2 cycles NFock= 1 Conv=0.46D-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=1.80D-01 Max=3.81D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.88D-02 Max=1.42D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=7.51D-03 Max=1.46D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.21D-03 Max=9.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.64D-04 Max=7.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=2.50D-05 Max=1.16D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 92 RMS=3.63D-06 Max=2.33D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=4.31D-07 Max=4.30D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=6.08D-08 Max=6.91D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=9.29D-09 Max=9.01D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 85.50 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 -- -1.11722 -1.05450 -1.00497 -0.96517 -0.93218 Alpha occ. eigenvalues -- -0.85948 -0.81637 -0.79893 -0.73465 -0.70513 Alpha occ. eigenvalues -- -0.68607 -0.60583 -0.60094 -0.59032 -0.55999 Alpha occ. eigenvalues -- -0.54442 -0.52411 -0.51727 -0.51039 -0.50764 Alpha occ. eigenvalues -- -0.47471 -0.46769 -0.46107 -0.45164 -0.44015 Alpha occ. eigenvalues -- -0.43522 -0.42684 -0.41807 -0.40634 -0.40129 Alpha occ. eigenvalues -- -0.38815 -0.37096 -0.32124 Alpha virt. eigenvalues -- 0.05847 0.13371 0.13698 0.15129 0.15693 Alpha virt. eigenvalues -- 0.15946 0.16255 0.16577 0.16975 0.17740 Alpha virt. eigenvalues -- 0.17992 0.18439 0.19276 0.19916 0.21049 Alpha virt. eigenvalues -- 0.21233 0.21428 0.21757 0.22348 0.22536 Alpha virt. eigenvalues -- 0.22612 0.22950 0.23135 0.23414 0.23843 Alpha virt. eigenvalues -- 0.23910 0.24151 0.24199 0.24294 0.24405 Alpha virt. eigenvalues -- 0.24576 0.25181 0.25380 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11722 -1.05450 -1.00497 -0.96517 -0.93218 1 1 C 1S 0.37606 -0.13416 -0.21038 0.13016 -0.11831 2 1PX 0.07438 0.08945 -0.12016 -0.03619 0.07923 3 1PY 0.07862 -0.01073 -0.06649 -0.13129 0.06648 4 1PZ 0.05735 -0.04327 0.02688 0.03995 -0.03629 5 2 C 1S 0.37915 -0.13746 -0.16584 -0.26708 0.10478 6 1PX 0.08674 0.12632 -0.15193 -0.02761 -0.09653 7 1PY -0.10636 0.00091 0.10659 -0.11309 0.08372 8 1PZ -0.00726 -0.02298 0.06579 -0.03054 0.03115 9 3 C 1S 0.16158 -0.26652 0.19854 -0.31366 0.34117 10 1PX 0.03743 0.02074 -0.07475 -0.04701 -0.00699 11 1PY -0.06330 0.06845 -0.02223 0.00327 0.00556 12 1PZ -0.00270 -0.02517 0.05788 0.00059 0.01758 13 4 C 1S 0.13932 -0.31180 0.33476 -0.10571 0.15812 14 1PX 0.03085 -0.02693 -0.00247 -0.04577 0.04681 15 1PY -0.02205 0.03322 -0.02808 -0.10056 0.12803 16 1PZ -0.03423 0.05395 -0.03132 0.02990 -0.03070 17 5 C 1S 0.15352 -0.30429 0.29370 0.17869 -0.21780 18 1PX 0.05276 -0.05244 0.00948 0.04473 -0.04595 19 1PY 0.01352 -0.04222 0.05528 -0.08695 0.11151 20 1PZ -0.01179 0.00087 0.02504 -0.01679 0.02518 21 6 C 1S 0.21788 -0.23231 0.09576 0.31898 -0.32477 22 1PX 0.03386 0.04828 -0.09429 -0.00712 0.04992 23 1PY 0.06472 -0.06278 0.01502 -0.00936 -0.00150 24 1PZ -0.03166 0.00449 0.05060 -0.00920 0.01106 25 7 C 1S 0.37156 0.13782 -0.21057 0.12732 0.11100 26 1PX -0.07597 0.08401 0.11675 0.02930 0.07198 27 1PY 0.08044 0.01090 -0.06753 -0.13513 -0.07398 28 1PZ 0.05437 0.04414 0.03036 0.04146 0.04295 29 8 C 1S 0.37787 0.14664 -0.16047 -0.26826 -0.10309 30 1PX -0.09073 0.12478 0.15932 0.02418 -0.09845 31 1PY -0.10217 -0.00469 0.10254 -0.11402 -0.07666 32 1PZ -0.00975 0.02222 0.06724 -0.02653 -0.02163 33 9 C 1S 0.15962 0.27119 0.20732 -0.31275 -0.33239 34 1PX -0.03630 0.02567 0.08271 0.04286 -0.01850 35 1PY -0.06273 -0.07320 -0.02926 0.00338 -0.00208 36 1PZ -0.00785 0.01106 0.04039 0.01429 0.00438 37 10 C 1S 0.13777 0.31740 0.33724 -0.09258 -0.14908 38 1PX -0.04843 -0.06555 -0.03310 0.03412 0.02954 39 1PY -0.01728 -0.02195 -0.01726 -0.10138 -0.12636 40 1PZ -0.00616 0.00053 0.01968 0.03645 0.04436 41 11 C 1S 0.15628 0.29732 0.29025 0.18365 0.21056 42 1PX -0.03075 -0.00788 0.02845 -0.03992 -0.04665 43 1PY 0.01073 0.03740 0.04871 -0.09084 -0.11146 44 1PZ -0.04415 -0.05797 -0.02625 -0.02294 -0.02077 45 12 C 1S 0.20881 0.22678 0.09367 0.32887 0.33596 46 1PX -0.03574 0.03531 0.07894 -0.00489 0.02934 47 1PY 0.06533 0.06437 0.01538 -0.00643 0.00313 48 1PZ -0.02191 0.01330 0.06793 0.01046 0.01874 49 13 H 1S 0.05660 -0.09473 0.08241 -0.14950 0.15769 50 14 H 1S 0.06031 -0.12744 0.13875 -0.04325 0.06541 51 15 H 1S 0.05221 -0.11699 0.12752 0.08566 -0.10622 52 16 H 1S 0.07575 -0.08501 0.03920 0.15275 -0.15468 53 17 H 1S 0.05537 0.10246 0.08338 -0.13892 -0.15494 54 18 H 1S 0.05849 0.13281 0.13899 -0.03236 -0.05810 55 19 H 1S 0.05233 0.11485 0.12625 0.08956 0.10556 56 20 H 1S 0.09134 0.07443 0.03366 0.16520 0.13937 57 21 H 1S 0.06073 -0.10942 0.08476 -0.12754 0.14782 58 22 H 1S 0.04578 -0.12132 0.14596 -0.04923 0.07858 59 23 H 1S 0.06423 -0.12825 0.12189 0.07357 -0.09358 60 24 H 1S 0.10128 -0.08517 0.04162 0.14601 -0.11922 61 25 H 1S 0.07371 0.09287 0.04559 0.14785 0.15697 62 26 H 1S 0.06941 0.12261 0.12098 0.07148 0.08264 63 27 H 1S 0.04548 0.12248 0.14692 -0.04440 -0.07459 64 28 H 1S 0.06029 0.10220 0.09013 -0.14189 -0.14409 65 29 H 1S 0.13004 -0.05878 -0.07661 0.05904 -0.05787 66 30 H 1S 0.12920 0.05853 -0.07966 0.05487 0.04928 6 7 8 9 10 O O O O O Eigenvalues -- -0.85948 -0.81637 -0.79893 -0.73465 -0.70513 1 1 C 1S -0.23116 -0.02908 -0.24908 0.20136 0.30816 2 1PX 0.12745 -0.09592 -0.05432 -0.04739 -0.09959 3 1PY -0.01106 -0.13549 0.10542 -0.06833 0.08029 4 1PZ -0.03275 0.07441 0.08250 0.02725 -0.18675 5 2 C 1S -0.19587 -0.03952 0.24318 -0.10736 0.06277 6 1PX 0.14291 -0.13204 0.16271 0.06865 -0.16878 7 1PY 0.00782 0.13635 0.10461 -0.13170 -0.09318 8 1PZ 0.00445 0.06408 0.04113 0.00847 -0.09895 9 3 C 1S -0.17926 0.25771 -0.06901 -0.17180 -0.03602 10 1PX -0.09909 0.04303 0.14165 -0.10791 0.00889 11 1PY -0.00096 0.07414 -0.01427 -0.06132 -0.08578 12 1PZ 0.08951 -0.04059 -0.06221 0.16737 -0.12225 13 4 C 1S 0.26988 -0.18404 -0.17011 0.31927 -0.08473 14 1PX -0.09882 0.10067 -0.00250 -0.01131 -0.06144 15 1PY -0.07613 0.10744 -0.11080 0.10202 -0.10607 16 1PZ 0.06366 -0.06045 -0.01377 0.15382 -0.11119 17 5 C 1S 0.22587 -0.18138 0.19586 -0.29162 0.16234 18 1PX -0.09868 0.10744 -0.02084 0.10679 -0.14002 19 1PY 0.08931 -0.10633 -0.09544 0.14873 0.07972 20 1PZ 0.08155 -0.05752 -0.00164 0.06816 -0.09851 21 6 C 1S -0.19174 0.26977 0.03760 0.07093 -0.28552 22 1PX -0.08357 0.06565 -0.12308 0.19652 -0.04923 23 1PY 0.00026 -0.08151 -0.00534 0.00124 0.17806 24 1PZ 0.08253 -0.00606 0.09639 -0.06328 -0.19324 25 7 C 1S 0.25668 -0.03076 -0.27999 -0.15987 -0.12217 26 1PX 0.12335 0.09261 0.03541 -0.13086 -0.08901 27 1PY -0.00314 -0.14508 0.11626 0.03068 -0.10834 28 1PZ 0.01780 0.06704 0.10159 0.04265 -0.04934 29 8 C 1S 0.18463 -0.03738 0.28061 0.02943 -0.19252 30 1PX 0.13614 0.13667 -0.13325 0.05059 0.01623 31 1PY -0.01902 0.14260 0.13354 0.06784 0.10265 32 1PZ -0.00753 0.06844 0.05992 0.05680 -0.00286 33 9 C 1S 0.16514 0.28037 -0.00794 0.13513 0.19217 34 1PX -0.10038 -0.05239 -0.20911 -0.10191 0.04664 35 1PY 0.00730 0.08814 0.01125 0.06871 0.17034 36 1PZ -0.06494 -0.02603 -0.02639 0.00645 0.01870 37 10 C 1S -0.24170 -0.19250 -0.26377 -0.20223 -0.10822 38 1PX -0.07468 -0.08350 -0.07766 -0.11103 -0.04818 39 1PY 0.07587 0.11833 -0.09923 -0.01274 0.08284 40 1PZ -0.08603 -0.08002 0.06229 0.06165 -0.00125 41 11 C 1S -0.24264 -0.18842 0.24511 0.18038 0.03742 42 1PX -0.10142 -0.11175 -0.05515 -0.05053 -0.03757 43 1PY -0.07478 -0.10642 -0.11222 -0.06351 -0.11375 44 1PZ -0.06044 -0.05103 0.07676 0.12445 0.03743 45 12 C 1S 0.19304 0.26993 0.04576 -0.06219 0.12399 46 1PX -0.07017 -0.05438 0.09662 0.01896 0.05854 47 1PY -0.00341 -0.09268 -0.00253 -0.00060 -0.11034 48 1PZ -0.11409 -0.03250 0.17685 0.16113 0.06512 49 13 H 1S -0.07378 0.14983 -0.02917 -0.08379 -0.08949 50 14 H 1S 0.12737 -0.08587 -0.07995 0.22007 -0.11806 51 15 H 1S 0.13839 -0.10743 0.12149 -0.18413 0.05543 52 16 H 1S -0.09119 0.15893 0.01711 0.01895 -0.18862 53 17 H 1S 0.08326 0.15578 -0.02771 0.06301 0.15111 54 18 H 1S -0.10199 -0.09228 -0.15753 -0.15728 -0.07703 55 19 H 1S -0.14254 -0.11143 0.13932 0.10894 0.04716 56 20 H 1S 0.07075 0.17178 0.04127 0.02398 0.07649 57 21 H 1S -0.08709 0.12864 -0.04995 -0.13022 0.02786 58 22 H 1S 0.15726 -0.11150 -0.10610 0.19602 -0.04846 59 23 H 1S 0.09449 -0.08933 0.09164 -0.19903 0.17631 60 24 H 1S -0.06601 0.14935 0.02893 0.06669 -0.25258 61 25 H 1S 0.09540 0.14456 0.00459 -0.06965 0.10245 62 26 H 1S -0.11355 -0.08463 0.14587 0.14790 0.02834 63 27 H 1S -0.14592 -0.11409 -0.15180 -0.11517 -0.04488 64 28 H 1S 0.06091 0.15187 0.01928 0.10295 0.15057 65 29 H 1S -0.11385 -0.01543 -0.15530 0.09212 0.26492 66 30 H 1S 0.13296 -0.01336 -0.18510 -0.12939 -0.03737 11 12 13 14 15 O O O O O Eigenvalues -- -0.68607 -0.60583 -0.60094 -0.59032 -0.55999 1 1 C 1S -0.03067 -0.07985 -0.02767 -0.05679 0.05453 2 1PX -0.03777 0.18953 0.13909 -0.11094 -0.14398 3 1PY 0.13088 0.08303 -0.06258 0.07702 -0.16051 4 1PZ 0.14003 0.15530 -0.18069 -0.02432 -0.13973 5 2 C 1S 0.26023 0.06312 0.04590 0.12105 0.04873 6 1PX 0.04705 -0.15081 0.17704 -0.20094 0.03937 7 1PY -0.05157 -0.03541 0.14080 0.05767 0.16165 8 1PZ 0.04758 0.08798 -0.07379 0.02079 0.14528 9 3 C 1S -0.17800 0.01296 -0.01058 -0.04883 -0.03627 10 1PX 0.13131 0.11697 0.07911 0.19247 0.23578 11 1PY -0.17462 -0.10522 0.18690 -0.25978 0.00368 12 1PZ 0.04220 -0.00990 0.02812 0.02527 0.17111 13 4 C 1S 0.10037 -0.04498 0.00998 0.04308 0.01512 14 1PX 0.02957 0.12031 -0.08876 0.23464 0.08831 15 1PY -0.07819 -0.12646 0.06492 -0.14231 0.01132 16 1PZ 0.10163 -0.00303 0.18586 0.06292 0.14667 17 5 C 1S -0.05874 0.04995 -0.00870 -0.02738 0.00546 18 1PX 0.06388 0.05144 -0.11895 0.24585 -0.04124 19 1PY 0.08153 0.00882 -0.13278 0.03423 -0.04880 20 1PZ 0.08187 0.12072 0.14036 0.06574 -0.05759 21 6 C 1S -0.02258 -0.03733 0.02001 0.05173 -0.03347 22 1PX 0.07486 0.04919 -0.03094 -0.08096 -0.08535 23 1PY 0.07066 0.08933 -0.23213 0.10696 -0.03193 24 1PZ 0.06837 0.20366 0.07041 0.06851 -0.22811 25 7 C 1S -0.23806 0.19571 0.03802 0.08765 -0.00546 26 1PX -0.02682 -0.04981 -0.10036 0.20723 0.10840 27 1PY -0.07960 -0.11782 -0.10053 -0.02802 -0.17184 28 1PZ 0.16121 0.02556 -0.25901 -0.26288 -0.00010 29 8 C 1S -0.04686 -0.23835 -0.04125 -0.05781 0.04894 30 1PX -0.23688 -0.07386 -0.23204 0.08364 -0.03306 31 1PY 0.05414 -0.11984 0.13442 0.07033 0.14088 32 1PZ 0.05524 0.06162 -0.10786 -0.07439 0.19702 33 9 C 1S -0.04776 0.07414 0.01689 0.04537 -0.04831 34 1PX 0.12467 0.13273 0.01911 -0.02515 -0.20769 35 1PY 0.03602 0.18266 0.29001 0.06806 -0.13889 36 1PZ 0.04306 0.24590 0.00433 -0.15238 0.30581 37 10 C 1S 0.19525 -0.04665 -0.01774 -0.07862 0.05421 38 1PX 0.16236 -0.09326 0.21878 -0.00204 -0.11188 39 1PY 0.10952 0.17527 0.07246 -0.13364 -0.04492 40 1PZ -0.07605 0.22592 0.11267 -0.09531 0.22629 41 11 C 1S -0.23433 0.04109 0.02038 0.08024 -0.03568 42 1PX 0.00642 -0.12394 0.19391 0.16378 -0.02758 43 1PY -0.04420 0.12643 -0.11984 -0.08747 0.22796 44 1PZ -0.14156 0.22223 0.16977 -0.05474 -0.06300 45 12 C 1S 0.24367 -0.06890 -0.02250 -0.06771 0.04042 46 1PX -0.01859 -0.23827 0.04723 0.23992 -0.01877 47 1PY -0.20419 0.09127 -0.22867 0.05061 0.01965 48 1PZ 0.00905 -0.01423 -0.02750 -0.17394 -0.18084 49 13 H 1S -0.14097 -0.03398 0.12621 -0.12888 0.08336 50 14 H 1S 0.11179 0.02005 0.08447 0.13418 0.12249 51 15 H 1S -0.03927 0.05738 0.14807 -0.08430 0.00764 52 16 H 1S -0.07365 -0.12274 0.14462 -0.04422 0.06713 53 17 H 1S -0.00275 0.01726 0.12616 0.11909 -0.28314 54 18 H 1S 0.16295 -0.20573 0.00105 0.04242 -0.13110 55 19 H 1S -0.12423 -0.03196 0.19560 0.14048 -0.13499 56 20 H 1S 0.19662 0.03117 0.05286 -0.21533 -0.05822 57 21 H 1S -0.17577 -0.05200 -0.01695 -0.15443 -0.19804 58 22 H 1S 0.01889 -0.13145 0.09905 -0.15581 -0.02549 59 23 H 1S -0.09274 -0.06489 -0.03865 -0.14173 0.05000 60 24 H 1S 0.05546 0.11157 0.05457 0.01141 -0.17471 61 25 H 1S 0.18194 -0.16289 0.11683 0.10339 0.06366 62 26 H 1S -0.18185 0.20479 0.00243 -0.07099 0.00653 63 27 H 1S 0.15686 0.08799 0.15487 -0.12171 0.06209 64 28 H 1S -0.00879 0.20965 0.12600 -0.02393 0.11520 65 29 H 1S -0.10067 -0.18903 0.06838 0.00797 0.17345 66 30 H 1S -0.20299 0.07429 0.16293 0.26320 0.04413 16 17 18 19 20 O O O O O Eigenvalues -- -0.54442 -0.52411 -0.51727 -0.51039 -0.50764 1 1 C 1S 0.12275 0.05393 0.12040 -0.04540 0.05429 2 1PX 0.03020 0.05569 0.03074 -0.03565 0.06493 3 1PY 0.01688 -0.09016 -0.06764 -0.12404 -0.23197 4 1PZ -0.17849 0.17423 0.02333 -0.14041 0.18304 5 2 C 1S -0.02104 -0.18526 -0.12335 -0.02502 0.07909 6 1PX -0.08564 0.14856 0.00991 -0.03197 -0.06414 7 1PY 0.01943 -0.10393 -0.01025 0.18003 0.18843 8 1PZ -0.02084 0.15924 -0.03105 0.00888 0.14028 9 3 C 1S 0.04296 0.05247 0.03458 0.00818 -0.02055 10 1PX 0.22202 -0.01080 -0.09268 0.05727 0.24668 11 1PY 0.19774 0.19827 0.16122 -0.15542 -0.03775 12 1PZ 0.07368 0.40715 -0.19362 0.00020 -0.05160 13 4 C 1S -0.06828 -0.05109 -0.05077 0.04014 -0.01106 14 1PX 0.15320 0.28836 -0.05017 0.12818 -0.18663 15 1PY -0.06755 0.04171 -0.22725 -0.12708 -0.09081 16 1PZ 0.30967 -0.05137 -0.02035 -0.08329 0.01055 17 5 C 1S 0.04358 0.10109 0.05043 0.01841 -0.00276 18 1PX -0.05220 0.09128 0.06705 0.07862 -0.27025 19 1PY -0.20392 -0.05204 0.11064 0.14072 0.16434 20 1PZ 0.31630 -0.18720 0.29912 -0.06355 0.01024 21 6 C 1S -0.08677 -0.03238 -0.02525 -0.02516 -0.02686 22 1PX -0.02759 -0.04520 0.22272 -0.01727 0.30639 23 1PY 0.01084 0.29765 0.24606 -0.00565 -0.04369 24 1PZ 0.09122 -0.08788 0.20867 -0.01802 -0.13445 25 7 C 1S -0.05070 0.04167 -0.04309 0.01196 0.08526 26 1PX -0.10218 -0.10521 -0.08798 -0.00403 -0.03809 27 1PY 0.04921 0.02878 -0.06076 -0.01590 -0.24796 28 1PZ 0.05819 0.09390 -0.01955 -0.12885 0.14231 29 8 C 1S -0.06809 0.03766 0.09431 0.15481 -0.06205 30 1PX 0.08524 0.00204 0.15153 0.14464 -0.02587 31 1PY -0.04713 -0.06305 0.14365 0.14284 0.15029 32 1PZ -0.02621 0.05485 0.08343 -0.06011 0.08597 33 9 C 1S 0.01243 -0.00662 -0.00236 -0.05556 -0.00043 34 1PX 0.13497 -0.04550 -0.29195 -0.08784 -0.07704 35 1PY -0.12488 0.12264 -0.12834 -0.21008 0.12372 36 1PZ -0.12830 -0.06888 0.08344 -0.25951 -0.20455 37 10 C 1S 0.01817 -0.03323 0.02058 0.03751 -0.02354 38 1PX -0.12082 0.19298 0.02061 0.15679 0.09982 39 1PY -0.01078 -0.00068 -0.13274 0.12920 -0.23218 40 1PZ -0.21928 -0.01601 0.12427 0.01815 -0.15145 41 11 C 1S 0.01842 -0.01073 -0.03360 -0.05932 0.05744 42 1PX -0.19189 0.16078 0.22809 -0.09282 0.09251 43 1PY -0.01641 -0.14224 0.06944 0.05056 0.02914 44 1PZ -0.08405 0.05976 -0.03227 0.33860 -0.02808 45 12 C 1S 0.01708 -0.01588 -0.01882 -0.01809 -0.04980 46 1PX -0.03611 -0.01981 0.02169 -0.31343 -0.18660 47 1PY 0.09292 -0.03986 -0.17212 -0.23048 0.20851 48 1PZ 0.18954 -0.00299 -0.10129 0.15447 -0.07918 49 13 H 1S 0.20719 0.27208 0.04092 -0.08326 0.00128 50 14 H 1S 0.20935 0.04076 -0.04626 0.01498 -0.06120 51 15 H 1S 0.26813 -0.05960 0.10905 -0.10595 0.05179 52 16 H 1S -0.06622 -0.19129 -0.26112 -0.00015 -0.00040 53 17 H 1S 0.05028 0.07560 -0.17030 -0.00195 0.14667 54 18 H 1S 0.08506 0.06559 -0.02905 0.04325 0.15851 55 19 H 1S -0.11079 0.15605 0.07268 -0.00622 0.06075 56 20 H 1S 0.05676 0.00424 0.02366 0.29034 -0.04917 57 21 H 1S -0.07146 -0.16340 0.19139 -0.04723 -0.08781 58 22 H 1S -0.11390 -0.20271 -0.07323 -0.11691 0.08591 59 23 H 1S -0.14462 0.11845 -0.17487 0.02041 0.10230 60 24 H 1S 0.01033 -0.10424 0.17684 -0.00568 0.02442 61 25 H 1S -0.11441 0.00319 0.11461 -0.09375 -0.17652 62 26 H 1S 0.03540 -0.06506 -0.11052 0.20532 -0.01970 63 27 H 1S -0.14707 0.06413 0.03117 0.14518 -0.11726 64 28 H 1S -0.13651 0.02310 0.04063 -0.24399 -0.04402 65 29 H 1S 0.16553 -0.09476 0.04580 0.09488 -0.08278 66 30 H 1S -0.09380 -0.07074 -0.02499 0.09778 -0.03482 21 22 23 24 25 O O O O O Eigenvalues -- -0.47471 -0.46769 -0.46107 -0.45164 -0.44015 1 1 C 1S -0.01927 -0.02186 -0.04005 0.01335 0.00815 2 1PX -0.23922 0.08324 0.06452 0.04958 -0.12325 3 1PY -0.04159 0.00813 -0.12507 0.16759 0.12412 4 1PZ 0.02392 -0.23747 -0.17187 -0.08097 0.06010 5 2 C 1S -0.00377 -0.06525 -0.03949 0.04005 0.05280 6 1PX 0.15317 -0.02868 0.21919 0.07645 -0.15928 7 1PY 0.07221 0.00316 0.13530 -0.11549 -0.05354 8 1PZ -0.13277 -0.02326 0.02993 -0.07673 0.02235 9 3 C 1S -0.05825 0.03889 -0.00978 -0.01643 -0.03365 10 1PX -0.02322 -0.18571 -0.00195 -0.15419 0.08521 11 1PY 0.26807 -0.21249 0.09468 -0.04089 -0.02994 12 1PZ -0.22384 -0.05856 0.11785 0.16335 -0.02808 13 4 C 1S 0.00167 0.04344 0.03421 -0.00897 -0.05034 14 1PX -0.13992 0.23757 -0.02330 0.01877 -0.20474 15 1PY -0.12997 -0.02643 -0.18410 0.27636 0.28603 16 1PZ 0.19467 -0.08018 -0.22128 -0.08558 0.12912 17 5 C 1S 0.01425 -0.00199 0.04968 0.00239 -0.03329 18 1PX 0.28519 0.07493 0.12895 0.05884 0.01020 19 1PY 0.03337 -0.05352 0.28149 -0.21939 -0.26639 20 1PZ 0.00800 0.10586 -0.07473 -0.08912 -0.08854 21 6 C 1S 0.06399 -0.05370 0.02136 -0.00887 0.02767 22 1PX -0.13366 -0.19394 0.06175 -0.11101 -0.04009 23 1PY 0.26303 -0.19917 0.01984 0.09640 0.21944 24 1PZ -0.11188 0.01935 0.16857 0.22675 0.09472 25 7 C 1S 0.00981 0.05316 -0.02292 -0.06127 0.03878 26 1PX 0.22867 -0.05915 -0.06260 -0.03036 0.13439 27 1PY -0.05318 -0.00870 -0.02667 -0.21808 -0.00523 28 1PZ 0.11549 0.21671 -0.25590 -0.04538 -0.14668 29 8 C 1S 0.03193 0.02926 -0.04399 -0.06441 -0.00579 30 1PX -0.13346 0.03171 -0.23103 -0.09020 0.13224 31 1PY 0.04555 -0.00533 0.07348 0.20176 0.05010 32 1PZ -0.10827 0.04503 0.00770 -0.01256 0.09375 33 9 C 1S -0.06425 -0.02386 -0.02446 -0.00206 -0.00066 34 1PX 0.01464 -0.25543 0.04502 -0.06821 -0.22991 35 1PY 0.21424 0.23341 0.08123 0.11266 -0.04767 36 1PZ -0.13292 0.07467 0.21489 -0.19447 0.20897 37 10 C 1S -0.01793 -0.02203 0.03912 0.03792 -0.01620 38 1PX 0.18158 0.26937 -0.03800 -0.09511 0.21407 39 1PY 0.02662 -0.17468 -0.06127 -0.35922 0.03643 40 1PZ 0.11401 0.03919 -0.20745 0.02474 -0.20206 41 11 C 1S 0.01292 -0.00367 0.03789 0.03983 -0.03617 42 1PX -0.19229 0.07358 -0.22917 -0.01794 -0.04652 43 1PY 0.06571 -0.07329 -0.05007 0.41915 -0.21685 44 1PZ 0.01961 -0.16989 -0.18945 -0.02384 0.06963 45 12 C 1S 0.06432 0.04706 -0.00875 0.00626 -0.02270 46 1PX -0.06560 -0.17662 0.10445 -0.15322 -0.11951 47 1PY 0.23411 0.21347 0.08727 -0.10929 0.06259 48 1PZ -0.07610 0.11019 0.25685 -0.11885 0.18464 49 13 H 1S 0.06849 -0.17864 0.09710 -0.01649 -0.02666 50 14 H 1S 0.08071 0.05563 -0.13080 -0.06220 -0.02391 51 15 H 1S -0.12101 0.04461 -0.17977 0.01454 0.03600 52 16 H 1S -0.10699 0.14159 -0.05396 -0.11298 -0.16595 53 17 H 1S 0.14197 -0.01068 -0.08560 0.14868 -0.20503 54 18 H 1S -0.00751 0.10591 0.14683 0.04135 0.20357 55 19 H 1S -0.12761 0.02069 -0.15315 -0.17971 0.06858 56 20 H 1S -0.08002 0.05240 0.02565 0.08007 0.09813 57 21 H 1S 0.16396 0.09434 -0.05845 -0.05069 -0.04399 58 22 H 1S 0.07624 -0.16050 -0.06326 0.07239 0.24471 59 23 H 1S -0.11383 -0.09774 0.02634 0.02870 0.02928 60 24 H 1S -0.11067 -0.07038 0.14353 0.09632 0.05373 61 25 H 1S -0.08090 -0.20401 -0.09430 0.03024 -0.17084 62 26 H 1S 0.11141 -0.14663 0.00268 0.10511 0.00233 63 27 H 1S 0.14487 0.07726 -0.12231 -0.15162 0.01380 64 28 H 1S -0.01328 0.18602 0.14275 -0.05148 0.15162 65 29 H 1S 0.04355 0.12926 0.09791 0.03207 -0.01249 66 30 H 1S -0.00699 -0.14177 0.15785 0.01343 0.17473 26 27 28 29 30 O O O O O Eigenvalues -- -0.43522 -0.42684 -0.41807 -0.40634 -0.40129 1 1 C 1S 0.04278 0.03135 -0.03153 -0.00591 -0.01007 2 1PX -0.15299 -0.02635 -0.00887 -0.00784 -0.08393 3 1PY 0.01954 -0.10454 0.05538 0.06237 0.25351 4 1PZ -0.10726 0.02802 -0.24640 -0.24542 -0.01871 5 2 C 1S -0.00559 0.00626 0.03763 0.00081 -0.01087 6 1PX -0.05876 0.16666 -0.02879 0.06560 -0.16725 7 1PY -0.01748 -0.02366 0.07580 0.00584 -0.19925 8 1PZ 0.04703 0.14018 0.01805 -0.05759 -0.05778 9 3 C 1S 0.03548 0.03088 -0.01501 -0.02560 -0.00369 10 1PX 0.05044 -0.20231 0.19256 -0.06571 0.15563 11 1PY -0.09847 -0.10284 0.05805 0.02812 0.17109 12 1PZ 0.27017 0.07381 0.11563 -0.07814 0.08954 13 4 C 1S -0.01514 0.01586 0.01697 -0.00912 0.00102 14 1PX -0.06301 0.00444 -0.28742 0.15191 -0.10258 15 1PY 0.11538 0.05328 -0.02216 0.01511 -0.20162 16 1PZ -0.25688 -0.23889 -0.16175 0.15399 -0.03405 17 5 C 1S -0.01611 0.00967 0.02728 -0.01623 -0.00373 18 1PX -0.16636 0.07542 0.27210 -0.12805 -0.01004 19 1PY -0.00343 -0.09959 0.05998 0.03940 0.22212 20 1PZ 0.15677 0.32696 0.03052 -0.27921 0.04200 21 6 C 1S -0.00916 -0.00341 0.01406 -0.03125 -0.00866 22 1PX 0.21262 -0.08394 -0.23678 0.13240 -0.01837 23 1PY -0.00697 0.02109 0.01134 -0.05889 -0.20126 24 1PZ 0.16506 -0.13872 0.15254 0.33553 -0.01754 25 7 C 1S -0.03846 -0.00630 0.04405 -0.01601 -0.01723 26 1PX 0.15916 0.02503 0.02268 0.07812 0.09975 27 1PY 0.10099 -0.17608 -0.04451 -0.12931 0.20246 28 1PZ 0.03162 0.05466 0.21879 0.22119 0.08522 29 8 C 1S 0.05880 0.01807 -0.02091 0.01280 -0.01471 30 1PX 0.09129 -0.15465 0.00082 -0.04141 0.16158 31 1PY -0.01232 0.06488 -0.07548 0.03988 -0.19291 32 1PZ -0.03377 0.17488 0.02503 0.06897 -0.02696 33 9 C 1S -0.04851 -0.00264 0.04077 0.00600 -0.01735 34 1PX -0.07655 0.06569 0.15866 0.03493 -0.17301 35 1PY 0.07701 -0.08324 -0.10368 -0.08235 0.15966 36 1PZ -0.17023 0.06063 0.00048 0.04771 0.08892 37 10 C 1S -0.03142 -0.01769 -0.00334 -0.03115 -0.03579 38 1PX 0.21046 0.04022 -0.16771 0.04106 0.17538 39 1PY 0.13523 0.13561 0.06829 0.15415 -0.18478 40 1PZ 0.26436 -0.30147 0.01705 -0.15226 -0.14849 41 11 C 1S -0.00498 -0.01001 -0.00945 -0.01743 -0.04078 42 1PX -0.18541 -0.12623 0.30693 -0.01044 -0.06911 43 1PY -0.05442 -0.07926 -0.08645 -0.10975 0.17492 44 1PZ -0.08628 0.28971 0.02195 0.20259 0.22135 45 12 C 1S 0.05218 -0.02303 0.01084 0.00288 -0.01797 46 1PX 0.18429 0.05169 -0.22384 0.02624 -0.01188 47 1PY 0.18905 0.02013 0.04870 0.14152 -0.17198 48 1PZ -0.00331 -0.22570 -0.08104 -0.29040 -0.14965 49 13 H 1S 0.05495 -0.07936 0.11791 -0.03779 0.19961 50 14 H 1S -0.21428 -0.16423 -0.22310 0.17857 -0.06149 51 15 H 1S 0.15468 0.19793 -0.11712 -0.13008 -0.06833 52 16 H 1S -0.07801 0.03085 0.00118 -0.08480 0.16602 53 17 H 1S 0.09043 -0.05992 0.01227 -0.05935 -0.02930 54 18 H 1S -0.12359 0.17828 -0.10752 0.07012 0.20766 55 19 H 1S -0.11991 0.04567 0.23618 0.10312 -0.07652 56 20 H 1S -0.13403 -0.15938 0.05377 -0.18896 0.01432 57 21 H 1S -0.19539 0.03663 -0.16277 0.08145 -0.10001 58 22 H 1S 0.04286 -0.00879 0.18907 -0.08991 -0.00840 59 23 H 1S -0.03993 -0.25521 -0.13000 0.25715 -0.02266 60 24 H 1S 0.18180 -0.14801 0.01172 0.27496 -0.00882 61 25 H 1S 0.02360 0.09526 -0.10202 0.05986 0.14187 62 26 H 1S 0.01489 0.21774 -0.15846 0.10343 0.20001 63 27 H 1S 0.27976 -0.09266 -0.05548 -0.01502 -0.07980 64 28 H 1S -0.07644 -0.01795 -0.06187 -0.01472 0.17334 65 29 H 1S 0.15005 0.01430 0.16287 0.19004 0.00194 66 30 H 1S -0.00761 -0.01432 -0.13079 -0.14229 -0.06781 31 32 33 34 35 O O O V V Eigenvalues -- -0.38815 -0.37096 -0.32124 0.05847 0.13371 1 1 C 1S 0.06247 0.04777 -0.01919 -0.03823 0.17215 2 1PX 0.43417 0.03218 -0.05815 -0.00806 0.47476 3 1PY -0.02874 0.36568 0.05185 -0.00513 -0.17682 4 1PZ -0.00844 0.11589 -0.10769 -0.02268 -0.01663 5 2 C 1S -0.02700 0.08071 -0.01167 0.05446 0.04901 6 1PX -0.15246 0.02235 0.04368 -0.02195 -0.02755 7 1PY 0.06975 -0.34305 -0.21037 0.23086 -0.10236 8 1PZ 0.05046 -0.13639 0.57533 -0.62233 -0.04204 9 3 C 1S -0.00068 -0.03872 -0.00775 -0.03984 -0.00992 10 1PX 0.16278 -0.09951 -0.02855 -0.00739 0.00803 11 1PY -0.02081 0.20518 0.05462 0.04678 -0.00073 12 1PZ -0.07832 0.10250 -0.14351 -0.00916 -0.01707 13 4 C 1S 0.00318 0.00903 -0.04274 0.05905 0.02646 14 1PX -0.15002 0.03553 -0.07513 0.06951 0.01030 15 1PY 0.00038 -0.13535 -0.06820 0.07785 -0.05512 16 1PZ 0.04541 -0.02935 0.10239 -0.07717 -0.03035 17 5 C 1S 0.03151 0.00152 -0.01490 0.01715 0.08635 18 1PX 0.21035 -0.02609 0.00394 0.01415 0.19358 19 1PY -0.03688 0.14198 0.01916 0.01262 -0.16180 20 1PZ -0.11135 0.03346 -0.03174 0.00442 -0.05450 21 6 C 1S 0.01279 -0.02240 -0.03597 0.04275 -0.07584 22 1PX -0.23560 -0.04478 -0.05979 0.05924 0.16664 23 1PY -0.00288 -0.19511 -0.06325 0.03843 -0.09570 24 1PZ 0.08411 -0.04132 0.07486 -0.06490 -0.03614 25 7 C 1S 0.05089 -0.04959 -0.01426 0.03928 -0.13706 26 1PX -0.41990 0.06762 0.05856 -0.00347 0.46440 27 1PY -0.09131 -0.34630 0.03904 0.00540 0.32923 28 1PZ 0.03949 -0.11487 -0.11316 0.02416 0.02592 29 8 C 1S -0.03841 -0.07638 -0.01214 -0.05210 -0.10892 30 1PX 0.15785 0.03073 -0.05712 -0.03552 -0.03301 31 1PY 0.10940 0.32705 -0.19842 -0.22924 0.23573 32 1PZ 0.08797 0.10183 0.57186 0.62964 0.09536 33 9 C 1S 0.00477 0.04335 -0.00502 0.03006 -0.02635 34 1PX -0.16467 -0.09463 0.03670 -0.01036 -0.01129 35 1PY -0.06493 -0.19409 0.05190 -0.03724 0.06670 36 1PZ -0.10129 -0.08647 -0.15968 -0.01309 -0.00018 37 10 C 1S -0.01190 0.01041 -0.01899 -0.03349 -0.00808 38 1PX 0.14304 -0.00029 0.04047 0.05455 -0.01169 39 1PY 0.05897 0.12185 -0.04649 -0.04834 0.11369 40 1PZ 0.03696 0.04928 0.06429 0.02196 -0.04095 41 11 C 1S 0.01268 0.01571 -0.00272 -0.01737 -0.06730 42 1PX -0.21861 -0.00958 0.01287 0.00308 0.13670 43 1PY -0.04111 -0.14320 0.03072 -0.00336 0.18236 44 1PZ -0.02265 -0.06808 -0.03401 0.00732 0.10891 45 12 C 1S 0.00872 0.03001 -0.03423 -0.04770 0.08160 46 1PX 0.27768 -0.06815 0.03074 0.04766 0.09365 47 1PY 0.02920 0.18515 -0.07265 -0.05194 0.14777 48 1PZ -0.03404 0.04240 0.08497 0.06184 0.05694 49 13 H 1S -0.00420 0.15373 -0.02963 0.02045 0.02766 50 14 H 1S -0.02838 0.00123 0.03346 0.00691 -0.00579 51 15 H 1S -0.13443 -0.02938 -0.04464 0.02501 -0.00595 52 16 H 1S 0.02732 0.17468 0.02680 -0.01863 -0.01977 53 17 H 1S -0.01338 -0.05072 0.16352 0.11741 -0.03037 54 18 H 1S 0.01868 -0.06190 -0.03070 -0.00023 0.01071 55 19 H 1S -0.12425 0.04920 -0.02069 -0.00416 0.01783 56 20 H 1S -0.18737 -0.02295 0.04598 -0.00015 0.11300 57 21 H 1S -0.03230 -0.00118 0.14440 -0.10416 -0.00294 58 22 H 1S 0.12628 -0.08537 0.02586 -0.02689 0.04603 59 23 H 1S -0.00823 -0.00951 0.02050 -0.00809 0.02011 60 24 H 1S -0.05889 -0.05128 0.02464 0.00823 -0.04984 61 25 H 1S 0.14997 -0.14474 0.00204 0.01643 -0.00986 62 26 H 1S 0.09102 -0.07152 -0.01991 -0.00365 -0.01103 63 27 H 1S 0.11714 0.08640 0.02962 0.01219 -0.03864 64 28 H 1S -0.06066 -0.11919 -0.10584 -0.07329 -0.04986 65 29 H 1S -0.09628 -0.12332 0.11577 -0.06546 0.00730 66 30 H 1S -0.12621 0.12418 0.12508 0.06962 0.00859 36 37 38 39 40 V V V V V Eigenvalues -- 0.13698 0.15129 0.15693 0.15946 0.16255 1 1 C 1S 0.06468 0.08278 0.10080 0.06323 0.00092 2 1PX -0.04976 0.14342 -0.01655 -0.04180 -0.14212 3 1PY 0.45639 0.22309 -0.06446 -0.19366 0.01854 4 1PZ 0.00878 -0.00850 0.13963 0.13515 0.03662 5 2 C 1S -0.15240 -0.04994 0.09801 0.00876 -0.10602 6 1PX -0.00004 0.23001 -0.07051 0.01218 0.08173 7 1PY 0.38630 0.09776 0.12750 -0.12311 -0.06480 8 1PZ 0.14109 0.10748 -0.00421 -0.01627 -0.05809 9 3 C 1S -0.04767 -0.07699 0.06312 -0.08207 0.02994 10 1PX -0.06101 0.24663 -0.26127 0.19730 0.12912 11 1PY 0.10831 0.13974 -0.07866 0.14130 -0.07434 12 1PZ 0.02260 -0.19006 0.22754 -0.19020 -0.08913 13 4 C 1S -0.01369 0.06857 -0.09036 -0.00933 0.10748 14 1PX 0.02535 0.19450 -0.18321 0.18058 0.00591 15 1PY 0.11987 0.25132 -0.13024 0.42163 -0.17772 16 1PZ 0.00492 -0.16797 0.19596 -0.07379 -0.13995 17 5 C 1S -0.02161 0.07121 -0.07253 0.04464 -0.10502 18 1PX -0.08632 0.11541 -0.20684 -0.09299 -0.08600 19 1PY 0.15582 0.09173 0.06365 0.37625 -0.19177 20 1PZ 0.04098 0.00187 0.06679 0.13056 -0.07926 21 6 C 1S 0.08842 -0.00995 0.03424 -0.01189 -0.01781 22 1PX -0.01593 0.12791 -0.25770 -0.26150 -0.05648 23 1PY 0.14833 0.02808 0.03740 0.01681 -0.04305 24 1PZ -0.08040 -0.05866 0.14602 0.19831 0.01677 25 7 C 1S 0.14691 -0.07427 0.11668 0.04940 -0.04125 26 1PX -0.16418 0.11447 0.08530 0.09857 -0.15250 27 1PY 0.37609 -0.10930 -0.02586 -0.11955 -0.15664 28 1PZ 0.01710 -0.01531 0.18399 0.13213 -0.04702 29 8 C 1S -0.11879 0.03459 0.01089 -0.03134 0.19250 30 1PX -0.01865 0.23744 0.03895 -0.04308 0.13304 31 1PY 0.33465 -0.00088 0.13367 -0.06321 -0.02197 32 1PZ 0.12064 -0.05288 0.01406 -0.05697 0.03588 33 9 C 1S -0.06703 0.08579 0.08037 -0.04806 -0.01932 34 1PX -0.00784 0.37434 0.24504 -0.20416 0.19597 35 1PY 0.13931 -0.16380 -0.12845 0.09441 0.06010 36 1PZ 0.00584 0.12836 0.10013 -0.08924 0.03928 37 10 C 1S 0.01799 -0.10572 -0.04621 0.05657 -0.20363 38 1PX -0.04901 0.25526 0.16966 -0.12937 0.29684 39 1PY 0.16769 -0.30836 -0.21139 0.19092 0.31513 40 1PZ -0.07050 0.14811 0.14031 -0.07225 -0.16667 41 11 C 1S 0.00511 -0.04467 -0.13433 -0.03723 0.12421 42 1PX 0.06537 0.00518 0.13569 0.11441 0.25635 43 1PY 0.13412 -0.09530 0.04347 0.16559 0.43462 44 1PZ -0.00585 0.08111 0.25274 0.09054 -0.13668 45 12 C 1S 0.07140 0.01562 0.04051 -0.00034 0.06563 46 1PX -0.04354 0.03455 0.21467 0.17740 0.10002 47 1PY 0.13569 -0.00451 0.05319 -0.00337 0.14041 48 1PZ -0.04496 0.02654 0.28998 0.22821 0.08745 49 13 H 1S -0.11259 -0.09617 -0.00485 -0.05728 0.06998 50 14 H 1S 0.00324 0.00899 -0.01690 0.00368 0.04348 51 15 H 1S 0.04129 0.09515 -0.11954 0.02060 -0.00817 52 16 H 1S 0.09528 0.07699 0.00316 0.05523 -0.05724 53 17 H 1S -0.04546 0.00486 0.01676 -0.03119 -0.09235 54 18 H 1S 0.00679 -0.03024 0.01087 0.03211 -0.06875 55 19 H 1S 0.04899 -0.09611 -0.12049 0.00097 -0.00493 56 20 H 1S 0.04428 -0.01175 -0.02594 -0.00419 0.07316 57 21 H 1S 0.00122 0.03338 0.00828 -0.01334 -0.01095 58 22 H 1S -0.04971 0.05189 -0.10498 -0.02866 0.04200 59 23 H 1S -0.01575 0.00419 0.00402 0.01561 -0.04523 60 24 H 1S 0.02754 -0.02371 -0.00706 -0.03544 0.03472 61 25 H 1S 0.07348 -0.03708 0.02485 0.00065 0.02124 62 26 H 1S -0.00419 0.01620 -0.02942 -0.03470 0.05843 63 27 H 1S -0.03556 -0.04537 -0.09792 -0.01531 -0.11068 64 28 H 1S -0.08520 0.05654 0.00048 0.00021 0.00634 65 29 H 1S 0.00764 0.02673 0.05311 0.04856 -0.02931 66 30 H 1S 0.02186 -0.02506 0.07320 0.05026 0.03962 41 42 43 44 45 V V V V V Eigenvalues -- 0.16577 0.16975 0.17740 0.17992 0.18439 1 1 C 1S -0.04782 -0.23260 -0.15129 0.03532 -0.06931 2 1PX 0.14424 -0.00955 0.01784 0.33331 -0.09750 3 1PY -0.16032 0.18794 -0.06507 0.20478 -0.02390 4 1PZ -0.11424 -0.22684 -0.22135 -0.15126 -0.06620 5 2 C 1S 0.13689 0.08091 -0.03135 -0.14234 -0.28468 6 1PX -0.09738 -0.03106 0.03825 0.22835 -0.01596 7 1PY -0.08405 0.04697 -0.19652 0.02422 -0.27713 8 1PZ -0.04304 0.07238 -0.01278 -0.04351 -0.14802 9 3 C 1S 0.05575 0.01684 0.00236 0.15363 0.15176 10 1PX -0.13049 -0.12629 0.12190 0.12068 0.19260 11 1PY -0.04969 -0.01146 -0.04538 -0.21638 -0.27672 12 1PZ 0.14637 0.13777 -0.10120 0.06693 -0.03435 13 4 C 1S -0.21497 -0.13300 0.04940 -0.01868 -0.12513 14 1PX -0.05849 -0.02626 0.01433 -0.09781 0.03644 15 1PY 0.25777 0.05640 -0.02121 -0.11097 0.07052 16 1PZ 0.29685 0.18862 -0.10246 0.06203 0.17248 17 5 C 1S 0.12405 0.15531 -0.11197 -0.13243 0.06921 18 1PX 0.01691 0.30583 -0.20191 -0.28488 0.11630 19 1PY 0.36829 0.03390 0.03384 0.05071 0.10871 20 1PZ 0.15465 0.00049 -0.05153 -0.00959 0.06055 21 6 C 1S 0.06864 -0.00397 0.15443 0.21889 -0.01893 22 1PX -0.05524 0.38610 -0.10769 -0.12329 0.08188 23 1PY 0.11975 0.02093 0.18105 0.32736 -0.02588 24 1PZ -0.02901 -0.24014 -0.15780 -0.15870 -0.00582 25 7 C 1S -0.18558 0.11050 -0.09809 -0.06071 0.02097 26 1PX -0.00638 -0.06773 -0.16637 0.29301 -0.12033 27 1PY 0.07086 -0.26581 0.13284 -0.20683 0.01789 28 1PZ -0.22245 0.09431 -0.21770 0.02278 0.02704 29 8 C 1S 0.07229 -0.02622 -0.14802 0.05108 0.31400 30 1PX 0.05059 -0.01393 -0.18466 0.12488 0.01285 31 1PY -0.05381 -0.17234 -0.07970 -0.12277 0.25932 32 1PZ 0.03402 -0.10404 -0.04831 0.00893 0.13172 33 9 C 1S 0.05368 0.01920 0.12820 -0.10775 -0.13959 34 1PX 0.14380 -0.13904 -0.12658 -0.06230 0.18598 35 1PY -0.08115 -0.03030 -0.22586 0.15336 0.25833 36 1PZ 0.03477 -0.07994 -0.02406 -0.03510 0.18507 37 10 C 1S -0.16999 0.00676 0.01010 0.05646 0.11378 38 1PX 0.24263 -0.01789 0.00808 -0.13500 -0.10732 39 1PY 0.07414 0.10855 -0.13219 0.07666 -0.03994 40 1PZ -0.08914 -0.03012 0.10672 -0.04566 0.14710 41 11 C 1S 0.13145 -0.05870 -0.18237 0.02401 -0.06504 42 1PX 0.02159 0.16186 0.07350 -0.02842 -0.06057 43 1PY 0.11128 0.18044 0.04266 -0.03000 -0.07853 44 1PZ -0.22472 0.14796 0.28562 -0.04318 0.13353 45 12 C 1S 0.04064 0.03246 0.23435 -0.07403 0.03781 46 1PX -0.14638 0.22821 -0.00734 0.08939 -0.04417 47 1PY 0.07141 0.05800 0.39166 -0.17041 0.05764 48 1PZ -0.24141 0.27287 -0.00987 0.02449 0.05046 49 13 H 1S -0.03985 -0.04294 0.06606 0.00162 0.10061 50 14 H 1S -0.08017 -0.07723 0.05687 0.00589 -0.09749 51 15 H 1S -0.01845 0.08413 0.04993 -0.01676 0.01777 52 16 H 1S 0.05805 0.04362 -0.04023 0.07212 0.01516 53 17 H 1S -0.02520 -0.01792 0.08041 -0.01684 0.04512 54 18 H 1S -0.08111 0.02180 0.05437 0.01288 0.11285 55 19 H 1S 0.03725 -0.04818 0.00687 0.00561 0.01056 56 20 H 1S 0.08467 -0.01479 0.04363 0.01398 -0.07404 57 21 H 1S 0.02160 0.04162 -0.00359 0.07849 0.03265 58 22 H 1S -0.07805 0.03524 -0.00472 -0.04027 0.09376 59 23 H 1S 0.05553 0.06139 -0.09969 -0.08457 0.07048 60 24 H 1S -0.00032 0.00754 0.12259 0.08296 -0.02241 61 25 H 1S -0.02953 0.01187 0.08882 -0.12237 0.07533 62 26 H 1S 0.08052 -0.03526 -0.07597 0.00748 -0.08664 63 27 H 1S 0.00381 -0.04005 -0.02795 0.03973 -0.12399 64 28 H 1S 0.03123 0.04935 0.02861 0.00430 -0.18212 65 29 H 1S -0.06054 -0.00220 -0.11729 -0.01066 -0.06324 66 30 H 1S -0.07066 -0.01916 -0.05994 -0.08815 0.06890 46 47 48 49 50 V V V V V Eigenvalues -- 0.19276 0.19916 0.21049 0.21233 0.21428 1 1 C 1S 0.24630 0.05744 -0.09494 -0.08778 -0.01513 2 1PX -0.06054 0.07838 0.09641 0.07781 -0.04770 3 1PY 0.10834 -0.03064 -0.00792 -0.01279 -0.10600 4 1PZ 0.25207 -0.01110 -0.02223 -0.01604 -0.12320 5 2 C 1S -0.14946 0.23513 0.03756 0.06373 0.19342 6 1PX 0.28546 -0.15504 0.03634 -0.01014 -0.00822 7 1PY 0.20653 0.15038 -0.04509 -0.03004 -0.06160 8 1PZ -0.06147 0.08407 -0.01639 0.02735 -0.03678 9 3 C 1S 0.14363 -0.09577 -0.01586 -0.04029 -0.09867 10 1PX 0.13700 -0.22846 -0.02189 0.05488 0.16955 11 1PY -0.14037 0.22520 -0.05979 0.09794 0.22857 12 1PZ 0.17000 -0.02369 -0.04742 0.08380 0.30471 13 4 C 1S -0.03874 0.05444 -0.00361 0.04126 0.07311 14 1PX 0.01688 -0.09072 -0.02206 0.08925 0.25455 15 1PY -0.06274 0.03120 -0.00490 -0.06664 -0.10511 16 1PZ 0.16312 -0.10574 -0.01893 -0.02109 0.05569 17 5 C 1S 0.05293 0.00541 -0.03472 -0.05385 -0.01394 18 1PX 0.07784 -0.02120 -0.02974 -0.06797 -0.08272 19 1PY -0.05963 -0.02616 0.00006 -0.04580 -0.02930 20 1PZ 0.13463 -0.05152 -0.00009 0.02934 0.03300 21 6 C 1S -0.10543 0.00385 0.07703 0.06977 0.04487 22 1PX 0.01446 -0.01543 0.07567 0.03798 -0.14146 23 1PY -0.13461 -0.00734 0.11717 0.11034 -0.10535 24 1PZ 0.21430 -0.00078 0.04954 0.02951 -0.18057 25 7 C 1S -0.23866 -0.21369 -0.09206 0.01989 0.05647 26 1PX -0.03853 -0.03305 0.00031 0.06273 -0.02671 27 1PY -0.02716 -0.16733 0.03447 0.00556 0.02684 28 1PZ -0.19080 -0.21201 0.12623 0.07404 0.02708 29 8 C 1S -0.09322 0.26474 -0.03358 -0.10048 -0.02583 30 1PX 0.04263 0.31731 0.03594 -0.04048 0.16231 31 1PY -0.27480 -0.15363 0.02857 -0.01877 0.06643 32 1PZ -0.01157 0.00831 0.02223 -0.10109 0.05774 33 9 C 1S -0.00991 -0.18854 0.00228 0.09201 0.00258 34 1PX -0.15072 0.06866 0.13164 -0.17048 0.09577 35 1PY -0.06275 0.28339 -0.00657 -0.14111 0.14390 36 1PZ -0.05281 0.08341 -0.23193 0.33517 -0.08714 37 10 C 1S 0.00002 0.08432 -0.03025 -0.10600 0.02853 38 1PX -0.07340 -0.16839 0.03064 0.17218 -0.04404 39 1PY 0.00705 0.06172 -0.08415 0.20713 -0.04224 40 1PZ 0.00357 0.13438 -0.13367 0.22852 -0.02771 41 11 C 1S -0.07789 -0.07779 0.01254 0.11280 -0.01235 42 1PX -0.02556 -0.10648 -0.21395 -0.14158 -0.04561 43 1PY 0.07240 0.04015 0.15880 0.13569 -0.00870 44 1PZ 0.10919 0.15490 0.02161 -0.13210 0.02827 45 12 C 1S 0.13556 0.10813 -0.03193 -0.05719 -0.04790 46 1PX -0.06851 -0.05095 -0.32630 -0.15884 -0.01141 47 1PY 0.20942 0.16780 -0.00489 -0.13082 0.01563 48 1PZ -0.04713 -0.01218 0.26147 0.10107 0.02797 49 13 H 1S -0.13108 -0.03938 0.09012 -0.10246 -0.30829 50 14 H 1S -0.14904 0.12167 0.03290 -0.06420 -0.25110 51 15 H 1S -0.15238 0.01287 0.01292 -0.03488 -0.06408 52 16 H 1S 0.04756 -0.01750 0.08948 0.06775 -0.22990 53 17 H 1S 0.06462 0.01805 -0.22245 0.31798 -0.17701 54 18 H 1S 0.04638 0.17672 -0.13366 0.24818 -0.03202 55 19 H 1S 0.09653 0.12711 0.23461 0.14260 0.02813 56 20 H 1S 0.01199 -0.02012 -0.33892 -0.17819 0.00174 57 21 H 1S 0.16667 -0.14198 -0.02903 0.11003 0.36858 58 22 H 1S 0.06761 -0.13785 -0.01452 0.07784 0.20452 59 23 H 1S 0.15225 -0.06138 0.00949 0.03179 -0.00303 60 24 H 1S -0.15016 0.00972 -0.11355 -0.07813 0.20801 61 25 H 1S 0.04759 0.04573 0.36845 0.11453 0.06794 62 26 H 1S -0.08132 -0.16525 -0.21472 -0.11665 -0.03958 63 27 H 1S 0.03979 -0.09792 0.13105 -0.26486 0.04173 64 28 H 1S 0.05585 -0.07272 0.22810 -0.29454 0.01571 65 29 H 1S 0.03089 -0.03570 0.08903 0.08522 -0.13804 66 30 H 1S 0.02934 -0.04749 0.19045 0.02409 -0.00499 51 52 53 54 55 V V V V V Eigenvalues -- 0.21757 0.22348 0.22536 0.22612 0.22950 1 1 C 1S -0.13542 -0.04579 0.08774 0.04949 -0.12247 2 1PX 0.04285 0.03489 0.00776 -0.03696 -0.10643 3 1PY -0.01877 -0.05953 0.05506 0.01344 -0.07304 4 1PZ -0.05766 0.12823 -0.02042 0.04192 0.00305 5 2 C 1S 0.06334 0.02998 -0.07229 0.02922 0.06379 6 1PX -0.13445 -0.09498 -0.09370 0.09865 0.03982 7 1PY -0.02361 0.04011 0.05570 0.07281 -0.10582 8 1PZ 0.01269 -0.03566 0.06530 0.01384 -0.05708 9 3 C 1S -0.08701 -0.07284 0.02098 -0.05423 -0.08307 10 1PX -0.08879 -0.05463 -0.12979 -0.14659 0.15726 11 1PY 0.10281 0.01217 0.01192 -0.15928 -0.01831 12 1PZ -0.10693 0.11578 -0.14616 -0.14978 0.15355 13 4 C 1S 0.07114 -0.10162 -0.03307 -0.07078 0.04289 14 1PX 0.26338 0.21718 0.19465 0.18335 -0.20130 15 1PY -0.12072 -0.18065 -0.04692 -0.04708 0.05359 16 1PZ -0.03182 0.07697 0.06673 0.09498 -0.11248 17 5 C 1S -0.12163 -0.12530 -0.00353 -0.03104 -0.02264 18 1PX -0.11598 0.00446 -0.01170 0.02274 0.03203 19 1PY -0.17606 0.16047 0.01116 0.07519 -0.05614 20 1PZ 0.34274 -0.42558 0.07928 -0.01455 -0.00518 21 6 C 1S 0.08495 -0.09461 -0.04674 -0.04703 -0.02760 22 1PX 0.11388 0.01510 -0.10427 -0.09365 0.12727 23 1PY 0.29343 0.17264 -0.04448 -0.05448 0.12277 24 1PZ 0.13578 0.20561 -0.12317 -0.04898 0.15642 25 7 C 1S 0.02873 -0.07077 0.03200 0.10228 0.23168 26 1PX -0.03777 -0.03660 0.06130 0.03929 -0.03597 27 1PY -0.00714 -0.00543 -0.08700 0.02420 0.01409 28 1PZ -0.08890 -0.02708 0.02635 -0.03018 -0.07997 29 8 C 1S 0.07807 0.06792 0.10117 -0.11353 -0.05406 30 1PX -0.00306 0.00050 -0.06068 0.01164 0.04433 31 1PY 0.01013 -0.02774 0.03520 -0.00666 0.10294 32 1PZ 0.03143 0.01526 -0.05553 0.03140 0.04563 33 9 C 1S -0.01790 -0.04802 -0.12630 0.06956 0.06775 34 1PX 0.04147 0.00187 -0.00830 0.07308 0.07338 35 1PY 0.06702 0.01383 -0.12190 -0.04288 0.03938 36 1PZ -0.05854 0.03048 0.23770 -0.26985 0.02135 37 10 C 1S 0.05419 0.00609 -0.12127 -0.01195 -0.07637 38 1PX -0.03258 -0.04068 -0.03686 0.07299 -0.00018 39 1PY -0.01496 -0.03482 -0.16465 0.13290 -0.10283 40 1PZ -0.01867 -0.05967 -0.25522 0.31580 -0.05164 41 11 C 1S -0.00707 -0.03277 -0.10972 0.05227 -0.06073 42 1PX 0.11009 0.05329 -0.20772 -0.22966 -0.26452 43 1PY -0.07133 -0.02406 0.20009 0.07782 0.18144 44 1PZ 0.04165 0.01577 0.00773 0.00665 0.06397 45 12 C 1S 0.08871 0.03928 -0.09521 -0.05968 -0.02750 46 1PX 0.04351 0.02176 0.13375 0.11630 0.25198 47 1PY 0.00933 0.05021 0.02990 -0.06853 -0.02716 48 1PZ -0.04123 -0.04131 0.02602 -0.11250 -0.10282 49 13 H 1S 0.05899 0.00578 0.07552 0.25815 -0.03717 50 14 H 1S -0.16881 -0.11191 -0.13134 -0.12448 0.15748 51 15 H 1S -0.28667 0.43580 -0.05257 0.07014 0.00910 52 16 H 1S 0.26819 0.27858 -0.06890 -0.05142 0.19163 53 17 H 1S -0.07829 0.04737 0.31219 -0.23568 -0.07095 54 18 H 1S -0.03930 -0.04314 -0.14831 0.25752 -0.00818 55 19 H 1S -0.12456 -0.03173 0.31162 0.16436 0.28811 56 20 H 1S 0.01482 0.03998 0.13280 0.13103 0.22302 57 21 H 1S -0.09949 0.10258 -0.19368 -0.12190 0.24797 58 22 H 1S 0.22418 0.30579 0.19173 0.20101 -0.19744 59 23 H 1S 0.33232 -0.27271 0.06166 0.01547 0.02385 60 24 H 1S -0.23158 -0.11024 0.17520 0.11068 -0.18162 61 25 H 1S -0.10221 -0.03389 0.01224 -0.11743 -0.18314 62 26 H 1S 0.06983 0.05036 -0.11450 -0.20006 -0.20081 63 27 H 1S -0.00218 0.06740 0.31859 -0.27569 0.12158 64 28 H 1S 0.03044 0.00162 -0.03011 0.18867 -0.06356 65 29 H 1S 0.06282 0.14630 -0.07163 -0.01103 0.04815 66 30 H 1S -0.08970 0.03960 -0.03474 -0.10987 -0.21747 56 57 58 59 60 V V V V V Eigenvalues -- 0.23135 0.23414 0.23843 0.23910 0.24151 1 1 C 1S -0.12633 -0.25671 -0.24098 -0.02530 -0.13279 2 1PX -0.00143 0.13726 0.14062 -0.01332 0.04450 3 1PY -0.02893 0.02450 0.09438 -0.00611 0.02099 4 1PZ 0.09586 0.17583 0.22491 0.04310 0.20318 5 2 C 1S 0.25708 0.00430 -0.05493 -0.04374 -0.01013 6 1PX 0.29053 -0.03614 -0.04855 0.07084 -0.00996 7 1PY 0.02784 -0.05924 -0.04339 -0.05360 -0.01779 8 1PZ 0.02062 -0.03471 -0.02227 -0.02231 -0.04597 9 3 C 1S -0.21662 -0.00127 0.09452 0.35256 0.00320 10 1PX -0.08994 0.04759 0.00716 -0.04715 0.01768 11 1PY -0.25236 0.03146 0.06566 0.13828 -0.01358 12 1PZ -0.08023 0.02742 -0.06260 -0.06960 0.04048 13 4 C 1S -0.02455 0.02587 0.16920 -0.14908 -0.14153 14 1PX 0.03685 -0.03240 0.02652 0.03524 0.02070 15 1PY 0.03295 0.02819 0.00951 -0.06109 0.01591 16 1PZ 0.01761 -0.02441 0.14546 0.00558 -0.06898 17 5 C 1S -0.03982 0.05196 -0.05660 0.17071 0.19423 18 1PX 0.03706 -0.02807 -0.02724 -0.07845 -0.07563 19 1PY 0.04350 -0.05963 0.05051 -0.02412 -0.03289 20 1PZ 0.05702 0.07973 -0.06093 -0.04375 0.02260 21 6 C 1S 0.02011 -0.06875 0.32206 -0.09405 -0.09935 22 1PX -0.04647 -0.01692 0.00699 0.02540 -0.00332 23 1PY -0.04379 0.08250 -0.20627 0.04281 0.00166 24 1PZ -0.06027 -0.15998 -0.03917 -0.00603 -0.07670 25 7 C 1S 0.04046 -0.25158 0.01065 0.01121 0.15618 26 1PX -0.05888 -0.18180 -0.03069 0.01712 0.07775 27 1PY 0.03718 0.01284 0.01136 -0.02563 -0.05621 28 1PZ -0.02607 0.28948 -0.10792 -0.01618 -0.18912 29 8 C 1S -0.23216 0.02715 0.04010 -0.04268 0.02076 30 1PX 0.32317 0.01811 -0.05612 -0.06997 0.00732 31 1PY -0.02495 -0.00311 -0.00091 -0.06810 0.01935 32 1PZ -0.02584 -0.02717 0.01706 -0.02843 0.03721 33 9 C 1S 0.14056 -0.06070 0.05623 0.38333 -0.12603 34 1PX -0.07292 0.04084 -0.00247 -0.00434 -0.04528 35 1PY 0.18859 -0.03896 0.03730 0.18294 -0.01962 36 1PZ 0.17964 -0.04252 0.01055 0.01708 -0.01819 37 10 C 1S -0.04928 -0.07985 0.07167 -0.11833 0.34063 38 1PX -0.07513 -0.07863 0.06123 -0.00533 0.16869 39 1PY -0.05864 0.00448 -0.03501 -0.07615 0.03063 40 1PZ -0.09800 0.11376 -0.07028 -0.01402 -0.02352 41 11 C 1S -0.01243 -0.08729 0.00488 0.10607 -0.08310 42 1PX 0.09747 -0.03444 -0.04735 -0.03246 -0.04112 43 1PY -0.05168 -0.02776 0.06122 0.00640 -0.07478 44 1PZ -0.01164 -0.06939 0.08069 0.06402 -0.03315 45 12 C 1S -0.05836 -0.13214 0.21080 -0.08599 -0.19316 46 1PX -0.05073 0.13547 0.04448 -0.00396 -0.04962 47 1PY 0.08981 0.12158 -0.09341 0.04207 0.14432 48 1PZ 0.03106 -0.17450 -0.04327 -0.01241 0.06860 49 13 H 1S 0.38463 -0.04387 -0.07549 -0.27217 -0.01749 50 14 H 1S -0.02169 0.01469 -0.21891 0.08405 0.13204 51 15 H 1S 0.02588 -0.11713 0.09170 -0.12745 -0.17883 52 16 H 1S -0.08178 0.04982 -0.37755 0.09771 0.03924 53 17 H 1S -0.04152 0.01389 -0.04185 -0.30933 0.09541 54 18 H 1S -0.01842 0.16139 -0.12323 0.06039 -0.30090 55 19 H 1S -0.08369 0.08339 0.03944 -0.06558 0.05374 56 20 H 1S 0.03127 0.28278 -0.11110 0.07277 0.11077 57 21 H 1S 0.08418 0.03632 -0.10851 -0.31299 0.03351 58 22 H 1S 0.02275 -0.04775 -0.10263 0.15089 0.10589 59 23 H 1S 0.07915 0.00753 -0.01720 -0.17330 -0.14811 60 24 H 1S 0.04427 0.14360 -0.17708 0.05013 0.10507 61 25 H 1S 0.13126 -0.01933 -0.21844 0.07437 0.25621 62 26 H 1S 0.08566 0.08122 -0.08554 -0.12661 0.06991 63 27 H 1S 0.15671 0.02136 -0.02174 0.12426 -0.29009 64 28 H 1S -0.33320 0.09485 -0.05582 -0.33212 0.09423 65 29 H 1S 0.16264 0.35897 0.40908 0.05178 0.26981 66 30 H 1S -0.03284 0.45493 -0.08115 -0.03122 -0.28821 61 62 63 64 65 V V V V V Eigenvalues -- 0.24199 0.24294 0.24405 0.24576 0.25181 1 1 C 1S -0.04452 0.07054 -0.03954 -0.02689 0.00557 2 1PX 0.02909 -0.02234 0.05976 -0.02597 0.07162 3 1PY 0.01293 -0.03928 0.00759 -0.00037 0.03678 4 1PZ 0.10115 -0.04103 0.07580 -0.00716 0.18863 5 2 C 1S -0.06372 -0.00752 -0.03009 0.00943 -0.15090 6 1PX -0.06903 0.03123 -0.01605 0.04657 -0.23086 7 1PY -0.02791 -0.00930 -0.01047 -0.04469 0.08458 8 1PZ -0.01918 0.01502 -0.03660 -0.01202 -0.01159 9 3 C 1S 0.00905 0.09017 0.12134 0.11196 -0.20330 10 1PX 0.04606 0.00324 0.00648 -0.00576 0.04550 11 1PY 0.03852 0.06481 0.06223 0.04099 -0.05085 12 1PZ -0.02860 -0.07689 0.10252 -0.03168 0.06624 13 4 C 1S 0.25250 0.30423 -0.28234 0.00937 0.03143 14 1PX -0.04890 -0.07570 -0.06894 0.00854 -0.01737 15 1PY 0.02614 -0.01035 -0.12115 -0.01472 0.04935 16 1PZ 0.12717 0.16182 -0.22495 0.03889 -0.04047 17 5 C 1S -0.10457 -0.24520 -0.40574 0.02065 0.02483 18 1PX 0.05452 0.14483 0.23716 -0.02968 0.05643 19 1PY -0.02925 -0.02549 0.12781 0.01038 -0.05108 20 1PZ -0.03432 -0.02995 0.15512 -0.03968 0.05645 21 6 C 1S -0.05146 -0.15418 0.06271 0.09832 -0.29652 22 1PX -0.02596 -0.05915 -0.13277 0.04349 -0.10386 23 1PY 0.03032 0.11633 -0.04222 -0.04193 0.06061 24 1PZ -0.01125 -0.00362 -0.06636 0.06142 -0.18021 25 7 C 1S 0.13605 -0.05130 0.00722 0.12547 -0.01590 26 1PX 0.10157 0.01649 0.03235 0.03914 0.06302 27 1PY -0.05919 -0.03351 -0.01677 -0.02506 -0.03104 28 1PZ -0.14066 0.06062 -0.03895 -0.09190 -0.15360 29 8 C 1S 0.06984 -0.02197 0.02316 -0.01937 0.14878 30 1PX -0.06823 -0.02579 -0.02839 0.02213 -0.22801 31 1PY 0.04549 -0.06809 -0.00463 0.04826 -0.06861 32 1PZ 0.03113 -0.04302 0.01378 0.02186 0.00294 33 9 C 1S -0.08890 0.16601 0.00785 -0.00462 0.17788 34 1PX 0.06104 -0.06451 0.00986 0.07694 0.03036 35 1PY -0.08583 0.10860 0.00211 -0.00705 0.04525 36 1PZ -0.03219 0.00918 -0.01623 -0.06125 -0.02764 37 10 C 1S -0.23544 0.25939 -0.01280 -0.17381 -0.10387 38 1PX -0.13417 0.16206 -0.00799 -0.15445 -0.02629 39 1PY 0.04599 -0.04063 0.00089 -0.03584 -0.04620 40 1PZ 0.03433 -0.00162 0.01208 0.16591 0.01661 41 11 C 1S 0.24809 -0.16958 0.00607 -0.43415 -0.07222 42 1PX 0.08133 -0.08214 0.00636 0.08793 0.03564 43 1PY -0.06026 -0.03383 -0.01124 0.02051 0.06179 44 1PZ 0.06146 -0.07480 -0.00553 -0.31779 -0.02482 45 12 C 1S -0.27886 -0.10557 -0.04285 -0.01285 0.24307 46 1PX -0.09317 0.02415 -0.01894 -0.02087 -0.07011 47 1PY 0.14550 0.07532 0.03203 0.04961 -0.11864 48 1PZ 0.04993 0.00294 0.01160 0.15830 0.08504 49 13 H 1S -0.02791 -0.06081 -0.15887 -0.08137 0.11899 50 14 H 1S -0.23155 -0.28222 0.35419 -0.03291 0.00544 51 15 H 1S 0.09794 0.21536 0.29376 0.00413 -0.04652 52 16 H 1S 0.03957 0.16325 -0.12240 -0.06356 0.15013 53 17 H 1S 0.05070 -0.11943 -0.01781 -0.05483 -0.14601 54 18 H 1S 0.23876 -0.24338 0.01954 0.26677 0.08085 55 19 H 1S -0.25702 0.16101 -0.01242 0.29271 0.05475 56 20 H 1S 0.16807 0.09378 0.02584 -0.05089 -0.30387 57 21 H 1S -0.00701 -0.11198 -0.03101 -0.09615 0.18522 58 22 H 1S -0.21063 -0.25066 0.17950 0.00424 -0.04438 59 23 H 1S 0.06920 0.20428 0.45415 -0.04934 0.03673 60 24 H 1S 0.04059 0.12461 0.04370 -0.12813 0.38165 61 25 H 1S 0.32211 0.08791 0.05721 0.09681 -0.13048 62 26 H 1S -0.15457 0.12704 0.00280 0.50667 0.06366 63 27 H 1S 0.17413 -0.21542 0.00505 0.09337 0.08058 64 28 H 1S 0.12512 -0.16420 0.00773 0.04918 -0.10709 65 29 H 1S 0.12090 -0.09928 0.09535 0.01230 0.15107 66 30 H 1S -0.25165 0.07459 -0.04899 -0.16985 -0.11840 66 V Eigenvalues -- 0.25380 1 1 C 1S -0.11405 2 1PX -0.07911 3 1PY -0.12150 4 1PZ 0.06987 5 2 C 1S 0.17866 6 1PX 0.28341 7 1PY -0.14117 8 1PZ -0.05483 9 3 C 1S 0.26162 10 1PX -0.01272 11 1PY 0.06722 12 1PZ -0.06314 13 4 C 1S 0.02698 14 1PX -0.04584 15 1PY -0.03630 16 1PZ 0.06315 17 5 C 1S -0.01420 18 1PX 0.06480 19 1PY -0.03766 20 1PZ -0.01092 21 6 C 1S -0.24829 22 1PX -0.04378 23 1PY 0.10519 24 1PZ -0.08437 25 7 C 1S 0.10337 26 1PX -0.08391 27 1PY 0.13354 28 1PZ -0.04847 29 8 C 1S -0.18588 30 1PX 0.28037 31 1PY 0.13429 32 1PZ 0.05975 33 9 C 1S -0.24315 34 1PX 0.00646 35 1PY -0.07215 36 1PZ 0.01971 37 10 C 1S -0.00947 38 1PX -0.04895 39 1PY 0.05125 40 1PZ -0.03543 41 11 C 1S 0.03174 42 1PX 0.04219 43 1PY 0.03649 44 1PZ 0.03858 45 12 C 1S 0.22828 46 1PX -0.02236 47 1PY -0.14060 48 1PZ 0.01196 49 13 H 1S -0.16918 50 14 H 1S -0.04474 51 15 H 1S 0.01964 52 16 H 1S 0.18517 53 17 H 1S 0.17734 54 18 H 1S 0.01392 55 19 H 1S -0.03174 56 20 H 1S -0.23294 57 21 H 1S -0.20474 58 22 H 1S -0.03396 59 23 H 1S 0.02824 60 24 H 1S 0.25667 61 25 H 1S -0.17639 62 26 H 1S -0.03168 63 27 H 1S 0.02152 64 28 H 1S 0.16355 65 29 H 1S 0.08092 66 30 H 1S -0.05675 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10280 2 1PX -0.01318 0.97292 3 1PY -0.02445 -0.01445 0.99120 4 1PZ -0.04705 0.03556 0.01234 1.05130 5 2 C 1S 0.19429 -0.04235 0.44676 0.11381 1.10780 6 1PX -0.10459 0.05541 -0.18507 -0.04769 -0.02221 7 1PY -0.37866 0.03333 -0.64958 -0.20451 0.01683 8 1PZ -0.11977 -0.00862 -0.24465 0.06194 -0.01618 9 3 C 1S -0.00626 0.01161 -0.02127 -0.00186 0.26100 10 1PX -0.00093 0.01801 -0.02537 -0.00888 0.41828 11 1PY 0.01683 -0.00315 0.04103 0.00815 -0.29407 12 1PZ 0.01411 -0.00450 0.02615 0.00045 -0.15383 13 4 C 1S -0.01657 0.00755 -0.01220 -0.01541 -0.00375 14 1PX -0.00643 0.00184 -0.01324 -0.00471 -0.00991 15 1PY 0.00455 -0.00498 -0.01477 0.00509 0.00078 16 1PZ 0.01406 -0.00469 0.01427 0.01331 0.00169 17 5 C 1S -0.00814 -0.00074 0.00138 0.00353 -0.02437 18 1PX -0.00670 -0.00842 0.01527 -0.01185 -0.02193 19 1PY -0.00029 -0.00703 0.00837 0.00115 -0.00539 20 1PZ 0.01596 0.00376 -0.01856 0.00428 0.00062 21 6 C 1S 0.21570 -0.20807 -0.22265 0.30499 -0.00176 22 1PX 0.24973 -0.10707 -0.23874 0.29739 -0.00148 23 1PY 0.23437 -0.20414 -0.11985 0.27872 -0.00773 24 1PZ -0.31134 0.26815 0.29905 -0.31209 -0.00242 25 7 C 1S 0.17577 0.41684 -0.10643 0.01000 -0.02357 26 1PX -0.42104 -0.72394 0.15867 -0.01334 0.00206 27 1PY -0.09482 -0.13695 0.05099 -0.02609 -0.01665 28 1PZ 0.00728 0.00848 -0.02735 0.06346 -0.00689 29 8 C 1S -0.02326 -0.00357 -0.01693 -0.00622 0.32035 30 1PX -0.00339 -0.01736 -0.00139 0.00042 -0.50405 31 1PY -0.00788 -0.01114 -0.02957 0.00417 0.12381 32 1PZ 0.01221 -0.01097 0.01103 -0.01748 -0.00069 33 9 C 1S 0.03167 0.02269 0.03309 0.00958 -0.00680 34 1PX -0.04325 -0.02770 -0.04738 -0.01443 0.02331 35 1PY -0.02716 -0.01931 -0.02663 -0.00748 -0.00162 36 1PZ -0.01843 -0.01248 -0.01598 -0.00705 0.00111 37 10 C 1S 0.00211 0.00875 -0.00541 0.00077 0.02085 38 1PX 0.00280 -0.00334 0.00795 -0.00004 -0.03151 39 1PY -0.00202 -0.00125 -0.00399 0.00011 0.02110 40 1PZ -0.00032 -0.00246 0.00417 0.00044 -0.01364 41 11 C 1S 0.01180 0.02347 -0.00701 0.00078 0.00499 42 1PX -0.01332 -0.02429 0.00294 -0.00105 0.00143 43 1PY -0.01293 -0.02182 0.00131 -0.00297 0.00190 44 1PZ -0.01755 -0.03254 0.00783 -0.00058 -0.00415 45 12 C 1S -0.00599 -0.01860 0.01106 -0.00645 0.01799 46 1PX 0.01900 0.03641 -0.01016 -0.00040 -0.01593 47 1PY 0.00362 -0.01753 0.00814 -0.00234 0.01792 48 1PZ -0.00527 0.01314 -0.00456 0.00240 -0.02260 49 13 H 1S 0.03723 -0.00521 0.07252 0.01386 -0.00065 50 14 H 1S -0.00100 0.00028 0.00088 0.00045 -0.00147 51 15 H 1S 0.03870 -0.02569 -0.03255 0.03827 0.01046 52 16 H 1S -0.00746 0.00462 -0.00198 -0.00533 0.03457 53 17 H 1S 0.00013 -0.00080 0.00036 -0.00346 0.00945 54 18 H 1S 0.00161 0.00202 0.00000 0.00031 0.00049 55 19 H 1S -0.00421 -0.00970 0.00224 -0.00064 0.00426 56 20 H 1S -0.02313 -0.03994 0.00609 -0.00065 -0.00017 57 21 H 1S -0.00540 -0.00468 -0.00985 0.00456 0.00000 58 22 H 1S 0.00575 -0.00268 0.00408 0.00600 0.03887 59 23 H 1S -0.00748 0.00124 0.01044 -0.00888 -0.00111 60 24 H 1S 0.00736 0.00816 0.00020 -0.00589 0.00197 61 25 H 1S 0.01907 0.03626 -0.01254 0.00092 -0.00356 62 26 H 1S 0.00032 0.00053 -0.00020 0.00037 0.00044 63 27 H 1S 0.00421 0.00117 0.00640 0.00152 -0.00793 64 28 H 1S -0.00362 -0.00479 0.00194 0.00170 -0.00993 65 29 H 1S 0.53898 -0.30717 -0.12222 -0.75353 -0.00192 66 30 H 1S -0.01078 -0.01868 0.01897 -0.00518 0.02485 6 7 8 9 10 6 1PX 0.96114 7 1PY 0.01114 0.96675 8 1PZ 0.02315 -0.01028 1.02490 9 3 C 1S -0.31145 0.24540 0.11838 1.07696 10 1PX -0.35484 0.37608 0.16244 -0.02521 1.03492 11 1PY 0.31684 -0.14106 -0.12658 0.05156 0.01980 12 1PZ 0.16611 -0.15139 0.09124 -0.00521 0.06954 13 4 C 1S -0.00547 -0.00223 0.00530 0.19658 -0.23265 14 1PX 0.00008 -0.02727 0.02164 0.23927 -0.16306 15 1PY 0.00355 0.00570 -0.00337 0.21853 -0.22894 16 1PZ 0.00589 0.01269 -0.01580 -0.29345 0.29429 17 5 C 1S 0.01361 0.01170 0.00298 -0.00342 0.00785 18 1PX 0.00732 0.02310 0.00561 -0.00096 0.00409 19 1PY 0.00809 -0.02436 -0.00730 -0.00812 0.01807 20 1PZ 0.00513 -0.01074 0.00071 0.01403 -0.00754 21 6 C 1S 0.00176 0.00228 0.00040 -0.00949 0.00403 22 1PX 0.00623 0.00581 0.00770 0.00861 -0.00373 23 1PY -0.00007 0.00927 0.02835 -0.00800 0.00571 24 1PZ -0.00549 -0.00269 -0.00129 -0.00113 -0.00064 25 7 C 1S 0.00209 -0.00786 0.01389 0.03129 0.04445 26 1PX -0.01674 0.00973 0.01344 -0.02057 -0.02713 27 1PY 0.00086 -0.02874 0.00882 0.03346 0.04841 28 1PZ -0.00145 0.00424 -0.01733 0.00989 0.01590 29 8 C 1S 0.50678 0.10830 0.01118 -0.00563 -0.02585 30 1PX -0.56279 -0.07847 -0.07700 0.02229 0.04605 31 1PY 0.10396 0.20895 -0.25760 -0.02106 -0.01914 32 1PZ 0.04867 -0.26356 0.86029 0.00344 -0.00979 33 9 C 1S -0.02457 -0.01990 -0.00046 -0.00024 0.00271 34 1PX 0.04399 0.01681 0.01177 -0.00245 -0.00531 35 1PY 0.02056 0.01044 0.01330 -0.00519 -0.00793 36 1PZ 0.00722 0.02935 -0.06115 -0.00583 -0.00558 37 10 C 1S 0.02244 0.01492 -0.02409 -0.00121 -0.00211 38 1PX -0.03180 -0.02198 0.04143 0.00171 0.00251 39 1PY 0.02453 0.01463 -0.02386 -0.00119 -0.00262 40 1PZ -0.01395 -0.00820 0.01300 0.00115 0.00154 41 11 C 1S 0.00680 0.00732 -0.01023 -0.00137 -0.00215 42 1PX 0.00107 -0.00403 0.00663 0.00050 0.00061 43 1PY 0.00267 -0.00050 0.00068 0.00020 0.00032 44 1PZ -0.00741 -0.00366 -0.00316 0.00097 0.00206 45 12 C 1S 0.00509 0.00638 -0.04925 -0.00357 -0.00356 46 1PX -0.00311 -0.00766 0.04443 0.00445 0.00500 47 1PY 0.00472 0.01469 -0.05457 -0.00491 -0.00501 48 1PZ -0.00816 -0.00659 0.05293 0.00412 0.00462 49 13 H 1S 0.01247 0.01147 0.01025 0.50981 0.25314 50 14 H 1S 0.00255 -0.00532 -0.00210 0.00027 0.00187 51 15 H 1S -0.00701 -0.00815 0.00231 0.03686 -0.03459 52 16 H 1S -0.01569 -0.05506 -0.02033 0.00382 0.00028 53 17 H 1S 0.02129 -0.03249 0.10311 0.00186 -0.00060 54 18 H 1S 0.00067 0.00084 -0.00175 -0.00056 -0.00064 55 19 H 1S 0.00335 -0.00084 -0.00120 -0.00016 -0.00026 56 20 H 1S -0.00155 -0.00511 0.00645 0.00065 0.00082 57 21 H 1S -0.00883 0.00495 -0.03178 0.50522 -0.47809 58 22 H 1S -0.03494 0.03637 0.00900 -0.00934 0.00260 59 23 H 1S -0.00095 0.00084 -0.00128 -0.00800 0.00709 60 24 H 1S 0.00056 0.00179 0.00298 -0.00082 0.00144 61 25 H 1S 0.00076 -0.00583 0.01336 0.00435 0.00598 62 26 H 1S 0.00027 0.00104 -0.00394 0.00012 0.00045 63 27 H 1S -0.00948 -0.00711 0.01058 0.00139 0.00181 64 28 H 1S -0.01478 0.02269 -0.06679 0.00071 0.00535 65 29 H 1S 0.00801 0.01914 -0.00496 0.00614 0.01004 66 30 H 1S 0.01587 -0.03788 0.07823 -0.00268 -0.00671 11 12 13 14 15 11 1PY 1.05559 12 1PZ 0.02498 1.08558 13 4 C 1S -0.24802 0.27300 1.08786 14 1PX -0.24270 0.27884 -0.01851 1.08941 15 1PY -0.15104 0.27918 0.01222 -0.04696 0.99874 16 1PZ 0.29913 -0.27676 0.04045 0.05232 0.00163 17 5 C 1S 0.00820 0.00684 0.20242 -0.05565 -0.40797 18 1PX -0.00013 -0.01180 0.09870 0.06061 -0.15170 19 1PY 0.02179 -0.00757 0.41091 -0.11872 -0.62474 20 1PZ 0.00748 0.01031 0.13203 -0.04849 -0.24633 21 6 C 1S 0.01107 -0.00920 -0.00506 -0.01406 0.00769 22 1PX -0.00874 0.00436 -0.00587 0.01394 -0.01362 23 1PY 0.00821 -0.00934 -0.01037 0.00530 0.02032 24 1PZ -0.00006 0.00315 -0.01105 -0.00032 0.01347 25 7 C 1S -0.02605 -0.01892 0.00104 -0.00423 -0.00218 26 1PX 0.01643 0.01407 -0.00705 -0.00004 0.00130 27 1PY -0.02675 -0.01408 -0.00448 -0.00553 -0.00241 28 1PZ -0.00762 -0.00772 0.00140 0.00007 0.00117 29 8 C 1S -0.00268 -0.00099 0.01587 0.01821 0.01185 30 1PX -0.01906 -0.00360 -0.01430 -0.01478 -0.01132 31 1PY 0.01120 0.02494 0.02016 0.02385 0.01903 32 1PZ 0.00937 -0.05173 -0.04547 -0.05753 -0.04322 33 9 C 1S -0.00626 -0.00442 -0.00116 -0.00175 -0.00097 34 1PX 0.00797 0.00414 0.00135 0.00163 0.00134 35 1PY 0.00247 0.00230 0.00040 0.00097 0.00032 36 1PZ 0.00169 0.00101 0.00433 0.00497 0.00463 37 10 C 1S 0.00174 0.00266 0.00243 0.00289 0.00221 38 1PX -0.00278 -0.00404 -0.00385 -0.00470 -0.00380 39 1PY 0.00197 0.00293 0.00248 0.00324 0.00240 40 1PZ -0.00149 -0.00134 -0.00147 -0.00174 -0.00141 41 11 C 1S 0.00091 0.00114 0.00111 0.00110 0.00080 42 1PX -0.00013 -0.00010 -0.00048 -0.00029 -0.00030 43 1PY -0.00006 0.00005 -0.00037 -0.00023 0.00001 44 1PZ -0.00085 -0.00037 -0.00087 -0.00082 -0.00009 45 12 C 1S 0.00290 0.00460 0.00302 0.00331 0.00259 46 1PX -0.00337 -0.00451 -0.00265 -0.00310 -0.00258 47 1PY 0.00374 0.00521 0.00344 0.00459 0.00352 48 1PZ -0.00315 -0.00514 -0.00329 -0.00449 -0.00310 49 13 H 1S 0.70510 0.38226 -0.00963 -0.00526 0.00276 50 14 H 1S 0.00107 -0.01048 0.50616 0.42911 -0.04280 51 15 H 1S -0.03611 0.03649 -0.01168 -0.00550 0.00318 52 16 H 1S -0.00140 0.00547 0.03542 -0.00623 -0.05855 53 17 H 1S 0.00052 -0.00689 -0.00571 -0.00737 -0.00596 54 18 H 1S -0.00025 -0.00022 0.00016 0.00016 0.00017 55 19 H 1S 0.00041 0.00016 0.00014 0.00022 0.00020 56 20 H 1S -0.00057 0.00005 -0.00131 -0.00069 -0.00059 57 21 H 1S 0.18353 -0.66658 0.00269 0.00507 -0.00667 58 22 H 1S 0.00824 -0.00281 0.51217 -0.74292 0.38331 59 23 H 1S 0.00341 -0.01017 0.00206 0.00942 0.00734 60 24 H 1S -0.00087 -0.00070 -0.00831 0.00544 0.01172 61 25 H 1S -0.00361 -0.00312 -0.00079 -0.00138 -0.00091 62 26 H 1S -0.00035 0.00008 0.00022 0.00061 0.00027 63 27 H 1S -0.00137 -0.00116 -0.00117 -0.00141 -0.00119 64 28 H 1S -0.00192 0.00437 0.00366 0.00493 0.00374 65 29 H 1S -0.00980 0.00231 0.00177 0.00242 0.00071 66 30 H 1S 0.00295 -0.00202 -0.00629 -0.00565 -0.00317 16 17 18 19 20 16 1PZ 1.06391 17 5 C 1S -0.15942 1.08730 18 1PX -0.06267 -0.03975 1.03245 19 1PY -0.26944 -0.01644 0.01931 1.00348 20 1PZ -0.01220 -0.00425 0.01748 -0.04291 1.12522 21 6 C 1S -0.00511 0.20027 0.38204 -0.20197 -0.08241 22 1PX -0.00359 -0.36381 -0.51792 0.33732 0.11841 23 1PY 0.00534 0.23521 0.36403 -0.11818 -0.07505 24 1PZ -0.00548 0.07748 0.12289 -0.06794 0.05302 25 7 C 1S 0.00069 0.01886 0.02894 -0.01640 -0.01214 26 1PX 0.00596 -0.03582 -0.05362 0.02930 0.02033 27 1PY 0.00601 -0.00943 -0.01189 0.00428 0.00302 28 1PZ -0.00100 0.00169 0.00205 -0.00291 -0.00056 29 8 C 1S -0.02274 0.00334 0.00240 0.00166 0.00142 30 1PX 0.02085 -0.00518 -0.00483 -0.00136 -0.00034 31 1PY -0.02490 0.00692 0.00531 0.00079 0.00131 32 1PZ 0.05305 -0.00979 -0.00386 -0.00257 -0.00645 33 9 C 1S 0.00132 -0.00057 0.00006 -0.00097 -0.00058 34 1PX -0.00162 0.00089 0.00028 0.00099 0.00062 35 1PY -0.00143 -0.00008 -0.00045 0.00054 0.00040 36 1PZ -0.00567 0.00085 0.00037 0.00063 0.00062 37 10 C 1S -0.00310 0.00162 0.00182 -0.00050 -0.00009 38 1PX 0.00492 -0.00174 -0.00151 0.00001 -0.00032 39 1PY -0.00338 0.00037 -0.00022 0.00073 0.00042 40 1PZ 0.00200 -0.00057 -0.00041 -0.00013 -0.00008 41 11 C 1S -0.00196 0.00119 0.00151 -0.00056 -0.00039 42 1PX 0.00123 -0.00100 -0.00146 0.00075 0.00045 43 1PY 0.00004 -0.00064 -0.00097 0.00045 0.00047 44 1PZ 0.00026 -0.00130 -0.00165 0.00074 0.00086 45 12 C 1S -0.00357 0.00356 0.00647 -0.00279 -0.00014 46 1PX 0.00333 -0.00316 -0.00591 0.00222 0.00034 47 1PY -0.00448 -0.00254 -0.00449 0.00352 0.00132 48 1PZ 0.00435 0.00208 0.00352 -0.00324 -0.00108 49 13 H 1S 0.00795 0.03303 0.00711 0.05819 0.01444 50 14 H 1S 0.72895 0.00223 0.00093 -0.00592 -0.00990 51 15 H 1S 0.01149 0.51023 -0.43030 -0.41271 0.59785 52 16 H 1S -0.01749 -0.01054 -0.01090 -0.00296 -0.00064 53 17 H 1S 0.00708 -0.00130 -0.00046 -0.00035 -0.00083 54 18 H 1S -0.00038 0.00016 0.00026 -0.00020 -0.00004 55 19 H 1S -0.00007 -0.00034 -0.00037 0.00038 0.00020 56 20 H 1S 0.00098 -0.00223 -0.00480 0.00226 -0.00014 57 21 H 1S 0.00805 -0.00364 0.00220 -0.00454 -0.00167 58 22 H 1S 0.11319 -0.01097 -0.01046 -0.00543 -0.00130 59 23 H 1S 0.00388 0.50590 -0.45074 0.04031 -0.71604 60 24 H 1S 0.00276 0.00311 -0.00437 0.00777 -0.00505 61 25 H 1S 0.00110 0.00092 0.00153 -0.00116 -0.00109 62 26 H 1S -0.00026 -0.00030 -0.00059 0.00030 -0.00007 63 27 H 1S 0.00157 -0.00070 -0.00075 0.00010 -0.00004 64 28 H 1S -0.00450 0.00024 -0.00056 0.00055 0.00080 65 29 H 1S -0.00330 -0.00063 0.00438 0.00155 0.00029 66 30 H 1S 0.00665 -0.00443 -0.00672 0.00333 0.00171 21 22 23 24 25 21 6 C 1S 1.08717 22 1PX 0.00987 1.02458 23 1PY -0.04061 0.02310 1.06142 24 1PZ 0.02098 0.06480 0.02935 1.09165 25 7 C 1S -0.00651 -0.01487 0.00291 -0.00359 1.10261 26 1PX 0.01997 0.03047 0.01460 -0.01906 0.01332 27 1PY 0.01015 0.00657 0.00786 -0.00549 -0.02245 28 1PZ -0.00688 0.00148 -0.00351 0.00249 -0.04532 29 8 C 1S 0.01589 0.01295 0.01508 -0.02461 0.19614 30 1PX -0.00435 -0.00109 -0.00332 0.00704 0.09696 31 1PY 0.00877 0.01516 0.01300 -0.00496 -0.38271 32 1PZ -0.04778 -0.05462 -0.04475 0.05569 -0.11741 33 9 C 1S -0.00334 -0.00384 -0.00429 0.00395 -0.00544 34 1PX 0.00355 0.00408 0.00451 -0.00434 0.00346 35 1PY 0.00258 0.00252 0.00349 -0.00327 0.01631 36 1PZ 0.00489 0.00539 0.00479 -0.00618 0.01236 37 10 C 1S 0.00049 0.00096 0.00212 -0.00328 -0.02622 38 1PX -0.00253 -0.00338 -0.00343 0.00457 0.02053 39 1PY 0.00300 0.00294 0.00134 0.00036 0.00276 40 1PZ -0.00085 -0.00114 -0.00034 0.00002 0.00092 41 11 C 1S 0.00056 -0.00074 0.00025 -0.00227 -0.00363 42 1PX -0.00004 0.00127 -0.00050 0.00295 0.00953 43 1PY -0.00146 0.00014 0.00038 -0.00100 -0.00560 44 1PZ -0.00323 -0.00230 0.00046 -0.00256 0.00553 45 12 C 1S -0.02089 -0.01658 -0.00047 -0.01014 0.21643 46 1PX 0.02153 0.01393 0.00069 0.01401 -0.24586 47 1PY 0.00788 0.00707 -0.00543 0.01937 0.26683 48 1PZ -0.00757 -0.00512 0.00814 -0.02286 -0.29081 49 13 H 1S 0.00414 -0.00364 0.00034 -0.00171 -0.00312 50 14 H 1S -0.00810 0.01231 -0.00294 -0.00262 -0.00142 51 15 H 1S -0.00924 0.00302 -0.00804 0.00294 -0.00774 52 16 H 1S 0.51289 -0.19591 -0.76657 -0.28867 0.00130 53 17 H 1S -0.00530 -0.00692 -0.00535 0.00586 0.00682 54 18 H 1S -0.00041 -0.00027 0.00009 -0.00065 0.00170 55 19 H 1S -0.00097 -0.00076 -0.00082 0.00164 0.03462 56 20 H 1S 0.00292 0.01913 -0.00463 -0.00057 0.00525 57 21 H 1S 0.00071 0.00245 0.00303 -0.00196 0.00047 58 22 H 1S 0.03733 -0.04848 0.03447 0.01386 0.00772 59 23 H 1S 0.00143 0.01232 0.00011 0.00280 0.00204 60 24 H 1S 0.50404 0.44612 -0.05508 0.71517 -0.01460 61 25 H 1S 0.00410 0.00304 -0.00012 0.00567 -0.01115 62 26 H 1S 0.00084 0.00160 0.00049 0.00125 0.00112 63 27 H 1S -0.00022 -0.00066 -0.00113 0.00155 0.01011 64 28 H 1S 0.00499 0.00572 0.00466 -0.00654 0.03248 65 29 H 1S -0.00545 -0.00537 -0.00448 0.01867 -0.01084 66 30 H 1S 0.02055 0.01906 0.01970 -0.02211 0.53665 26 27 28 29 30 26 1PX 0.97363 27 1PY 0.01584 0.98666 28 1PZ -0.03483 0.01500 1.05204 29 8 C 1S 0.05557 0.44373 0.12273 1.10809 30 1PX 0.06015 0.16782 0.04634 0.02260 0.95917 31 1PY -0.05088 -0.64730 -0.21834 0.01494 -0.01143 32 1PZ -0.00399 -0.24354 0.05919 -0.01393 -0.02410 33 9 C 1S -0.01259 -0.01927 -0.00243 0.26068 0.31647 34 1PX 0.01930 0.02983 0.00999 -0.41616 -0.35900 35 1PY 0.00477 0.03905 0.00802 -0.29100 -0.31815 36 1PZ 0.00557 0.02573 0.00183 -0.16365 -0.17823 37 10 C 1S -0.01047 -0.01413 -0.01849 -0.00524 0.00559 38 1PX 0.00291 0.02304 0.02123 0.00667 -0.00908 39 1PY 0.00608 -0.03598 0.00732 0.00182 -0.00413 40 1PZ -0.00995 0.01397 -0.00866 0.00858 0.00112 41 11 C 1S 0.00144 -0.00463 -0.00454 -0.02931 -0.01585 42 1PX 0.00275 -0.01510 0.01279 0.00524 -0.00396 43 1PY 0.00340 0.00592 0.00920 -0.00107 -0.00749 44 1PZ -0.00431 -0.01488 0.00667 0.02510 0.01332 45 12 C 1S 0.20106 -0.23715 0.30298 -0.00081 -0.00229 46 1PX -0.09808 0.24509 -0.27469 0.00070 0.00665 47 1PY 0.22237 -0.16458 0.30917 -0.00801 -0.00148 48 1PZ -0.24114 0.29993 -0.27938 0.00121 0.00673 49 13 H 1S 0.00584 0.00342 0.00055 -0.01573 0.01754 50 14 H 1S 0.00158 -0.00078 -0.00011 0.00188 -0.00273 51 15 H 1S 0.01617 0.00320 -0.00049 0.00347 -0.00042 52 16 H 1S -0.00626 -0.00614 -0.00203 -0.00393 0.00022 53 17 H 1S 0.00309 0.01732 0.01054 0.00004 0.00217 54 18 H 1S 0.00659 0.00521 0.00078 0.00167 0.00229 55 19 H 1S 0.02237 -0.03098 0.03950 0.01139 0.00712 56 20 H 1S -0.01257 -0.00546 -0.00727 0.01768 0.00606 57 21 H 1S -0.00135 -0.00301 -0.00363 0.02478 -0.03836 58 22 H 1S -0.00692 0.00537 0.00157 -0.00639 0.00599 59 23 H 1S -0.00469 -0.00073 0.00033 -0.00061 -0.00060 60 24 H 1S 0.02698 0.00861 0.00263 0.00208 -0.00034 61 25 H 1S 0.00456 0.00144 -0.00437 0.02329 0.01047 62 26 H 1S 0.00216 -0.00286 0.00239 0.00392 0.00102 63 27 H 1S 0.00424 0.00465 0.00461 0.03809 0.03491 64 28 H 1S 0.00592 0.06128 0.01006 0.00020 -0.00990 65 29 H 1S 0.02014 0.01848 -0.00387 0.02715 -0.01797 66 30 H 1S 0.30195 -0.11471 -0.75854 -0.00115 -0.00685 31 32 33 34 35 31 1PY 0.96277 32 1PZ -0.00699 1.01612 33 9 C 1S 0.23952 0.11765 1.07752 34 1PX -0.36475 -0.16953 0.01963 1.01099 35 1PY -0.13299 -0.12868 0.05223 -0.00026 1.04699 36 1PZ -0.15341 0.08577 0.00756 -0.05456 0.00346 37 10 C 1S 0.00008 0.00465 0.19729 0.30852 -0.28362 38 1PX 0.02662 -0.01079 -0.33217 -0.36683 0.38587 39 1PY 0.00287 0.00064 0.26156 0.37153 -0.23906 40 1PZ 0.01265 -0.00374 -0.11912 -0.15844 0.14017 41 11 C 1S 0.01346 0.00405 -0.00369 0.00259 0.00494 42 1PX -0.02184 -0.01970 0.01311 0.01565 0.00645 43 1PY -0.03711 -0.00764 -0.00998 -0.01419 0.01765 44 1PZ -0.01930 -0.00888 -0.00457 0.00805 -0.00519 45 12 C 1S 0.00105 0.00008 -0.00728 -0.00367 0.01066 46 1PX -0.00583 -0.00672 -0.00438 0.00053 0.00459 47 1PY 0.00993 0.02493 -0.00837 -0.00648 0.01216 48 1PZ -0.00978 -0.00134 -0.00352 -0.00180 0.00409 49 13 H 1S 0.00583 -0.02179 0.00215 -0.00625 -0.00178 50 14 H 1S 0.00019 0.00200 0.00018 -0.00029 -0.00010 51 15 H 1S 0.00343 -0.01509 -0.00032 0.00007 0.00031 52 16 H 1S -0.00922 0.01776 0.00449 -0.00621 -0.00372 53 17 H 1S 0.01412 -0.03410 0.50729 0.28294 0.47719 54 18 H 1S 0.00207 0.00460 -0.00159 -0.00961 0.00543 55 19 H 1S -0.00635 0.00299 0.03733 0.04115 -0.04228 56 20 H 1S -0.02709 -0.01478 0.00245 0.00163 -0.00101 57 21 H 1S -0.02452 0.09364 0.00043 0.00236 0.00252 58 22 H 1S -0.00985 0.02084 0.00123 -0.00124 -0.00109 59 23 H 1S -0.00080 0.00542 0.00010 -0.00002 -0.00016 60 24 H 1S -0.00166 0.00096 -0.00129 0.00162 0.00116 61 25 H 1S -0.03728 -0.01314 0.00021 -0.00056 -0.00027 62 26 H 1S -0.00622 0.00938 -0.01125 -0.01639 0.00996 63 27 H 1S 0.03179 0.00545 -0.00932 -0.00289 0.00904 64 28 H 1S 0.00495 0.02710 0.50567 -0.21739 0.48338 65 29 H 1S -0.03749 0.07483 -0.00370 0.00713 0.00402 66 30 H 1S 0.01850 -0.00839 0.00509 -0.01120 -0.00753 36 37 38 39 40 36 1PZ 1.12286 37 10 C 1S 0.12383 1.08734 38 1PX -0.17096 0.04627 1.03138 39 1PY 0.13427 0.00455 0.01664 1.01042 40 1PZ 0.00896 -0.00360 -0.01355 0.06125 1.11059 41 11 C 1S -0.01203 0.20227 -0.18198 -0.35706 0.18434 42 1PX -0.00131 0.14563 -0.03042 -0.24215 0.13580 43 1PY -0.01307 0.35775 -0.25947 -0.45759 0.29511 44 1PZ 0.00313 -0.21332 0.15806 0.31266 -0.09013 45 12 C 1S -0.00462 -0.00372 0.00228 0.00805 0.01411 46 1PX 0.00379 -0.01012 0.00627 0.02041 -0.00006 47 1PY -0.00595 -0.00663 0.00705 0.01690 -0.00704 48 1PZ 0.00357 0.00660 0.00916 0.00862 0.01191 49 13 H 1S 0.00057 -0.00021 0.00019 -0.00036 -0.00002 50 14 H 1S 0.00042 -0.00007 0.00005 0.00005 -0.00011 51 15 H 1S 0.00139 0.00032 -0.00086 0.00046 -0.00013 52 16 H 1S -0.00353 -0.00109 0.00196 -0.00097 0.00061 53 17 H 1S -0.62834 -0.00739 0.00664 0.00250 0.00147 54 18 H 1S 0.00387 0.50694 0.43156 -0.23386 -0.68986 55 19 H 1S 0.01870 -0.01146 0.01275 0.00131 -0.00204 56 20 H 1S 0.00078 0.03315 -0.01813 -0.05000 0.01967 57 21 H 1S -0.00582 -0.00171 0.00327 -0.00168 0.00091 58 22 H 1S -0.00238 -0.00107 0.00181 -0.00143 0.00075 59 23 H 1S -0.00059 -0.00030 0.00037 0.00017 -0.00006 60 24 H 1S 0.00103 -0.00066 0.00026 0.00010 -0.00036 61 25 H 1S 0.00158 -0.00037 -0.00298 -0.00432 0.00415 62 26 H 1S -0.00115 0.00363 -0.00100 0.00500 -0.00980 63 27 H 1S -0.00349 0.51267 0.50310 0.39927 0.54686 64 28 H 1S 0.65383 -0.00109 0.00767 -0.00954 -0.00546 65 29 H 1S -0.00276 -0.00429 0.00512 -0.00031 0.00003 66 30 H 1S 0.00092 0.00439 -0.00685 -0.00192 0.00076 41 42 43 44 45 41 11 C 1S 1.08752 42 1PX 0.00764 1.08534 43 1PY -0.01030 -0.06712 1.01820 44 1PZ 0.04230 -0.03459 0.01023 1.05416 45 12 C 1S 0.20002 -0.23693 -0.23238 -0.29112 1.08735 46 1PX 0.23374 -0.15803 -0.23532 -0.27925 0.00093 47 1PY 0.27188 -0.26115 -0.18789 -0.31885 -0.04228 48 1PZ 0.25672 -0.25880 -0.28235 -0.24226 0.00336 49 13 H 1S -0.00054 0.00020 0.00021 0.00114 0.00301 50 14 H 1S -0.00008 -0.00014 0.00004 -0.00001 -0.00036 51 15 H 1S -0.00026 0.00029 0.00046 0.00077 0.00021 52 16 H 1S 0.00063 -0.00109 -0.00095 -0.00052 -0.00064 53 17 H 1S 0.03328 0.01523 0.04931 -0.02004 0.00449 54 18 H 1S 0.00355 -0.01065 -0.00392 0.00352 -0.01091 55 19 H 1S 0.51137 0.64452 -0.46087 0.29143 -0.01015 56 20 H 1S -0.00828 0.00200 -0.00583 0.00656 0.50510 57 21 H 1S -0.00056 0.00061 0.00012 -0.00103 -0.00513 58 22 H 1S -0.00051 0.00009 0.00004 0.00031 -0.00117 59 23 H 1S -0.00006 0.00018 -0.00028 -0.00071 -0.00253 60 24 H 1S -0.00126 0.00031 0.00189 0.00116 0.00011 61 25 H 1S -0.00142 -0.00225 0.00911 0.00996 0.50824 62 26 H 1S 0.50477 -0.50255 0.24562 0.63667 -0.00075 63 27 H 1S -0.01092 0.00130 -0.00270 0.01125 0.03693 64 28 H 1S -0.00173 0.00466 0.00527 -0.00276 0.00008 65 29 H 1S -0.00338 0.00413 0.00318 0.00318 0.01915 66 30 H 1S 0.01586 -0.01961 -0.01753 -0.01649 -0.00930 46 47 48 49 50 46 1PX 1.07511 47 1PY -0.00159 1.04715 48 1PZ -0.07881 -0.00231 1.05630 49 13 H 1S -0.00286 0.00260 -0.00304 0.86413 50 14 H 1S 0.00024 0.00047 -0.00035 -0.01184 0.86739 51 15 H 1S -0.00069 0.00012 0.00047 -0.01043 -0.00766 52 16 H 1S -0.00036 0.00033 -0.00171 0.01091 0.00370 53 17 H 1S -0.00169 0.00434 -0.00014 -0.00342 0.00020 54 18 H 1S -0.00633 -0.00904 -0.01436 0.00016 0.00007 55 19 H 1S -0.00352 -0.01089 0.00008 0.00028 -0.00002 56 20 H 1S -0.53432 -0.45549 0.46844 0.00060 0.00023 57 21 H 1S 0.00489 -0.00603 0.00535 0.01886 0.06098 58 22 H 1S 0.00129 -0.00264 0.00243 0.00319 0.01528 59 23 H 1S 0.00295 0.00187 -0.00212 0.00348 0.06318 60 24 H 1S -0.01218 0.00603 0.00138 -0.00141 0.01364 61 25 H 1S 0.52593 -0.50739 -0.42669 -0.00079 -0.00008 62 26 H 1S 0.00182 -0.00347 -0.00886 0.00037 0.00109 63 27 H 1S 0.03279 0.04030 0.03348 0.00031 -0.00002 64 28 H 1S 0.00107 -0.00142 0.00077 0.00912 0.00046 65 29 H 1S -0.01807 0.02134 -0.02072 -0.00069 0.00089 66 30 H 1S 0.00196 -0.01001 0.01322 -0.00118 0.00039 51 52 53 54 55 51 15 H 1S 0.87738 52 16 H 1S -0.00309 0.87414 53 17 H 1S -0.00202 0.00227 0.85891 54 18 H 1S 0.00005 0.00004 -0.01676 0.86842 55 19 H 1S 0.00003 -0.00015 -0.01058 -0.00287 0.87953 56 20 H 1S 0.00131 0.00545 0.00429 0.00479 0.01095 57 21 H 1S 0.00273 -0.00280 0.01422 -0.00005 0.00000 58 22 H 1S -0.00268 -0.01143 0.00286 -0.00007 -0.00014 59 23 H 1S 0.01676 -0.00729 0.00070 -0.00010 0.00001 60 24 H 1S -0.00736 0.01661 0.00002 0.00008 0.00073 61 25 H 1S -0.00114 -0.00017 0.00074 0.00961 -0.01729 62 26 H 1S 0.00003 -0.00027 0.00585 0.06296 0.01575 63 27 H 1S -0.00019 0.00121 0.01127 0.01533 -0.00660 64 28 H 1S 0.00182 -0.00152 0.02153 0.05807 0.00108 65 29 H 1S 0.00171 -0.01449 0.01185 -0.00018 0.00438 66 30 H 1S 0.00361 0.00132 -0.00054 0.00507 -0.00517 56 57 58 59 60 56 20 H 1S 0.86568 57 21 H 1S 0.00041 0.85782 58 22 H 1S -0.00001 -0.01340 0.87835 59 23 H 1S 0.00077 0.01071 -0.00761 0.86926 60 24 H 1S 0.05138 0.00140 0.00413 0.06281 0.86000 61 25 H 1S 0.01847 0.00148 0.00132 0.00107 -0.00219 62 26 H 1S -0.01745 -0.00056 -0.00020 0.00027 0.00525 63 27 H 1S -0.01000 0.00074 0.00062 0.00016 -0.00017 64 28 H 1S 0.00371 -0.00979 -0.00170 -0.00065 0.00064 65 29 H 1S 0.00720 0.00261 -0.00036 0.01153 0.06227 66 30 H 1S 0.04543 0.01127 0.00155 -0.00058 0.00463 61 62 63 64 65 61 25 H 1S 0.87312 62 26 H 1S 0.05840 0.86599 63 27 H 1S 0.00055 -0.00333 0.87809 64 28 H 1S 0.00408 0.00986 -0.01710 0.85939 65 29 H 1S -0.00237 -0.00011 0.00089 -0.00572 0.87339 66 30 H 1S -0.02183 0.00176 0.00435 0.00142 -0.00421 66 66 30 H 1S 0.87366 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10280 2 1PX 0.00000 0.97292 3 1PY 0.00000 0.00000 0.99120 4 1PZ 0.00000 0.00000 0.00000 1.05130 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10780 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96114 7 1PY 0.00000 0.96675 8 1PZ 0.00000 0.00000 1.02490 9 3 C 1S 0.00000 0.00000 0.00000 1.07696 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03492 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05559 12 1PZ 0.00000 1.08558 13 4 C 1S 0.00000 0.00000 1.08786 14 1PX 0.00000 0.00000 0.00000 1.08941 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99874 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06391 17 5 C 1S 0.00000 1.08730 18 1PX 0.00000 0.00000 1.03245 19 1PY 0.00000 0.00000 0.00000 1.00348 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12522 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08717 22 1PX 0.00000 1.02458 23 1PY 0.00000 0.00000 1.06142 24 1PZ 0.00000 0.00000 0.00000 1.09165 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.10261 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.97363 27 1PY 0.00000 0.98666 28 1PZ 0.00000 0.00000 1.05204 29 8 C 1S 0.00000 0.00000 0.00000 1.10809 30 1PX 0.00000 0.00000 0.00000 0.00000 0.95917 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.96277 32 1PZ 0.00000 1.01612 33 9 C 1S 0.00000 0.00000 1.07752 34 1PX 0.00000 0.00000 0.00000 1.01099 35 1PY 0.00000 0.00000 0.00000 0.00000 1.04699 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.12286 37 10 C 1S 0.00000 1.08734 38 1PX 0.00000 0.00000 1.03138 39 1PY 0.00000 0.00000 0.00000 1.01042 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.11059 41 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 11 C 1S 1.08752 42 1PX 0.00000 1.08534 43 1PY 0.00000 0.00000 1.01820 44 1PZ 0.00000 0.00000 0.00000 1.05416 45 12 C 1S 0.00000 0.00000 0.00000 0.00000 1.08735 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.07511 47 1PY 0.00000 1.04715 48 1PZ 0.00000 0.00000 1.05630 49 13 H 1S 0.00000 0.00000 0.00000 0.86413 50 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.86739 51 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 15 H 1S 0.87738 52 16 H 1S 0.00000 0.87414 53 17 H 1S 0.00000 0.00000 0.85891 54 18 H 1S 0.00000 0.00000 0.00000 0.86842 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.87953 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 20 H 1S 0.86568 57 21 H 1S 0.00000 0.85782 58 22 H 1S 0.00000 0.00000 0.87835 59 23 H 1S 0.00000 0.00000 0.00000 0.86926 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.86000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.87312 62 26 H 1S 0.00000 0.86599 63 27 H 1S 0.00000 0.00000 0.87809 64 28 H 1S 0.00000 0.00000 0.00000 0.85939 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87339 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87366 Gross orbital populations: 1 1 1 C 1S 1.10280 2 1PX 0.97292 3 1PY 0.99120 4 1PZ 1.05130 5 2 C 1S 1.10780 6 1PX 0.96114 7 1PY 0.96675 8 1PZ 1.02490 9 3 C 1S 1.07696 10 1PX 1.03492 11 1PY 1.05559 12 1PZ 1.08558 13 4 C 1S 1.08786 14 1PX 1.08941 15 1PY 0.99874 16 1PZ 1.06391 17 5 C 1S 1.08730 18 1PX 1.03245 19 1PY 1.00348 20 1PZ 1.12522 21 6 C 1S 1.08717 22 1PX 1.02458 23 1PY 1.06142 24 1PZ 1.09165 25 7 C 1S 1.10261 26 1PX 0.97363 27 1PY 0.98666 28 1PZ 1.05204 29 8 C 1S 1.10809 30 1PX 0.95917 31 1PY 0.96277 32 1PZ 1.01612 33 9 C 1S 1.07752 34 1PX 1.01099 35 1PY 1.04699 36 1PZ 1.12286 37 10 C 1S 1.08734 38 1PX 1.03138 39 1PY 1.01042 40 1PZ 1.11059 41 11 C 1S 1.08752 42 1PX 1.08534 43 1PY 1.01820 44 1PZ 1.05416 45 12 C 1S 1.08735 46 1PX 1.07511 47 1PY 1.04715 48 1PZ 1.05630 49 13 H 1S 0.86413 50 14 H 1S 0.86739 51 15 H 1S 0.87738 52 16 H 1S 0.87414 53 17 H 1S 0.85891 54 18 H 1S 0.86842 55 19 H 1S 0.87953 56 20 H 1S 0.86568 57 21 H 1S 0.85782 58 22 H 1S 0.87835 59 23 H 1S 0.86926 60 24 H 1S 0.86000 61 25 H 1S 0.87312 62 26 H 1S 0.86599 63 27 H 1S 0.87809 64 28 H 1S 0.85939 65 29 H 1S 0.87339 66 30 H 1S 0.87366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118214 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.060587 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239921 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.248453 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264812 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114940 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.046145 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.239735 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245228 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.265915 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.864132 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867390 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.877384 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.874137 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858910 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868424 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.879527 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865677 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857822 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.878355 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869257 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859997 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.873121 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.865987 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878089 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.859385 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873392 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873663 Mulliken charges: 1 1 C -0.118214 2 C -0.060587 3 C -0.253042 4 C -0.239921 5 C -0.248453 6 C -0.264812 7 C -0.114940 8 C -0.046145 9 C -0.258356 10 C -0.239735 11 C -0.245228 12 C -0.265915 13 H 0.135868 14 H 0.132610 15 H 0.122616 16 H 0.125863 17 H 0.141090 18 H 0.131576 19 H 0.120473 20 H 0.134323 21 H 0.142178 22 H 0.121645 23 H 0.130743 24 H 0.140003 25 H 0.126879 26 H 0.134013 27 H 0.121911 28 H 0.140615 29 H 0.126608 30 H 0.126337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008393 2 C -0.060587 3 C 0.025003 4 C 0.014334 5 C 0.004907 6 C 0.001053 7 C 0.011397 8 C -0.046145 9 C 0.023348 10 C 0.013751 11 C 0.009258 12 C -0.004714 APT charges: 1 1 C -0.083469 2 C 0.015439 3 C -0.296409 4 C -0.217643 5 C -0.224585 6 C -0.258202 7 C -0.080955 8 C 0.037145 9 C -0.303244 10 C -0.213710 11 C -0.219021 12 C -0.263473 13 H 0.128763 14 H 0.114931 15 H 0.113267 16 H 0.112991 17 H 0.136327 18 H 0.122709 19 H 0.110567 20 H 0.120874 21 H 0.138432 22 H 0.111202 23 H 0.121243 24 H 0.118999 25 H 0.114894 26 H 0.116891 27 H 0.112688 28 H 0.125734 29 H 0.093279 30 H 0.094297 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009809 2 C 0.015439 3 C -0.029214 4 C 0.008490 5 C 0.009925 6 C -0.026211 7 C 0.013342 8 C 0.037145 9 C -0.041183 10 C 0.021687 11 C 0.008436 12 C -0.027705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0146 Y= -0.0708 Z= 0.5831 Tot= 0.5875 N-N= 4.195757017010D+02 E-N=-7.552365266508D+02 KE=-4.370026381219D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117215 -1.182423 2 O -1.054504 -1.124068 3 O -1.004968 -1.063074 4 O -0.965169 -1.034815 5 O -0.932178 -1.001081 6 O -0.859480 -0.922265 7 O -0.816368 -0.872612 8 O -0.798931 -0.852341 9 O -0.734655 -0.798604 10 O -0.705132 -0.770699 11 O -0.686065 -0.749456 12 O -0.605827 -0.653411 13 O -0.600941 -0.633005 14 O -0.590318 -0.636841 15 O -0.559988 -0.600970 16 O -0.544415 -0.592755 17 O -0.524106 -0.571583 18 O -0.517271 -0.559739 19 O -0.510393 -0.558283 20 O -0.507637 -0.534285 21 O -0.474708 -0.509942 22 O -0.467689 -0.515980 23 O -0.461072 -0.502830 24 O -0.451637 -0.478866 25 O -0.440155 -0.490200 26 O -0.435224 -0.493850 27 O -0.426841 -0.482028 28 O -0.418068 -0.477972 29 O -0.406343 -0.473891 30 O -0.401287 -0.454556 31 O -0.388154 -0.434796 32 O -0.370958 -0.419097 33 O -0.321240 -0.403815 34 V 0.058466 -0.304674 35 V 0.133711 -0.246628 36 V 0.136979 -0.244534 37 V 0.151285 -0.220993 38 V 0.156931 -0.222546 39 V 0.159464 -0.206730 40 V 0.162548 -0.226621 41 V 0.165771 -0.232841 42 V 0.169752 -0.220831 43 V 0.177404 -0.234620 44 V 0.179922 -0.220820 45 V 0.184389 -0.244507 46 V 0.192758 -0.243795 47 V 0.199162 -0.236898 48 V 0.210490 -0.274867 49 V 0.212328 -0.258778 50 V 0.214284 -0.262714 51 V 0.217565 -0.257761 52 V 0.223483 -0.254208 53 V 0.225361 -0.253731 54 V 0.226120 -0.252995 55 V 0.229503 -0.254466 56 V 0.231345 -0.246440 57 V 0.234144 -0.269005 58 V 0.238432 -0.275350 59 V 0.239102 -0.280429 60 V 0.241506 -0.273944 61 V 0.241985 -0.273642 62 V 0.242944 -0.269487 63 V 0.244047 -0.263060 64 V 0.245758 -0.264579 65 V 0.251815 -0.250828 66 V 0.253800 -0.234675 Total kinetic energy from orbitals=-4.370026381219D+01 Exact polarizability: 114.485 0.239 77.497 0.041 2.073 64.513 Approx polarizability: 73.714 0.010 54.362 0.055 2.027 47.323 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 --- -2.5879 -1.7717 -1.3475 0.0370 0.1843 0.2626 Low frequencies --- 45.5542 85.6630 111.0881 Diagonal vibrational polarizability: 6.2081307 4.7007453 8.6300491 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 -- 45.5541 85.6630 111.0881 Red. masses -- 2.4073 2.6096 2.3489 Frc consts -- 0.0029 0.0113 0.0171 IR Inten -- 0.0470 0.0230 0.7098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.02 -0.05 0.00 0.00 0.09 2 6 -0.01 0.01 0.04 0.02 0.00 0.01 0.03 -0.01 0.11 3 6 -0.03 0.00 0.00 0.05 -0.01 0.12 0.04 0.01 0.13 4 6 -0.08 -0.01 -0.05 0.09 -0.08 0.09 -0.16 -0.02 -0.06 5 6 -0.06 0.00 -0.08 -0.01 -0.01 -0.05 -0.07 -0.02 -0.11 6 6 -0.05 0.00 -0.03 -0.06 -0.05 -0.15 -0.01 0.01 0.08 7 6 0.00 0.01 0.08 0.00 -0.02 0.01 0.00 -0.01 0.00 8 6 -0.01 0.01 0.08 0.02 0.00 -0.05 0.03 0.00 0.00 9 6 0.00 0.00 0.07 0.05 0.01 -0.14 0.07 0.00 -0.12 10 6 0.07 -0.01 -0.16 0.00 0.01 -0.03 0.03 0.00 -0.01 11 6 0.19 -0.01 -0.06 -0.06 0.09 0.07 -0.02 0.03 0.00 12 6 -0.04 0.01 0.11 -0.09 0.04 0.14 0.07 0.00 -0.06 13 1 -0.04 -0.01 0.04 0.09 -0.06 0.18 0.08 -0.08 0.28 14 1 -0.13 -0.02 -0.03 0.16 -0.21 0.05 -0.35 -0.03 0.04 15 1 -0.10 -0.01 -0.12 -0.04 -0.05 -0.11 -0.18 -0.03 -0.21 16 1 -0.03 0.00 -0.05 -0.13 0.01 -0.28 0.08 -0.03 0.15 17 1 -0.10 0.12 0.12 0.07 -0.10 -0.21 0.09 -0.14 -0.22 18 1 -0.10 0.00 -0.27 0.01 -0.09 0.00 0.10 -0.04 0.05 19 1 0.27 -0.03 -0.24 -0.09 0.09 0.13 -0.06 0.04 0.09 20 1 -0.09 0.20 0.26 -0.16 0.17 0.19 0.14 -0.12 -0.10 21 1 0.02 0.02 -0.02 0.01 0.07 0.17 0.16 0.18 0.10 22 1 -0.09 -0.01 -0.10 0.12 -0.06 0.22 -0.19 -0.02 -0.25 23 1 -0.01 0.01 -0.12 -0.02 0.13 -0.04 0.07 -0.02 -0.21 24 1 -0.09 -0.02 0.00 -0.07 -0.22 -0.16 -0.08 0.13 0.14 25 1 -0.20 -0.17 0.14 -0.13 -0.07 0.25 0.15 0.10 -0.10 26 1 0.38 0.00 0.08 -0.06 0.20 0.04 -0.10 0.05 -0.07 27 1 0.21 -0.02 -0.28 0.01 0.04 -0.07 -0.01 0.02 0.03 28 1 0.05 -0.11 0.18 0.08 0.12 -0.21 0.12 0.13 -0.21 29 1 0.05 0.03 0.00 0.05 0.09 -0.08 -0.04 0.03 0.09 30 1 0.04 0.01 0.10 0.06 -0.10 0.05 -0.07 -0.01 -0.03 4 5 6 A A A Frequencies -- 184.0317 222.8574 240.0076 Red. masses -- 2.6877 2.0919 1.6712 Frc consts -- 0.0536 0.0612 0.0567 IR Inten -- 0.1984 2.6037 0.7849 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.02 0.01 -0.03 -0.04 0.01 -0.01 0.04 2 6 0.01 0.08 0.03 0.00 -0.02 -0.07 0.00 0.00 0.02 3 6 -0.08 -0.01 -0.04 0.10 0.03 0.10 -0.03 -0.01 -0.04 4 6 -0.08 -0.04 -0.05 0.01 0.00 -0.01 0.04 -0.01 0.03 5 6 0.07 -0.12 0.08 0.06 0.00 -0.04 -0.02 0.03 -0.04 6 6 0.13 0.02 0.01 0.11 0.03 0.08 -0.03 -0.01 0.00 7 6 0.00 0.08 -0.01 0.01 -0.02 -0.06 0.01 0.01 0.03 8 6 0.02 0.08 0.02 0.00 -0.01 -0.09 0.00 0.01 0.05 9 6 0.11 -0.01 -0.03 -0.09 0.01 0.08 0.01 0.00 0.06 10 6 0.03 -0.12 -0.05 -0.06 -0.01 -0.06 0.02 -0.07 -0.12 11 6 -0.09 -0.02 0.03 -0.07 0.03 0.01 -0.09 0.07 0.05 12 6 -0.12 0.02 0.03 -0.07 0.00 0.04 0.09 0.00 -0.03 13 1 -0.21 0.03 -0.05 0.25 -0.10 0.26 -0.09 0.04 -0.12 14 1 -0.15 0.09 -0.01 -0.10 -0.01 0.05 0.14 -0.07 -0.03 15 1 0.22 -0.13 0.19 0.00 -0.01 -0.11 -0.10 0.02 -0.11 16 1 0.21 0.00 0.01 0.19 -0.04 0.24 -0.04 0.00 -0.01 17 1 0.15 -0.08 -0.07 -0.11 0.21 0.24 -0.05 0.10 0.12 18 1 -0.06 -0.24 -0.07 -0.19 -0.05 -0.14 -0.20 -0.21 -0.22 19 1 -0.16 -0.07 0.11 -0.08 0.04 0.04 -0.19 0.12 0.30 20 1 -0.21 0.11 0.03 -0.13 0.08 0.06 0.17 -0.18 -0.13 21 1 -0.06 -0.10 -0.08 0.11 0.28 0.17 -0.06 -0.12 -0.05 22 1 -0.15 -0.12 -0.17 -0.02 -0.01 -0.11 0.08 0.01 0.15 23 1 -0.03 -0.27 0.14 0.15 -0.01 -0.11 0.03 0.10 -0.08 24 1 0.19 0.07 -0.02 0.13 0.23 0.09 -0.07 -0.02 0.02 25 1 -0.18 -0.06 0.08 -0.09 -0.07 0.11 0.23 0.17 -0.08 26 1 -0.10 0.09 -0.01 -0.07 0.07 -0.01 -0.25 0.22 -0.12 27 1 0.14 -0.17 -0.12 0.05 -0.04 -0.15 0.23 -0.12 -0.30 28 1 0.22 0.04 -0.04 -0.18 -0.19 0.21 0.05 -0.11 0.16 29 1 -0.02 0.12 0.00 -0.03 -0.10 -0.01 0.03 -0.01 0.03 30 1 0.05 0.09 0.01 0.04 -0.08 -0.03 -0.02 0.04 0.01 7 8 9 A A A Frequencies -- 264.8512 371.4683 395.5158 Red. masses -- 1.7539 3.0137 3.8766 Frc consts -- 0.0725 0.2450 0.3573 IR Inten -- 0.7072 4.1126 3.1554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.02 -0.01 -0.10 0.04 -0.03 0.15 2 6 0.02 -0.04 0.03 -0.13 0.01 -0.09 0.04 -0.04 0.19 3 6 0.07 0.02 0.03 -0.03 0.10 0.04 0.07 0.07 -0.06 4 6 -0.07 0.07 -0.06 0.00 0.04 0.00 0.09 0.04 -0.09 5 6 0.01 -0.02 0.13 0.11 0.03 -0.02 0.12 0.01 -0.05 6 6 -0.06 -0.05 -0.10 0.09 0.01 -0.06 0.03 -0.18 0.03 7 6 0.01 -0.03 -0.01 0.01 0.01 0.12 0.00 0.02 0.03 8 6 0.02 -0.03 0.00 -0.14 -0.03 0.20 0.02 0.02 0.11 9 6 -0.02 0.00 0.04 -0.06 -0.03 -0.07 -0.04 0.15 -0.02 10 6 0.01 0.02 -0.03 -0.07 -0.03 -0.04 -0.13 0.05 -0.05 11 6 -0.02 0.05 0.01 0.03 -0.04 0.04 -0.11 -0.03 -0.12 12 6 0.05 0.00 -0.01 0.08 -0.07 0.02 -0.11 -0.10 -0.03 13 1 0.15 -0.04 0.12 0.14 -0.01 0.15 0.01 0.12 -0.12 14 1 -0.26 0.21 0.05 -0.03 0.08 0.02 0.09 0.07 -0.08 15 1 0.22 0.02 0.33 0.13 0.00 -0.03 0.00 0.10 -0.09 16 1 -0.19 0.03 -0.26 0.07 0.00 0.00 -0.09 -0.09 -0.16 17 1 -0.06 0.08 0.08 -0.12 -0.29 -0.32 -0.07 0.07 -0.09 18 1 -0.05 -0.01 -0.06 -0.10 -0.07 -0.05 -0.13 0.10 -0.06 19 1 -0.05 0.08 0.11 0.07 0.02 0.04 -0.06 0.02 -0.14 20 1 0.08 -0.05 -0.03 0.16 -0.20 -0.03 -0.17 0.00 0.01 21 1 0.16 0.15 0.01 -0.06 0.32 0.14 0.16 -0.02 -0.15 22 1 -0.13 0.06 -0.31 -0.05 -0.04 -0.03 0.06 -0.01 -0.10 23 1 -0.21 -0.16 0.27 0.11 0.02 -0.02 0.21 0.03 -0.12 24 1 -0.01 -0.27 -0.16 0.15 0.04 -0.09 -0.04 -0.41 0.04 25 1 0.11 0.06 0.00 0.13 0.06 -0.08 -0.20 -0.21 0.01 26 1 -0.08 0.10 -0.05 0.02 -0.06 0.04 -0.12 -0.06 -0.11 27 1 0.06 0.01 -0.08 -0.05 0.01 -0.10 -0.12 -0.04 0.02 28 1 -0.05 -0.07 0.09 0.14 0.23 -0.23 0.01 0.23 -0.07 29 1 0.03 0.05 -0.05 0.12 -0.10 -0.12 -0.01 0.08 0.14 30 1 0.00 -0.04 -0.01 0.13 0.18 0.14 -0.01 0.11 0.01 10 11 12 A A A Frequencies -- 421.7531 456.9326 472.7825 Red. masses -- 3.2406 3.5933 3.3929 Frc consts -- 0.3396 0.4420 0.4468 IR Inten -- 2.1256 1.6046 2.7314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.14 -0.14 0.02 -0.08 0.00 0.13 -0.03 2 6 -0.03 0.13 -0.12 -0.01 -0.01 0.03 0.10 0.09 -0.03 3 6 0.03 0.15 -0.02 0.04 0.06 -0.04 0.04 -0.02 0.00 4 6 0.10 -0.08 -0.13 0.08 -0.03 -0.07 0.03 -0.09 -0.04 5 6 -0.01 -0.11 0.00 0.02 -0.05 -0.02 -0.12 -0.08 0.03 6 6 -0.03 -0.13 0.05 0.03 -0.02 0.02 -0.01 0.16 -0.03 7 6 -0.10 0.03 0.09 -0.14 -0.06 -0.05 0.00 -0.11 0.12 8 6 -0.02 0.08 -0.11 -0.02 -0.14 0.20 0.09 -0.05 0.04 9 6 0.01 -0.02 0.00 0.03 -0.11 0.07 -0.03 0.12 -0.01 10 6 0.00 -0.04 0.02 0.20 0.08 0.02 -0.09 0.07 -0.04 11 6 0.05 -0.03 0.05 -0.03 0.14 -0.09 -0.04 -0.01 -0.08 12 6 0.04 0.04 0.01 -0.07 0.06 -0.02 0.02 -0.20 0.04 13 1 0.11 0.01 0.23 0.05 0.03 0.01 -0.05 -0.03 0.08 14 1 0.22 -0.15 -0.19 0.16 -0.07 -0.11 0.13 -0.19 -0.09 15 1 0.00 0.01 0.10 0.02 0.01 0.02 0.08 -0.09 0.19 16 1 0.00 -0.09 -0.11 0.14 -0.08 0.17 0.20 0.08 0.07 17 1 0.10 0.05 0.10 -0.17 -0.12 -0.04 -0.07 0.12 -0.02 18 1 -0.02 -0.07 0.01 0.34 0.18 0.10 -0.08 0.12 -0.05 19 1 0.08 -0.06 -0.03 -0.19 0.07 0.11 0.02 0.12 -0.02 20 1 0.15 -0.12 -0.04 -0.02 0.12 0.10 0.12 -0.26 0.07 21 1 0.03 0.43 0.09 0.07 0.11 -0.04 0.04 -0.01 0.00 22 1 0.12 -0.10 0.01 0.10 -0.04 0.03 0.11 -0.01 0.09 23 1 -0.06 -0.20 0.03 0.01 -0.09 -0.01 -0.30 -0.20 0.16 24 1 -0.08 -0.25 0.05 0.10 0.17 0.00 0.00 0.37 0.00 25 1 0.09 0.19 -0.13 -0.08 0.02 0.02 0.05 -0.15 0.00 26 1 0.10 -0.08 0.10 -0.14 0.30 -0.21 -0.11 -0.02 -0.12 27 1 0.02 -0.01 -0.02 0.06 0.10 0.15 -0.09 0.00 0.02 28 1 -0.03 -0.10 0.05 0.08 -0.08 0.07 -0.07 0.13 -0.04 29 1 -0.10 0.00 0.14 -0.23 0.08 -0.04 0.04 0.17 -0.05 30 1 -0.21 -0.09 0.05 -0.15 0.01 -0.05 0.01 -0.14 0.12 13 14 15 A A A Frequencies -- 488.3169 552.3906 623.6989 Red. masses -- 2.8533 2.2928 2.3702 Frc consts -- 0.4009 0.4122 0.5432 IR Inten -- 2.7785 4.4986 9.1534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 0.01 -0.05 0.01 -0.05 0.12 -0.01 0.07 2 6 0.01 0.09 0.15 0.03 -0.07 0.15 -0.07 0.01 0.09 3 6 -0.09 0.07 0.01 0.07 0.01 -0.02 -0.07 0.12 0.00 4 6 -0.03 0.03 0.03 0.07 -0.02 -0.07 0.00 0.00 -0.06 5 6 0.13 0.02 -0.05 -0.05 -0.03 -0.01 -0.07 -0.02 0.00 6 6 0.10 0.00 -0.05 -0.01 0.04 0.00 -0.01 0.04 0.01 7 6 -0.06 -0.14 -0.01 -0.01 0.02 -0.10 0.17 0.02 -0.09 8 6 0.01 -0.10 -0.12 0.01 -0.05 0.05 -0.07 -0.04 -0.03 9 6 -0.07 -0.09 -0.03 -0.05 0.01 -0.02 -0.06 -0.10 -0.02 10 6 -0.03 0.01 0.00 -0.11 -0.03 0.00 0.02 -0.01 -0.01 11 6 0.04 0.01 0.04 0.04 -0.02 0.13 0.00 0.00 -0.02 12 6 0.05 -0.03 0.05 0.01 0.12 -0.01 0.04 -0.02 -0.01 13 1 -0.29 0.20 -0.14 0.02 0.03 -0.05 -0.05 0.06 0.12 14 1 -0.07 0.09 0.05 0.17 -0.10 -0.12 0.26 -0.15 -0.18 15 1 0.06 -0.03 -0.15 0.05 0.02 0.11 0.10 0.02 0.17 16 1 0.09 0.03 -0.15 0.11 -0.03 0.16 0.02 0.04 -0.02 17 1 -0.09 0.05 0.09 -0.03 -0.13 -0.13 -0.10 -0.05 0.00 18 1 0.00 0.01 0.01 -0.32 -0.19 -0.11 0.14 0.05 0.06 19 1 0.08 0.05 0.02 0.16 -0.06 -0.14 -0.07 0.04 0.17 20 1 0.14 -0.11 0.06 0.00 0.06 -0.10 -0.17 0.24 0.04 21 1 -0.08 -0.19 -0.09 0.17 -0.05 -0.11 0.00 0.25 0.01 22 1 -0.10 -0.08 -0.01 0.12 0.04 0.05 0.07 -0.02 0.27 23 1 0.21 0.08 -0.11 -0.15 -0.11 0.07 -0.21 -0.16 0.11 24 1 0.12 -0.10 -0.08 0.03 0.25 0.01 -0.09 0.03 0.06 25 1 0.13 0.05 0.03 0.09 0.19 -0.01 -0.08 -0.27 0.18 26 1 0.05 -0.01 0.06 0.22 -0.18 0.30 -0.13 0.09 -0.14 27 1 -0.06 0.09 -0.02 0.08 0.00 -0.23 -0.11 0.07 0.06 28 1 -0.23 -0.21 0.03 -0.01 0.15 -0.12 -0.09 -0.16 0.02 29 1 -0.11 0.34 0.01 -0.12 0.14 -0.03 0.16 -0.01 0.05 30 1 -0.13 -0.33 -0.01 -0.03 0.02 -0.10 0.21 0.09 -0.07 16 17 18 A A A Frequencies -- 696.7243 782.7093 796.6171 Red. masses -- 2.6168 1.9054 1.6951 Frc consts -- 0.7484 0.6878 0.6338 IR Inten -- 7.5317 0.7490 26.4041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.10 -0.08 -0.03 -0.07 -0.08 0.05 -0.01 2 6 -0.06 -0.13 0.17 -0.03 -0.03 0.03 0.00 0.01 0.00 3 6 0.01 0.02 0.01 -0.07 0.06 -0.01 0.09 -0.01 0.02 4 6 0.02 0.03 -0.03 -0.04 0.03 0.00 0.09 -0.02 0.01 5 6 0.01 0.01 -0.03 0.01 0.00 0.01 -0.02 -0.04 0.01 6 6 0.01 0.00 -0.07 -0.01 -0.06 -0.01 -0.04 -0.02 0.00 7 6 -0.06 0.05 0.14 -0.01 -0.06 -0.04 0.02 0.08 0.03 8 6 -0.05 0.14 -0.12 0.01 0.05 -0.06 -0.03 0.03 -0.01 9 6 0.03 0.01 -0.04 0.05 0.11 0.07 -0.06 -0.03 -0.02 10 6 0.04 -0.02 -0.02 0.03 0.02 0.08 -0.03 -0.03 -0.01 11 6 0.00 -0.02 -0.03 0.06 -0.02 0.00 0.08 -0.05 0.02 12 6 -0.02 -0.03 0.05 0.08 -0.08 -0.02 0.08 -0.01 -0.02 13 1 0.05 0.03 -0.05 -0.01 0.00 0.08 -0.03 0.12 -0.19 14 1 0.11 -0.04 -0.07 0.12 0.00 -0.08 -0.22 0.10 0.16 15 1 0.18 0.03 0.12 -0.01 0.02 0.00 -0.14 0.00 -0.07 16 1 0.12 -0.12 0.27 0.00 -0.11 0.16 0.08 -0.07 0.08 17 1 0.10 0.23 0.19 0.24 -0.10 -0.04 -0.05 -0.03 -0.02 18 1 0.25 0.08 0.11 -0.28 -0.06 -0.13 0.05 0.05 0.02 19 1 -0.03 -0.02 0.02 -0.01 0.06 0.24 -0.06 0.07 0.39 20 1 0.15 -0.25 0.00 -0.04 0.18 0.15 -0.09 0.25 0.11 21 1 0.11 0.00 -0.07 -0.03 0.18 0.02 0.00 -0.27 -0.03 22 1 0.05 0.01 0.10 -0.03 -0.04 0.20 0.01 0.01 -0.38 23 1 -0.14 -0.07 0.08 0.04 0.00 -0.01 0.04 0.08 -0.03 24 1 0.08 0.35 -0.05 0.09 0.08 -0.04 0.01 0.11 -0.01 25 1 0.03 0.15 -0.15 -0.10 -0.31 0.11 -0.16 -0.25 0.05 26 1 -0.01 0.06 -0.06 -0.16 0.01 -0.15 -0.22 0.09 -0.22 27 1 -0.15 0.01 0.17 0.31 -0.11 -0.14 -0.15 0.07 0.03 28 1 -0.01 -0.22 0.14 0.06 0.32 -0.13 -0.05 -0.03 -0.01 29 1 0.09 -0.01 -0.14 -0.13 0.03 -0.05 -0.08 0.11 -0.01 30 1 0.06 0.03 0.17 -0.08 -0.14 -0.05 0.02 0.15 0.02 19 20 21 A A A Frequencies -- 834.0856 849.8434 883.0488 Red. masses -- 1.5887 2.1200 1.8785 Frc consts -- 0.6512 0.9021 0.8630 IR Inten -- 5.3464 4.4737 27.7283 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.03 -0.05 -0.02 -0.08 0.03 0.02 -0.03 2 6 -0.01 0.06 -0.03 0.01 0.05 -0.02 -0.02 -0.02 0.06 3 6 0.02 0.09 0.08 -0.03 0.12 0.00 0.02 0.05 -0.04 4 6 0.05 0.01 0.03 -0.01 0.01 0.03 0.05 -0.04 0.00 5 6 0.00 -0.01 -0.08 -0.05 -0.06 0.07 -0.05 -0.07 0.11 6 6 -0.04 -0.05 -0.05 -0.06 -0.12 0.01 -0.02 0.03 0.01 7 6 -0.01 -0.03 0.00 0.08 -0.01 -0.07 0.05 0.02 0.02 8 6 0.00 -0.01 -0.02 0.04 -0.04 0.06 -0.03 0.02 -0.09 9 6 0.00 -0.02 0.04 0.08 0.07 -0.08 -0.03 -0.08 0.07 10 6 0.02 0.02 0.03 0.00 0.01 -0.04 0.05 0.04 0.04 11 6 -0.03 0.03 -0.03 -0.04 0.01 0.06 -0.04 0.05 -0.06 12 6 -0.03 0.01 -0.01 0.01 -0.05 0.02 -0.05 -0.04 0.03 13 1 -0.20 0.28 -0.23 -0.12 0.16 -0.04 0.02 0.03 -0.01 14 1 -0.21 0.00 0.15 -0.04 0.11 0.04 -0.04 0.16 0.04 15 1 0.24 0.03 0.17 -0.29 -0.01 -0.12 -0.39 -0.11 -0.23 16 1 0.13 -0.16 0.20 0.03 -0.20 0.26 0.00 0.05 -0.06 17 1 0.05 -0.15 -0.06 -0.07 0.37 0.15 0.08 -0.33 -0.12 18 1 -0.12 -0.02 -0.07 0.16 -0.06 0.11 -0.15 0.03 -0.11 19 1 0.00 -0.03 -0.14 0.11 0.03 -0.17 0.00 -0.02 -0.20 20 1 0.01 -0.03 -0.01 -0.05 -0.10 -0.11 0.08 -0.23 -0.07 21 1 -0.17 -0.30 0.05 -0.08 0.06 0.02 0.06 0.09 -0.05 22 1 -0.04 -0.04 -0.20 -0.06 -0.06 -0.04 0.00 -0.04 -0.21 23 1 -0.27 -0.08 0.13 0.13 0.12 -0.06 0.24 0.20 -0.11 24 1 -0.14 0.25 0.08 0.05 0.15 -0.02 0.05 0.00 -0.04 25 1 0.01 0.04 -0.01 0.15 0.00 0.13 0.08 0.12 -0.06 26 1 0.04 -0.03 0.03 0.14 -0.11 0.20 0.07 0.02 0.02 27 1 0.17 -0.05 -0.08 -0.12 0.03 0.08 0.24 -0.04 -0.12 28 1 0.00 0.11 -0.08 0.04 -0.23 0.18 -0.06 0.16 -0.15 29 1 0.15 -0.17 0.01 -0.06 0.01 -0.06 0.12 0.03 -0.06 30 1 -0.02 -0.06 -0.01 0.22 0.12 -0.02 0.20 0.03 0.08 22 23 24 A A A Frequencies -- 923.7181 926.3446 934.6830 Red. masses -- 1.6881 1.8581 2.0711 Frc consts -- 0.8487 0.9394 1.0661 IR Inten -- 10.7899 8.1259 16.2791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.07 0.03 -0.02 -0.01 0.04 -0.10 -0.08 2 6 0.02 0.02 -0.03 0.03 0.02 -0.01 -0.02 0.01 0.04 3 6 0.07 0.03 0.09 0.01 0.04 0.00 -0.01 0.09 0.05 4 6 -0.08 0.04 -0.03 -0.05 0.04 0.03 0.06 -0.11 -0.07 5 6 -0.04 0.00 -0.02 -0.04 -0.04 0.03 0.02 0.00 0.04 6 6 0.05 -0.04 0.08 0.01 -0.05 -0.02 -0.02 0.15 0.06 7 6 0.03 0.05 -0.01 0.00 -0.04 -0.04 -0.07 -0.06 -0.02 8 6 0.01 -0.01 -0.03 0.02 0.01 0.00 -0.01 0.01 0.02 9 6 -0.04 0.00 0.00 -0.03 0.03 0.11 0.03 0.07 -0.02 10 6 0.04 0.03 0.00 -0.07 -0.11 -0.09 -0.01 -0.03 0.00 11 6 0.03 -0.03 0.03 0.02 -0.03 -0.06 0.02 -0.02 0.01 12 6 -0.05 -0.05 0.04 0.01 0.10 0.07 0.02 0.04 -0.01 13 1 -0.15 0.20 -0.18 -0.01 0.06 -0.05 -0.33 0.19 0.01 14 1 0.08 -0.31 -0.10 0.05 0.00 -0.03 -0.06 -0.05 0.00 15 1 -0.03 0.11 0.07 -0.10 -0.06 -0.06 -0.11 0.01 -0.05 16 1 -0.13 0.05 -0.11 0.09 -0.07 0.04 -0.42 0.27 -0.15 17 1 -0.06 -0.06 -0.06 0.06 -0.23 -0.10 0.04 0.14 0.07 18 1 -0.02 0.07 -0.05 0.21 0.31 0.00 0.03 -0.01 0.03 19 1 -0.04 -0.04 0.12 -0.07 -0.03 0.13 -0.03 -0.03 0.09 20 1 0.02 -0.22 -0.10 0.10 -0.02 0.04 0.02 0.09 0.07 21 1 0.05 -0.34 -0.06 0.04 0.00 -0.03 -0.02 -0.12 -0.03 22 1 0.08 0.18 0.26 0.00 0.06 0.13 -0.04 -0.19 -0.22 23 1 0.03 -0.28 -0.06 0.05 0.03 -0.03 0.12 -0.05 -0.06 24 1 0.10 -0.30 -0.02 0.02 0.04 -0.01 0.07 -0.24 -0.06 25 1 0.03 0.11 -0.09 0.13 0.21 0.02 -0.03 -0.01 -0.01 26 1 0.00 0.10 -0.04 0.05 0.24 -0.10 -0.03 0.01 -0.03 27 1 0.07 0.06 -0.06 -0.36 -0.20 0.32 -0.06 -0.05 0.07 28 1 -0.08 0.06 -0.07 0.21 0.29 -0.06 0.06 0.00 0.05 29 1 -0.13 -0.09 0.00 0.03 0.00 -0.02 0.15 -0.40 -0.06 30 1 0.23 0.17 0.06 -0.03 -0.28 -0.01 -0.08 -0.12 -0.02 25 26 27 A A A Frequencies -- 942.1721 946.9247 963.2236 Red. masses -- 2.1006 2.0579 2.0118 Frc consts -- 1.0987 1.0872 1.0998 IR Inten -- 3.3219 6.4859 5.6928 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.02 0.07 -0.03 0.03 -0.03 -0.03 -0.04 2 6 0.05 0.04 0.00 0.03 0.02 0.01 0.08 0.10 0.01 3 6 0.06 0.05 -0.01 -0.02 0.02 -0.05 -0.07 -0.08 0.03 4 6 -0.10 0.06 0.03 -0.01 0.00 0.04 0.01 -0.05 -0.07 5 6 -0.05 -0.07 0.06 0.00 -0.02 0.03 0.08 0.10 0.02 6 6 0.04 -0.02 -0.04 -0.01 0.00 -0.05 -0.08 -0.06 0.01 7 6 -0.06 0.02 0.12 -0.03 0.01 -0.01 0.03 0.06 0.05 8 6 0.05 -0.05 0.01 0.04 -0.07 0.01 0.07 -0.06 -0.03 9 6 0.02 -0.06 -0.04 -0.07 0.09 -0.06 -0.02 -0.06 0.02 10 6 -0.07 0.00 0.04 0.09 0.04 0.01 -0.05 -0.01 -0.01 11 6 -0.02 0.03 -0.05 0.10 -0.13 0.08 0.00 0.01 -0.04 12 6 0.04 0.09 -0.08 -0.12 0.03 -0.01 0.00 0.03 0.01 13 1 -0.03 0.11 -0.08 0.02 -0.04 0.08 -0.36 -0.15 0.40 14 1 0.14 -0.06 -0.10 0.02 0.15 0.02 0.08 0.05 -0.07 15 1 -0.15 -0.18 -0.15 -0.02 -0.13 -0.08 0.02 0.25 0.10 16 1 0.10 -0.05 0.00 0.11 -0.06 0.05 -0.30 -0.12 0.39 17 1 0.07 0.05 0.08 -0.22 0.17 -0.04 0.04 -0.14 -0.03 18 1 -0.16 -0.16 0.00 -0.05 0.08 -0.08 -0.05 0.07 -0.05 19 1 0.00 0.04 -0.06 -0.24 -0.27 0.41 -0.01 0.03 0.02 20 1 0.00 0.31 0.17 -0.04 -0.17 -0.16 0.02 0.00 0.00 21 1 0.17 -0.06 -0.12 0.02 0.16 -0.01 0.12 0.07 -0.06 22 1 0.02 0.13 0.29 -0.05 -0.07 0.00 -0.04 -0.14 0.02 23 1 0.14 0.02 -0.07 0.00 0.16 0.02 0.05 0.06 0.02 24 1 0.13 0.03 -0.09 -0.08 0.15 0.03 0.09 0.14 -0.06 25 1 -0.23 -0.12 -0.11 -0.10 0.20 -0.25 -0.03 0.07 -0.08 26 1 -0.13 -0.15 -0.05 -0.09 0.18 -0.16 -0.03 0.04 -0.06 27 1 0.04 0.02 -0.09 0.10 0.10 -0.10 -0.05 -0.01 0.00 28 1 -0.18 -0.17 0.00 -0.22 0.03 -0.07 -0.15 0.02 -0.09 29 1 0.31 -0.22 -0.10 0.16 -0.06 -0.01 0.07 0.00 -0.06 30 1 -0.12 0.08 0.06 -0.05 -0.04 -0.02 0.19 0.18 0.08 28 29 30 A A A Frequencies -- 1030.1489 1037.1743 1044.0773 Red. masses -- 1.4479 2.0859 1.7876 Frc consts -- 0.9053 1.3221 1.1481 IR Inten -- 2.2004 12.0722 3.0776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.10 0.07 0.02 0.10 0.01 -0.02 2 6 0.00 -0.03 0.01 -0.03 -0.06 -0.01 -0.04 0.03 0.01 3 6 -0.03 0.04 -0.04 -0.01 0.01 0.02 -0.04 -0.08 0.05 4 6 0.02 -0.01 0.04 -0.01 -0.01 -0.01 0.06 0.04 -0.07 5 6 -0.01 -0.01 -0.04 0.04 0.00 -0.01 -0.08 0.03 0.05 6 6 0.01 0.02 0.04 -0.03 0.02 0.01 0.05 -0.07 -0.01 7 6 0.01 0.00 0.00 0.12 0.04 0.10 -0.02 -0.07 -0.01 8 6 0.03 -0.07 0.02 0.01 -0.08 -0.02 -0.05 0.02 0.03 9 6 0.04 0.01 -0.04 -0.04 0.08 -0.03 0.00 0.03 -0.05 10 6 -0.06 -0.03 0.04 0.09 -0.03 0.02 0.01 -0.01 0.05 11 6 0.03 0.00 -0.08 -0.09 -0.05 -0.05 0.00 -0.02 -0.04 12 6 0.00 0.06 0.05 0.07 0.09 0.00 0.00 0.05 0.00 13 1 0.16 0.00 -0.09 0.09 0.03 -0.11 -0.04 -0.07 0.08 14 1 -0.09 0.03 0.08 0.00 -0.07 -0.02 -0.08 -0.12 0.01 15 1 0.09 -0.04 0.03 0.01 0.08 0.03 -0.31 0.41 0.11 16 1 0.01 0.06 -0.12 -0.08 0.01 0.05 0.11 -0.07 0.02 17 1 0.35 0.09 0.19 -0.17 0.09 -0.06 0.00 0.12 0.05 18 1 -0.16 0.05 -0.08 -0.03 0.10 -0.09 -0.08 -0.07 -0.01 19 1 -0.04 0.00 0.05 -0.20 -0.35 -0.19 -0.10 -0.13 0.00 20 1 0.19 -0.03 0.16 -0.17 0.15 -0.15 0.13 0.03 0.14 21 1 -0.19 0.11 0.12 -0.11 -0.05 0.06 -0.19 -0.04 0.15 22 1 -0.05 -0.09 -0.06 -0.03 -0.08 0.03 0.20 0.38 -0.17 23 1 -0.12 -0.04 0.04 0.06 -0.12 -0.04 0.11 -0.14 -0.09 24 1 -0.14 -0.12 0.10 0.16 0.01 -0.10 0.13 0.01 -0.05 25 1 -0.01 0.14 -0.10 0.12 -0.02 0.18 -0.03 0.04 -0.05 26 1 -0.05 0.08 -0.13 0.09 0.01 0.06 -0.04 -0.01 -0.05 27 1 0.05 -0.21 0.06 0.18 -0.38 0.15 0.09 -0.06 -0.02 28 1 -0.31 -0.06 -0.09 -0.19 0.04 -0.08 -0.03 -0.07 0.03 29 1 -0.22 0.10 0.05 0.17 -0.04 -0.06 0.09 0.30 -0.07 30 1 0.35 0.27 0.09 -0.11 -0.31 0.06 0.06 -0.16 0.03 31 32 33 A A A Frequencies -- 1081.4847 1084.3915 1095.1119 Red. masses -- 1.3051 1.2743 1.3490 Frc consts -- 0.8993 0.8829 0.9532 IR Inten -- 0.8589 0.4421 8.0817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.06 0.06 -0.02 0.01 0.01 0.07 2 6 0.02 -0.01 0.03 -0.02 -0.02 0.01 -0.03 -0.01 -0.03 3 6 -0.03 0.01 -0.03 -0.03 -0.04 0.04 0.03 -0.01 0.04 4 6 0.01 0.00 0.01 0.04 0.04 -0.02 -0.02 0.00 -0.04 5 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.04 -0.01 0.03 6 6 -0.01 0.00 0.01 0.01 -0.02 0.00 -0.04 0.02 -0.05 7 6 0.03 0.06 0.01 0.03 0.03 -0.02 -0.01 -0.03 -0.03 8 6 0.05 -0.03 0.01 0.00 -0.02 0.02 -0.04 0.02 0.06 9 6 0.05 -0.05 0.03 0.03 -0.01 -0.01 0.00 0.00 -0.02 10 6 -0.05 0.04 -0.03 -0.02 0.01 0.01 -0.01 -0.02 -0.01 11 6 0.03 0.00 0.01 0.02 0.00 -0.02 0.03 0.03 0.01 12 6 -0.05 -0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.04 -0.02 13 1 0.32 -0.02 -0.18 -0.20 -0.03 0.16 0.03 0.04 -0.08 14 1 -0.09 -0.11 0.05 0.07 0.17 -0.03 0.08 -0.05 -0.08 15 1 -0.07 0.16 0.06 -0.06 0.15 0.05 -0.04 -0.02 -0.04 16 1 -0.16 0.00 0.10 0.45 -0.02 -0.28 -0.07 -0.02 0.11 17 1 0.10 -0.05 0.03 0.16 0.03 0.08 0.58 0.01 0.26 18 1 -0.01 0.01 0.00 -0.04 0.04 -0.03 -0.01 0.10 -0.05 19 1 0.13 0.23 0.10 0.07 0.12 0.04 -0.05 -0.08 0.02 20 1 -0.10 -0.08 -0.15 -0.02 -0.06 -0.06 -0.12 -0.04 -0.14 21 1 -0.38 0.09 0.26 0.17 -0.01 -0.11 0.04 -0.13 -0.02 22 1 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 -0.02 0.07 23 1 0.06 -0.22 -0.07 -0.02 0.08 0.01 0.13 0.00 -0.05 24 1 0.18 -0.01 -0.11 -0.23 -0.02 0.14 0.12 0.13 -0.10 25 1 -0.06 0.07 -0.12 0.04 0.04 0.02 0.17 0.00 0.18 26 1 -0.11 -0.05 -0.07 -0.03 0.01 -0.05 0.17 0.25 0.03 27 1 -0.09 0.17 -0.07 0.01 -0.05 0.02 -0.05 0.07 -0.02 28 1 0.03 -0.02 0.00 -0.08 -0.04 -0.02 -0.36 0.00 -0.13 29 1 0.22 -0.12 -0.07 0.17 -0.54 -0.01 0.10 0.09 0.00 30 1 -0.22 -0.30 -0.04 -0.11 -0.18 -0.03 -0.17 0.12 -0.11 34 35 36 A A A Frequencies -- 1098.1399 1109.9774 1135.0787 Red. masses -- 1.6830 1.3209 1.2365 Frc consts -- 1.1958 0.9588 0.9386 IR Inten -- 3.8708 3.0829 2.9128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.02 0.03 -0.02 0.02 -0.03 0.02 2 6 0.03 0.04 0.06 0.02 -0.02 0.01 0.00 0.01 0.01 3 6 -0.05 0.00 -0.05 -0.02 -0.01 0.04 0.00 -0.02 0.03 4 6 0.04 0.01 0.04 0.00 0.03 -0.03 0.00 0.02 -0.04 5 6 -0.07 0.01 -0.03 0.04 -0.03 0.01 0.02 -0.02 0.02 6 6 0.08 -0.02 0.01 -0.06 0.02 0.01 -0.01 0.02 -0.03 7 6 -0.06 -0.01 0.05 -0.03 -0.05 0.02 -0.07 -0.01 -0.01 8 6 0.04 -0.03 -0.04 0.03 0.00 -0.03 0.00 0.00 -0.03 9 6 -0.03 0.02 0.04 -0.03 0.02 0.03 0.04 -0.04 -0.02 10 6 0.04 -0.02 -0.07 0.01 -0.02 -0.03 -0.01 0.04 -0.01 11 6 -0.03 0.02 0.07 -0.01 0.02 0.04 0.00 -0.03 0.03 12 6 0.03 -0.04 -0.06 0.00 0.00 -0.05 0.01 0.00 0.02 13 1 -0.02 -0.08 0.13 0.22 0.01 -0.17 0.09 0.00 -0.06 14 1 -0.17 -0.08 0.13 0.14 0.18 -0.09 0.06 0.02 -0.06 15 1 0.02 0.00 0.03 -0.17 0.32 0.09 -0.06 0.02 -0.02 16 1 0.07 0.01 -0.09 0.21 0.00 -0.14 0.07 0.01 -0.04 17 1 0.14 -0.09 0.01 -0.04 -0.05 -0.04 -0.22 0.03 -0.08 18 1 0.14 0.13 -0.01 0.11 -0.10 0.08 -0.12 0.41 -0.21 19 1 -0.06 -0.13 -0.07 -0.07 -0.13 -0.05 0.18 0.28 0.11 20 1 -0.17 0.12 -0.10 0.08 0.07 0.13 -0.17 0.02 -0.16 21 1 -0.14 0.18 0.10 -0.18 -0.05 0.14 -0.12 -0.04 0.10 22 1 0.15 0.32 -0.17 -0.17 -0.36 0.14 0.01 0.01 0.03 23 1 -0.10 -0.03 0.02 0.15 -0.19 -0.09 0.09 -0.02 -0.04 24 1 0.08 -0.13 -0.03 -0.20 0.05 0.10 -0.03 0.07 0.00 25 1 0.06 -0.14 0.15 -0.09 -0.06 -0.07 0.09 0.01 0.12 26 1 0.21 0.15 0.17 0.07 0.03 0.07 -0.05 -0.10 0.02 27 1 -0.10 0.01 0.06 -0.10 0.15 -0.04 0.15 -0.48 0.23 28 1 -0.22 0.15 -0.15 0.05 0.10 -0.01 0.04 -0.07 0.01 29 1 0.07 -0.26 -0.02 0.11 -0.02 -0.05 -0.01 0.02 0.02 30 1 -0.04 0.36 -0.02 0.16 0.27 0.03 0.00 0.31 -0.03 37 38 39 A A A Frequencies -- 1142.2782 1154.2753 1166.2628 Red. masses -- 1.4188 1.5143 1.3426 Frc consts -- 1.0907 1.1887 1.0759 IR Inten -- 9.9155 0.4335 0.0363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.07 0.00 -0.04 0.03 0.04 0.01 -0.02 2 6 -0.01 0.02 0.03 -0.02 -0.03 -0.02 -0.01 0.01 -0.02 3 6 0.01 -0.02 -0.02 -0.02 0.00 0.05 0.02 0.01 -0.05 4 6 -0.01 0.00 0.00 0.00 0.00 -0.08 0.01 -0.02 0.10 5 6 0.03 -0.01 0.00 -0.01 0.02 0.04 -0.03 0.00 -0.04 6 6 -0.04 0.00 -0.03 0.03 0.01 -0.04 0.00 -0.01 0.02 7 6 0.00 -0.02 -0.08 0.03 0.08 -0.01 -0.01 0.03 -0.03 8 6 -0.01 0.00 -0.02 0.02 -0.06 -0.01 -0.02 0.02 0.02 9 6 -0.02 0.03 -0.02 -0.02 0.05 0.03 -0.02 0.00 -0.02 10 6 -0.01 -0.05 0.05 0.06 -0.04 -0.05 0.02 -0.02 0.00 11 6 0.02 0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 0.04 12 6 -0.01 -0.04 0.02 0.00 -0.03 0.01 0.00 -0.05 0.00 13 1 0.13 -0.05 -0.03 -0.09 0.06 -0.02 0.00 -0.02 0.04 14 1 -0.06 -0.18 0.02 0.06 0.00 -0.10 -0.07 0.09 0.12 15 1 0.07 -0.10 -0.04 -0.01 -0.13 -0.08 -0.12 0.33 0.14 16 1 -0.09 -0.04 0.15 0.05 0.01 -0.04 -0.09 0.01 0.04 17 1 -0.19 0.05 -0.06 0.07 -0.03 0.01 -0.02 0.01 -0.01 18 1 -0.03 -0.08 0.04 0.18 -0.10 0.08 0.00 0.15 -0.07 19 1 -0.02 -0.03 0.00 0.19 0.25 -0.05 0.08 0.11 -0.01 20 1 0.30 -0.06 0.33 0.19 -0.02 0.22 0.13 -0.01 0.17 21 1 -0.04 0.00 0.02 -0.19 -0.06 0.14 0.35 0.06 -0.25 22 1 0.09 0.19 -0.03 0.04 0.05 -0.02 -0.12 -0.23 0.03 23 1 0.05 0.00 -0.02 -0.01 0.23 0.04 0.01 -0.34 -0.07 24 1 0.21 0.07 -0.16 0.00 0.05 -0.01 0.08 -0.03 -0.05 25 1 -0.04 0.04 -0.11 -0.35 -0.04 -0.39 -0.17 -0.05 -0.19 26 1 0.08 0.11 0.01 -0.01 -0.12 0.10 0.10 0.06 0.10 27 1 0.05 -0.14 0.07 -0.01 -0.16 0.12 0.06 -0.27 0.15 28 1 0.15 -0.02 0.07 -0.28 0.12 -0.14 -0.18 -0.03 -0.05 29 1 0.28 -0.46 0.02 -0.17 0.11 0.07 0.10 0.11 -0.06 30 1 0.08 0.28 -0.08 -0.16 -0.07 -0.07 -0.21 -0.07 -0.09 40 41 42 A A A Frequencies -- 1171.9934 1182.2197 1187.2648 Red. masses -- 1.3371 1.4172 1.9732 Frc consts -- 1.0821 1.1670 1.6388 IR Inten -- 2.4289 0.9543 2.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.01 0.01 0.01 -0.05 0.03 0.11 2 6 0.02 0.01 0.01 0.01 0.05 0.01 -0.05 -0.11 -0.06 3 6 -0.01 -0.01 0.03 0.00 -0.05 0.04 -0.02 0.04 0.03 4 6 0.01 0.01 -0.04 0.03 0.04 -0.01 0.03 -0.02 0.01 5 6 -0.05 0.01 0.00 -0.09 -0.02 -0.05 -0.07 0.04 -0.02 6 6 0.05 -0.01 0.00 0.06 -0.02 0.02 0.07 0.01 -0.03 7 6 0.02 0.05 0.01 -0.04 -0.01 -0.02 0.04 -0.08 0.04 8 6 0.02 0.01 0.01 -0.01 0.02 0.01 0.01 -0.07 -0.05 9 6 0.03 -0.05 -0.03 -0.04 0.02 0.00 0.07 0.01 0.03 10 6 -0.07 0.03 0.04 0.04 -0.04 0.01 -0.05 0.04 -0.03 11 6 0.00 0.03 0.01 0.00 -0.01 -0.04 0.02 0.00 0.04 12 6 0.02 -0.05 -0.01 0.00 0.01 0.03 -0.05 0.04 -0.05 13 1 0.05 0.02 -0.05 0.17 -0.03 -0.08 -0.26 0.07 0.08 14 1 0.12 0.22 -0.09 0.21 0.49 -0.10 -0.03 0.07 0.03 15 1 -0.01 -0.06 -0.04 0.01 -0.07 -0.03 -0.07 0.15 0.05 16 1 -0.04 0.01 -0.01 -0.21 0.00 0.12 0.09 0.01 -0.05 17 1 -0.13 0.02 -0.04 -0.03 -0.01 -0.02 0.11 0.03 0.06 18 1 -0.19 0.21 -0.12 0.07 -0.18 0.08 -0.01 0.14 -0.03 19 1 -0.24 -0.34 -0.04 0.10 0.14 0.01 -0.02 -0.02 0.04 20 1 0.11 0.00 0.14 -0.04 -0.02 -0.04 -0.05 0.02 -0.05 21 1 -0.17 -0.03 0.13 -0.01 -0.05 0.04 0.16 0.00 -0.12 22 1 -0.07 -0.15 0.02 -0.14 -0.28 0.02 -0.08 -0.18 -0.03 23 1 -0.12 0.17 0.06 -0.21 0.10 0.05 -0.12 0.08 0.03 24 1 0.05 -0.05 -0.02 0.34 -0.11 -0.18 0.48 0.00 -0.28 25 1 -0.07 -0.07 -0.08 0.16 0.05 0.17 -0.11 0.06 -0.17 26 1 0.29 0.43 0.08 -0.11 -0.17 -0.06 -0.05 -0.01 -0.02 27 1 -0.01 -0.02 0.01 0.03 0.01 -0.02 -0.04 0.05 -0.02 28 1 0.16 -0.13 0.10 -0.17 0.02 -0.05 0.37 0.06 0.08 29 1 -0.15 -0.02 0.04 0.03 -0.15 0.03 0.09 0.13 0.02 30 1 -0.25 -0.08 -0.08 0.02 0.06 0.00 0.18 0.27 0.04 43 44 45 A A A Frequencies -- 1193.2126 1198.5083 1208.9459 Red. masses -- 1.6281 2.1462 1.7310 Frc consts -- 1.3657 1.8163 1.4906 IR Inten -- 1.0054 0.9328 0.0962 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.03 -0.02 -0.05 0.03 0.00 0.03 -0.04 2 6 -0.03 0.03 0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 3 6 0.01 -0.03 0.01 -0.06 -0.05 0.05 -0.01 -0.02 0.02 4 6 -0.01 0.00 -0.02 0.08 0.17 0.03 0.02 0.03 -0.01 5 6 0.01 0.00 -0.01 0.03 -0.17 -0.07 0.00 -0.03 -0.02 6 6 -0.02 -0.05 0.07 -0.08 0.08 -0.02 0.00 -0.02 0.08 7 6 -0.01 -0.06 -0.03 0.03 0.01 -0.01 0.01 -0.02 0.05 8 6 -0.04 0.04 0.03 0.00 -0.02 0.00 -0.01 -0.05 -0.02 9 6 0.03 -0.04 0.00 0.03 -0.01 0.01 -0.02 0.05 -0.01 10 6 0.02 0.07 -0.07 -0.01 0.04 -0.02 -0.02 -0.08 0.05 11 6 -0.06 -0.05 0.09 -0.03 -0.03 0.01 0.09 0.11 0.01 12 6 0.02 0.03 -0.04 0.02 0.01 0.01 -0.07 -0.03 -0.09 13 1 0.18 -0.03 -0.10 -0.22 -0.02 0.16 -0.06 0.00 0.03 14 1 0.05 0.01 -0.05 0.12 0.32 0.00 0.07 0.13 -0.04 15 1 0.13 -0.21 -0.05 0.09 -0.25 -0.10 0.15 -0.25 -0.07 16 1 -0.15 -0.03 0.14 -0.19 0.05 0.05 -0.15 0.01 0.08 17 1 0.22 0.00 0.10 0.07 0.00 0.04 -0.05 0.03 -0.02 18 1 0.00 0.39 -0.17 0.00 0.06 -0.02 0.00 -0.09 0.07 19 1 -0.05 -0.09 -0.01 -0.07 -0.11 -0.03 0.14 0.20 0.04 20 1 0.11 0.06 0.12 0.06 -0.01 0.06 -0.19 0.02 -0.22 21 1 0.05 -0.06 -0.03 0.09 0.09 -0.02 0.00 -0.01 0.01 22 1 0.01 0.01 -0.01 0.16 0.32 -0.07 0.05 0.11 -0.03 23 1 -0.13 0.23 0.09 0.19 -0.47 -0.18 -0.06 0.05 0.03 24 1 -0.05 -0.08 0.07 0.07 0.01 -0.10 -0.20 -0.12 0.17 25 1 -0.23 -0.09 -0.19 -0.12 -0.02 -0.14 -0.03 0.01 -0.09 26 1 -0.06 -0.17 0.10 0.01 0.01 0.02 0.12 0.22 0.00 27 1 -0.01 -0.01 0.02 -0.03 0.08 -0.04 0.04 -0.23 0.12 28 1 -0.05 0.02 -0.06 0.05 0.02 0.00 0.16 -0.02 0.08 29 1 0.25 -0.08 -0.10 -0.18 0.04 0.08 0.41 0.33 -0.25 30 1 0.33 -0.23 0.14 0.07 -0.05 0.03 0.04 -0.07 0.05 46 47 48 A A A Frequencies -- 1239.3171 1248.2586 1252.0849 Red. masses -- 1.1510 1.5111 1.4575 Frc consts -- 1.0416 1.3873 1.3463 IR Inten -- 0.6635 5.9742 1.3698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.02 0.00 0.01 -0.02 0.01 0.03 2 6 0.00 -0.03 -0.01 0.02 0.01 0.02 -0.03 0.00 0.01 3 6 0.03 0.02 -0.01 0.06 0.02 -0.04 0.07 0.02 -0.03 4 6 -0.01 -0.02 0.01 -0.03 -0.05 0.02 -0.03 -0.07 0.02 5 6 -0.01 0.02 0.00 -0.01 0.04 0.01 -0.02 0.07 0.01 6 6 0.03 -0.01 0.02 0.02 0.00 -0.05 0.04 -0.02 -0.04 7 6 0.03 0.00 -0.02 0.03 0.00 0.02 -0.04 -0.01 -0.03 8 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 0.00 9 6 0.01 -0.01 0.01 -0.08 0.03 -0.05 0.05 -0.02 0.03 10 6 0.01 0.02 -0.02 0.04 -0.08 0.03 -0.03 0.06 -0.01 11 6 -0.02 -0.04 -0.01 0.02 0.07 0.03 -0.02 -0.05 -0.02 12 6 -0.01 0.01 0.05 -0.04 -0.01 -0.05 0.05 0.02 0.02 13 1 -0.16 0.01 0.12 -0.09 -0.05 0.19 -0.04 -0.07 0.19 14 1 0.08 0.19 -0.04 0.13 0.29 -0.06 0.17 0.35 -0.07 15 1 0.07 -0.11 -0.02 -0.02 0.00 -0.02 0.02 -0.05 -0.03 16 1 -0.07 0.01 0.01 -0.02 -0.01 0.00 -0.08 0.01 -0.01 17 1 0.03 0.00 0.02 0.23 -0.10 0.00 -0.09 0.12 0.07 18 1 0.00 0.08 -0.05 -0.04 0.39 -0.17 0.03 -0.32 0.15 19 1 -0.06 -0.08 0.00 -0.01 -0.02 -0.03 0.04 0.07 0.03 20 1 0.20 -0.02 0.25 0.01 0.00 0.00 -0.07 -0.06 -0.19 21 1 -0.14 -0.04 0.09 -0.24 -0.13 0.14 -0.17 -0.20 0.07 22 1 0.03 0.06 -0.01 0.03 0.07 0.01 0.04 0.09 -0.02 23 1 0.04 -0.12 -0.04 0.09 -0.27 -0.08 0.11 -0.30 -0.09 24 1 -0.18 -0.04 0.14 -0.04 0.08 0.00 -0.10 0.10 0.07 25 1 0.14 0.06 0.14 0.00 -0.01 0.01 -0.17 -0.12 -0.08 26 1 -0.14 -0.22 -0.03 -0.15 -0.27 0.01 0.21 0.33 0.02 27 1 -0.02 0.10 -0.05 0.01 0.05 -0.04 0.02 -0.10 0.05 28 1 0.03 0.03 -0.02 0.21 -0.14 0.18 -0.07 0.14 -0.13 29 1 0.37 0.24 -0.22 -0.23 -0.19 0.13 0.09 -0.05 -0.01 30 1 -0.38 0.31 -0.22 0.15 -0.17 0.09 0.23 -0.07 0.10 49 50 51 A A A Frequencies -- 1269.6186 1271.3134 1275.9291 Red. masses -- 1.3950 1.1925 1.3508 Frc consts -- 1.3248 1.1355 1.2956 IR Inten -- 3.0280 27.8336 10.3967 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.01 0.00 0.00 0.05 0.01 2 6 0.01 -0.04 0.00 -0.01 0.03 0.01 0.00 -0.05 -0.01 3 6 0.04 0.03 -0.03 -0.03 -0.02 0.02 0.00 -0.02 0.02 4 6 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.01 -0.03 -0.01 5 6 0.04 -0.02 -0.03 -0.02 0.01 0.02 -0.02 0.03 0.02 6 6 -0.07 0.02 0.04 0.05 -0.02 -0.04 0.03 -0.03 -0.03 7 6 0.01 -0.01 0.01 0.01 0.02 0.02 0.00 -0.02 0.01 8 6 0.00 0.06 0.02 0.00 -0.03 -0.01 0.01 0.04 0.01 9 6 0.04 -0.06 0.01 -0.01 -0.06 0.00 0.07 0.01 0.03 10 6 -0.02 -0.01 -0.01 0.01 -0.03 0.01 -0.04 0.01 -0.03 11 6 0.03 0.03 0.02 0.02 0.03 0.01 0.04 0.02 0.02 12 6 -0.04 -0.04 -0.05 -0.02 -0.01 -0.02 -0.04 -0.02 -0.06 13 1 -0.17 -0.07 0.28 0.14 0.03 -0.17 -0.21 0.20 -0.28 14 1 0.09 0.01 -0.05 -0.05 0.00 0.03 -0.09 0.13 0.05 15 1 -0.04 0.03 -0.04 0.01 -0.02 0.01 0.06 -0.08 0.00 16 1 0.25 -0.06 0.03 -0.22 0.03 0.02 -0.22 0.04 -0.02 17 1 -0.28 0.23 0.09 -0.10 0.44 0.35 -0.19 -0.18 -0.24 18 1 0.02 -0.02 0.01 -0.02 0.05 -0.04 0.08 -0.05 0.06 19 1 0.00 -0.05 -0.04 0.01 -0.06 -0.10 -0.06 -0.10 0.02 20 1 -0.04 0.22 0.21 0.01 0.03 0.05 0.03 0.11 0.15 21 1 -0.22 -0.16 0.10 0.16 0.06 -0.09 0.08 0.35 0.08 22 1 0.00 0.05 -0.04 0.01 -0.02 0.02 0.06 0.04 0.11 23 1 -0.13 0.05 0.08 0.09 -0.07 -0.05 0.12 -0.13 -0.08 24 1 0.21 -0.18 -0.16 -0.17 0.14 0.12 -0.11 0.20 0.08 25 1 0.24 0.21 -0.01 0.08 0.03 0.05 0.18 0.09 0.09 26 1 -0.09 -0.04 -0.05 -0.13 -0.06 -0.07 -0.06 -0.06 -0.03 27 1 0.00 -0.07 0.04 -0.02 0.01 0.01 0.01 -0.10 0.03 28 1 -0.22 0.22 -0.27 0.23 0.44 -0.31 -0.39 -0.17 0.02 29 1 -0.06 0.01 0.03 -0.12 -0.08 0.06 -0.08 -0.10 0.06 30 1 0.05 -0.13 0.04 -0.04 0.00 0.00 0.11 -0.09 0.06 52 53 54 A A A Frequencies -- 1279.4994 1284.1438 1285.4679 Red. masses -- 1.1900 1.2236 1.1401 Frc consts -- 1.1478 1.1888 1.1100 IR Inten -- 8.5317 27.9662 30.1636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.05 0.05 0.01 -0.02 0.02 0.00 4 6 0.00 -0.02 0.00 0.03 0.01 -0.03 0.00 0.03 0.02 5 6 -0.01 0.02 0.01 0.02 0.00 0.01 -0.02 -0.02 0.00 6 6 0.02 0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.00 7 6 -0.02 0.03 -0.01 0.03 -0.02 0.03 0.01 0.01 0.01 8 6 -0.01 -0.04 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.02 0.00 0.03 0.02 0.02 0.03 0.00 0.01 10 6 -0.02 0.02 0.00 -0.02 0.02 -0.03 -0.06 -0.02 0.00 11 6 -0.03 -0.02 -0.03 0.03 0.00 0.03 0.02 0.04 -0.04 12 6 0.02 -0.08 0.03 -0.03 0.01 -0.02 -0.02 0.02 -0.02 13 1 0.14 -0.04 -0.01 0.36 -0.23 0.29 0.10 -0.10 0.15 14 1 0.00 0.03 0.00 -0.18 0.02 0.09 0.13 -0.15 -0.07 15 1 -0.02 -0.02 -0.03 -0.19 -0.06 -0.20 0.12 0.03 0.14 16 1 0.00 -0.02 0.06 -0.14 0.01 0.05 -0.11 0.05 -0.09 17 1 0.12 -0.05 0.00 0.00 -0.12 -0.12 -0.10 0.04 -0.02 18 1 0.17 0.06 0.11 0.04 -0.08 0.05 0.29 0.16 0.16 19 1 -0.08 0.03 0.17 0.02 -0.11 -0.14 -0.20 -0.01 0.35 20 1 -0.30 0.47 0.21 0.06 -0.02 0.04 0.13 -0.16 -0.04 21 1 0.07 -0.08 -0.08 0.05 -0.47 -0.22 -0.02 -0.19 -0.06 22 1 0.01 0.01 -0.01 0.05 0.00 0.15 -0.08 -0.06 -0.19 23 1 0.02 -0.07 -0.01 -0.16 -0.13 0.12 0.14 0.13 -0.09 24 1 -0.08 -0.04 0.04 -0.10 0.05 0.07 -0.01 0.13 0.02 25 1 0.26 0.43 -0.30 0.04 -0.01 0.07 -0.05 -0.15 0.15 26 1 0.17 -0.07 0.13 -0.17 0.04 -0.13 0.20 -0.27 0.22 27 1 0.16 0.01 -0.17 0.00 -0.09 0.05 0.23 -0.06 -0.23 28 1 0.11 -0.04 0.08 -0.11 -0.11 0.07 -0.11 0.04 -0.06 29 1 0.02 0.02 -0.01 -0.12 -0.05 0.05 -0.02 0.01 0.01 30 1 0.05 -0.02 0.03 -0.10 0.06 -0.04 0.01 -0.03 0.01 55 56 57 A A A Frequencies -- 1286.7991 1290.0727 1293.9945 Red. masses -- 1.1198 1.1321 1.1340 Frc consts -- 1.0924 1.1101 1.1187 IR Inten -- 15.8532 10.2359 15.4666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 2 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.01 3 6 -0.01 0.00 0.01 0.01 0.03 -0.02 0.02 -0.01 -0.01 4 6 -0.02 0.01 0.05 0.02 0.02 -0.03 0.00 -0.02 -0.02 5 6 -0.04 -0.01 0.01 -0.04 -0.04 -0.02 -0.02 -0.01 -0.01 6 6 0.02 0.01 -0.03 -0.01 -0.03 0.04 -0.01 0.02 0.01 7 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.02 8 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 9 6 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 10 6 0.00 0.02 -0.02 0.03 0.00 0.01 -0.06 -0.01 0.01 11 6 0.01 -0.01 0.04 -0.01 -0.01 0.00 0.01 -0.01 0.04 12 6 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.00 0.02 13 1 0.09 -0.04 0.03 0.01 -0.09 0.19 -0.01 0.01 -0.03 14 1 0.38 -0.22 -0.20 -0.23 0.05 0.11 -0.16 0.11 0.08 15 1 0.20 0.06 0.22 0.28 0.03 0.26 0.14 0.03 0.14 16 1 -0.03 -0.03 0.12 -0.16 0.14 -0.35 0.12 -0.02 0.00 17 1 0.04 -0.09 -0.07 0.00 -0.01 -0.01 0.03 0.01 0.02 18 1 -0.08 -0.10 -0.02 -0.19 -0.05 -0.12 0.39 0.19 0.23 19 1 0.09 -0.08 -0.25 0.04 0.03 -0.03 0.12 -0.10 -0.33 20 1 -0.03 0.09 0.07 -0.07 0.11 0.05 0.02 -0.04 -0.02 21 1 0.03 -0.08 -0.05 -0.09 -0.17 -0.01 -0.02 0.03 0.03 22 1 -0.14 -0.05 -0.47 0.04 -0.04 0.26 0.05 0.00 0.21 23 1 0.25 0.13 -0.17 0.24 0.26 -0.18 0.13 0.11 -0.10 24 1 -0.10 -0.07 0.04 0.12 0.37 0.00 0.05 -0.10 -0.05 25 1 0.08 0.08 -0.01 0.06 0.10 -0.07 -0.03 -0.04 0.02 26 1 -0.20 0.13 -0.18 0.00 0.03 -0.01 -0.24 0.21 -0.22 27 1 -0.08 -0.04 0.11 -0.15 0.08 0.12 0.36 -0.12 -0.30 28 1 -0.03 -0.08 0.07 0.00 -0.02 0.01 0.02 0.01 0.01 29 1 -0.05 -0.02 0.02 0.06 0.04 -0.02 0.07 0.05 -0.04 30 1 0.00 0.00 0.00 0.06 -0.04 0.03 0.01 -0.02 0.00 58 59 60 A A A Frequencies -- 1295.6144 1300.4296 1311.6506 Red. masses -- 1.3050 1.4607 1.5909 Frc consts -- 1.2906 1.4554 1.6127 IR Inten -- 22.8068 8.0810 3.2343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.04 0.07 0.10 -0.06 0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.02 0.09 0.03 3 6 -0.02 0.01 0.01 0.02 0.02 -0.01 0.01 -0.02 0.01 4 6 0.03 -0.01 -0.03 0.00 -0.02 -0.01 -0.04 -0.09 0.01 5 6 -0.05 0.02 0.02 -0.02 -0.04 -0.01 0.03 0.00 -0.03 6 6 0.02 0.07 -0.05 -0.01 0.01 -0.02 -0.06 0.00 0.05 7 6 -0.02 0.04 -0.02 0.06 -0.09 0.05 0.04 0.01 0.02 8 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.04 -0.05 -0.02 9 6 0.03 0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.01 10 6 0.02 -0.01 -0.01 0.00 0.02 0.00 -0.01 0.09 -0.06 11 6 0.01 0.03 -0.01 -0.01 -0.02 -0.02 0.04 0.02 0.01 12 6 -0.01 -0.01 -0.02 -0.01 0.04 0.00 -0.04 0.00 -0.03 13 1 0.13 -0.04 0.01 -0.09 0.01 0.05 0.20 0.03 -0.20 14 1 -0.22 0.07 0.11 -0.13 0.15 0.06 0.09 0.30 -0.05 15 1 0.16 -0.05 0.11 0.16 0.08 0.22 0.08 0.10 0.11 16 1 0.26 -0.13 0.33 -0.06 -0.11 0.39 0.19 0.03 -0.22 17 1 -0.07 0.00 -0.03 0.06 0.00 0.04 0.20 -0.04 0.06 18 1 -0.16 -0.05 -0.11 0.01 -0.09 0.04 0.00 -0.31 0.09 19 1 -0.09 -0.03 0.12 0.00 0.11 0.14 -0.17 -0.15 0.14 20 1 0.10 -0.06 0.04 -0.08 0.01 -0.08 0.10 -0.05 0.07 21 1 0.05 -0.08 -0.08 -0.06 -0.01 0.04 0.12 0.04 -0.05 22 1 0.02 -0.08 0.20 0.08 0.07 0.18 0.15 0.28 0.00 23 1 0.22 0.00 -0.16 0.18 0.18 -0.14 0.01 0.10 -0.02 24 1 -0.09 -0.46 -0.03 -0.14 -0.27 0.03 0.20 0.06 -0.11 25 1 0.04 -0.07 0.13 -0.10 0.04 -0.15 0.06 -0.01 0.10 26 1 0.06 -0.14 0.09 0.12 0.00 0.07 -0.01 -0.20 0.04 27 1 -0.17 0.06 0.13 0.04 -0.07 0.03 -0.01 -0.30 0.23 28 1 -0.08 0.00 -0.03 0.06 0.01 0.01 0.14 0.00 0.06 29 1 0.14 0.11 -0.08 -0.31 -0.20 0.15 -0.07 0.04 0.01 30 1 0.19 -0.15 0.09 -0.29 0.22 -0.14 -0.10 -0.01 -0.04 61 62 63 A A A Frequencies -- 1321.2442 1326.6027 1335.0879 Red. masses -- 1.5703 1.5856 1.4973 Frc consts -- 1.6151 1.6441 1.5725 IR Inten -- 16.8888 9.6976 14.5341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.02 -0.02 -0.02 0.01 0.01 0.00 2 6 0.00 0.00 0.01 0.04 0.03 0.02 0.00 0.00 0.00 3 6 0.07 -0.03 -0.05 0.02 -0.03 -0.02 0.02 -0.01 -0.01 4 6 -0.01 0.07 0.00 0.05 0.08 -0.02 0.01 0.02 0.00 5 6 0.03 -0.10 -0.01 -0.05 0.09 0.04 -0.01 0.01 0.01 6 6 0.08 0.03 -0.05 -0.03 -0.03 0.02 0.00 -0.01 0.00 7 6 -0.03 0.05 -0.01 0.05 -0.04 0.02 -0.03 -0.01 -0.03 8 6 -0.01 -0.03 0.00 -0.01 0.05 0.02 -0.01 0.01 0.00 9 6 -0.04 -0.01 -0.01 -0.07 -0.03 -0.02 0.02 -0.01 0.01 10 6 -0.01 0.07 -0.04 0.00 0.06 -0.02 -0.02 0.00 -0.02 11 6 0.02 -0.01 0.01 0.00 -0.02 0.01 0.06 0.12 -0.01 12 6 -0.01 -0.02 -0.02 -0.03 0.01 -0.03 0.07 -0.04 0.12 13 1 -0.26 0.01 0.12 -0.08 -0.03 0.06 -0.07 0.00 0.03 14 1 -0.09 -0.14 0.03 -0.10 -0.31 0.05 -0.03 -0.07 0.01 15 1 -0.24 0.30 0.04 0.15 -0.41 -0.17 0.01 -0.05 -0.02 16 1 -0.29 0.03 0.15 0.18 -0.02 -0.12 0.01 -0.01 0.01 17 1 0.21 -0.03 0.08 0.16 -0.01 0.09 -0.04 0.00 -0.02 18 1 0.04 -0.21 0.09 0.05 -0.19 0.10 -0.01 -0.08 0.01 19 1 -0.07 -0.09 0.04 0.00 0.05 0.08 -0.30 -0.45 -0.09 20 1 0.08 0.01 0.10 0.04 0.02 0.06 -0.32 -0.03 -0.35 21 1 -0.17 0.07 0.15 -0.08 0.05 0.07 -0.04 0.01 0.03 22 1 -0.07 -0.14 0.13 -0.20 -0.40 0.01 -0.04 -0.09 0.02 23 1 -0.15 0.22 0.12 0.13 -0.31 -0.09 0.01 -0.03 0.00 24 1 -0.20 -0.01 0.12 0.08 0.03 -0.05 -0.01 -0.01 0.01 25 1 0.11 -0.02 0.14 0.02 0.04 -0.02 -0.23 0.03 -0.32 26 1 0.00 -0.05 0.00 0.05 0.02 0.02 -0.23 -0.36 -0.05 27 1 0.06 -0.25 0.14 0.10 -0.25 0.11 -0.05 -0.12 0.11 28 1 0.18 0.00 0.06 0.12 0.01 0.02 -0.07 0.01 -0.03 29 1 0.07 -0.01 -0.02 -0.04 -0.04 0.01 0.06 -0.01 -0.02 30 1 0.14 -0.11 0.08 -0.06 -0.01 -0.03 -0.06 0.10 -0.05 64 65 66 A A A Frequencies -- 1344.3032 1389.0686 1892.1576 Red. masses -- 3.7359 4.7549 11.4637 Frc consts -- 3.9778 5.4056 24.1819 IR Inten -- 5.7864 10.3148 2.5962 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.16 -0.04 0.06 0.00 -0.05 0.03 0.06 0.01 2 6 -0.06 -0.14 -0.04 -0.19 0.19 0.09 0.66 -0.14 -0.05 3 6 -0.02 0.03 0.02 0.21 -0.14 -0.10 -0.11 0.08 0.03 4 6 0.02 0.01 -0.01 0.00 0.07 -0.01 -0.01 -0.01 0.01 5 6 -0.03 0.05 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.10 -0.06 0.06 -0.03 -0.01 0.02 0.00 -0.01 0.00 7 6 -0.21 0.20 -0.02 0.05 0.01 0.04 -0.03 0.07 0.01 8 6 0.07 -0.16 -0.04 -0.19 -0.19 -0.10 -0.66 -0.12 -0.06 9 6 -0.02 0.03 0.00 0.23 0.13 0.08 0.11 0.07 0.03 10 6 -0.01 0.03 -0.02 -0.01 -0.06 0.01 0.01 0.00 0.00 11 6 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 0.04 -0.04 0.01 -0.02 0.01 -0.02 0.00 -0.01 0.00 13 1 -0.15 0.02 0.09 -0.16 -0.05 0.06 -0.02 0.02 -0.02 14 1 -0.02 -0.02 0.01 -0.09 -0.16 0.04 0.00 0.01 0.00 15 1 0.19 -0.29 -0.05 0.03 -0.08 -0.03 0.00 0.00 0.00 16 1 0.08 -0.09 0.13 0.05 -0.01 -0.03 -0.02 -0.01 0.02 17 1 0.18 -0.02 0.05 -0.14 0.04 -0.10 0.04 0.03 0.09 18 1 0.03 -0.05 0.04 -0.07 0.18 -0.11 0.00 0.01 -0.01 19 1 -0.06 -0.14 -0.06 0.04 0.06 0.00 0.00 0.00 0.00 20 1 0.15 -0.09 0.07 0.06 -0.01 0.05 0.01 0.00 0.01 21 1 -0.01 -0.05 -0.02 -0.09 0.05 0.13 -0.05 0.06 0.11 22 1 -0.01 -0.04 -0.03 -0.15 -0.35 0.19 -0.01 0.04 -0.02 23 1 0.11 -0.16 -0.09 0.02 -0.04 -0.01 0.00 0.00 0.00 24 1 0.16 -0.04 -0.12 0.04 0.00 -0.03 0.00 0.00 0.00 25 1 0.17 -0.18 0.42 0.02 0.00 0.04 0.01 -0.01 0.02 26 1 -0.05 -0.03 -0.03 0.02 0.03 0.01 0.00 0.00 0.00 27 1 0.02 -0.05 0.02 -0.18 0.37 -0.11 0.00 0.04 0.01 28 1 0.28 0.01 0.09 -0.13 0.03 -0.01 0.02 0.03 -0.03 29 1 -0.11 -0.03 0.11 -0.17 -0.07 0.08 0.05 -0.04 0.04 30 1 0.05 -0.07 0.09 -0.16 0.08 -0.08 -0.05 -0.03 0.03 67 68 69 A A A Frequencies -- 2660.4852 2665.8640 2666.6545 Red. masses -- 1.0791 1.0786 1.0790 Frc consts -- 4.5001 4.5164 4.5207 IR Inten -- 3.8132 1.9429 17.3777 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 -0.01 -0.01 -0.01 0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.03 0.01 -0.02 5 6 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 6 6 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.01 0.00 0.03 10 6 0.00 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.01 -0.02 11 6 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 12 6 -0.05 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 0.01 13 1 0.00 0.01 0.00 0.03 0.10 0.05 -0.05 -0.17 -0.07 14 1 -0.02 0.00 -0.04 -0.11 0.00 -0.21 0.18 -0.01 0.36 15 1 -0.05 -0.04 0.06 -0.12 -0.11 0.14 0.16 0.14 -0.18 16 1 -0.03 -0.16 -0.04 -0.03 -0.16 -0.04 0.02 0.13 0.03 17 1 -0.02 -0.03 0.04 0.13 0.27 -0.29 0.10 0.20 -0.21 18 1 0.08 -0.03 -0.11 -0.22 0.09 0.31 -0.14 0.06 0.19 19 1 -0.23 0.17 -0.14 0.06 -0.04 0.04 -0.06 0.04 -0.04 20 1 0.33 0.35 -0.29 0.03 0.03 -0.03 0.11 0.11 -0.09 21 1 0.01 0.00 0.01 0.09 -0.05 0.12 -0.14 0.07 -0.19 22 1 -0.03 0.01 0.01 -0.16 0.09 0.04 0.27 -0.15 -0.07 23 1 0.07 0.00 0.10 0.16 0.00 0.22 -0.21 0.00 -0.28 24 1 -0.13 0.04 -0.22 -0.13 0.03 -0.21 0.10 -0.03 0.16 25 1 0.30 -0.34 -0.23 0.01 -0.01 -0.01 0.11 -0.12 -0.08 26 1 -0.21 0.10 0.31 0.07 -0.03 -0.10 -0.04 0.02 0.06 27 1 -0.06 -0.04 -0.05 0.22 0.15 0.19 0.14 0.10 0.13 28 1 -0.01 0.04 0.05 0.10 -0.28 -0.32 0.07 -0.21 -0.24 29 1 0.02 0.01 0.03 0.02 0.01 0.04 -0.01 -0.01 -0.03 30 1 -0.04 0.02 0.10 0.00 0.00 0.01 -0.02 0.01 0.04 70 71 72 A A A Frequencies -- 2669.9878 2677.9225 2679.4542 Red. masses -- 1.0808 1.0861 1.0864 Frc consts -- 4.5398 4.5892 4.5953 IR Inten -- 15.2603 10.9378 9.9815 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 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 4 6 0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 -0.01 0.02 6 6 -0.03 -0.02 -0.04 0.01 0.01 0.02 0.02 0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.03 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 11 6 0.02 -0.01 0.00 -0.03 0.02 0.01 0.04 -0.02 -0.01 12 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.03 0.00 -0.02 13 1 0.08 0.27 0.12 0.08 0.29 0.12 0.05 0.19 0.08 14 1 -0.15 0.00 -0.29 0.03 0.00 0.06 0.04 0.00 0.09 15 1 0.09 0.08 -0.11 0.22 0.19 -0.25 0.12 0.11 -0.14 16 1 0.07 0.37 0.10 -0.04 -0.23 -0.06 -0.05 -0.27 -0.08 17 1 0.03 0.06 -0.06 -0.06 -0.11 0.12 0.08 0.16 -0.18 18 1 0.00 0.00 0.00 -0.07 0.03 0.09 0.13 -0.06 -0.18 19 1 -0.11 0.08 -0.07 0.22 -0.16 0.13 -0.25 0.18 -0.15 20 1 0.04 0.04 -0.03 0.13 0.13 -0.11 -0.20 -0.20 0.17 21 1 0.21 -0.11 0.29 0.20 -0.11 0.28 0.12 -0.07 0.17 22 1 -0.25 0.14 0.07 0.04 -0.02 -0.01 0.08 -0.04 -0.02 23 1 -0.11 0.00 -0.15 -0.22 0.00 -0.29 -0.11 0.00 -0.15 24 1 0.26 -0.07 0.42 -0.13 0.04 -0.22 -0.14 0.04 -0.23 25 1 0.07 -0.08 -0.06 0.07 -0.09 -0.06 -0.16 0.19 0.13 26 1 -0.09 0.04 0.14 0.17 -0.08 -0.26 -0.19 0.09 0.29 27 1 0.01 0.01 0.01 0.06 0.04 0.05 -0.12 -0.09 -0.11 28 1 0.02 -0.06 -0.06 -0.04 0.11 0.12 0.05 -0.15 -0.16 29 1 -0.04 -0.02 -0.10 0.03 0.01 0.06 0.03 0.01 0.08 30 1 -0.01 0.00 0.03 -0.02 0.01 0.04 0.04 -0.02 -0.09 73 74 75 A A A Frequencies -- 2685.6124 2686.0180 2717.9960 Red. masses -- 1.0892 1.0894 1.0679 Frc consts -- 4.6287 4.6309 4.6482 IR Inten -- 41.6029 88.6411 20.0119 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 0.01 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.04 0.02 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.02 0.01 0.00 -0.03 0.00 0.00 0.00 10 6 0.00 0.02 0.03 0.00 -0.02 -0.05 0.00 0.00 0.00 11 6 -0.02 0.01 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 13 1 0.08 0.28 0.12 0.06 0.20 0.09 0.00 0.00 0.00 14 1 0.14 0.00 0.30 0.10 0.00 0.20 0.00 0.00 0.00 15 1 -0.19 -0.17 0.22 -0.11 -0.10 0.13 0.01 0.01 -0.02 16 1 0.03 0.15 0.04 0.01 0.05 0.01 -0.03 -0.13 -0.04 17 1 0.06 0.12 -0.13 -0.10 -0.20 0.22 0.00 0.00 0.00 18 1 0.14 -0.06 -0.19 -0.22 0.09 0.29 0.00 0.00 -0.01 19 1 0.16 -0.11 0.09 -0.23 0.17 -0.13 -0.03 0.02 -0.02 20 1 0.07 0.07 -0.06 -0.09 -0.09 0.08 -0.06 -0.07 0.05 21 1 0.17 -0.09 0.23 0.12 -0.07 0.17 0.00 0.00 0.00 22 1 0.37 -0.20 -0.09 0.25 -0.13 -0.06 -0.01 0.00 0.00 23 1 0.15 0.00 0.19 0.08 0.00 0.11 0.00 0.00 0.00 24 1 0.07 -0.02 0.11 0.02 -0.01 0.04 -0.01 0.01 -0.02 25 1 0.05 -0.06 -0.04 -0.04 0.06 0.04 -0.06 0.07 0.05 26 1 0.08 -0.04 -0.12 -0.12 0.05 0.18 0.00 0.00 0.00 27 1 -0.19 -0.13 -0.17 0.30 0.21 0.27 0.01 0.01 0.01 28 1 0.04 -0.10 -0.11 -0.06 0.17 0.19 0.00 0.01 0.01 29 1 -0.03 -0.01 -0.06 -0.01 0.00 -0.02 -0.19 -0.08 -0.48 30 1 -0.02 0.01 0.05 0.02 -0.01 -0.05 -0.30 0.12 0.76 76 77 78 A A A Frequencies -- 2726.7931 2737.9222 2741.1753 Red. masses -- 1.0677 1.0487 1.0444 Frc consts -- 4.6774 4.6319 4.6235 IR Inten -- 62.3802 54.5179 38.1739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 0.00 0.00 0.01 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 -0.01 0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 6 6 0.00 -0.01 -0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 7 6 0.01 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.04 12 6 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.01 13 1 0.01 0.03 0.02 0.01 0.03 0.01 -0.02 -0.05 -0.02 14 1 0.00 0.00 0.01 0.02 0.00 0.03 -0.15 0.01 -0.27 15 1 -0.03 -0.03 0.04 0.03 0.03 -0.04 0.17 0.16 -0.22 16 1 0.04 0.18 0.06 0.08 0.35 0.12 0.02 0.09 0.03 17 1 0.01 0.01 -0.02 0.02 0.04 -0.05 0.01 0.01 -0.02 18 1 0.01 0.00 -0.01 0.02 -0.01 -0.03 0.12 -0.06 -0.18 19 1 -0.01 0.01 -0.01 -0.07 0.05 -0.04 0.37 -0.27 0.18 20 1 -0.04 -0.04 0.04 0.35 0.31 -0.30 -0.02 -0.02 0.02 21 1 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 22 1 -0.01 0.01 0.00 -0.03 0.02 0.01 0.31 -0.16 -0.06 23 1 -0.02 0.00 -0.03 0.01 0.00 0.02 0.14 -0.01 0.22 24 1 -0.01 -0.01 0.00 -0.14 0.02 -0.23 -0.03 0.00 -0.04 25 1 -0.03 0.03 0.02 -0.40 0.41 0.32 0.00 0.01 0.00 26 1 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.26 0.13 0.34 27 1 0.02 0.01 0.02 0.03 0.02 0.03 0.19 0.15 0.19 28 1 -0.01 0.02 0.02 -0.02 0.04 0.05 0.00 0.01 0.01 29 1 0.30 0.13 0.74 -0.03 -0.01 -0.07 0.00 0.00 0.00 30 1 -0.20 0.08 0.49 0.00 0.00 -0.01 -0.01 0.00 0.02 79 80 81 A A A Frequencies -- 2741.7029 2742.9303 2743.8472 Red. masses -- 1.0455 1.0462 1.0482 Frc consts -- 4.6302 4.6378 4.6497 IR Inten -- 24.7139 3.8130 34.4318 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 0.01 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 -0.02 0.00 0.00 -0.01 0.00 4 6 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.03 5 6 0.03 0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 10 6 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 11 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 1 0.01 0.04 0.02 0.08 0.23 0.12 0.04 0.11 0.05 14 1 0.18 -0.02 0.31 0.06 0.00 0.11 0.20 -0.02 0.35 15 1 -0.20 -0.19 0.26 0.15 0.14 -0.19 0.13 0.12 -0.17 16 1 -0.01 -0.06 -0.02 0.05 0.22 0.08 0.06 0.25 0.09 17 1 -0.05 -0.09 0.12 -0.17 -0.31 0.38 0.13 0.22 -0.28 18 1 0.09 -0.05 -0.13 -0.06 0.03 0.10 0.03 -0.02 -0.06 19 1 0.31 -0.22 0.15 0.00 0.00 0.00 0.03 -0.02 0.01 20 1 0.03 0.02 -0.03 -0.06 -0.05 0.05 -0.14 -0.12 0.12 21 1 0.00 0.00 0.00 -0.13 0.05 -0.18 -0.03 0.01 -0.05 22 1 -0.36 0.19 0.07 -0.10 0.05 0.02 -0.33 0.17 0.06 23 1 -0.17 0.01 -0.27 0.15 -0.01 0.23 0.15 -0.01 0.23 24 1 0.01 0.00 0.02 -0.09 0.01 -0.15 -0.12 0.02 -0.19 25 1 -0.05 0.05 0.04 0.05 -0.05 -0.04 0.14 -0.14 -0.11 26 1 -0.22 0.11 0.29 -0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.14 0.10 0.14 -0.11 -0.08 -0.11 0.07 0.05 0.07 28 1 0.04 -0.10 -0.13 0.13 -0.31 -0.40 -0.10 0.23 0.30 29 1 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.03 -0.01 -0.07 30 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.02 82 83 84 A A A Frequencies -- 2745.7432 2746.3241 2746.9119 Red. masses -- 1.0496 1.0539 1.0550 Frc consts -- 4.6621 4.6833 4.6903 IR Inten -- 15.0625 28.2348 36.0183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.01 0.00 -0.02 0.01 0.01 -0.03 0.01 4 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 6 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 0.00 0.04 0.01 -0.01 -0.01 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.01 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 13 1 0.14 0.42 0.21 0.08 0.24 0.12 0.10 0.31 0.16 14 1 0.01 0.00 0.02 -0.03 0.00 -0.06 -0.14 0.01 -0.26 15 1 0.06 0.06 -0.08 -0.03 -0.02 0.04 -0.15 -0.15 0.21 16 1 -0.09 -0.37 -0.13 -0.01 -0.05 -0.02 0.07 0.27 0.10 17 1 0.02 0.04 -0.05 0.06 0.10 -0.12 0.02 0.03 -0.04 18 1 0.13 -0.06 -0.19 -0.30 0.15 0.45 0.09 -0.05 -0.14 19 1 -0.07 0.05 -0.03 0.20 -0.14 0.09 -0.05 0.03 -0.02 20 1 0.11 0.10 -0.10 0.02 0.02 -0.02 -0.11 -0.10 0.10 21 1 -0.25 0.10 -0.34 -0.15 0.06 -0.20 -0.21 0.09 -0.29 22 1 -0.04 0.02 0.01 0.03 -0.02 0.00 0.17 -0.09 -0.03 23 1 0.10 -0.01 0.14 -0.03 0.00 -0.05 -0.22 0.01 -0.33 24 1 0.21 -0.03 0.33 0.02 0.00 0.04 -0.18 0.03 -0.29 25 1 -0.09 0.09 0.07 -0.05 0.05 0.04 0.11 -0.12 -0.09 26 1 0.06 -0.03 -0.08 -0.20 0.10 0.27 0.06 -0.03 -0.09 27 1 0.14 0.11 0.15 -0.30 -0.23 -0.31 0.10 0.07 0.10 28 1 -0.01 0.03 0.04 -0.06 0.14 0.18 -0.01 0.02 0.03 29 1 0.03 0.01 0.07 0.00 0.00 0.00 -0.04 -0.02 -0.11 30 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1029.850182555.574603021.15906 X 1.00000 0.00007 0.00000 Y -0.00007 0.99998 0.00580 Z 0.00000 -0.00580 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) 0.08410 0.03389 0.02867 Rotational constants (GHZ): 1.75243 0.70620 0.59737 Zero-point vibrational energy 671784.2 (Joules/Mol) 160.56029 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.54 123.25 159.83 264.78 320.64 (Kelvin) 345.32 381.06 534.46 569.06 606.81 657.42 680.23 702.58 794.77 897.36 1002.43 1126.14 1146.15 1200.06 1222.73 1270.51 1329.02 1332.80 1344.80 1355.57 1362.41 1385.86 1482.15 1492.26 1502.19 1556.01 1560.20 1575.62 1579.98 1597.01 1633.12 1643.48 1660.74 1677.99 1686.23 1700.95 1708.21 1716.76 1724.38 1739.40 1783.10 1795.96 1801.47 1826.70 1829.13 1835.78 1840.91 1847.59 1849.50 1851.41 1856.12 1861.77 1864.10 1871.03 1887.17 1900.97 1908.68 1920.89 1934.15 1998.56 2722.39 3827.84 3835.58 3836.72 3841.51 3852.93 3855.13 3863.99 3864.58 3910.59 3923.24 3939.25 3943.93 3944.69 3946.46 3947.78 3950.51 3951.34 3952.19 Zero-point correction= 0.255869 (Hartree/Particle) Thermal correction to Energy= 0.266503 Thermal correction to Enthalpy= 0.267447 Thermal correction to Gibbs Free Energy= 0.219503 Sum of electronic and zero-point Energies= 0.264239 Sum of electronic and thermal Energies= 0.274873 Sum of electronic and thermal Enthalpies= 0.275817 Sum of electronic and thermal Free Energies= 0.227873 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.233 43.791 100.907 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.454 Vibrational 165.456 37.830 29.295 Vibration 1 0.595 1.979 5.002 Vibration 2 0.601 1.959 3.757 Vibration 3 0.607 1.940 3.250 Vibration 4 0.631 1.862 2.287 Vibration 5 0.649 1.806 1.936 Vibration 6 0.657 1.779 1.803 Vibration 7 0.671 1.737 1.630 Vibration 8 0.743 1.531 1.074 Vibration 9 0.762 1.480 0.979 Vibration 10 0.784 1.423 0.886 Vibration 11 0.815 1.346 0.775 Vibration 12 0.830 1.310 0.730 Vibration 13 0.844 1.276 0.688 Vibration 14 0.908 1.134 0.539 Q Log10(Q) Ln(Q) Total Bot 0.108647-100 -100.963982 -232.478160 Total V=0 0.533808D+17 16.727385 38.516227 Vib (Bot) 0.132635-114 -114.877340 -264.514851 Vib (Bot) 1 0.453983D+01 0.657040 1.512890 Vib (Bot) 2 0.240193D+01 0.380561 0.876273 Vib (Bot) 3 0.184326D+01 0.265586 0.611535 Vib (Bot) 4 0.108986D+01 0.037370 0.086048 Vib (Bot) 5 0.886511D+00 -0.052316 -0.120461 Vib (Bot) 6 0.816975D+00 -0.087791 -0.202147 Vib (Bot) 7 0.731599D+00 -0.135727 -0.312523 Vib (Bot) 8 0.489615D+00 -0.310145 -0.714136 Vib (Bot) 9 0.452117D+00 -0.344749 -0.793814 Vib (Bot) 10 0.415774D+00 -0.381143 -0.877614 Vib (Bot) 11 0.373182D+00 -0.428080 -0.985690 Vib (Bot) 12 0.355932D+00 -0.448633 -1.033016 Vib (Bot) 13 0.340044D+00 -0.468465 -1.078680 Vib (Bot) 14 0.283445D+00 -0.547532 -1.260738 Vib (V=0) 0.651668D+03 2.814027 6.479535 Vib (V=0) 1 0.506728D+01 0.704775 1.622805 Vib (V=0) 2 0.295342D+01 0.470325 1.082964 Vib (V=0) 3 0.240987D+01 0.381994 0.879573 Vib (V=0) 4 0.169908D+01 0.230214 0.530087 Vib (V=0) 5 0.151779D+01 0.181212 0.417257 Vib (V=0) 6 0.145784D+01 0.163708 0.376952 Vib (V=0) 7 0.138614D+01 0.141806 0.326520 Vib (V=0) 8 0.119980D+01 0.079110 0.182156 Vib (V=0) 9 0.117410D+01 0.069705 0.160501 Vib (V=0) 10 0.115028D+01 0.060805 0.140008 Vib (V=0) 11 0.112391D+01 0.050732 0.116814 Vib (V=0) 12 0.111375D+01 0.046787 0.107732 Vib (V=0) 13 0.110467D+01 0.043234 0.099550 Vib (V=0) 14 0.107475D+01 0.031309 0.072091 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.100940D+07 6.004065 13.824869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033043 -0.000020380 0.000036542 2 6 -0.000039553 0.000030396 -0.000053430 3 6 0.000008162 -0.000012808 0.000020449 4 6 -0.000006089 -0.000005871 0.000004183 5 6 -0.000002385 -0.000002368 -0.000000244 6 6 0.000002611 0.000007018 0.000001583 7 6 -0.000018671 0.000029630 -0.000016238 8 6 0.000030800 -0.000012143 0.000021189 9 6 -0.000006010 -0.000000080 0.000002790 10 6 -0.000008935 0.000000470 -0.000005932 11 6 -0.000003251 -0.000007490 -0.000002156 12 6 0.000006511 -0.000011602 0.000003844 13 1 -0.000004747 0.000000092 -0.000001537 14 1 0.000003472 0.000002046 0.000000754 15 1 -0.000001505 -0.000001002 0.000001080 16 1 -0.000001783 0.000000048 -0.000001620 17 1 0.000000593 -0.000002763 -0.000001884 18 1 0.000001409 0.000001771 -0.000000200 19 1 0.000001814 0.000003929 -0.000004289 20 1 -0.000002297 0.000001163 0.000002473 21 1 -0.000000371 0.000001213 0.000001903 22 1 0.000003067 0.000003204 -0.000001347 23 1 -0.000000714 0.000000585 0.000000082 24 1 -0.000001219 0.000000097 -0.000003625 25 1 0.000001100 0.000000874 0.000000228 26 1 -0.000000065 -0.000000327 -0.000000291 27 1 0.000003531 0.000004181 0.000005659 28 1 0.000001037 -0.000002859 0.000002563 29 1 -0.000001745 -0.000001578 -0.000007551 30 1 0.000002189 -0.000005442 -0.000004978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053430 RMS 0.000011932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030326 RMS 0.000004013 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 --- 0.00041 0.00235 0.00252 0.00344 0.00498 Eigenvalues --- 0.00651 0.00819 0.01539 0.01603 0.02255 Eigenvalues --- 0.02278 0.02546 0.02785 0.03044 0.03057 Eigenvalues --- 0.03070 0.03099 0.03114 0.03136 0.03421 Eigenvalues --- 0.03442 0.03632 0.03790 0.03874 0.04255 Eigenvalues --- 0.04389 0.04442 0.05019 0.05197 0.05389 Eigenvalues --- 0.05984 0.06053 0.06426 0.06503 0.06605 Eigenvalues --- 0.06652 0.06734 0.07006 0.07128 0.07175 Eigenvalues --- 0.07251 0.07515 0.08552 0.09098 0.09452 Eigenvalues --- 0.09554 0.09952 0.11777 0.13462 0.15130 Eigenvalues --- 0.15806 0.16246 0.17336 0.21373 0.23871 Eigenvalues --- 0.24477 0.24612 0.24780 0.25250 0.25384 Eigenvalues --- 0.25394 0.25409 0.25447 0.25453 0.25466 Eigenvalues --- 0.25541 0.25901 0.26152 0.26434 0.26677 Eigenvalues --- 0.27358 0.27490 0.29314 0.31421 0.31649 Eigenvalues --- 0.34405 0.35065 0.35251 0.35335 0.38455 Eigenvalues --- 0.39358 0.44739 0.45439 0.62079 Angle between quadratic step and forces= 79.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039986 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90613 0.00003 0.00000 0.00020 0.00020 2.90633 R2 2.87934 -0.00001 0.00000 -0.00003 -0.00003 2.87931 R3 2.98550 0.00000 0.00000 -0.00002 -0.00002 2.98548 R4 2.08319 -0.00001 0.00000 -0.00004 -0.00004 2.08315 R5 2.78119 -0.00002 0.00000 -0.00007 -0.00007 2.78112 R6 2.53831 -0.00001 0.00000 -0.00002 -0.00002 2.53829 R7 2.92269 0.00000 0.00000 -0.00001 -0.00001 2.92268 R8 2.09115 0.00000 0.00000 0.00003 0.00003 2.09118 R9 2.09627 0.00000 0.00000 0.00002 0.00002 2.09629 R10 2.91021 0.00000 0.00000 -0.00001 -0.00001 2.91021 R11 2.09236 0.00000 0.00000 -0.00002 -0.00002 2.09235 R12 2.08774 0.00000 0.00000 0.00002 0.00002 2.08777 R13 2.91404 -0.00001 0.00000 -0.00002 -0.00002 2.91403 R14 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 R15 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 R16 2.08611 0.00000 0.00000 -0.00001 -0.00001 2.08609 R17 2.09354 0.00000 0.00000 0.00002 0.00002 2.09355 R18 2.90707 -0.00001 0.00000 -0.00011 -0.00011 2.90696 R19 2.88317 0.00001 0.00000 0.00005 0.00005 2.88322 R20 2.08595 -0.00001 0.00000 -0.00002 -0.00002 2.08593 R21 2.78186 0.00001 0.00000 0.00003 0.00003 2.78189 R22 2.92105 -0.00001 0.00000 -0.00002 -0.00002 2.92103 R23 2.09410 0.00000 0.00000 -0.00002 -0.00002 2.09408 R24 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 R25 2.90883 0.00000 0.00000 0.00001 0.00001 2.90884 R26 2.09076 0.00000 0.00000 0.00001 0.00001 2.09076 R27 2.08681 -0.00001 0.00000 -0.00004 -0.00004 2.08678 R28 2.91696 0.00001 0.00000 0.00003 0.00003 2.91699 R29 2.08821 -0.00001 0.00000 -0.00003 -0.00003 2.08818 R30 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 R31 2.09158 0.00000 0.00000 -0.00002 -0.00002 2.09156 R32 2.08992 0.00000 0.00000 -0.00001 -0.00001 2.08991 A1 1.91838 0.00000 0.00000 -0.00006 -0.00006 1.91833 A2 1.49460 -0.00001 0.00000 -0.00004 -0.00004 1.49457 A3 2.00049 0.00000 0.00000 -0.00005 -0.00005 2.00043 A4 2.11822 0.00000 0.00000 0.00001 0.00001 2.11823 A5 1.93709 0.00000 0.00000 0.00004 0.00004 1.93713 A6 1.95676 0.00000 0.00000 0.00006 0.00006 1.95682 A7 2.14012 -0.00001 0.00000 -0.00012 -0.00012 2.14001 A8 1.64720 -0.00001 0.00000 -0.00008 -0.00008 1.64712 A9 2.47697 0.00002 0.00000 0.00021 0.00021 2.47718 A10 1.88378 0.00000 0.00000 0.00008 0.00008 1.88386 A11 1.95316 0.00000 0.00000 -0.00002 -0.00002 1.95314 A12 1.92502 0.00000 0.00000 -0.00004 -0.00004 1.92498 A13 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92481 A14 1.92217 0.00000 0.00000 -0.00001 -0.00001 1.92216 A15 1.85529 0.00000 0.00000 -0.00001 -0.00001 1.85528 A16 1.96961 0.00000 0.00000 0.00004 0.00004 1.96964 A17 1.90075 0.00000 0.00000 0.00003 0.00003 1.90078 A18 1.91123 0.00000 0.00000 -0.00003 -0.00003 1.91120 A19 1.90691 0.00000 0.00000 0.00000 0.00000 1.90691 A20 1.91407 0.00000 0.00000 -0.00003 -0.00003 1.91404 A21 1.85787 0.00000 0.00000 0.00000 0.00000 1.85787 A22 1.96794 0.00000 0.00000 -0.00001 -0.00001 1.96793 A23 1.90875 0.00000 0.00000 0.00000 0.00000 1.90875 A24 1.90993 0.00000 0.00000 0.00000 0.00000 1.90993 A25 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91059 A26 1.90891 0.00000 0.00000 0.00001 0.00001 1.90892 A27 1.85424 0.00000 0.00000 0.00001 0.00001 1.85425 A28 1.90206 0.00000 0.00000 -0.00002 -0.00002 1.90204 A29 1.93596 0.00000 0.00000 0.00002 0.00002 1.93598 A30 1.92610 0.00000 0.00000 -0.00001 -0.00001 1.92609 A31 1.92620 0.00000 0.00000 0.00003 0.00003 1.92622 A32 1.91738 0.00000 0.00000 -0.00004 -0.00004 1.91735 A33 1.85597 0.00000 0.00000 0.00001 0.00001 1.85599 A34 1.49297 0.00000 0.00000 0.00004 0.00004 1.49301 A35 2.12024 0.00000 0.00000 -0.00001 -0.00001 2.12024 A36 1.94508 0.00000 0.00000 0.00000 0.00000 1.94507 A37 1.96008 0.00000 0.00000 0.00004 0.00004 1.96012 A38 1.98260 0.00000 0.00000 0.00002 0.00002 1.98262 A39 1.92758 0.00000 0.00000 -0.00006 -0.00006 1.92752 A40 1.64838 0.00001 0.00000 0.00008 0.00008 1.64846 A41 2.46534 -0.00001 0.00000 -0.00001 -0.00001 2.46533 A42 2.15372 0.00000 0.00000 -0.00005 -0.00005 2.15367 A43 1.89059 0.00001 0.00000 -0.00002 -0.00002 1.89057 A44 1.94151 0.00000 0.00000 0.00004 0.00004 1.94155 A45 1.92881 0.00000 0.00000 -0.00003 -0.00003 1.92879 A46 1.92528 0.00000 0.00000 0.00003 0.00003 1.92530 A47 1.92782 0.00000 0.00000 -0.00003 -0.00003 1.92779 A48 1.85015 0.00000 0.00000 0.00002 0.00002 1.85017 A49 1.94984 0.00000 0.00000 -0.00008 -0.00008 1.94977 A50 1.91048 0.00000 0.00000 -0.00001 -0.00001 1.91047 A51 1.91564 0.00000 0.00000 0.00004 0.00004 1.91567 A52 1.90975 0.00000 0.00000 0.00000 0.00000 1.90975 A53 1.91796 0.00000 0.00000 0.00006 0.00006 1.91802 A54 1.85788 0.00000 0.00000 -0.00001 -0.00001 1.85787 A55 1.97658 0.00000 0.00000 -0.00003 -0.00003 1.97654 A56 1.91376 0.00000 0.00000 0.00002 0.00002 1.91378 A57 1.90109 0.00000 0.00000 0.00000 0.00000 1.90109 A58 1.90932 0.00000 0.00000 0.00003 0.00003 1.90936 A59 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A60 1.85548 0.00000 0.00000 -0.00002 -0.00002 1.85546 A61 1.95314 0.00000 0.00000 -0.00003 -0.00003 1.95311 A62 1.93097 0.00000 0.00000 0.00001 0.00001 1.93098 A63 1.91071 0.00000 0.00000 -0.00001 -0.00001 1.91070 A64 1.90623 0.00000 0.00000 0.00002 0.00002 1.90625 A65 1.91318 0.00000 0.00000 0.00002 0.00002 1.91320 A66 1.84656 0.00000 0.00000 0.00000 0.00000 1.84655 D1 -0.85398 0.00000 0.00000 -0.00017 -0.00017 -0.85416 D2 2.12185 0.00000 0.00000 -0.00006 -0.00006 2.12178 D3 -2.98049 0.00000 0.00000 -0.00017 -0.00017 -2.98066 D4 -0.00466 0.00000 0.00000 -0.00006 -0.00006 -0.00472 D5 1.34176 0.00000 0.00000 -0.00021 -0.00021 1.34155 D6 -1.96560 0.00000 0.00000 -0.00010 -0.00010 -1.96570 D7 0.87695 0.00000 0.00000 0.00022 0.00022 0.87717 D8 3.00097 0.00000 0.00000 0.00026 0.00026 3.00123 D9 -1.22992 0.00000 0.00000 0.00028 0.00028 -1.22964 D10 2.57411 0.00000 0.00000 0.00015 0.00015 2.57426 D11 -1.58505 0.00000 0.00000 0.00018 0.00018 -1.58487 D12 0.46724 0.00000 0.00000 0.00021 0.00021 0.46745 D13 -1.35440 0.00000 0.00000 0.00031 0.00031 -1.35409 D14 0.76963 0.00000 0.00000 0.00034 0.00034 0.76997 D15 2.82192 0.00000 0.00000 0.00037 0.00037 2.82229 D16 0.00407 0.00000 0.00000 0.00005 0.00005 0.00412 D17 1.98489 0.00000 0.00000 0.00012 0.00012 1.98501 D18 -1.97901 0.00000 0.00000 0.00001 0.00001 -1.97900 D19 -1.92809 0.00000 0.00000 0.00014 0.00014 -1.92796 D20 0.05273 0.00000 0.00000 0.00020 0.00020 0.05293 D21 2.37201 0.00000 0.00000 0.00010 0.00010 2.37210 D22 2.00827 0.00000 0.00000 -0.00002 -0.00002 2.00825 D23 -2.29410 0.00000 0.00000 0.00005 0.00005 -2.29405 D24 0.02518 0.00000 0.00000 -0.00006 -0.00006 0.02512 D25 0.79399 0.00000 0.00000 0.00001 0.00001 0.79400 D26 2.91502 0.00000 0.00000 0.00003 0.00003 2.91505 D27 -1.30664 0.00000 0.00000 -0.00002 -0.00002 -1.30665 D28 -2.07758 0.00000 0.00000 -0.00010 -0.00010 -2.07768 D29 0.04345 0.00000 0.00000 -0.00007 -0.00007 0.04338 D30 2.10498 0.00000 0.00000 -0.00012 -0.00012 2.10485 D31 0.00479 0.00000 0.00000 0.00006 0.00006 0.00485 D32 -2.93178 0.00000 0.00000 -0.00006 -0.00006 -2.93184 D33 2.91910 0.00000 0.00000 0.00013 0.00013 2.91923 D34 -0.01747 0.00000 0.00000 0.00001 0.00001 -0.01746 D35 -0.82212 0.00000 0.00000 0.00010 0.00010 -0.82202 D36 1.29862 0.00000 0.00000 0.00014 0.00014 1.29876 D37 -2.95948 0.00000 0.00000 0.00014 0.00014 -2.95934 D38 -2.96063 0.00000 0.00000 0.00008 0.00008 -2.96055 D39 -0.83989 0.00000 0.00000 0.00012 0.00012 -0.83977 D40 1.18520 0.00000 0.00000 0.00012 0.00012 1.18532 D41 1.28030 0.00000 0.00000 0.00010 0.00010 1.28040 D42 -2.88215 0.00000 0.00000 0.00014 0.00014 -2.88201 D43 -0.85706 0.00000 0.00000 0.00014 0.00014 -0.85692 D44 1.00718 0.00000 0.00000 -0.00013 -0.00013 1.00705 D45 3.13718 0.00000 0.00000 -0.00015 -0.00015 3.13703 D46 -1.12150 0.00000 0.00000 -0.00013 -0.00013 -1.12163 D47 -1.11007 0.00000 0.00000 -0.00019 -0.00019 -1.11025 D48 1.01993 0.00000 0.00000 -0.00020 -0.00020 1.01973 D49 3.04444 0.00000 0.00000 -0.00019 -0.00019 3.04425 D50 -3.14024 0.00000 0.00000 -0.00017 -0.00017 -3.14041 D51 -1.01024 0.00000 0.00000 -0.00019 -0.00019 -1.01043 D52 1.01427 0.00000 0.00000 -0.00017 -0.00017 1.01410 D53 -1.01919 0.00000 0.00000 -0.00008 -0.00008 -1.01927 D54 3.13406 0.00000 0.00000 -0.00011 -0.00011 3.13394 D55 1.09302 0.00000 0.00000 -0.00012 -0.00012 1.09290 D56 3.13504 0.00000 0.00000 -0.00007 -0.00007 3.13497 D57 1.00510 0.00000 0.00000 -0.00010 -0.00010 1.00500 D58 -1.03594 0.00000 0.00000 -0.00011 -0.00011 -1.03605 D59 1.11006 0.00000 0.00000 -0.00008 -0.00008 1.10998 D60 -1.01988 0.00000 0.00000 -0.00011 -0.00011 -1.01999 D61 -3.06092 0.00000 0.00000 -0.00012 -0.00012 -3.06104 D62 -0.00466 0.00000 0.00000 -0.00006 -0.00006 -0.00472 D63 2.98370 0.00000 0.00000 0.00004 0.00004 2.98374 D64 -2.13899 0.00000 0.00000 -0.00007 -0.00007 -2.13906 D65 0.84938 0.00000 0.00000 0.00002 0.00002 0.84940 D66 1.94095 0.00000 0.00000 -0.00004 -0.00004 1.94092 D67 -1.35387 0.00000 0.00000 0.00005 0.00005 -1.35381 D68 -2.01372 0.00000 0.00000 -0.00055 -0.00055 -2.01427 D69 0.11635 0.00000 0.00000 -0.00054 -0.00054 0.11581 D70 2.14473 0.00000 0.00000 -0.00055 -0.00055 2.14419 D71 -0.28966 0.00000 0.00000 -0.00048 -0.00048 -0.29014 D72 1.84041 0.00000 0.00000 -0.00047 -0.00047 1.83993 D73 -2.41439 0.00000 0.00000 -0.00048 -0.00048 -2.41487 D74 1.94303 0.00000 0.00000 -0.00047 -0.00047 1.94256 D75 -2.21009 0.00000 0.00000 -0.00046 -0.00046 -2.21055 D76 -0.18171 0.00000 0.00000 -0.00046 -0.00046 -0.18217 D77 2.55074 0.00000 0.00000 0.00067 0.00067 2.55141 D78 -1.61362 0.00000 0.00000 0.00071 0.00071 -1.61291 D79 0.43662 0.00000 0.00000 0.00074 0.00074 0.43736 D80 -0.34526 0.00000 0.00000 0.00052 0.00052 -0.34475 D81 1.77357 0.00000 0.00000 0.00056 0.00056 1.77413 D82 -2.45938 0.00000 0.00000 0.00058 0.00058 -2.45879 D83 -0.61565 0.00000 0.00000 -0.00057 -0.00057 -0.61622 D84 1.50241 0.00000 0.00000 -0.00062 -0.00062 1.50178 D85 -2.74765 0.00000 0.00000 -0.00062 -0.00062 -2.74827 D86 -2.74446 0.00000 0.00000 -0.00062 -0.00062 -2.74508 D87 -0.62640 0.00000 0.00000 -0.00067 -0.00067 -0.62708 D88 1.40672 0.00000 0.00000 -0.00067 -0.00067 1.40606 D89 1.49908 0.00000 0.00000 -0.00063 -0.00063 1.49844 D90 -2.66605 0.00000 0.00000 -0.00069 -0.00069 -2.66674 D91 -0.63293 0.00000 0.00000 -0.00068 -0.00068 -0.63361 D92 1.14241 0.00000 0.00000 0.00015 0.00015 1.14256 D93 -3.00285 0.00000 0.00000 0.00019 0.00019 -3.00267 D94 -0.97903 0.00000 0.00000 0.00017 0.00017 -0.97886 D95 -0.97607 0.00000 0.00000 0.00021 0.00021 -0.97586 D96 1.16185 0.00000 0.00000 0.00025 0.00025 1.16210 D97 -3.09752 0.00000 0.00000 0.00024 0.00024 -3.09728 D98 -3.01011 0.00000 0.00000 0.00018 0.00018 -3.00992 D99 -0.87219 0.00000 0.00000 0.00022 0.00022 -0.87197 D100 1.15163 0.00000 0.00000 0.00021 0.00021 1.15184 D101 -0.61010 0.00000 0.00000 0.00039 0.00039 -0.60970 D102 -2.75427 0.00000 0.00000 0.00039 0.00039 -2.75388 D103 1.51322 0.00000 0.00000 0.00037 0.00037 1.51359 D104 -2.75048 0.00000 0.00000 0.00036 0.00036 -2.75012 D105 1.38853 0.00000 0.00000 0.00036 0.00036 1.38889 D106 -0.62717 0.00000 0.00000 0.00034 0.00034 -0.62683 D107 1.50991 0.00000 0.00000 0.00037 0.00037 1.51028 D108 -0.63426 0.00000 0.00000 0.00036 0.00036 -0.63390 D109 -2.64996 0.00000 0.00000 0.00035 0.00035 -2.64961 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001903 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.832270D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C12H18|TYY15|22-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.8453387481,1.4500499827,0.2336392355|C,-0.010 5778034,2.0848494431,-0.8751636848|C,0.5773933648,2.7278039706,-2.0613 002928|C,1.6909664341,1.8009699303,-2.6025599933|C,2.635838805,1.29302 62093,-1.4976320796|C,1.8931920981,0.530802473,-0.3816592817|C,-0.5182 83891,0.8830031579,0.7948309605|C,-1.1693750629,1.5977349958,-0.401735 8379|C,-2.5810399998,1.4219824581,-0.7803916836|C,-3.0937549774,0.1079 002767,-0.1482020307|C,-1.9988822542,-0.9735736273,-0.1155261622|C,-0. 8142663681,-0.6136774346,0.8063360999|H,-0.1793886836,2.9170570896,-2. 8461571741|H,1.2223300271,0.934972946,-3.1089097169|H,3.4033132984,0.6 351379316,-1.9454515581|H,2.6067757214,0.1786588056,0.3834759649|H,-3. 1973161242,2.2781559616,-0.4410240659|H,-3.4451106651,0.3069125743,0.8 818583151|H,-2.4362804502,-1.9355301969,0.2076097764|H,0.0778386356,-1 .1901399208,0.4950724547|H,1.001180204,3.7170688894,-1.7924064787|H,2. 274028224,2.3361173432,-3.3734087346|H,3.1812069566,2.1495383903,-1.05 70318006|H,1.4127524501,-0.3754126366,-0.8003312522|H,-1.0365156519,-0 .937660624,1.8401317593|H,-1.6211268282,-1.133602195,-1.1445503626|H,- 3.9691875322,-0.2606284207,-0.7114680705|H,-2.6860334807,1.3880049732, -1.8835656813|H,1.31041522,2.1719483175,0.9248710268|H,-0.7719005045,1 .3336603562,1.7700432591||Version=EM64W-G09RevD.01|State=1-A|HF=0.0083 703|RMSD=4.590e-010|RMSF=1.193e-005|ZeroPoint=0.2558691|Thermal=0.2665 028|Dipole=0.0126773,-0.171087,-0.1549237|DipoleDeriv=-0.0231194,-0.05 31977,-0.0458233,-0.0707084,-0.0882232,0.0059562,-0.00057,0.0004854,-0 .1390648,0.0221457,0.035401,-0.0370201,-0.0839415,-0.0936269,-0.043964 5,-0.0984354,-0.141318,0.117798,-0.3044863,0.0024649,-0.09753,0.016594 5,-0.3080333,0.0428506,-0.0904715,0.0717135,-0.2767071,-0.1392839,-0.1 180205,0.0514441,-0.1441255,-0.2052521,0.0325386,0.1213236,0.0458321,- 0.3083943,-0.3301283,0.0216061,0.0500859,0.056604,-0.2181914,-0.111354 8,0.0493096,-0.0902539,-0.1254363,-0.2613498,-0.0127002,-0.0780917,0.0 219138,-0.2754891,0.0081322,-0.1368432,0.0153497,-0.2377658,-0.1108501 ,0.0039723,0.0069527,0.0436726,0.0163588,-0.0487518,-0.0400407,-0.0477 104,-0.1483737,0.1663815,0.0169933,0.0623774,0.1148031,-0.0268077,-0.0 654692,0.1535721,-0.0092707,-0.0281388,-0.3182318,0.082334,-0.0224829, 0.1207811,-0.2757933,0.0132924,-0.0802213,0.0302474,-0.3157081,-0.3347 675,-0.0540897,-0.0129976,-0.0432883,-0.0679258,-0.0598297,-0.048608,- 0.0768168,-0.2384362,-0.1134426,-0.0672571,0.0806929,-0.1095153,-0.313 1519,0.031454,0.0853052,0.011275,-0.2304699,-0.2605807,0.0975956,0.018 7631,0.0435231,-0.2479663,0.0540345,0.0560946,0.0557598,-0.2818718,0.1 14563,-0.0097178,0.0404422,0.0223921,0.1361713,-0.0166483,0.0139784,-0 .0197299,0.1355558,0.0882097,0.0262525,0.0016942,0.0151795,0.1143044,0 .0260297,-0.029315,-0.0021419,0.1422777,0.133001,-0.0036651,-0.0112819 ,-0.0189007,0.1163284,0.0281617,-0.012757,0.0263062,0.0904717,0.116163 7,-0.0047424,0.0363366,-0.0071184,0.1137839,-0.0005227,0.0497665,-0.00 24239,0.1090256,0.1402062,-0.0418761,0.00202,-0.0684719,0.139597,0.021 9205,0.006813,0.0239843,0.1291775,0.1475522,0.0136713,-0.010647,0.0080 431,0.0814154,0.0107335,-0.0330382,0.0097064,0.1391588,0.0889943,0.019 7927,-0.0246451,0.0255617,0.1307504,-0.0062825,-0.0193454,-0.0071268,0 .111956,0.1221505,-0.0224699,-0.0099195,-0.0158139,0.124078,-0.0186035 ,-0.0265823,-0.0096647,0.1163929,0.1114434,0.0136279,0.0171194,0.02939 92,0.1876734,-0.0191087,0.0223038,0.0080987,0.1161781,0.0930094,0.0293 249,-0.0153603,0.0419846,0.1144805,-0.0149695,-0.0237845,-0.0067495,0. 1261175,0.1552968,0.0117361,-0.0106373,0.017817,0.1191457,0.023645,0.0 036835,0.0229624,0.0892876,0.1198234,0.0146366,0.0171626,-0.0197302,0. 1340009,0.0027241,0.0129724,0.0106092,0.1031728,0.0993308,-0.022007,-0 .0111312,-0.0153216,0.100544,-0.0199792,-0.0218182,-0.031686,0.144807, 0.0893827,0.0109275,-0.0186006,0.0351441,0.1336912,-0.0070315,-0.00904 3,0.0251882,0.1275976,0.1389239,0.016502,0.0042162,0.0126355,0.0822637 ,0.0242311,0.023376,0.0214829,0.1168768,0.1126758,-0.0125572,-0.000082 9,-0.0447709,0.1094537,0.0087095,0.0426105,0.0053369,0.1550739,0.07446 66,0.0184077,0.0305877,0.0428094,0.0999937,0.0450345,0.0472489,0.03934 46,0.1053753,0.0624526,-0.0129515,-0.0136371,-0.0271708,0.0663613,0.05 3092,-0.0174367,0.0211801,0.1540782|Polar=105.7488246,11.5346036,74.12 75898,-10.6162012,-11.0365001,76.6190364|HyperPolar=30.914068,14.02448 ,2.8480776,11.9915148,24.7297214,8.1723386,1.7377483,-25.9877525,-6.23 37655,22.168113|PG=C01 [X(C12H18)]|NImag=0||0.54294054,-0.03802792,0.3 9641993,0.02422096,0.05478776,0.42050396,-0.07758892,0.02945289,-0.055 75790,0.70418315,0.04623130,-0.07340865,0.04227515,0.18850720,0.338529 23,-0.07541755,0.03660674,-0.12782425,-0.20955888,-0.26627818,0.565133 68,0.00442571,0.00435966,-0.00732114,-0.08972175,-0.03707266,0.0662842 4,0.43475960,0.00016252,-0.00410704,0.01506793,-0.04138288,-0.10126433 ,0.08088858,0.00429552,0.44604259,0.00014633,0.01649744,-0.02354653,0. 07282252,0.08017719,-0.20408415,-0.02517463,-0.05193453,0.49266564,0.0 0051225,-0.00006454,0.00061541,-0.02170378,0.00334200,0.02557796,-0.11 722845,0.05621669,0.02806421,0.44688130,0.00012512,0.00053187,0.000420 42,0.00086278,0.00896665,-0.00424300,0.05137710,-0.10218318,-0.0253089 4,-0.01299836,0.42841236,0.00070591,0.00041675,-0.00321160,0.02770367, -0.00842055,-0.02030808,0.03225463,-0.03060007,-0.07314938,0.00001556, -0.00491751,0.45097485,-0.02039373,-0.00179473,0.02397745,-0.00543455, 0.00130917,0.00117797,-0.02351277,0.01717953,-0.01196936,-0.10805426,0 .02457016,-0.05964095,0.45154636,0.00382036,0.00835463,-0.00614823,0.0 0149491,0.00089626,-0.00008172,0.01917503,-0.00913976,0.00972144,0.024 28343,-0.07021214,0.02854549,-0.00352145,0.43023782,0.02251488,-0.0005 9865,-0.01787344,0.00094147,0.00009108,0.00093884,-0.00305792,0.002949 68,0.00672559,-0.05815204,0.02859010,-0.12630863,-0.00180362,-0.013351 52,0.45240213,-0.12296641,0.06320006,0.04585577,-0.02273790,0.02054848 ,-0.00530618,0.00027755,0.00083831,-0.00019142,0.00867028,0.00538527,- 0.00758369,-0.08812291,-0.03155043,0.04310333,0.45246521,0.06357021,-0 .11879028,-0.04230694,0.02200710,-0.01400517,0.00237645,0.00079711,-0. 00105860,0.00113915,-0.00027353,-0.00687123,0.01700036,-0.03456967,-0. 09038871,0.04769708,-0.01962790,0.45923745,0.03770492,-0.03547736,-0.0 7891979,-0.00848780,0.00985874,0.00701175,-0.00036447,0.00105340,-0.00 061913,0.00215662,0.01854112,-0.02807548,0.04534718,0.04539225,-0.1217 6456,-0.00879944,-0.00558998,0.43458744,-0.12107994,-0.02557743,0.0273 3471,0.00505354,-0.01570318,0.02062806,-0.00036852,-0.00102990,0.00114 013,0.00010100,0.00000377,-0.00002994,-0.00118198,0.00121599,0.0002914 1,-0.02024273,-0.00082969,0.01233822,0.35814782,-0.03983844,-0.0687584 9,0.00015973,-0.02050276,-0.02488808,0.05600806,-0.00054428,0.00478463 ,0.00371730,-0.00045681,-0.00037608,0.00063680,0.00134327,-0.00105496, -0.00080748,0.00908924,0.00688264,-0.00474253,0.04667942,0.50271986,0. 04811913,0.00316943,-0.05593610,0.02686012,0.05615345,-0.06178129,-0.0 0004334,0.00503074,0.00081245,-0.00016536,-0.00030714,0.00059834,0.001 19801,-0.00063039,-0.00044594,0.01038925,0.00205964,-0.00462847,-0.030 84879,-0.04303587,0.49300378,-0.09962951,0.00994717,-0.03694955,-0.443 04531,-0.18254894,0.18786042,-0.01302989,-0.00986988,0.01103882,0.0003 7285,-0.00039601,0.00016616,0.00010391,-0.00004172,0.00001824,-0.00233 395,0.00077557,-0.00121666,-0.06174911,0.04285699,-0.06643297,0.951756 21,0.00504153,0.01482119,0.00334143,-0.16203483,-0.11354595,0.06544810 ,-0.01469432,-0.00495493,0.00967825,0.00056879,-0.00075160,-0.00011420 ,-0.00000575,0.00001043,-0.00003871,0.00081477,-0.00077895,0.00036294, 0.02789504,-0.07777583,0.04612546,0.17889353,0.28629245,-0.03110924,0. 00387750,0.00306829,0.15260880,0.05941162,-0.10505117,0.02180700,0.010 97996,-0.01144103,0.00035627,0.00084367,-0.00125427,0.00017799,-0.0001 2286,-0.00007323,-0.00013106,0.00073904,-0.00061324,-0.04420284,0.0468 2566,-0.13885755,-0.01573819,-0.14024713,0.36867470,-0.00211405,-0.002 06808,-0.00107738,-0.03484922,-0.00637862,-0.00299145,0.00043803,-0.00 009749,-0.00052222,-0.00008904,0.00001129,0.00000815,-0.00011975,0.000 05561,0.00002768,-0.00002067,-0.00003145,0.00000702,-0.01735439,0.0035 1788,-0.01336251,-0.26222660,-0.02456973,-0.05450545,0.51978576,-0.000 63929,0.00483438,0.00366254,-0.01104921,0.00214044,-0.00264636,-0.0005 4102,0.00113938,0.00004438,-0.00007961,-0.00004798,0.00021240,0.000064 97,0.00000805,-0.00002217,-0.00072664,0.00045094,-0.00071484,0.0073779 5,0.00335275,0.00529499,-0.02352124,-0.06019991,-0.00667351,0.00701050 ,0.42618674,-0.00119378,0.00279536,0.00268987,0.00661936,-0.00011362,0 .00357973,0.00065459,0.00033448,0.00025428,-0.00001780,-0.00001125,0.0 0019289,-0.00002334,0.00005856,0.00001135,-0.00070817,0.00006582,-0.00 018464,-0.02075004,0.00452886,-0.00775589,-0.05861919,-0.00791873,-0.0 7282428,0.03056263,-0.01991918,0.42666866,-0.00018853,0.00053449,0.000 24534,-0.00162889,-0.00028311,-0.00086719,-0.00014352,0.00019731,0.000 10573,-0.00006786,-0.00008685,0.00020298,-0.00009959,0.00003381,0.0000 3507,-0.00016364,0.00003686,-0.00011082,-0.00402063,-0.00144516,-0.001 58751,-0.02589772,-0.03001676,0.00781847,-0.06961085,-0.03903994,0.019 03194,0.45655698,-0.00004342,0.00013223,0.00004480,0.00016411,-0.00042 445,0.00001048,-0.00003172,0.00009874,0.00006346,-0.00000850,-0.000012 63,0.00004388,-0.00002308,0.00001192,0.00002009,-0.00000568,-0.0000122 7,0.00000083,-0.00111657,0.00033430,-0.00023261,-0.02381320,-0.0125332 8,0.00165786,-0.03291746,-0.14516847,0.04538117,-0.00055708,0.45091968 ,-0.00010727,0.00010615,0.00010483,-0.00094157,0.00004407,-0.00009686, 0.00006062,0.00011943,0.00007655,-0.00000891,0.00000615,0.00010247,-0. 00003623,0.00004477,0.00003762,-0.00002157,0.00002526,0.00003334,-0.00 170857,-0.00057240,0.00039459,0.00422909,-0.00024754,0.00566494,0.0167 8128,0.04425253,-0.08110346,-0.00074268,-0.00513050,0.42444265,-0.0002 5490,-0.00036075,-0.00014700,0.00000386,-0.00020947,0.00001339,-0.0000 3910,-0.00006346,-0.00004437,-0.00004030,-0.00004177,0.00003772,-0.000 02769,-0.00000297,0.00000033,-0.00000539,-0.00002957,-0.00012018,-0.00 990149,-0.01689073,-0.00718639,0.00044108,-0.00245265,0.00024892,0.006 23897,0.00461829,-0.00237097,-0.12476344,0.06546120,0.00024102,0.45173 061,-0.00005845,-0.00176908,-0.00050620,0.00014342,-0.00020262,-0.0002 0997,-0.00005881,-0.00011239,0.00002037,-0.00003475,-0.00004521,0.0001 2333,-0.00011991,0.00008990,0.00005214,0.00004876,0.00021682,-0.000127 76,-0.02372489,-0.01718533,-0.01563430,-0.00321058,-0.00691624,0.00111 417,0.01434143,-0.03446844,0.00800468,0.06771551,-0.12231005,-0.001045 49,-0.00665091,0.45380842,0.00015345,0.00030564,-0.00019417,-0.0000838 8,0.00006888,-0.00003323,0.00003410,0.00004398,0.00002013,0.00004866,0 .00006086,-0.00000733,0.00001487,0.00004501,0.00003364,0.00008966,0.00 004991,0.00009854,-0.00612964,-0.00994438,0.00052780,0.00032186,0.0007 8115,0.00127536,-0.00615376,0.01144986,0.00146697,0.00068298,-0.000322 45,-0.05818339,0.01239168,0.00005272,0.42805667,-0.00579444,-0.0214493 2,0.00094889,-0.00044777,0.00011379,-0.00047939,0.00041439,-0.00029831 ,0.00024221,0.00002028,0.00001648,-0.00011124,-0.00000557,-0.00028236, -0.00019345,-0.00136687,-0.00107033,0.00100010,-0.06408720,-0.02293784 ,0.00003675,0.00385228,0.00948977,0.00053781,-0.00026958,0.00023217,-0 .00110315,-0.02938419,0.00593156,-0.01561763,-0.12920206,-0.02381388,- 0.05887481,0.43186235,-0.01017799,-0.01306101,0.00489609,-0.00002034,- 0.00157118,0.00110293,-0.00011730,0.00054355,0.00040204,-0.00003314,-0 .00009507,0.00020075,0.00010892,0.00007282,-0.00000760,-0.00059429,0.0 0005717,-0.00020136,-0.02605455,-0.20121579,-0.00469539,0.00268204,-0. 02809244,0.01591292,0.00046565,-0.00046392,0.00050092,0.01419959,0.004 31906,0.00934411,-0.02071790,-0.06364397,-0.01697492,0.00370008,0.4715 3562,0.00230583,0.00626086,0.00126518,0.00045140,0.00138424,-0.0013262 8,0.00021214,-0.00079163,-0.00069157,0.00012446,0.00015707,-0.00020723 ,0.00011095,0.00010325,0.00009914,0.00125529,0.00072043,-0.00005419,0. 00153257,0.00311902,-0.05479760,-0.00134702,0.02133547,-0.00291469,-0. 00068114,0.00067887,-0.00064041,-0.01033399,0.00395308,-0.00058138,-0. 05941001,-0.01862792,-0.10604603,0.01216690,-0.00068492,0.43463571,-0. 00032362,-0.00080533,0.00107050,0.00786371,0.00047961,0.00177844,-0.11 780722,0.02023021,-0.08574470,-0.02523710,0.01351782,-0.01018994,-0.00 148537,0.00134055,0.00085583,0.00003974,-0.00007302,0.00013136,-0.0001 1464,-0.00011177,-0.00001415,0.00047884,-0.00000377,0.00044037,0.00000 582,0.00014379,-0.00023328,-0.00004219,-0.00000999,-0.00007570,0.00000 734,-0.00001144,-0.00001071,-0.00004329,-0.00005185,0.00003964,0.14648 069,-0.00036020,-0.00031267,0.00097076,0.00515505,-0.00208896,0.017329 63,0.01827613,-0.03809006,0.01879753,0.01891316,-0.00581486,0.00756976 ,0.00143922,-0.00099545,-0.00071576,-0.00019428,0.00005067,-0.00010450 ,-0.00000613,-0.00021001,-0.00003106,0.00023938,0.00005892,0.00007476, 0.00011033,-0.00011763,-0.00011340,0.00003379,-0.00000914,-0.00002996, 0.00003706,0.00004722,-0.00004526,-0.00004310,0.00000621,-0.00002346,- 0.03063469,0.04784629,0.00068055,0.00090316,-0.00121915,-0.01149008,0. 01295685,-0.03338962,-0.08543769,0.02060001,-0.12416072,0.00058190,0.0 0096500,0.00574710,0.00102972,-0.00081640,-0.00026153,0.00005246,-0.00 002934,-0.00005168,-0.00002521,0.00024747,-0.00001819,0.00012257,0.000 06844,0.00022397,-0.00004126,-0.00006111,-0.00003481,-0.00006847,-0.00 002015,-0.00003751,-0.00001810,-0.00004704,-0.00000568,0.00008402,-0.0 0002127,0.00000534,0.10408833,-0.03063991,0.15815129,-0.00000808,-0.00 001075,0.00005462,0.00012247,0.00045346,0.00010331,0.00372096,0.016175 77,0.00884993,-0.06589532,-0.06096438,-0.03403500,-0.01382433,-0.00957 009,-0.01865046,0.00020424,-0.00004056,-0.00000507,-0.00002563,0.00002 299,-0.00004215,-0.00007127,0.00005288,0.00005950,0.00004834,-0.000059 91,-0.00008657,-0.00000968,-0.00001071,-0.00004390,0.00003140,0.000016 57,-0.00005536,0.00000450,-0.00000351,-0.00003345,0.00026920,0.0007842 3,0.00028173,0.08536335,-0.00004905,-0.00004806,0.00005795,0.00010146, -0.00012508,-0.00053798,0.00437983,-0.02442964,-0.01567257,-0.06032127 ,-0.14332024,-0.06278627,-0.00096546,0.00568604,-0.00173229,0.00011166 ,0.00000987,-0.00000540,-0.00003406,-0.00001786,-0.00002058,0.00006331 ,0.00002505,0.00008638,0.00000274,-0.00005401,-0.00001433,-0.00002042, -0.00000753,-0.00003714,0.00002481,-0.00003005,-0.00005333,0.00004441, -0.00003993,-0.00002254,0.00041464,-0.00049481,0.00002772,0.06644231,0 .17808901,0.00009397,-0.00001882,-0.00007532,0.00051893,-0.00053878,-0 .00092361,0.00189317,-0.01732020,-0.00613779,-0.03293217,-0.06157275,- 0.06992442,-0.02072679,-0.01223298,-0.01846113,0.00006621,-0.00008343, -0.00056675,-0.00003542,0.00004094,-0.00001430,0.00004496,0.00003919,0 .00004774,-0.00006878,0.00002445,-0.00005613,-0.00005926,-0.00001207,- 0.00002722,-0.00002885,-0.00006126,0.00001501,-0.00001753,-0.00003661, 0.00006026,-0.00015446,0.00016287,0.00052457,0.04626394,0.08162350,0.0 9177290,-0.00065250,-0.00079368,0.00118151,0.00007710,-0.00010265,-0.0 0013886,-0.00111699,0.00062899,-0.00143729,-0.02211417,0.01935432,-0.0 0340783,-0.11709630,0.07224285,0.04900868,-0.01651486,0.00387306,0.018 84065,-0.00011771,0.00013107,0.00006804,0.00000625,-0.00001998,-0.0000 1043,0.00002718,-0.00000613,0.00000563,0.00002686,0.00000319,-0.000000 89,0.00001833,0.00002242,-0.00002291,0.00004506,0.00001751,-0.00004876 ,-0.00023832,0.00019819,0.00010217,-0.00068876,0.00009847,-0.00028660, 0.15236145,-0.00080046,-0.00067096,0.00111849,-0.00004461,-0.00002190, 0.00003349,0.00064351,-0.00016897,0.00076915,0.01550215,-0.00851342,0. 00270777,0.07441577,-0.09855515,-0.04417699,-0.00567396,0.00673148,0.0 0450724,-0.00017668,0.00019166,0.00014890,0.00004223,-0.00001308,0.000 04079,-0.00001929,-0.00000418,-0.00002605,-0.00001735,-0.00000648,-0.0 0001649,0.00000006,-0.00003557,-0.00001356,-0.00000052,-0.00000857,0.0 0000230,0.00016812,-0.00010421,-0.00005721,-0.00006534,0.00049317,-0.0 0009879,-0.09322964,0.11797069,0.00128014,0.00112977,-0.00150757,0.000 01346,0.00007763,-0.00011946,-0.00168844,0.00090615,-0.00155037,-0.013 68285,0.01110800,0.00389745,0.05022431,-0.04398444,-0.06333601,0.02142 058,-0.00522034,-0.01690821,0.00022215,-0.00024822,-0.00017130,-0.0000 1347,0.00003248,-0.00001666,-0.00000115,-0.00000768,0.00001366,-0.0000 0900,-0.00000210,-0.00000479,0.00000002,-0.00000606,-0.00000300,-0.000 01759,-0.00002173,0.00000392,-0.00027388,0.00024735,0.00019940,-0.0004 7067,0.00030210,0.00020905,-0.06261087,0.04710037,0.08346706,-0.023274 85,0.01722693,-0.00889434,-0.00114570,0.00132409,0.00082309,-0.0000260 7,-0.00006407,-0.00000889,-0.00062487,-0.00088672,0.00136288,0.0069705 0,-0.00220161,0.00528341,-0.10961512,0.03642742,-0.08074952,-0.0001550 8,0.00006635,0.00000038,-0.00017334,0.00005908,-0.00013197,0.00004012, -0.00016793,-0.00003400,0.00002218,0.00001049,0.00000614,0.00001310,0. 00001213,-0.00001056,0.00017688,-0.00001601,-0.00005385,-0.00000816,0. 00000694,-0.00001834,-0.00006859,-0.00001986,-0.00008195,0.00030933,-0 .00027481,0.00041310,0.13646412,0.02098805,-0.00967471,0.00675869,0.00 127784,-0.00106589,-0.00061248,-0.00011701,0.00008701,-0.00017571,-0.0 0085646,-0.00061012,0.00115342,0.00461714,-0.00668785,0.01863512,0.034 27915,-0.05053050,0.03697213,0.00008065,-0.00025525,0.00008333,0.00023 911,0.00000227,0.00013347,-0.00002793,0.00010249,0.00006247,0.00000848 ,-0.00000339,-0.00000276,-0.00001538,-0.00006160,0.00000600,0.00003579 ,-0.00005578,0.00004872,-0.00000847,0.00001864,0.00000669,-0.00005286, 0.00002656,-0.00003245,-0.00001357,0.00028726,0.00007193,-0.04955380,0 .06597550,0.00230137,-0.00085186,0.00681414,0.00079809,-0.00074283,-0. 00049756,0.00012165,-0.00009332,0.00012617,0.00114591,0.00122428,-0.00 161567,-0.00680245,0.01527576,-0.02620523,-0.08030489,0.03901383,-0.12 023298,-0.00003664,-0.00035690,-0.00006152,0.00009357,-0.00005194,0.00 005640,0.00004269,0.00010544,0.00007101,0.00004124,-0.00000142,0.00000 070,0.00001252,0.00003346,-0.00003955,-0.00003553,0.00006491,-0.000097 19,0.00000280,-0.00001510,0.00000238,0.00006710,0.00003175,0.00006901, 0.00024142,0.00013993,-0.00078866,0.09486083,-0.05223792,0.15078784,-0 .00005388,-0.00089261,-0.00072150,-0.00068805,0.00018081,-0.00028045,0 .00012289,-0.00013716,-0.00003288,0.00004240,0.00003094,-0.00007665,0. 00002936,-0.00001276,-0.00000783,0.00018078,-0.00006232,0.00011835,-0. 00039991,-0.00026747,-0.00033475,-0.03491235,0.02060684,0.00513819,-0. 08807256,0.07656573,0.03143071,0.00532568,-0.00200026,-0.00154177,-0.0 0021765,-0.00100730,0.00041642,0.00008390,-0.00007078,0.00006908,-0.00 003261,-0.00000587,0.00004213,0.00000102,0.00000786,0.00001440,-0.0000 0947,0.00000573,0.00000290,0.00001207,-0.00001581,-0.00002696,0.115780 57,-0.00004022,-0.00018475,0.00002214,-0.00066119,-0.00032987,-0.00031 174,0.00004302,-0.00008904,-0.00003992,-0.00002497,-0.00005023,0.00007 510,-0.00003894,0.00001079,0.00000940,-0.00004212,0.00002715,-0.000045 00,-0.00020492,-0.00019828,-0.00007196,0.01073107,0.00214966,0.0010678 8,0.07391495,-0.13697421,-0.04254884,0.00810179,-0.03497560,-0.0004100 4,-0.00083187,-0.00205494,0.00095902,-0.00011169,0.00008304,-0.0000518 2,-0.00005428,0.00007080,-0.00000863,0.00001192,-0.00000055,-0.0000305 3,0.00001226,-0.00000384,-0.00000138,0.00000681,-0.00000192,0.00001861 ,-0.09493066,0.17627110,-0.00008587,-0.00025323,-0.00028507,-0.0001902 1,0.00028159,-0.00010543,-0.00008731,-0.00003228,-0.00003581,0.0000036 1,0.00000328,-0.00004491,-0.00000539,-0.00000812,-0.00000552,0.0000361 9,-0.00002984,0.00000880,-0.00026695,-0.00022914,-0.00037122,-0.002769 56,0.00260760,0.00559683,0.03171619,-0.04412696,-0.05020485,-0.0028463 8,0.00882025,0.00412557,0.00034308,0.00126544,-0.00039386,0.00008317,- 0.00008540,-0.00001783,0.00007674,-0.00000175,0.00000907,0.00001277,0. 00000091,0.00001309,0.00000006,0.00000193,-0.00000032,0.00000715,-0.00 000059,-0.00000217,-0.03758262,0.04842975,0.05632879,0.00005257,0.0000 0290,-0.00001120,0.00002999,0.00006359,0.00004484,0.00000419,0.0000214 3,-0.00003338,0.00001563,0.00001990,-0.00005470,0.00004604,-0.00002421 ,-0.00002058,0.00003391,0.00001166,-0.00000329,-0.00056014,-0.00018231 ,-0.00006936,-0.00057898,-0.00047173,0.00042519,-0.00263773,-0.0052125 6,0.01469684,-0.05116094,0.00911992,0.04997870,-0.01358466,0.01525144, 0.01957435,-0.00068743,0.00005447,0.00009704,0.00002040,-0.00001330,0. 00001920,0.00000237,0.00000767,0.00002136,-0.00000863,0.00000894,0.000 00129,-0.00001344,0.00000638,-0.00000864,0.00061169,0.00024012,-0.0001 1539,0.06669695,0.00002646,-0.00001299,-0.00001994,0.00000156,-0.00000 991,0.00004312,-0.00001918,0.00000222,-0.00001231,-0.00000122,-0.00000 081,-0.00000547,0.00000586,-0.00000758,-0.00000417,0.00000597,-0.00000 386,-0.00000099,-0.00002796,0.00006051,-0.00009024,0.00000013,-0.00032 349,0.00037869,-0.00953322,-0.00415666,0.02358639,0.00988458,-0.039038 13,-0.03163118,0.01496213,-0.00966402,-0.01737270,0.00005590,0.0002595 7,0.00004985,0.00001372,0.00000695,0.00000061,0.00000192,0.00000041,0. 00000308,-0.00000082,0.00000205,-0.00000037,0.00000033,0.00000492,-0.0 0000294,-0.00019796,-0.00014357,0.00102676,-0.01581024,0.05638029,0.00 001167,-0.00004494,0.00000167,-0.00004627,-0.00005210,-0.00004673,-0.0 0004208,0.00000929,-0.00001699,-0.00001600,-0.00002177,0.00003074,-0.0 0001630,-0.00000190,-0.00000105,-0.00002938,0.00002057,-0.00004785,0.0 0001307,-0.00002491,-0.00010542,0.00049195,0.00010653,-0.00001820,0.01 042934,0.01083867,-0.01999728,0.05154519,-0.03059260,-0.18937955,0.009 33642,-0.00812947,-0.00313053,0.00011217,0.00013883,0.00008565,0.00000 713,0.00001651,-0.00001170,0.00000665,0.00000103,-0.00001031,0.0000079 5,0.00000025,-0.00000188,0.00000353,0.00000194,0.00001497,-0.00011260, 0.00047058,0.00019189,-0.06978713,0.03352209,0.23213770,-0.00000331,-0 .00021465,-0.00006505,0.00001453,0.00004022,-0.00001989,0.00001484,-0. 00000097,0.00000796,0.00001108,0.00001293,-0.00001103,-0.00000024,0.00 001651,0.00000988,0.00003768,0.00003547,0.00001116,-0.00165176,-0.0004 6410,-0.00128911,-0.00013257,0.00000906,0.00000597,-0.00148285,0.00191 375,-0.00007210,0.00365517,0.01694825,-0.00488048,-0.06203193,-0.06181 430,0.02164750,-0.01799748,-0.02267121,-0.00281391,-0.00000430,-0.0000 0766,0.00000611,-0.00000513,-0.00000916,0.00000601,-0.00000602,-0.0000 0627,0.00000177,-0.00000607,-0.00001198,-0.00000439,0.00016345,0.00029 075,-0.00018538,0.00011130,0.00038572,-0.00011811,0.08238955,-0.000003 13,-0.00004619,0.00002477,0.00001602,0.00001291,0.00002577,0.00001543, 0.00001275,-0.00002292,0.00001613,0.00001658,-0.00003095,0.00003490,-0 .00001307,-0.00001146,0.00004467,0.00001040,-0.00000113,-0.00061481,-0 .00006553,-0.00036486,0.00011929,0.00010088,-0.00002821,0.00154109,-0. 00156380,-0.00002412,0.00418353,-0.03261203,0.00891951,-0.06072449,-0. 16692965,0.04549279,-0.01560832,-0.01161840,-0.00341822,0.00000243,-0. 00001107,0.00000886,-0.00000812,0.00000065,0.00001487,-0.00000841,0.00 000850,0.00000128,-0.00001562,0.00000746,-0.00000562,-0.00009985,-0.00 032777,0.00015148,0.00019993,-0.00054579,-0.00031961,0.07439717,0.2135 3010,-0.00003803,-0.00022342,-0.00006714,0.00000367,0.00004238,-0.0000 3350,0.00000412,-0.00001993,0.00000737,-0.00000666,-0.00000813,-0.0000 0728,-0.00001285,-0.00000413,-0.00000135,0.00000376,-0.00002001,-0.000 01054,-0.00151835,-0.00042669,-0.00093716,0.00000102,0.00002373,0.0000 5106,-0.00007260,0.00007221,0.00016586,-0.00128846,0.00406393,0.002374 73,0.02252786,0.04802051,-0.05022254,-0.01072205,-0.01257507,0.0027665 8,0.00000128,0.00000297,0.00000512,0.00000672,0.00000952,0.00000201,0. 00000410,0.00000048,0.00000334,0.00001009,-0.00000429,0.00000650,0.000 00150,0.00004875,0.00000019,0.00016706,-0.00044280,0.00024390,-0.01990 325,-0.05557938,0.05792228,0.00009752,-0.00093603,0.00006804,0.0000358 6,-0.00007446,0.00004422,-0.00009923,0.00004851,0.00001357,0.00002703, -0.00001316,0.00001988,0.00003560,0.00017158,0.00009598,-0.00132449,-0 .00149724,-0.00014402,0.00335547,0.00691069,0.00065660,-0.00027634,-0. 00018709,-0.00023642,0.00010109,-0.00014831,0.00007598,-0.00162104,-0. 00059481,-0.00129753,-0.03360883,0.00833477,-0.00462532,-0.14714283,0. 07359772,0.04086959,0.00000021,0.00001433,-0.00001145,0.00001315,-0.00 001629,0.00000940,-0.00002447,-0.00000257,0.00001493,-0.00033650,-0.00 022728,-0.00000825,-0.00002016,-0.00000612,0.00001040,0.00006199,-0.00 007113,-0.00003105,-0.00084232,-0.00039287,-0.00020893,0.18776981,-0.0 0033031,-0.00070850,0.00031124,-0.00003239,-0.00007200,0.00015536,-0.0 0003179,0.00006628,-0.00008030,0.00002701,0.00001346,-0.00003484,0.000 09235,-0.00000686,-0.00000994,-0.00131823,-0.00113947,0.00048252,0.019 26930,-0.03207054,-0.00901127,-0.00020766,-0.00109213,-0.00025936,-0.0 0009669,0.00008966,-0.00003439,-0.00057674,-0.00005127,-0.00040090,0.0 0112015,0.00412954,0.00144615,0.07444384,-0.08111008,-0.02633621,0.000 01080,-0.00000775,0.00000266,-0.00000802,0.00000804,0.00003034,-0.0000 1790,0.00003969,-0.00000283,-0.00020891,-0.00000264,-0.00000914,0.0000 1084,-0.00002162,-0.00001086,0.00004073,-0.00001431,-0.00004030,-0.000 29165,0.00011229,-0.00012733,-0.09066944,0.10855319,0.00005445,0.00030 713,0.00017909,-0.00001388,0.00003899,-0.00005363,0.00001413,-0.000057 84,0.00000383,-0.00004527,-0.00004053,0.00001384,-0.00008068,-0.000116 77,-0.00010913,0.00074308,0.00106676,0.00006390,0.00045731,-0.00367463 ,0.00358673,-0.00001173,0.00014180,-0.00017924,0.00012319,-0.00005310, -0.00001068,-0.00165319,-0.00037704,-0.00097701,-0.01566874,0.00467393 ,0.00296003,0.04259704,-0.02687403,-0.04840192,-0.00000320,0.00001860, 0.00000025,0.00002520,0.00004666,-0.00003556,0.00003696,0.00001225,0.0 0000188,0.00006396,-0.00000673,0.00011117,0.00000527,-0.00000499,0.000 00409,0.00006405,-0.00008406,-0.00003618,-0.00024439,-0.00003544,-0.00 009384,-0.04426834,0.03386407,0.05477467,0.00006862,0.00007856,-0.0001 2957,-0.00685124,-0.01822949,0.00588836,-0.06020030,-0.06248723,-0.018 15231,0.00378881,0.01752288,0.00687298,-0.00001583,0.00004578,0.000044 54,-0.00006866,-0.00003409,-0.00009508,-0.00004105,0.00037326,0.000371 91,-0.00000515,-0.00035207,0.00044071,-0.00002222,0.00017911,-0.000015 97,0.00002408,0.00001017,-0.00000056,-0.00000007,0.00000492,-0.0000029 6,-0.00003308,0.00006675,-0.00007920,-0.00898495,-0.01399849,-0.010263 73,-0.00155001,0.00136419,0.00094195,0.00002365,0.00001835,0.00002123, 0.00000708,0.00003274,0.00000576,-0.00003469,-0.00004148,0.00001496,0. 00000154,0.00000114,0.00000637,-0.00000287,-0.00000294,0.00000088,0.00 001265,0.,-0.00000526,0.07373820,0.00011440,0.00003985,0.00008481,-0.0 1650936,-0.02249547,0.01041446,-0.06015492,-0.17170111,-0.03849866,0.0 0468763,-0.02730193,-0.01243655,-0.00006954,-0.00021413,0.00026094,-0. 00002210,0.00003412,-0.00010393,0.00005327,0.00032619,0.00031598,-0.00 001347,-0.00045239,0.00004786,0.00003226,0.00002096,0.00001379,0.00008 371,0.00001008,0.00002055,0.00002034,0.00005399,-0.00002069,-0.0000088 3,0.00008388,-0.00012773,-0.00462423,0.00002812,-0.00389653,0.00139766 ,-0.00120543,-0.00086179,-0.00001302,0.00003634,-0.00010349,0.00002208 ,-0.00000484,0.00002442,-0.00002384,0.00005416,-0.00000020,-0.00002519 ,0.00000276,0.00001738,-0.00000554,-0.00001401,0.00000387,0.00000906,- 0.00001951,0.00001257,0.07464949,0.22244009,0.00006657,-0.00007056,-0. 00026212,0.01262561,0.02130087,0.00128478,-0.01746197,-0.03753742,-0.0 4397753,0.00181715,-0.01402214,-0.00226594,-0.00009535,0.00009681,-0.0 0001164,-0.00007732,-0.00007743,-0.00004263,0.00014690,-0.00064428,-0. 00067966,0.00028897,0.00082340,-0.00127519,0.00001709,-0.00015639,-0.0 0008227,-0.00003283,-0.00002224,-0.00002336,0.00000816,0.00001050,-0.0 0000665,-0.00001600,-0.00007110,0.00009143,-0.01212612,-0.01349528,-0. 00602530,0.00081913,-0.00089018,-0.00022510,-0.00001837,0.00000046,-0. 00003403,0.00001798,0.00002968,-0.00000810,0.00002598,0.00002114,0.000 02035,0.00000213,0.00000316,0.00000570,-0.00000103,0.00000133,0.000000 97,0.00000492,0.00000065,0.00000379,0.01388801,0.04489277,0.05390715,- 0.00005485,0.00002573,-0.00002559,-0.00166068,0.00140679,0.00088143,-0 .02059194,-0.00083490,0.02074950,-0.08406743,-0.04669754,0.06570439,0. 00627254,0.00673048,-0.00997028,-0.00106724,0.00080160,-0.00164961,-0. 00000810,-0.00012522,-0.00012612,-0.00001229,-0.00004334,0.00018185,0. 00002727,-0.00003336,-0.00003000,-0.00000729,-0.00000431,-0.00001465,0 .00000787,0.00000476,-0.00001137,0.00003935,-0.00002428,0.00001067,-0. 00081328,0.00020612,0.00025851,-0.00655509,-0.01222525,0.00628025,0.00 016801,0.00035828,-0.00054011,0.00022589,0.00016478,-0.00024286,0.0000 0138,-0.00000218,0.00000964,-0.00000053,0.00000061,0.00000106,-0.00000 196,-0.00000310,0.00000405,-0.00001920,-0.00001065,0.00001236,0.000358 10,0.00007465,0.00029697,0.10754873,-0.00000241,-0.00003010,-0.0000667 2,0.00145975,-0.00114458,-0.00053358,0.00969018,0.00541785,-0.00940255 ,-0.04743932,-0.07698116,0.06153548,-0.00025149,-0.00609677,0.01496905 ,0.00064836,-0.00021635,0.00080439,0.00001366,0.00008257,0.00009664,0. 00005842,0.00004398,-0.00019494,0.00000139,0.00002990,0.00000530,0.000 03462,0.00000564,0.00000645,0.00000892,0.00001661,-0.00001137,-0.00003 198,0.00003524,-0.00003948,0.00021426,0.00008766,-0.00025104,-0.015183 28,-0.01424352,0.00978658,0.00034071,-0.00041323,0.00050702,-0.0000832 8,-0.00007945,0.00016157,-0.00001635,0.00001727,-0.00000282,-0.0000091 2,0.00000063,0.00000888,-0.00000398,-0.00000432,0.00000150,0.00001070, 0.00000222,0.00000192,0.00058125,0.00028361,-0.00057190,0.05003408,0.0 9262794,-0.00012968,-0.00003106,0.00015046,0.00103856,-0.00073773,-0.0 0033724,0.01763585,-0.00033075,-0.01171622,0.06423355,0.05935802,-0.11 826316,0.00154858,0.01866833,-0.02662493,-0.00146842,0.00080123,-0.001 62813,-0.00004988,0.00006688,0.00005080,0.00002443,0.00006883,-0.00004 155,-0.00003556,0.00002117,-0.00001058,-0.00002438,-0.00000473,-0.0000 1028,-0.00001133,-0.00002890,0.00000648,-0.00000125,-0.00001097,0.0000 1137,0.00020742,-0.00004455,0.00025691,-0.00160483,-0.00143488,0.00580 785,-0.00021422,0.00045811,-0.00000629,0.00017903,0.00021219,-0.000301 27,0.00000693,-0.00001118,0.00000376,0.00001047,0.00000164,-0.00000442 ,0.00000256,0.00000692,-0.00000028,-0.00000047,0.00000966,-0.00000764, 0.00030900,-0.00035367,-0.00024523,-0.08147281,-0.07668086,0.15360117, -0.00120974,-0.00036429,0.00055184,-0.00037187,0.00006943,0.00008557,- 0.00042431,-0.00003624,0.00006332,-0.01552182,-0.01084247,-0.01982674, -0.07564517,-0.06562430,-0.03374534,-0.01081495,-0.02012031,0.00282473 ,0.00007703,-0.00003369,-0.00005543,-0.00001696,-0.00003516,-0.0000700 1,0.00005027,-0.00000829,0.00001745,0.00004501,0.00000859,0.00001771,0 .00001563,0.00005631,-0.00000694,-0.00002268,0.00003075,-0.00002566,0. 00005376,-0.00004450,-0.00005939,-0.00111453,0.00060071,-0.00175405,0. 00610583,0.00962827,0.00531023,0.00036552,-0.00004399,-0.00004713,-0.0 0001407,0.00002133,-0.00000328,-0.00001938,-0.00000280,0.00000953,-0.0 0000087,-0.00001220,0.00000349,0.00002669,-0.00001649,0.00000053,-0.00 027503,0.00032610,-0.00015665,0.00029874,-0.00008967,-0.00015671,0.099 21189,-0.00035291,0.00026315,0.00005495,0.00008686,-0.00007182,-0.0000 7937,-0.00001677,-0.00002338,0.00013615,-0.00114990,0.00582947,-0.0010 7319,-0.06710647,-0.14161449,-0.05605451,-0.01660654,-0.01923730,0.004 44291,0.00004697,-0.00011327,-0.00008133,-0.00003096,0.00001127,-0.000 00061,0.00001581,-0.00000364,0.00000883,0.00001182,-0.00000018,-0.0000 0261,0.00000713,0.00000233,-0.00000804,0.00001997,-0.00001373,-0.00000 795,0.00001261,0.00001642,-0.00002145,0.00055975,-0.00028146,0.0007488 2,-0.00245533,-0.01755628,-0.01195746,-0.00006316,-0.00048713,0.000391 10,-0.00000551,0.00000904,0.00000356,-0.00000407,0.00000150,0.00000282 ,-0.00000270,-0.00000204,0.00000329,-0.00001807,-0.00000632,0.00000386 ,0.00023767,-0.00004344,0.00012549,0.00027927,0.00046266,0.00003451,0. 08751773,0.17351495,0.00039469,0.00034065,-0.00001789,0.00007339,-0.00 010318,0.00004357,-0.00002642,-0.00002704,0.00017851,-0.01961894,-0.01 099848,-0.01685706,-0.03461685,-0.05612282,-0.06198798,0.01031958,0.01 554618,0.00364250,0.00000940,0.00000061,-0.00003768,-0.00000516,0.0000 0156,-0.00000319,-0.00000339,0.00000373,-0.00000524,0.00000453,-0.0000 0102,-0.00000541,0.00000442,-0.00000684,-0.00000954,0.00005939,-0.0000 1828,-0.00004618,0.00006471,-0.00006982,-0.00005704,-0.00160057,0.0006 9143,-0.00160803,-0.00164302,-0.01306558,-0.00367651,0.00036183,0.0006 1756,0.00016746,-0.00000168,0.00000103,0.00000422,0.00000080,0.0000017 3,0.00000358,-0.00000339,-0.00000084,0.00000220,-0.00005091,-0.0000204 4,0.00003707,-0.00010378,0.00011061,0.00007065,-0.00039413,-0.00015474 ,-0.00073522,0.04535920,0.06211106,0.08275287,0.00592968,0.01493315,0. 00816266,-0.00008822,0.00038229,0.00022720,-0.00012013,-0.00001163,-0. 00005440,0.00021621,0.00005812,-0.00010471,-0.00949734,-0.01825369,0.0 0300411,-0.06745132,-0.06228211,-0.03031130,-0.00039574,0.00036726,0.0 0054078,-0.00007010,0.00004273,0.00001598,0.00005905,-0.00006524,0.000 00281,0.00005137,0.00000616,-0.00003419,0.00008818,-0.00000679,-0.0000 8576,-0.00153811,0.00033214,0.00063117,0.00000730,0.00005427,0.0000045 0,0.00014694,0.00004594,-0.00004189,-0.00054235,-0.00042583,0.00029102 ,-0.00946734,-0.01132492,-0.01267008,-0.00000893,0.00001250,0.00000791 ,-0.00000669,-0.00000166,0.00001867,-0.00003493,-0.00002922,0.00001545 ,0.00140947,-0.00014560,-0.00083710,0.00000416,-0.00000019,0.00001781, -0.00007942,0.00002622,-0.00006278,-0.00062074,-0.00098347,0.00114233, 0.08350658,0.00303957,-0.02567062,-0.01677426,0.00057948,-0.00087397,0 .00015850,-0.00009206,0.00006368,-0.00008116,0.00022894,-0.00047804,0. 00019215,-0.01668954,-0.02028457,0.00439220,-0.06186486,-0.14977307,-0 .05451688,0.00003686,0.00029572,-0.00008807,0.00009168,0.00000881,0.00 000141,-0.00006712,-0.00007075,-0.00007342,-0.00002270,-0.00000956,-0. 00003727,0.00001966,-0.00015609,-0.00003907,-0.00050393,0.00041639,0.0 0018959,0.00002787,-0.00000667,0.00001284,0.00005286,-0.00005517,0.000 44423,-0.00026902,0.00032658,0.00002630,-0.00181566,0.00345306,-0.0019 1928,0.00001960,-0.00002536,0.00000860,0.00002000,0.00000461,-0.000002 00,-0.00003908,0.00001407,0.00000951,0.00138138,0.00034333,-0.00107369 ,-0.00000406,-0.00004533,-0.00000193,-0.00010347,0.00006162,-0.0000498 2,-0.00100987,-0.00079143,0.00113670,0.07598479,0.19450278,0.00144428, -0.01707735,-0.00576271,-0.00014977,0.00011224,0.00003669,-0.00011830, -0.00004176,-0.00008637,0.00001834,0.00028925,-0.00005078,0.01088311,0 .01577406,0.00383819,-0.03141611,-0.05707151,-0.06049706,0.00050696,-0 .00014490,-0.00031403,-0.00000259,-0.00000694,0.00000455,0.00000960,-0 .00003423,-0.00010771,-0.00003971,-0.00001970,-0.00005284,0.00003550,0 .00002739,-0.00006888,0.00113934,-0.00015534,-0.00069821,0.00000826,0. 00004694,0.00000119,-0.00005043,0.00026929,-0.00048844,0.00031534,0.00 043638,0.00025455,-0.01343126,-0.01171712,-0.00899551,0.00001348,0.000 00452,0.00000431,0.00001382,-0.00000388,0.00000823,-0.00000460,0.00000 868,0.00000143,-0.00047791,0.00029071,0.00055535,0.00001771,-0.0000069 9,0.00000806,0.00004707,0.00000555,0.00004715,0.00125245,0.00116414,-0 .00161938,0.02921928,0.06882276,0.07423442,-0.00026889,-0.00025300,0.0 0006465,-0.00003089,-0.00002579,-0.00000402,-0.00004462,0.00002755,-0. 00000357,0.00000216,-0.00000413,0.00000644,-0.00000882,0.00001854,-0.0 0000281,-0.00007468,-0.00003761,-0.00009610,0.00184405,-0.00679034,0.0 0597687,-0.00006408,-0.00015579,-0.00015709,0.00000757,0.00002797,0.00 007063,-0.00012954,-0.00011749,-0.00008880,-0.00074488,0.00169359,-0.0 2327771,-0.04210610,-0.01076388,0.03642179,0.00000484,0.00000361,-0.00 000503,0.00000265,-0.00000221,-0.00000116,-0.00000053,-0.00000006,0.00 000355,-0.00003271,-0.00003912,0.00004754,-0.00000511,0.00000774,-0.00 002678,-0.00024232,0.00012688,-0.00011845,0.00032541,-0.00008203,-0.00 074323,-0.00722370,-0.00073460,0.01993853,0.00000423,0.00000114,0.0000 0187,-0.00000445,0.00000201,-0.00000033,0.00000490,-0.00000656,-0.0000 0072,0.00005991,0.00000811,0.00004130,0.04976159,0.00009847,-0.0014563 7,-0.00002885,-0.00010193,-0.00012352,0.00025650,-0.00002028,0.0001631 7,0.00013172,0.00000180,-0.00001177,0.00000881,0.00003970,-0.00001091, -0.00001665,0.00013559,0.00009246,-0.00005989,-0.01067319,-0.02442263, 0.02544386,-0.00027084,-0.00186015,-0.00007582,-0.00002098,0.00005528, -0.00005191,-0.00001558,-0.00019332,-0.00005577,-0.00041048,0.00371044 ,-0.00275831,-0.00958405,-0.04712400,0.04696732,-0.00000920,-0.0000101 7,0.00001000,-0.00000403,-0.00000062,0.00000777,-0.00000514,0.00000916 ,-0.00000145,-0.00002046,0.00001395,-0.00000369,0.00000842,-0.00001029 ,0.00001753,0.00021799,-0.00002280,0.00007596,-0.00046403,0.00024550,- 0.00080851,0.00405916,0.00440954,-0.00829151,0.00001318,0.00001032,-0. 00001665,-0.00000757,0.00000366,0.00000521,-0.00000629,-0.00000029,-0. 00000195,-0.00004055,0.00000415,0.00002178,0.01787425,0.06718888,-0.00 001560,-0.00011106,-0.00005960,0.00002362,-0.00002257,-0.00003922,-0.0 0001722,-0.00001593,0.00005320,-0.00001981,-0.00002548,0.00004468,-0.0 0005282,0.00000890,0.00000682,-0.00005842,-0.00001906,0.00000536,0.004 10183,0.01243957,-0.00470137,-0.00009766,0.00000399,-0.00006547,0.0000 9880,-0.00007973,0.00004650,0.00005759,0.00009495,-0.00010872,-0.01013 043,0.00114381,-0.02962579,0.03465103,0.04869226,-0.18943846,-0.000011 39,0.00001179,-0.00001295,0.00000190,-0.00000232,-0.00001772,0.0000126 0,-0.00000680,0.00000129,0.00003211,0.00000688,0.00003371,-0.00003028, 0.00001805,0.00002203,-0.00012984,0.00005388,0.00007872,-0.00027383,-0 .00035856,0.00002210,0.00998682,-0.00011111,-0.01244265,0.00000544,0.0 0002676,0.00000094,0.00000345,0.00000971,-0.00000808,0.00001907,0.0000 0611,0.00000722,0.00002892,0.00000788,-0.00002933,-0.03661150,-0.06088 270,0.23648812,0.00000323,-0.00000050,-0.00002009,-0.00002581,-0.00001 934,-0.00001314,-0.00000897,0.00004717,-0.00001225,0.00003889,0.000047 01,-0.00001370,0.00000529,0.00004561,0.00003708,0.00009242,0.00007091, 0.00008223,-0.00014123,0.00014633,-0.00020433,0.00016488,-0.00003447,0 .00010753,0.00023352,0.00013537,0.00000651,-0.01495263,0.01348203,0.01 863111,-0.05409636,0.00778157,0.05790788,0.00126336,-0.00374325,-0.020 72116,0.00001038,-0.00002052,0.00000167,-0.00003403,-0.00004938,0.0000 2746,-0.00002106,-0.00001397,-0.00000169,-0.00001111,0.00000469,-0.000 02242,-0.00004326,-0.00009668,0.00007613,-0.00152078,0.00175693,0.0000 5643,-0.00252527,-0.00334145,0.01215676,0.00005099,-0.00005472,-0.0011 1879,0.00000398,-0.00000949,-0.00000131,-0.00000728,-0.00000343,0.0000 0753,-0.00000103,-0.00000623,-0.00000846,-0.00013969,-0.00006349,-0.00 006294,-0.00162870,-0.00043026,-0.00145403,0.07399197,-0.00001256,0.00 004522,-0.00001966,-0.00007910,0.00000136,0.00002089,0.00006702,0.0000 4638,0.00000549,0.00003678,0.00004095,-0.00006931,0.00005149,-0.000025 99,-0.00001835,0.00006834,-0.00006535,0.00007112,-0.00012221,-0.000212 49,-0.00014956,-0.00028233,-0.00097074,-0.00014735,0.00021960,-0.00095 596,-0.00026157,0.01711929,-0.00836403,-0.01800826,0.00696309,-0.03764 890,-0.02140084,-0.00117417,0.00161485,-0.01094013,-0.00000382,-0.0000 4823,0.00002291,-0.00003248,0.00000313,0.00003922,-0.00001469,0.000014 14,0.00000570,-0.00000265,0.00002203,-0.00001649,0.00005656,0.00005855 ,-0.00004924,0.00191463,-0.00146796,-0.00002102,-0.00867678,-0.0001495 5,0.01757269,0.00033899,0.00055281,0.00029344,-0.00000156,-0.00002960, -0.00000774,-0.00000306,-0.00000948,0.00001498,-0.00002275,-0.00000149 ,0.00000003,-0.00004900,0.00007322,-0.00002158,-0.00072143,0.00006144, -0.00045535,-0.01606735,0.04762028,-0.00000818,0.00008893,0.00001342,0 .00001073,0.00002747,0.00006196,-0.00003267,-0.00005088,-0.00006479,-0 .00002899,-0.00003621,-0.00005763,0.00002362,-0.00004586,-0.00003293,- 0.00000545,0.00000637,-0.00006482,-0.00009672,-0.00024136,-0.00015721, -0.00004306,-0.00036814,0.00000136,-0.00006151,-0.00024446,-0.00003478 ,0.00976920,-0.00821762,-0.00349604,0.05721348,-0.02274747,-0.18698693 ,-0.00779041,-0.00710496,-0.02978133,0.00002413,0.00003236,0.00002386, 0.00005833,0.00006031,0.00001506,0.00000837,0.00001714,0.00000708,-0.0 0001448,-0.00000494,0.00000494,0.00005075,0.00003705,-0.00001291,0.000 11697,-0.00000927,-0.00000843,0.00838871,0.00517880,-0.01236952,-0.000 49312,0.00015687,-0.00002014,-0.00000113,-0.00000889,0.00000916,0.0000 1101,0.00000181,0.00000374,-0.00001055,0.00000366,0.00000229,-0.000005 12,0.00000585,0.00008382,-0.00143628,-0.00043610,-0.00124856,-0.065777 14,0.03361815,0.23369277,0.00000307,0.00006747,0.00001401,-0.00009483, 0.00003114,-0.00000393,0.00002924,0.00003631,0.00000012,0.00001688,0.0 0002218,-0.00003080,0.00002574,-0.00000590,-0.00000546,0.00002390,-0.0 0000658,0.00002191,0.00015570,0.00013312,0.00013868,-0.00029148,-0.000 99143,0.00031738,-0.01308959,-0.01675708,-0.00249894,-0.14382469,-0.04 642914,-0.07164062,-0.02963527,0.00534549,-0.01399921,-0.00155199,0.00 156620,0.00000597,-0.00000390,-0.00002296,0.00001441,-0.00001177,-0.00 000378,0.00001526,-0.00000881,0.00000216,0.00000201,-0.00000736,0.0000 0350,-0.00000789,0.00009373,-0.00039394,-0.00000332,0.00370537,-0.0005 4979,-0.00215632,0.00000876,0.00038470,-0.00037271,-0.00029097,-0.0000 4967,-0.00022623,-0.00000183,-0.00001726,-0.00000350,-0.00000308,-0.00 000767,0.00000811,-0.00001210,-0.00000337,-0.00000050,-0.00001768,0.00 000673,-0.00000763,-0.00000812,0.00000239,-0.00000250,-0.00069824,0.00 016771,0.00018724,0.18542646,-0.00001086,0.00007051,0.00006869,-0.0002 7999,-0.00001476,-0.00009153,-0.00001944,0.00003648,-0.00001541,-0.000 00533,-0.00000754,0.00001285,0.00000791,-0.00000136,-0.00000201,0.0000 0153,0.00003800,-0.00003506,-0.00003475,-0.00006820,-0.00004581,-0.000 83047,-0.00222625,0.00109861,-0.02390135,-0.01907237,-0.00572922,-0.04 694261,-0.05373167,-0.03112473,0.01628778,0.00264970,0.00807816,0.0018 7498,-0.00152778,0.00005553,-0.00000612,0.00000557,-0.00000664,-0.0000 0024,0.00000085,0.00000131,-0.00000077,0.00000264,0.00000024,-0.000012 13,0.00000062,0.00000454,-0.00033987,-0.00082853,0.00008321,-0.0043525 3,0.00073057,-0.00707483,0.00080257,-0.00010610,0.00043764,0.00025741, 0.00010849,0.00026336,0.00000115,0.00000595,-0.00000150,-0.00000338,0. 00000446,0.00000079,0.00000013,-0.00000024,-0.00000056,-0.00001501,-0. 00000807,0.00001420,0.00001360,0.00003739,-0.00006447,0.00028666,0.000 15063,0.00015775,0.05776759,0.07357326,-0.00001663,-0.00003526,-0.0000 5769,0.00015051,0.00004985,0.00007646,0.00000636,-0.00004392,-0.000018 73,0.00000235,0.00000356,-0.00004868,0.00000988,-0.00001406,-0.0000103 5,0.00001628,-0.00003196,0.00001488,-0.00000502,-0.00001115,0.00003371 ,0.00026740,0.00116965,-0.00045071,0.00555346,0.00405243,0.00562360,-0 .07423552,-0.03214716,-0.08235400,-0.00713568,0.00232704,0.00070532,-0 .00002866,0.00003628,0.00017929,0.00001482,0.00000465,0.00002655,0.000 01654,0.00001420,0.00001558,-0.00000154,0.00000430,0.00000419,0.000001 17,-0.00000150,-0.00000466,0.00011305,0.00002314,-0.00004045,-0.015291 16,-0.01009723,-0.01947651,-0.00030754,0.00041342,0.00004812,-0.000043 32,0.00000750,0.00000228,-0.00000448,-0.00001118,0.00000740,0.00000646 ,-0.00000516,0.00000621,-0.00000771,0.00000138,0.00000145,0.00000493,0 .00000946,0.00001147,-0.00002459,-0.00001367,0.00000696,0.00036122,-0. 00016653,0.00036615,0.08992790,0.03375984,0.09493173,-0.00023046,0.000 50615,0.00044064,-0.00021142,0.00001651,-0.00058473,0.00019726,0.00016 133,0.00005759,0.00003104,0.00003244,-0.00000425,0.00002903,0.00001080 ,-0.00000266,-0.00009287,-0.00000447,0.00001759,-0.00189795,0.00013488 ,-0.00035237,-0.01517085,-0.00409724,-0.03135719,-0.03457230,-0.001423 00,-0.01587396,0.00200052,-0.00350304,0.00876153,-0.00019421,-0.000004 97,0.00003050,-0.00007346,-0.00004310,0.00001801,-0.00007714,-0.000112 23,0.00005219,-0.00005381,-0.00000636,0.00001587,-0.00001212,-0.000002 20,0.00000850,-0.00001304,0.00001658,0.00000448,0.00226323,0.00413919, 0.01197245,-0.00018174,-0.00089770,0.00054620,0.00001908,-0.00000136,0 .00001970,0.00000474,0.00001298,-0.00002763,0.00000624,-0.00002234,-0. 00000938,-0.00001387,-0.00000990,0.00001212,-0.00001039,-0.00000415,-0 .00000203,-0.00002651,0.00000248,-0.00003515,0.00000485,0.00000822,0.0 0000499,0.00000578,0.00024350,-0.00008014,0.00005687,-0.00055692,0.000 66476,0.04812049,0.00005064,-0.00004849,0.00009339,-0.00036662,-0.0001 2526,0.00013947,0.00012531,-0.00006145,-0.00000399,-0.00004085,-0.0000 4506,0.00004492,-0.00000583,-0.00001762,-0.00000856,-0.00004987,-0.000 00868,-0.00002340,-0.00007588,0.00004785,0.00015603,-0.00128908,0.0041 2476,-0.00450381,-0.00178966,-0.03452188,-0.00844095,-0.00323903,-0.00 640635,0.02582102,-0.00010516,-0.00015986,0.00003750,0.00004277,0.0000 6331,-0.00006856,-0.00010154,0.00005086,0.00001956,0.00003242,0.000029 75,-0.00002045,0.00000998,0.00000354,0.00000423,0.00000520,0.00000028, 0.00000788,0.00253817,-0.00265065,-0.01800648,-0.00099908,-0.00208315, 0.00108909,0.00000591,-0.00000867,0.00003251,0.00000764,-0.00001511,0. 00002158,-0.00004329,0.00002168,0.00000561,-0.00000304,0.00000866,-0.0 0000498,0.00000599,0.00000633,0.00000095,0.00003509,-0.00000179,0.0000 1857,-0.00002347,0.00000200,0.00000502,0.00013772,-0.00033439,0.000102 05,-0.00028614,0.00018274,0.00070187,0.00542872,0.04192460,-0.00003633 ,0.00024232,0.00003147,0.00029128,0.00007285,0.00046766,-0.00011364,-0 .00011173,-0.00007408,0.00001222,0.00001113,-0.00013775,0.00002703,-0. 00003738,-0.00003166,0.00001492,-0.00005512,0.00000722,-0.00010720,-0. 00015340,0.00002678,-0.01849744,-0.00281872,-0.01728913,-0.01568538,-0 .00641970,-0.20822705,0.00414844,0.01294596,-0.02092100,-0.00013215,-0 .00004631,-0.00015622,0.00007471,-0.00008217,0.00000418,0.00009241,0.0 0002598,0.00009251,0.00005711,0.00002107,0.00005184,-0.00000423,0.0000 0946,0.00000507,-0.00000525,0.00000425,-0.00001451,0.00347290,-0.00773 364,-0.01476883,0.00043387,0.00112519,-0.00059910,0.00006887,-0.000003 51,0.00002490,-0.00001320,0.00002315,0.00002361,-0.00000836,-0.0000208 9,0.00000572,0.00002591,-0.00001445,0.00001767,-0.00002314,0.00000386, 0.00000442,0.00000359,0.00002492,0.00002138,-0.00000580,0.00001142,-0. 00002403,-0.00005617,0.00011489,0.00011900,0.00032622,0.00015109,0.000 40238,0.02560817,0.00275432,0.26099098,-0.06308241,-0.05125724,-0.0477 5685,-0.00893551,-0.00371711,-0.01618922,-0.00011160,-0.00013518,0.000 02915,-0.00004265,-0.00007175,0.00005307,-0.00018189,0.00018755,0.0001 1336,0.00394913,0.01330933,0.01075358,-0.01793501,-0.01887507,-0.00626 732,-0.00197775,0.00007378,-0.00107513,-0.00029117,0.00064542,0.000401 00,0.00007340,0.00000127,0.00001099,-0.00007254,-0.00022417,-0.0000184 5,-0.00122298,0.00017250,0.00005408,-0.00002491,0.00001393,-0.00001544 ,-0.00000715,0.00001143,-0.00002466,0.00002781,0.00000439,0.00001964,0 .00036119,0.00059765,0.00038620,-0.00013542,-0.00001849,-0.00004409,-0 .00000131,-0.00000531,0.00000162,-0.00003598,-0.00000692,-0.00002670,0 .00002054,0.00011685,-0.00000110,0.00004581,0.00002795,0.00001823,0.00 001365,0.00001540,0.00001050,-0.00018774,-0.00000255,0.00028072,-0.001 42252,0.00115438,0.00085795,0.00000157,-0.00004924,0.00001514,-0.00001 489,-0.00000251,0.00000649,0.00000075,0.00000985,-0.00001407,0.0000774 0,0.00000214,0.00000854,0.09163626,-0.05017137,-0.11047495,-0.07042077 ,0.00191219,0.00772671,0.00374694,0.00032161,-0.00051726,0.00012570,-0 .00003859,-0.00009081,0.00003224,0.00004002,-0.00012557,-0.00017884,0. 00321573,-0.02061467,-0.02105439,-0.01486223,-0.01037951,-0.00565161,- 0.00022037,-0.00000607,-0.00008402,0.00025286,-0.00020641,-0.00019985, 0.00002465,-0.00002465,0.00000203,-0.00001520,-0.00006636,-0.00001788, -0.00070790,0.00001337,0.00019531,-0.00006470,-0.00001326,0.00005200,0 .00000397,-0.00001447,-0.00002701,0.00001702,-0.00001718,0.00001884,0. 00019174,-0.00045007,-0.00017663,0.00003660,0.00004920,0.00004070,-0.0 0001170,0.00000638,0.00001455,-0.00001621,-0.00001287,-0.00000619,0.00 001722,0.00002773,-0.00004908,0.00006406,0.00006983,0.00017402,0.00001 980,0.00002862,0.00000735,0.00002414,0.00010779,0.00001797,0.00134374, -0.00125594,-0.00097727,-0.00003047,-0.00006395,0.00001587,-0.00000041 ,-0.00001873,-0.00000284,-0.00001369,-0.00000067,-0.00000443,-0.000043 32,0.00000455,-0.00003734,0.05867965,0.13608559,-0.04718714,-0.0724406 4,-0.10600776,-0.01710645,-0.00851526,-0.02041299,-0.00003802,0.000256 58,0.00008061,-0.00000086,0.00001137,0.00003882,0.00018188,-0.00006188 ,-0.00053224,0.00281363,-0.01807697,-0.01042276,0.00183863,0.00382326, 0.00556893,-0.00108906,0.00009712,-0.00059811,-0.00020488,0.00034117,0 .00037402,0.00012138,0.00005369,0.00003812,0.00005072,0.00023162,-0.00 001287,0.00091378,0.00020903,-0.00027307,-0.00003480,0.00002776,0.0000 0301,-0.00000315,-0.00002030,-0.00000850,-0.00000389,-0.00003319,0.000 05045,-0.00000716,0.00000253,0.00052540,-0.00009960,0.00001590,-0.0000 2923,-0.00004158,-0.00000179,0.00001377,0.00002915,-0.00001562,0.00003 576,0.00005797,-0.00009271,0.00003115,-0.00003150,0.00011314,-0.000141 01,0.00000367,0.00000065,-0.00001893,0.00039417,0.00002925,-0.00025347 ,0.00090214,-0.00075636,-0.00034254,0.00003614,0.00005391,0.00007719,0 .00001202,-0.00001526,-0.00003155,-0.00000810,0.00000118,-0.00000605,0 .00005323,0.00001362,0.00000159,0.05801430,0.09433064,0.13178191,-0.01 485961,0.00453554,0.02406948,-0.00012294,-0.00013556,0.00043824,0.0001 9094,0.00018200,0.00005073,-0.00006095,0.00003273,0.00000685,-0.000355 73,0.00020268,0.00022699,-0.00099009,-0.00112609,0.00079814,-0.0453044 1,0.01769485,0.03402510,0.00448776,-0.00338174,-0.01196279,-0.00023968 ,0.00056431,0.00005508,-0.00006338,0.00003948,0.00008476,-0.00017648,- 0.00003116,0.00005499,0.00521538,-0.00189329,-0.00082971,-0.00000127,- 0.00002149,0.00003253,-0.00000728,0.00000029,0.00000072,-0.00002406,-0 .00004445,0.00005893,0.00001151,-0.00004387,0.00004528,-0.00006407,-0. 00003395,-0.00015788,-0.00018930,-0.00011140,-0.00013098,0.00001494,-0 .00000022,-0.00001742,-0.00019274,-0.00034294,0.00006968,-0.00000021,0 .00001992,-0.00006374,0.00000602,-0.00000754,-0.00000260,0.00002836,0. 00002268,0.00000457,0.00004921,-0.00010941,-0.00002766,0.00059437,-0.0 0032485,-0.00013753,0.00000575,0.00002109,0.00001624,0.00000512,0.0000 0062,-0.00000089,0.00001545,-0.00000940,0.00002191,-0.00052410,0.00003 129,0.00043332,0.05255112,-0.00234818,0.00372106,0.00206998,-0.0001575 2,-0.00040003,0.00086062,-0.00003513,-0.00060320,-0.00017819,0.0000024 5,0.00000940,-0.00002250,-0.00015805,0.00007387,0.00008852,-0.00015856 ,-0.00034392,0.00031460,0.01819632,-0.05980987,-0.06393515,-0.00019440 ,0.00484374,0.00804511,0.00002447,-0.00036046,0.00013352,0.00005956,0. 00006251,0.00004102,-0.00000691,-0.00126376,0.00010537,0.00162487,-0.0 2946268,-0.02408124,-0.00000203,0.00004031,-0.00002809,0.00000552,-0.0 0000388,-0.00001887,0.00000030,-0.00002410,0.00001816,0.00004684,-0.00 003146,-0.00001274,0.00001830,0.00007013,0.00009427,-0.00008606,0.0000 3166,-0.00000978,-0.00015826,-0.00004133,-0.00009934,-0.00030455,-0.00 211776,-0.00002749,-0.00004984,0.00000553,0.00010050,0.00001753,-0.000 00199,-0.00001230,0.00002429,0.00002329,0.00001003,0.00000980,-0.00006 116,-0.00002781,-0.00001688,-0.00069718,-0.00039021,0.00001310,-0.0000 0223,0.00002395,0.00000206,-0.00000472,0.00000491,0.00001891,0.0000170 7,-0.00000768,-0.00065751,0.00023359,0.00041800,-0.01573033,0.08609723 ,0.01314568,-0.00060064,-0.01199393,0.00027185,0.00110073,-0.00217174, 0.00004219,0.00076905,0.00036758,-0.00007857,-0.00007988,0.00015402,-0 .00004984,0.00004712,-0.00001460,-0.00007795,0.00028218,-0.00014163,0. 03524933,-0.06635584,-0.17283158,-0.00213653,-0.00044420,-0.03169826,0 .00009166,0.00010427,0.00012245,0.00008931,-0.00005139,-0.00003372,-0. 00006149,0.00012391,-0.00003941,0.00036196,-0.01187988,-0.00319407,-0. 00003162,-0.00001086,0.00001325,-0.00000305,-0.00001381,-0.00002350,0. 00001603,-0.00001432,0.00000636,0.00001540,-0.00001048,0.00007291,-0.0 0007265,0.00004726,-0.00001504,-0.00010228,-0.00001640,0.00007584,0.00 001189,-0.00002835,0.00005815,-0.00001793,-0.00019902,0.00001406,0.000 06395,0.00009131,-0.00011082,-0.00001054,0.00002706,-0.00000389,0.0000 3981,0.00001056,0.00000180,-0.00003436,-0.00002950,0.00000304,-0.00000 560,0.00049100,0.00092736,0.00001611,-0.00001100,-0.00003683,-0.000011 15,0.00000282,0.00000373,0.00004149,0.00001238,-0.00005468,0.00039890, 0.00011391,0.00047047,-0.04716235,0.07652251,0.22007298||-0.00003304,0 .00002038,-0.00003654,0.00003955,-0.00003040,0.00005343,-0.00000816,0. 00001281,-0.00002045,0.00000609,0.00000587,-0.00000418,0.00000238,0.00 000237,0.00000024,-0.00000261,-0.00000702,-0.00000158,0.00001867,-0.00 002963,0.00001624,-0.00003080,0.00001214,-0.00002119,0.00000601,0.0000 0008,-0.00000279,0.00000894,-0.00000047,0.00000593,0.00000325,0.000007 49,0.00000216,-0.00000651,0.00001160,-0.00000384,0.00000475,-0.0000000 9,0.00000154,-0.00000347,-0.00000205,-0.00000075,0.00000150,0.00000100 ,-0.00000108,0.00000178,-0.00000005,0.00000162,-0.00000059,0.00000276, 0.00000188,-0.00000141,-0.00000177,0.00000020,-0.00000181,-0.00000393, 0.00000429,0.00000230,-0.00000116,-0.00000247,0.00000037,-0.00000121,- 0.00000190,-0.00000307,-0.00000320,0.00000135,0.00000071,-0.00000058,- 0.00000008,0.00000122,-0.00000010,0.00000362,-0.00000110,-0.00000087,- 0.00000023,0.00000007,0.00000033,0.00000029,-0.00000353,-0.00000418,-0 .00000566,-0.00000104,0.00000286,-0.00000256,0.00000175,0.00000158,0.0 0000755,-0.00000219,0.00000544,0.00000498|||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:24:33 2018.