Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/250097/Gau-5770.inp" -scrdir="/scratch/webmo-13362/250097/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5771. 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: EM64L-G09RevD.01 24-Apr-2013 4-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C17H18O2 R,R hydrobenzoin acetal -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 C 4 B5 5 A4 1 D3 0 H 6 B6 4 A5 5 D4 0 H 6 B7 4 A6 5 D5 0 H 6 B8 4 A7 5 D6 0 C 4 B9 5 A8 1 D7 0 H 10 B10 4 A9 5 D8 0 H 10 B11 4 A10 5 D9 0 H 10 B12 4 A11 5 D10 0 H 2 B13 1 A12 5 D11 0 C 2 B14 1 A13 5 D12 0 C 15 B15 2 A14 1 D13 0 C 16 B16 15 A15 2 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 2 D22 0 H 1 B25 2 A24 3 D23 0 C 1 B26 2 A25 3 D24 0 C 27 B27 1 A26 2 D25 0 C 28 B28 27 A27 1 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 H 32 B32 31 A31 30 D30 0 H 31 B33 30 A32 29 D31 0 H 30 B34 29 A33 28 D32 0 H 29 B35 28 A34 27 D33 0 H 28 B36 27 A35 1 D34 0 Variables: B1 1.53339 B2 1.4123 B3 1.42054 B4 1.41687 B5 1.53787 B6 1.11398 B7 1.11362 B8 1.11418 B9 1.538 B10 1.11429 B11 1.11357 B12 1.11418 B13 1.11886 B14 1.51794 B15 1.34587 B16 1.34275 B17 1.34109 B18 1.34085 B19 1.34158 B20 1.10359 B21 1.10422 B22 1.10407 B23 1.10397 B24 1.10086 B25 1.11644 B26 1.51943 B27 1.3465 B28 1.34206 B29 1.34171 B30 1.34095 B31 1.34155 B32 1.10081 B33 1.10468 B34 1.10402 B35 1.10338 B36 1.10332 A1 102.41649 A2 107.68057 A3 100.46517 A4 109.49926 A5 111.09848 A6 111.07425 A7 111.18177 A8 110.34911 A9 111.3554 A10 111.1724 A11 110.75722 A12 107.56083 A13 120.11087 A14 123.29146 A15 121.22355 A16 120.13678 A17 119.44701 A18 119.94948 A19 118.75999 A20 119.83058 A21 120.35689 A22 120.16097 A23 120.83685 A24 112.71667 A25 115.92105 A26 120.67348 A27 121.28831 A28 120.2015 A29 119.30832 A30 119.99831 A31 117.7329 A32 119.89335 A33 120.35965 A34 120.15811 A35 120.27073 D1 29.2556 D2 -38.0283 D3 -135.54162 D4 179.76272 D5 -60.0966 D6 59.89453 D7 101.52891 D8 -56.67966 D9 63.6412 D10 -176.24857 D11 74.7148 D12 -159.25819 D13 21.01396 D14 -179.71234 D15 -0.50495 D16 0.17541 D17 0.01004 D18 -179.91019 D19 -179.78553 D20 -179.82551 D21 179.6006 D22 0.22594 D23 75.05411 D24 -158.31223 D25 147.81842 D26 -179.39525 D27 -0.64088 D28 -0.23265 D29 0.54148 D30 -179.89398 D31 -179.58279 D32 179.98442 D33 179.64205 D34 0.47358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 estimate D2E/DX2 ! ! R2 R(1,5) 1.4169 estimate D2E/DX2 ! ! R3 R(1,26) 1.1164 estimate D2E/DX2 ! ! R4 R(1,27) 1.5194 estimate D2E/DX2 ! ! R5 R(2,3) 1.4123 estimate D2E/DX2 ! ! R6 R(2,14) 1.1189 estimate D2E/DX2 ! ! R7 R(2,15) 1.5179 estimate D2E/DX2 ! ! R8 R(3,4) 1.4205 estimate D2E/DX2 ! ! R9 R(4,5) 1.4226 estimate D2E/DX2 ! ! R10 R(4,6) 1.5379 estimate D2E/DX2 ! ! R11 R(4,10) 1.538 estimate D2E/DX2 ! ! R12 R(6,7) 1.114 estimate D2E/DX2 ! ! R13 R(6,8) 1.1136 estimate D2E/DX2 ! ! R14 R(6,9) 1.1142 estimate D2E/DX2 ! ! R15 R(10,11) 1.1143 estimate D2E/DX2 ! ! R16 R(10,12) 1.1136 estimate D2E/DX2 ! ! R17 R(10,13) 1.1142 estimate D2E/DX2 ! ! R18 R(15,16) 1.3459 estimate D2E/DX2 ! ! R19 R(15,20) 1.3466 estimate D2E/DX2 ! ! R20 R(16,17) 1.3428 estimate D2E/DX2 ! ! R21 R(16,25) 1.1009 estimate D2E/DX2 ! ! R22 R(17,18) 1.3411 estimate D2E/DX2 ! ! R23 R(17,24) 1.104 estimate D2E/DX2 ! ! R24 R(18,19) 1.3409 estimate D2E/DX2 ! ! R25 R(18,23) 1.1041 estimate D2E/DX2 ! ! R26 R(19,20) 1.3416 estimate D2E/DX2 ! ! R27 R(19,22) 1.1042 estimate D2E/DX2 ! ! R28 R(20,21) 1.1036 estimate D2E/DX2 ! ! R29 R(27,28) 1.3465 estimate D2E/DX2 ! ! R30 R(27,32) 1.346 estimate D2E/DX2 ! ! R31 R(28,29) 1.3421 estimate D2E/DX2 ! ! R32 R(28,37) 1.1033 estimate D2E/DX2 ! ! R33 R(29,30) 1.3417 estimate D2E/DX2 ! ! R34 R(29,36) 1.1034 estimate D2E/DX2 ! ! R35 R(30,31) 1.341 estimate D2E/DX2 ! ! R36 R(30,35) 1.104 estimate D2E/DX2 ! ! R37 R(31,32) 1.3415 estimate D2E/DX2 ! ! R38 R(31,34) 1.1047 estimate D2E/DX2 ! ! R39 R(32,33) 1.1008 estimate D2E/DX2 ! ! A1 A(2,1,5) 100.4652 estimate D2E/DX2 ! ! A2 A(2,1,26) 112.7167 estimate D2E/DX2 ! ! A3 A(2,1,27) 115.921 estimate D2E/DX2 ! ! A4 A(5,1,26) 106.5876 estimate D2E/DX2 ! ! A5 A(5,1,27) 111.5066 estimate D2E/DX2 ! ! A6 A(26,1,27) 109.0399 estimate D2E/DX2 ! ! A7 A(1,2,3) 102.4165 estimate D2E/DX2 ! ! A8 A(1,2,14) 107.5608 estimate D2E/DX2 ! ! A9 A(1,2,15) 120.1109 estimate D2E/DX2 ! ! A10 A(3,2,14) 107.1628 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.2779 estimate D2E/DX2 ! ! A12 A(14,2,15) 109.4948 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.6806 estimate D2E/DX2 ! ! A14 A(3,4,5) 106.6942 estimate D2E/DX2 ! ! A15 A(3,4,6) 109.8321 estimate D2E/DX2 ! ! A16 A(3,4,10) 108.9835 estimate D2E/DX2 ! ! A17 A(5,4,6) 109.4993 estimate D2E/DX2 ! ! A18 A(5,4,10) 110.3491 estimate D2E/DX2 ! ! A19 A(6,4,10) 111.3691 estimate D2E/DX2 ! ! A20 A(1,5,4) 107.771 estimate D2E/DX2 ! ! A21 A(4,6,7) 111.0985 estimate D2E/DX2 ! ! A22 A(4,6,8) 111.0743 estimate D2E/DX2 ! ! A23 A(4,6,9) 111.1818 estimate D2E/DX2 ! ! A24 A(7,6,8) 107.9203 estimate D2E/DX2 ! ! A25 A(7,6,9) 107.6477 estimate D2E/DX2 ! ! A26 A(8,6,9) 107.7578 estimate D2E/DX2 ! ! A27 A(4,10,11) 111.3554 estimate D2E/DX2 ! ! A28 A(4,10,12) 111.1724 estimate D2E/DX2 ! ! A29 A(4,10,13) 110.7572 estimate D2E/DX2 ! ! A30 A(11,10,12) 107.8736 estimate D2E/DX2 ! ! A31 A(11,10,13) 107.4995 estimate D2E/DX2 ! ! A32 A(12,10,13) 108.0251 estimate D2E/DX2 ! ! A33 A(2,15,16) 123.2915 estimate D2E/DX2 ! ! A34 A(2,15,20) 118.9265 estimate D2E/DX2 ! ! A35 A(16,15,20) 117.7812 estimate D2E/DX2 ! ! A36 A(15,16,17) 121.2236 estimate D2E/DX2 ! ! A37 A(15,16,25) 120.8369 estimate D2E/DX2 ! ! A38 A(17,16,25) 117.9396 estimate D2E/DX2 ! ! A39 A(16,17,18) 120.1368 estimate D2E/DX2 ! ! A40 A(16,17,24) 120.161 estimate D2E/DX2 ! ! A41 A(18,17,24) 119.7022 estimate D2E/DX2 ! ! A42 A(17,18,19) 119.447 estimate D2E/DX2 ! ! A43 A(17,18,23) 120.3569 estimate D2E/DX2 ! ! A44 A(19,18,23) 120.1961 estimate D2E/DX2 ! ! A45 A(18,19,20) 119.9495 estimate D2E/DX2 ! ! A46 A(18,19,22) 119.8306 estimate D2E/DX2 ! ! A47 A(20,19,22) 120.2196 estimate D2E/DX2 ! ! A48 A(15,20,19) 121.4594 estimate D2E/DX2 ! ! A49 A(15,20,21) 119.7806 estimate D2E/DX2 ! ! A50 A(19,20,21) 118.76 estimate D2E/DX2 ! ! A51 A(1,27,28) 120.6735 estimate D2E/DX2 ! ! A52 A(1,27,32) 121.6805 estimate D2E/DX2 ! ! A53 A(28,27,32) 117.6435 estimate D2E/DX2 ! ! A54 A(27,28,29) 121.2883 estimate D2E/DX2 ! ! A55 A(27,28,37) 120.2707 estimate D2E/DX2 ! ! A56 A(29,28,37) 118.4408 estimate D2E/DX2 ! ! A57 A(28,29,30) 120.2015 estimate D2E/DX2 ! ! A58 A(28,29,36) 120.1581 estimate D2E/DX2 ! ! A59 A(30,29,36) 119.6398 estimate D2E/DX2 ! ! A60 A(29,30,31) 119.3083 estimate D2E/DX2 ! ! A61 A(29,30,35) 120.3597 estimate D2E/DX2 ! ! A62 A(31,30,35) 120.3317 estimate D2E/DX2 ! ! A63 A(30,31,32) 119.9983 estimate D2E/DX2 ! ! A64 A(30,31,34) 119.8933 estimate D2E/DX2 ! ! A65 A(32,31,34) 120.1082 estimate D2E/DX2 ! ! A66 A(27,32,31) 121.5499 estimate D2E/DX2 ! ! A67 A(27,32,33) 120.7171 estimate D2E/DX2 ! ! A68 A(31,32,33) 117.7329 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -38.0283 estimate D2E/DX2 ! ! D2 D(5,1,2,14) 74.7148 estimate D2E/DX2 ! ! D3 D(5,1,2,15) -159.2582 estimate D2E/DX2 ! ! D4 D(26,1,2,3) 75.0541 estimate D2E/DX2 ! ! D5 D(26,1,2,14) -172.2028 estimate D2E/DX2 ! ! D6 D(26,1,2,15) -46.1758 estimate D2E/DX2 ! ! D7 D(27,1,2,3) -158.3122 estimate D2E/DX2 ! ! D8 D(27,1,2,14) -45.5691 estimate D2E/DX2 ! ! D9 D(27,1,2,15) 80.4579 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 33.3455 estimate D2E/DX2 ! ! D11 D(26,1,5,4) -84.3506 estimate D2E/DX2 ! ! D12 D(27,1,5,4) 156.752 estimate D2E/DX2 ! ! D13 D(2,1,27,28) 147.8184 estimate D2E/DX2 ! ! D14 D(2,1,27,32) -32.7636 estimate D2E/DX2 ! ! D15 D(5,1,27,28) 33.7025 estimate D2E/DX2 ! ! D16 D(5,1,27,32) -146.8795 estimate D2E/DX2 ! ! D17 D(26,1,27,28) -83.7228 estimate D2E/DX2 ! ! D18 D(26,1,27,32) 95.6952 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 29.2556 estimate D2E/DX2 ! ! D20 D(14,2,3,4) -83.7822 estimate D2E/DX2 ! ! D21 D(15,2,3,4) 157.6601 estimate D2E/DX2 ! ! D22 D(1,2,15,16) 21.014 estimate D2E/DX2 ! ! D23 D(1,2,15,20) -159.3274 estimate D2E/DX2 ! ! D24 D(3,2,15,16) -96.7714 estimate D2E/DX2 ! ! D25 D(3,2,15,20) 82.8872 estimate D2E/DX2 ! ! D26 D(14,2,15,16) 146.1347 estimate D2E/DX2 ! ! D27 D(14,2,15,20) -34.2066 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -9.3401 estimate D2E/DX2 ! ! D29 D(2,3,4,6) 109.255 estimate D2E/DX2 ! ! D30 D(2,3,4,10) -128.4896 estimate D2E/DX2 ! ! D31 D(3,4,5,1) -16.7293 estimate D2E/DX2 ! ! D32 D(6,4,5,1) -135.5416 estimate D2E/DX2 ! ! D33 D(10,4,5,1) 101.5289 estimate D2E/DX2 ! ! D34 D(3,4,6,7) 62.9121 estimate D2E/DX2 ! ! D35 D(3,4,6,8) -176.9472 estimate D2E/DX2 ! ! D36 D(3,4,6,9) -56.9561 estimate D2E/DX2 ! ! D37 D(5,4,6,7) 179.7627 estimate D2E/DX2 ! ! D38 D(5,4,6,8) -60.0966 estimate D2E/DX2 ! ! D39 D(5,4,6,9) 59.8945 estimate D2E/DX2 ! ! D40 D(10,4,6,7) -57.915 estimate D2E/DX2 ! ! D41 D(10,4,6,8) 62.2257 estimate D2E/DX2 ! ! D42 D(10,4,6,9) -177.7831 estimate D2E/DX2 ! ! D43 D(3,4,10,11) 60.1663 estimate D2E/DX2 ! ! D44 D(3,4,10,12) -179.5128 estimate D2E/DX2 ! ! D45 D(3,4,10,13) -59.4026 estimate D2E/DX2 ! ! D46 D(5,4,10,11) -56.6797 estimate D2E/DX2 ! ! D47 D(5,4,10,12) 63.6412 estimate D2E/DX2 ! ! D48 D(5,4,10,13) -176.2486 estimate D2E/DX2 ! ! D49 D(6,4,10,11) -178.5105 estimate D2E/DX2 ! ! D50 D(6,4,10,12) -58.1896 estimate D2E/DX2 ! ! D51 D(6,4,10,13) 61.9206 estimate D2E/DX2 ! ! D52 D(2,15,16,17) -179.7123 estimate D2E/DX2 ! ! D53 D(2,15,16,25) 0.2259 estimate D2E/DX2 ! ! D54 D(20,15,16,17) 0.6254 estimate D2E/DX2 ! ! D55 D(20,15,16,25) -179.4364 estimate D2E/DX2 ! ! D56 D(2,15,20,19) 179.8845 estimate D2E/DX2 ! ! D57 D(2,15,20,21) -0.0772 estimate D2E/DX2 ! ! D58 D(16,15,20,19) -0.438 estimate D2E/DX2 ! ! D59 D(16,15,20,21) 179.6003 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -0.505 estimate D2E/DX2 ! ! D61 D(15,16,17,24) 179.6006 estimate D2E/DX2 ! ! D62 D(25,16,17,18) 179.555 estimate D2E/DX2 ! ! D63 D(25,16,17,24) -0.3394 estimate D2E/DX2 ! ! D64 D(16,17,18,19) 0.1754 estimate D2E/DX2 ! ! D65 D(16,17,18,23) -179.8255 estimate D2E/DX2 ! ! D66 D(24,17,18,19) -179.9297 estimate D2E/DX2 ! ! D67 D(24,17,18,23) 0.0694 estimate D2E/DX2 ! ! D68 D(17,18,19,20) 0.01 estimate D2E/DX2 ! ! D69 D(17,18,19,22) -179.7855 estimate D2E/DX2 ! ! D70 D(23,18,19,20) -179.989 estimate D2E/DX2 ! ! D71 D(23,18,19,22) 0.2154 estimate D2E/DX2 ! ! D72 D(18,19,20,15) 0.1278 estimate D2E/DX2 ! ! D73 D(18,19,20,21) -179.9102 estimate D2E/DX2 ! ! D74 D(22,19,20,15) 179.9225 estimate D2E/DX2 ! ! D75 D(22,19,20,21) -0.1154 estimate D2E/DX2 ! ! D76 D(1,27,28,29) -179.3952 estimate D2E/DX2 ! ! D77 D(1,27,28,37) 0.4736 estimate D2E/DX2 ! ! D78 D(32,27,28,29) 1.1638 estimate D2E/DX2 ! ! D79 D(32,27,28,37) -178.9673 estimate D2E/DX2 ! ! D80 D(1,27,32,31) 179.7139 estimate D2E/DX2 ! ! D81 D(1,27,32,33) -0.3839 estimate D2E/DX2 ! ! D82 D(28,27,32,31) -0.8511 estimate D2E/DX2 ! ! D83 D(28,27,32,33) 179.051 estimate D2E/DX2 ! ! D84 D(27,28,29,30) -0.6409 estimate D2E/DX2 ! ! D85 D(27,28,29,36) 179.6421 estimate D2E/DX2 ! ! D86 D(37,28,29,30) 179.488 estimate D2E/DX2 ! ! D87 D(37,28,29,36) -0.2291 estimate D2E/DX2 ! ! D88 D(28,29,30,31) -0.2327 estimate D2E/DX2 ! ! D89 D(28,29,30,35) 179.9844 estimate D2E/DX2 ! ! D90 D(36,29,30,31) 179.4859 estimate D2E/DX2 ! ! D91 D(36,29,30,35) -0.297 estimate D2E/DX2 ! ! D92 D(29,30,31,32) 0.5415 estimate D2E/DX2 ! ! D93 D(29,30,31,34) -179.5828 estimate D2E/DX2 ! ! D94 D(35,30,31,32) -179.6755 estimate D2E/DX2 ! ! D95 D(35,30,31,34) 0.2002 estimate D2E/DX2 ! ! D96 D(30,31,32,27) 0.011 estimate D2E/DX2 ! ! D97 D(30,31,32,33) -179.894 estimate D2E/DX2 ! ! D98 D(34,31,32,27) -179.8645 estimate D2E/DX2 ! ! D99 D(34,31,32,33) 0.2306 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 216 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533390 3 8 0 1.379271 0.000000 1.837058 4 6 0 2.054505 0.661435 0.776635 5 8 0 1.097511 0.858343 -0.257357 6 6 0 2.575720 2.025091 1.260171 7 1 0 3.325443 1.901891 2.074839 8 1 0 3.061381 2.585616 0.429448 9 1 0 1.746829 2.655414 1.656428 10 6 0 3.202588 -0.233111 0.279512 11 1 0 2.821908 -1.210873 -0.095594 12 1 0 3.763592 0.255782 -0.548915 13 1 0 3.921463 -0.447250 1.103385 14 1 0 -0.412393 0.983779 1.870970 15 6 0 -0.680810 -1.122828 2.294903 16 6 0 -0.940340 -2.328951 1.757049 17 6 0 -1.550408 -3.291224 2.467560 18 6 0 -1.905127 -3.065574 3.741050 19 6 0 -1.648537 -1.871845 4.295183 20 6 0 -1.041891 -0.915863 3.575525 21 1 0 -0.838829 0.058825 4.051609 22 1 0 -1.934672 -1.680395 5.344366 23 1 0 -2.404344 -3.855176 4.329505 24 1 0 -1.760689 -4.272134 2.006753 25 1 0 -0.658348 -2.555669 0.717346 26 1 0 0.265600 -0.994990 -0.431139 27 6 0 -1.269832 0.505014 -0.664191 28 6 0 -1.217822 1.148132 -1.846034 29 6 0 -2.330338 1.609880 -2.437820 30 6 0 -3.527780 1.425185 -1.861450 31 6 0 -3.599954 0.771525 -0.692829 32 6 0 -2.480966 0.319559 -0.106873 33 1 0 -2.583596 -0.213502 0.850780 34 1 0 -4.581538 0.607994 -0.213173 35 1 0 -4.444616 1.804160 -2.345847 36 1 0 -2.265477 2.139520 -3.403599 37 1 0 -0.249404 1.308616 -2.349739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533390 0.000000 3 O 2.297209 1.412304 0.000000 4 C 2.293828 2.287174 1.420540 0.000000 5 O 1.416868 2.268933 2.280946 1.422585 0.000000 6 C 3.510464 3.287853 2.421835 1.537866 2.418532 7 H 4.356687 3.868970 2.731541 2.199852 3.389958 8 H 4.030123 4.156459 3.390615 2.199275 2.704064 9 H 3.584186 3.180845 2.686811 2.201057 2.704376 10 C 3.223203 3.447191 2.409311 1.537998 2.431224 11 H 3.072217 3.476056 2.698622 2.203458 2.698401 12 H 3.812002 4.308833 3.382792 2.200595 2.748832 13 H 4.098214 3.970240 2.683477 2.195787 3.395717 14 H 2.153699 1.118861 2.044268 2.717915 2.612531 15 C 2.644017 1.517942 2.390460 3.601483 3.688020 16 C 3.065204 2.521562 3.288010 4.344274 4.285966 17 C 4.395995 3.756141 4.451147 5.610538 5.626326 18 C 5.198337 4.230959 4.879570 6.193306 6.356116 19 C 4.966898 3.721422 4.325946 5.701773 5.976648 20 C 3.835195 2.468736 3.118188 4.461986 4.734536 21 H 4.137950 2.654905 3.134910 4.411346 4.791224 22 H 5.926967 4.592410 5.109517 6.500914 6.857013 23 H 6.275975 5.334933 5.948984 7.273513 7.451144 24 H 5.037679 4.644914 5.304647 6.356807 6.294227 25 H 2.734859 2.762389 3.455010 4.208663 3.960879 26 H 1.116436 2.218090 2.715693 2.720780 2.038901 27 C 1.519428 2.587831 3.678183 3.626522 2.427893 28 C 2.491814 3.771180 4.650620 4.221775 2.822877 29 C 3.736998 4.877776 5.884513 5.518978 4.131510 30 C 4.235727 5.099149 6.307874 6.221311 4.928260 31 C 3.746322 4.302437 5.638108 5.843317 4.718405 32 C 2.503743 2.991283 4.333868 4.633353 3.621937 33 H 2.728439 2.680766 4.089333 4.720486 3.990910 34 H 4.626618 4.940712 6.332800 6.709668 5.684736 35 H 5.339720 6.169123 7.393873 7.300294 5.997627 36 H 4.614588 5.838132 6.732475 6.190423 4.780161 37 H 2.701102 4.105285 4.679138 3.937138 2.528832 6 7 8 9 10 6 C 0.000000 7 H 1.113979 0.000000 8 H 1.113622 1.801256 0.000000 9 H 1.114175 1.798579 1.799555 0.000000 10 C 2.540499 2.792226 2.826242 3.515495 0.000000 11 H 3.517125 3.828006 3.840097 4.378761 1.114289 12 H 2.795405 3.128217 2.622675 3.832637 1.113567 13 H 2.819234 2.611021 3.223695 3.829023 1.114182 14 H 3.222767 3.854337 4.087906 2.739094 4.132995 15 C 4.645972 5.024681 5.588960 4.536100 4.464771 16 C 5.618474 6.016471 6.475281 5.663471 4.872321 17 C 6.837100 7.134186 7.743368 6.847789 6.060577 18 C 7.221331 7.403434 8.220028 7.100151 6.789245 19 C 6.499367 6.626575 7.549583 6.244007 6.507264 20 C 5.205496 5.409751 6.244598 4.920764 5.417145 21 H 4.828817 4.964441 5.892059 4.377762 5.535973 22 H 7.124249 7.154817 8.204623 6.778908 7.357910 23 H 8.294540 8.429579 9.304214 8.171007 7.807656 24 H 7.682244 7.999498 8.530474 7.772795 6.628061 25 H 5.633580 6.130516 6.352329 5.815681 4.526898 26 H 4.161499 4.902498 4.623607 4.458411 3.116310 27 C 4.560929 5.529024 4.927916 4.371469 4.630113 28 C 4.980816 6.048360 5.055270 4.829937 5.095665 29 C 6.157673 7.241355 6.184167 5.871908 6.433800 30 C 6.881651 7.917594 7.071907 6.458362 7.254759 31 C 6.597317 7.543132 6.994556 6.136460 6.944733 32 C 5.508876 6.401409 6.011677 5.141955 5.723419 33 H 5.638922 6.394525 6.314931 5.256646 5.814350 34 H 7.443471 8.332438 7.920743 6.909094 7.844923 35 H 7.895397 8.940126 8.040705 7.421377 8.338029 36 H 6.723171 7.831229 6.577741 6.478319 7.006741 37 H 4.639624 5.719126 4.507317 4.674204 4.605012 11 12 13 14 15 11 H 0.000000 12 H 1.800929 0.000000 13 H 1.797134 1.802574 0.000000 14 H 4.375452 4.881053 4.628103 0.000000 15 C 4.241611 5.453492 4.801774 2.165539 0.000000 16 C 4.340149 5.841685 5.254065 3.356469 1.345873 17 C 5.478574 7.065336 6.315895 4.463927 2.342638 18 C 6.364324 7.846629 6.911009 4.703478 2.713771 19 C 6.300848 7.568568 6.575861 3.944547 2.344919 20 C 5.337892 6.440219 5.564706 2.628767 1.346553 21 H 5.675599 6.510445 5.622145 2.406776 2.123038 22 H 7.241456 8.423169 7.334909 4.634613 3.343991 23 H 7.340814 8.873691 7.876397 5.781673 3.817839 24 H 5.898422 7.586247 6.908882 5.427795 3.341750 25 H 3.818577 5.390847 5.056592 3.730822 2.131249 26 H 2.587259 3.716753 4.002513 3.110451 2.888484 27 C 4.473243 5.040909 5.566028 2.718724 3.428272 28 C 4.994834 5.224298 6.136494 3.806816 4.753209 29 C 6.323631 6.522080 7.473749 4.757750 5.708529 30 C 7.098281 7.500291 8.233315 4.881745 5.645607 31 C 6.747363 7.382988 7.828378 4.096176 4.586558 32 C 5.519314 6.260509 6.560778 2.938034 3.330101 33 H 5.577620 6.516607 6.514156 2.681117 2.555966 34 H 7.624508 8.359305 8.668788 4.676178 4.949937 35 H 8.182692 8.544070 9.325091 5.891808 6.653575 36 H 6.931776 6.931621 8.079759 5.708830 6.754777 37 H 4.567489 4.522783 5.692386 4.236328 5.260298 16 17 18 19 20 16 C 0.000000 17 C 1.342750 0.000000 18 C 2.325873 1.341089 0.000000 19 C 2.674437 2.316133 1.340855 0.000000 20 C 2.305208 2.669928 2.322463 1.341577 0.000000 21 H 3.313123 3.773378 3.315918 2.107711 1.103588 22 H 3.778646 3.319404 2.119013 1.104225 2.123763 23 H 3.330195 2.124638 1.104069 2.122739 3.326308 24 H 2.123979 1.103968 2.117648 3.318264 3.773893 25 H 1.100864 2.097632 3.310173 3.774786 3.317417 26 H 2.832298 4.119834 5.138729 5.174062 4.215347 27 C 3.741968 4.929301 5.706036 5.512555 4.477280 28 C 5.014908 6.198837 7.031587 6.857137 5.803820 29 C 5.919748 6.977955 7.760097 7.610558 6.648293 30 C 5.820818 6.700361 7.361245 7.232295 6.420347 31 C 4.763234 5.540273 6.103691 5.972914 5.254504 32 C 3.586411 4.531159 5.157250 4.987313 4.142133 33 H 2.827851 3.626820 4.116831 3.935524 3.208489 34 H 5.075997 5.619429 6.024464 5.922616 5.404210 35 H 6.796787 7.583420 8.198392 8.089151 7.351171 36 H 6.953813 8.029621 8.846969 8.703041 7.716262 37 H 5.529466 6.786568 7.679367 7.498527 6.378487 21 22 23 24 25 21 H 0.000000 22 H 2.428370 0.000000 23 H 4.224626 2.445446 0.000000 24 H 4.877342 4.229308 2.446083 0.000000 25 H 4.240927 4.878978 4.217216 2.413291 0.000000 26 H 4.735538 6.218315 6.162223 4.559478 2.146723 27 C 4.756428 6.428125 6.725724 5.495090 3.413259 28 C 6.009360 7.759916 8.036056 6.672177 4.538951 29 C 6.836889 8.458421 8.698793 7.394377 5.486568 30 C 6.637896 8.006648 8.214149 7.109504 5.543558 31 C 5.535471 6.725534 6.932509 6.009087 4.659599 32 C 4.478568 5.832175 6.092269 5.105865 3.502601 33 H 3.655636 4.771289 5.039390 4.299528 3.034820 34 H 5.700686 6.567258 6.730229 6.058128 5.125042 35 H 7.548201 8.808026 8.986162 7.941658 6.536597 36 H 7.870498 9.551339 9.785528 8.404524 6.450571 37 H 6.548790 8.424582 8.713255 7.239322 4.950450 26 27 28 29 30 26 H 0.000000 27 C 2.159137 0.000000 28 C 2.965711 1.346499 0.000000 29 C 4.189392 2.343323 1.342056 0.000000 30 C 4.721522 2.716335 2.326565 1.341709 0.000000 31 C 4.258117 2.345489 2.673250 2.315115 1.340953 32 C 3.062158 1.346047 2.303637 2.668507 2.323094 33 H 3.220552 2.130112 3.315447 3.768787 3.306504 34 H 5.109972 3.343863 3.777905 3.319749 2.120147 35 H 5.804092 3.820341 3.330524 2.125177 1.104016 36 H 5.006698 3.341748 2.122838 1.103383 2.117052 37 H 3.041851 2.127939 1.103317 2.104472 3.316590 31 32 33 34 35 31 C 0.000000 32 C 1.341548 0.000000 33 H 2.094276 1.100812 0.000000 34 H 1.104681 2.122946 2.408034 0.000000 35 H 2.124208 3.327607 4.213405 2.449052 0.000000 36 H 3.316702 3.771882 4.872130 4.229483 2.445394 37 H 3.776242 3.314898 4.243656 4.880899 4.224380 36 37 36 H 0.000000 37 H 2.421895 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.720223 0.479070 0.487108 2 6 0 -0.516985 0.574043 -0.413770 3 8 0 -0.876995 1.934326 -0.292826 4 6 0 0.309145 2.673603 -0.038904 5 8 0 1.338367 1.722918 0.207368 6 6 0 0.673085 3.516076 -1.272929 7 1 0 -0.118789 4.268104 -1.492793 8 1 0 1.630680 4.062589 -1.116436 9 1 0 0.791120 2.875697 -2.177014 10 6 0 0.091349 3.558969 1.199696 11 1 0 -0.146104 2.946373 2.099687 12 1 0 0.998917 4.162848 1.427035 13 1 0 -0.758564 4.261183 1.038624 14 1 0 -0.179614 0.414323 -1.468530 15 6 0 -1.731332 -0.292568 -0.133601 16 6 0 -1.981130 -0.848588 1.066322 17 6 0 -3.066323 -1.613576 1.266645 18 6 0 -3.932286 -1.829130 0.265563 19 6 0 -3.702626 -1.277738 -0.934901 20 6 0 -2.613447 -0.518055 -1.125688 21 1 0 -2.444456 -0.072645 -2.121157 22 1 0 -4.413329 -1.448145 -1.762654 23 1 0 -4.827254 -2.455168 0.427044 24 1 0 -3.250676 -2.066455 2.256422 25 1 0 -1.298358 -0.689527 1.915101 26 1 0 0.464021 0.487713 1.573715 27 6 0 1.657352 -0.683929 0.208031 28 6 0 2.982707 -0.562423 0.412305 29 6 0 3.822997 -1.577628 0.158562 30 6 0 3.349773 -2.747948 -0.295965 31 6 0 2.030601 -2.892247 -0.488629 32 6 0 1.200198 -1.868915 -0.237682 33 1 0 0.124316 -2.028877 -0.407026 34 1 0 1.629792 -3.853871 -0.855986 35 1 0 4.038691 -3.584734 -0.505803 36 1 0 4.906583 -1.455671 0.327150 37 1 0 3.402237 0.384223 0.793308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4351639 0.3430090 0.2164462 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1424.1587420350 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 3.07D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.049850574 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0077 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15067 -19.14754 -10.28807 -10.24350 -10.24228 Alpha occ. eigenvalues -- -10.18735 -10.18385 -10.18193 -10.18151 -10.18090 Alpha occ. eigenvalues -- -10.18054 -10.18003 -10.17856 -10.17843 -10.17548 Alpha occ. eigenvalues -- -10.17488 -10.17426 -10.17404 -10.17273 -1.09188 Alpha occ. eigenvalues -- -0.99604 -0.88575 -0.87810 -0.81172 -0.76697 Alpha occ. eigenvalues -- -0.75877 -0.75628 -0.75092 -0.69409 -0.68713 Alpha occ. eigenvalues -- -0.64970 -0.61430 -0.60604 -0.59501 -0.58011 Alpha occ. eigenvalues -- -0.56701 -0.53254 -0.52711 -0.51170 -0.47690 Alpha occ. eigenvalues -- -0.46412 -0.45842 -0.45698 -0.44052 -0.43529 Alpha occ. eigenvalues -- -0.43020 -0.42294 -0.41791 -0.41522 -0.41034 Alpha occ. eigenvalues -- -0.38917 -0.38625 -0.38088 -0.37621 -0.36986 Alpha occ. eigenvalues -- -0.36579 -0.35812 -0.34362 -0.34046 -0.33713 Alpha occ. eigenvalues -- -0.32925 -0.32149 -0.26853 -0.26177 -0.25813 Alpha occ. eigenvalues -- -0.25393 -0.24988 -0.24372 Alpha virt. eigenvalues -- 0.00018 0.00591 0.01135 0.01723 0.08020 Alpha virt. eigenvalues -- 0.09091 0.09527 0.10019 0.11601 0.12544 Alpha virt. eigenvalues -- 0.14262 0.14539 0.14845 0.15832 0.15968 Alpha virt. eigenvalues -- 0.16502 0.16845 0.17986 0.18922 0.19234 Alpha virt. eigenvalues -- 0.19472 0.19586 0.19903 0.20822 0.21330 Alpha virt. eigenvalues -- 0.22163 0.23998 0.24730 0.26178 0.26920 Alpha virt. eigenvalues -- 0.28077 0.29444 0.30061 0.32911 0.33461 Alpha virt. eigenvalues -- 0.33596 0.35636 0.36094 0.36841 0.38207 Alpha virt. eigenvalues -- 0.40200 0.46371 0.50203 0.51339 0.51483 Alpha virt. eigenvalues -- 0.52416 0.52849 0.54469 0.54580 0.56312 Alpha virt. eigenvalues -- 0.56756 0.57222 0.57937 0.58729 0.58943 Alpha virt. eigenvalues -- 0.59761 0.60290 0.60356 0.60708 0.61020 Alpha virt. eigenvalues -- 0.61137 0.61878 0.62144 0.62518 0.62657 Alpha virt. eigenvalues -- 0.63022 0.63299 0.63550 0.64867 0.66128 Alpha virt. eigenvalues -- 0.67039 0.67141 0.68193 0.68254 0.69253 Alpha virt. eigenvalues -- 0.70667 0.74268 0.75090 0.76357 0.78573 Alpha virt. eigenvalues -- 0.79827 0.80287 0.81479 0.81934 0.82876 Alpha virt. eigenvalues -- 0.83032 0.83602 0.83920 0.84648 0.85483 Alpha virt. eigenvalues -- 0.86099 0.87234 0.88144 0.88961 0.89235 Alpha virt. eigenvalues -- 0.90017 0.90470 0.91352 0.92063 0.92954 Alpha virt. eigenvalues -- 0.95012 0.96310 0.97487 0.97787 0.98365 Alpha virt. eigenvalues -- 0.99075 0.99929 1.00638 1.02354 1.05370 Alpha virt. eigenvalues -- 1.07422 1.09887 1.12004 1.12417 1.13272 Alpha virt. eigenvalues -- 1.15085 1.16705 1.17650 1.19893 1.20752 Alpha virt. eigenvalues -- 1.21911 1.22866 1.23430 1.23951 1.25466 Alpha virt. eigenvalues -- 1.25592 1.29184 1.34619 1.35345 1.38951 Alpha virt. eigenvalues -- 1.40372 1.42973 1.43189 1.44028 1.46702 Alpha virt. eigenvalues -- 1.47620 1.48845 1.49656 1.50182 1.51103 Alpha virt. eigenvalues -- 1.51295 1.52298 1.53008 1.53302 1.55189 Alpha virt. eigenvalues -- 1.57186 1.57358 1.63315 1.68098 1.71762 Alpha virt. eigenvalues -- 1.72923 1.73652 1.79989 1.80259 1.81011 Alpha virt. eigenvalues -- 1.82926 1.84132 1.85516 1.87856 1.88615 Alpha virt. eigenvalues -- 1.90327 1.90781 1.91338 1.92381 1.93779 Alpha virt. eigenvalues -- 1.95247 1.96492 1.97190 1.97718 1.99370 Alpha virt. eigenvalues -- 2.00192 2.03665 2.06568 2.10923 2.12260 Alpha virt. eigenvalues -- 2.12806 2.14118 2.15006 2.17245 2.18165 Alpha virt. eigenvalues -- 2.18395 2.18678 2.19104 2.19749 2.20304 Alpha virt. eigenvalues -- 2.21937 2.22527 2.23308 2.24746 2.24947 Alpha virt. eigenvalues -- 2.25462 2.28608 2.30884 2.32269 2.34871 Alpha virt. eigenvalues -- 2.35664 2.36092 2.36642 2.37161 2.38976 Alpha virt. eigenvalues -- 2.41682 2.42555 2.44431 2.51144 2.53598 Alpha virt. eigenvalues -- 2.58372 2.60747 2.62161 2.62241 2.63358 Alpha virt. eigenvalues -- 2.64716 2.67162 2.75322 2.75920 2.76613 Alpha virt. eigenvalues -- 2.77278 2.79100 2.80159 2.81105 2.82552 Alpha virt. eigenvalues -- 2.82987 2.84469 2.85356 2.87368 2.89682 Alpha virt. eigenvalues -- 2.91834 2.97133 2.98055 3.04507 3.08422 Alpha virt. eigenvalues -- 3.17179 3.20087 3.56403 3.57096 4.02552 Alpha virt. eigenvalues -- 4.08315 4.12917 4.13343 4.13565 4.13650 Alpha virt. eigenvalues -- 4.17193 4.21700 4.29452 4.30298 4.34313 Alpha virt. eigenvalues -- 4.35511 4.37119 4.40111 4.48247 4.62536 Alpha virt. eigenvalues -- 4.66425 4.76660 4.79326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090086 0.291381 -0.035724 -0.050119 0.189820 0.005509 2 C 0.291381 5.058311 0.208739 -0.042885 -0.032113 -0.002019 3 O -0.035724 0.208739 8.386599 0.205162 -0.046075 -0.048581 4 C -0.050119 -0.042885 0.205162 4.456021 0.213938 0.383996 5 O 0.189820 -0.032113 -0.046075 0.213938 8.378662 -0.052951 6 C 0.005509 -0.002019 -0.048581 0.383996 -0.052951 5.202531 7 H -0.000211 0.000152 -0.000784 -0.022731 0.003049 0.353968 8 H -0.000084 -0.000075 0.003338 -0.020266 0.000289 0.347040 9 H 0.000174 0.000953 -0.001458 -0.019533 0.000458 0.355937 10 C -0.003154 0.003395 -0.056365 0.380010 -0.048631 -0.098008 11 H 0.001301 0.000267 0.000241 -0.020169 -0.002331 0.005042 12 H 0.000219 -0.000148 0.003258 -0.023198 -0.000510 0.000539 13 H -0.000007 -0.000096 0.000418 -0.019843 0.003276 -0.000087 14 H -0.069677 0.349508 -0.052932 0.000609 -0.001027 0.002750 15 C -0.003547 0.308290 -0.047326 0.006125 0.003699 -0.000527 16 C -0.011518 -0.065013 0.000694 0.000259 0.000017 0.000004 17 C 0.000101 0.008420 -0.000023 0.000004 -0.000002 0.000000 18 C 0.000015 0.000439 0.000010 0.000000 0.000000 0.000000 19 C -0.000222 0.007380 -0.000003 0.000010 0.000001 0.000000 20 C 0.006124 -0.045778 0.001777 -0.000377 -0.000074 0.000003 21 H 0.000220 -0.010735 0.000760 -0.000087 0.000000 0.000002 22 H 0.000001 -0.000211 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000011 0.000000 0.000000 0.000000 0.000000 24 H -0.000003 -0.000210 0.000001 0.000000 0.000000 0.000000 25 H 0.003996 -0.014977 0.000390 -0.000090 -0.000136 -0.000001 26 H 0.339654 -0.050222 -0.001333 0.000634 -0.048450 -0.000289 27 C 0.316439 -0.016942 0.003037 0.005708 -0.035633 -0.000005 28 C -0.061124 0.006006 0.000026 -0.000459 -0.001402 0.000010 29 C 0.007227 -0.000108 0.000001 0.000001 0.000305 0.000000 30 C 0.000462 0.000020 0.000000 0.000000 -0.000003 0.000000 31 C 0.008984 0.000006 -0.000001 0.000003 -0.000060 0.000000 32 C -0.063823 -0.012582 0.000025 0.000025 0.002478 -0.000008 33 H -0.013410 0.000943 0.000092 -0.000034 0.000071 0.000002 34 H -0.000221 -0.000001 0.000000 0.000000 0.000000 0.000000 35 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000234 0.000001 0.000000 0.000000 0.000000 0.000000 37 H -0.013384 0.000346 0.000010 -0.000323 0.009398 0.000031 7 8 9 10 11 12 1 C -0.000211 -0.000084 0.000174 -0.003154 0.001301 0.000219 2 C 0.000152 -0.000075 0.000953 0.003395 0.000267 -0.000148 3 O -0.000784 0.003338 -0.001458 -0.056365 0.000241 0.003258 4 C -0.022731 -0.020266 -0.019533 0.380010 -0.020169 -0.023198 5 O 0.003049 0.000289 0.000458 -0.048631 -0.002331 -0.000510 6 C 0.353968 0.347040 0.355937 -0.098008 0.005042 0.000539 7 H 0.571296 -0.028909 -0.026302 0.000295 -0.000009 0.000234 8 H -0.028909 0.576041 -0.025883 0.000247 -0.000087 0.000617 9 H -0.026302 -0.025883 0.559790 0.005171 -0.000173 -0.000028 10 C 0.000295 0.000247 0.005171 5.213256 0.356334 0.350936 11 H -0.000009 -0.000087 -0.000173 0.356334 0.564099 -0.026395 12 H 0.000234 0.000617 -0.000028 0.350936 -0.026395 0.576385 13 H 0.000753 0.000206 -0.000089 0.347972 -0.026304 -0.028580 14 H 0.000099 -0.000225 0.000954 -0.000360 0.000035 0.000032 15 C 0.000013 0.000005 0.000036 0.000249 -0.000095 -0.000001 16 C 0.000001 0.000000 -0.000001 -0.000077 0.000054 0.000002 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000002 0.000000 0.000000 0.000017 -0.000001 0.000000 21 H 0.000002 0.000000 0.000016 0.000003 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 0.000014 0.000030 0.000000 26 H 0.000025 -0.000008 0.000028 0.003094 0.001813 0.000130 27 C 0.000003 -0.000029 -0.000041 -0.000379 0.000041 0.000007 28 C 0.000000 0.000006 -0.000001 0.000002 0.000007 -0.000003 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000003 0.000008 -0.000001 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000007 0.000001 0.000012 0.000007 0.000011 13 14 15 16 17 18 1 C -0.000007 -0.069677 -0.003547 -0.011518 0.000101 0.000015 2 C -0.000096 0.349508 0.308290 -0.065013 0.008420 0.000439 3 O 0.000418 -0.052932 -0.047326 0.000694 -0.000023 0.000010 4 C -0.019843 0.000609 0.006125 0.000259 0.000004 0.000000 5 O 0.003276 -0.001027 0.003699 0.000017 -0.000002 0.000000 6 C -0.000087 0.002750 -0.000527 0.000004 0.000000 0.000000 7 H 0.000753 0.000099 0.000013 0.000001 0.000000 0.000000 8 H 0.000206 -0.000225 0.000005 0.000000 0.000000 0.000000 9 H -0.000089 0.000954 0.000036 -0.000001 0.000000 0.000000 10 C 0.347972 -0.000360 0.000249 -0.000077 0.000000 0.000000 11 H -0.026304 0.000035 -0.000095 0.000054 0.000000 0.000000 12 H -0.028580 0.000032 -0.000001 0.000002 0.000000 0.000000 13 H 0.573141 -0.000007 -0.000039 0.000000 0.000000 0.000000 14 H -0.000007 0.669497 -0.040548 0.007647 -0.000146 -0.000018 15 C -0.000039 -0.040548 4.672984 0.547616 -0.012463 -0.043599 16 C 0.000000 0.007647 0.547616 5.003711 0.529916 -0.037383 17 C 0.000000 -0.000146 -0.012463 0.529916 4.843391 0.574792 18 C 0.000000 -0.000018 -0.043599 -0.037383 0.574792 4.813309 19 C 0.000000 0.000105 -0.011829 -0.059757 -0.026392 0.571682 20 C 0.000002 -0.013106 0.538168 -0.061050 -0.060148 -0.036348 21 H 0.000000 0.005857 -0.048428 0.007433 0.000605 0.005920 22 H 0.000000 -0.000004 0.004228 0.001264 0.005441 -0.045636 23 H 0.000000 0.000000 0.001114 0.005648 -0.044553 0.355637 24 H 0.000000 0.000004 0.003830 -0.039465 0.354210 -0.044702 25 H -0.000002 0.000166 -0.047434 0.350952 -0.047215 0.005938 26 H -0.000253 0.006046 -0.003717 0.001492 0.000132 0.000005 27 C 0.000003 0.006531 -0.010381 -0.001529 -0.000010 0.000000 28 C 0.000000 0.000512 -0.000467 -0.000042 0.000001 0.000000 29 C 0.000000 -0.000074 0.000008 0.000000 0.000000 0.000000 30 C 0.000000 0.000009 -0.000007 -0.000002 0.000000 0.000000 31 C 0.000000 -0.000437 0.000314 0.000143 -0.000003 -0.000002 32 C 0.000000 0.001003 0.000413 -0.001435 -0.000151 0.000043 33 H 0.000000 0.001181 0.005492 0.002504 -0.000188 -0.000111 34 H 0.000000 0.000002 0.000002 0.000003 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000024 -0.000010 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000222 0.006124 0.000220 0.000001 0.000000 -0.000003 2 C 0.007380 -0.045778 -0.010735 -0.000211 0.000011 -0.000210 3 O -0.000003 0.001777 0.000760 0.000000 0.000000 0.000001 4 C 0.000010 -0.000377 -0.000087 0.000000 0.000000 0.000000 5 O 0.000001 -0.000074 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000003 0.000002 0.000000 0.000000 0.000000 7 H 0.000000 -0.000002 0.000002 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000016 0.000000 0.000000 0.000000 10 C 0.000000 0.000017 0.000003 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 14 H 0.000105 -0.013106 0.005857 -0.000004 0.000000 0.000004 15 C -0.011829 0.538168 -0.048428 0.004228 0.001114 0.003830 16 C -0.059757 -0.061050 0.007433 0.001264 0.005648 -0.039465 17 C -0.026392 -0.060148 0.000605 0.005441 -0.044553 0.354210 18 C 0.571682 -0.036348 0.005920 -0.045636 0.355637 -0.044702 19 C 4.845844 0.530063 -0.048460 0.354303 -0.044933 0.005340 20 C 0.530063 4.986882 0.354681 -0.039433 0.005462 0.001363 21 H -0.048460 0.354681 0.610486 -0.007511 -0.000235 0.000026 22 H 0.354303 -0.039433 -0.007511 0.608318 -0.007305 -0.000247 23 H -0.044933 0.005462 -0.000235 -0.007305 0.611171 -0.007222 24 H 0.005340 0.001363 0.000026 -0.000247 -0.007222 0.607474 25 H 0.000637 0.007264 -0.000216 0.000027 -0.000239 -0.007374 26 H -0.000007 -0.000068 0.000010 0.000000 0.000000 0.000002 27 C 0.000009 -0.000012 -0.000035 0.000000 0.000000 0.000001 28 C 0.000000 0.000009 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C -0.000001 -0.000012 0.000000 0.000000 0.000000 0.000000 32 C -0.000002 -0.000906 -0.000008 -0.000001 0.000000 -0.000007 33 H -0.000103 0.002261 0.000086 0.000002 -0.000001 0.000013 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.003996 0.339654 0.316439 -0.061124 0.007227 0.000462 2 C -0.014977 -0.050222 -0.016942 0.006006 -0.000108 0.000020 3 O 0.000390 -0.001333 0.003037 0.000026 0.000001 0.000000 4 C -0.000090 0.000634 0.005708 -0.000459 0.000001 0.000000 5 O -0.000136 -0.048450 -0.035633 -0.001402 0.000305 -0.000003 6 C -0.000001 -0.000289 -0.000005 0.000010 0.000000 0.000000 7 H 0.000000 0.000025 0.000003 0.000000 0.000000 0.000000 8 H 0.000000 -0.000008 -0.000029 0.000006 0.000000 0.000000 9 H 0.000000 0.000028 -0.000041 -0.000001 0.000000 0.000000 10 C 0.000014 0.003094 -0.000379 0.000002 0.000000 0.000000 11 H 0.000030 0.001813 0.000041 0.000007 0.000000 0.000000 12 H 0.000000 0.000130 0.000007 -0.000003 0.000000 0.000000 13 H -0.000002 -0.000253 0.000003 0.000000 0.000000 0.000000 14 H 0.000166 0.006046 0.006531 0.000512 -0.000074 0.000009 15 C -0.047434 -0.003717 -0.010381 -0.000467 0.000008 -0.000007 16 C 0.350952 0.001492 -0.001529 -0.000042 0.000000 -0.000002 17 C -0.047215 0.000132 -0.000010 0.000001 0.000000 0.000000 18 C 0.005938 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.000637 -0.000007 0.000009 0.000000 0.000000 0.000000 20 C 0.007264 -0.000068 -0.000012 0.000009 0.000000 0.000000 21 H -0.000216 0.000010 -0.000035 0.000000 0.000000 0.000000 22 H 0.000027 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000239 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.007374 0.000002 0.000001 0.000000 0.000000 0.000000 25 H 0.613262 0.008095 -0.000590 -0.000040 -0.000001 0.000000 26 H 0.008095 0.643716 -0.035570 -0.006862 -0.000225 0.000040 27 C -0.000590 -0.035570 4.692987 0.534548 -0.013238 -0.044648 28 C -0.000040 -0.006862 0.534548 4.992058 0.528514 -0.034512 29 C -0.000001 -0.000225 -0.013238 0.528514 4.853692 0.569096 30 C 0.000000 0.000040 -0.044648 -0.034512 0.569096 4.818221 31 C -0.000027 -0.000359 -0.010308 -0.062726 -0.024934 0.574845 32 C 0.000586 0.002470 0.555442 -0.051581 -0.062482 -0.038243 33 H 0.000193 0.000648 -0.048770 0.007148 0.000687 0.005952 34 H 0.000000 0.000004 0.003856 0.001313 0.005381 -0.045450 35 H 0.000000 0.000000 0.001146 0.005444 -0.045503 0.354819 36 H 0.000000 0.000004 0.004271 -0.041144 0.355113 -0.046400 37 H 0.000001 0.000947 -0.046551 0.357540 -0.049095 0.005958 31 32 33 34 35 36 1 C 0.008984 -0.063823 -0.013410 -0.000221 0.000014 -0.000234 2 C 0.000006 -0.012582 0.000943 -0.000001 0.000000 0.000001 3 O -0.000001 0.000025 0.000092 0.000000 0.000000 0.000000 4 C 0.000003 0.000025 -0.000034 0.000000 0.000000 0.000000 5 O -0.000060 0.002478 0.000071 0.000000 0.000000 0.000000 6 C 0.000000 -0.000008 0.000002 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000008 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 12 H 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 -0.000437 0.001003 0.001181 0.000002 0.000000 0.000000 15 C 0.000314 0.000413 0.005492 0.000002 0.000000 0.000000 16 C 0.000143 -0.001435 0.002504 0.000003 0.000000 0.000000 17 C -0.000003 -0.000151 -0.000188 0.000000 0.000000 0.000000 18 C -0.000002 0.000043 -0.000111 0.000000 0.000000 0.000000 19 C -0.000001 -0.000002 -0.000103 0.000000 0.000000 0.000000 20 C -0.000012 -0.000906 0.002261 0.000000 0.000000 0.000000 21 H 0.000000 -0.000008 0.000086 0.000000 0.000000 0.000000 22 H 0.000000 -0.000001 0.000002 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 24 H 0.000000 -0.000007 0.000013 0.000000 0.000000 0.000000 25 H -0.000027 0.000586 0.000193 0.000000 0.000000 0.000000 26 H -0.000359 0.002470 0.000648 0.000004 0.000000 0.000004 27 C -0.010308 0.555442 -0.048770 0.003856 0.001146 0.004271 28 C -0.062726 -0.051581 0.007148 0.001313 0.005444 -0.041144 29 C -0.024934 -0.062482 0.000687 0.005381 -0.045503 0.355113 30 C 0.574845 -0.038243 0.005952 -0.045450 0.354819 -0.046400 31 C 4.847007 0.529447 -0.045258 0.353816 -0.044912 0.005521 32 C 0.529447 5.001847 0.348013 -0.039305 0.005851 0.001329 33 H -0.045258 0.348013 0.604578 -0.007370 -0.000243 0.000026 34 H 0.353816 -0.039305 -0.007370 0.611418 -0.007240 -0.000250 35 H -0.044912 0.005851 -0.000243 -0.007240 0.617138 -0.007413 36 H 0.005521 0.001329 0.000026 -0.000250 -0.007413 0.613404 37 H 0.000567 0.007269 -0.000204 0.000025 -0.000227 -0.007393 37 1 C -0.013384 2 C 0.000346 3 O 0.000010 4 C -0.000323 5 O 0.009398 6 C 0.000031 7 H 0.000000 8 H 0.000007 9 H 0.000001 10 C 0.000012 11 H 0.000007 12 H 0.000011 13 H 0.000000 14 H 0.000024 15 C -0.000010 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000001 26 H 0.000947 27 C -0.046551 28 C 0.357540 29 C -0.049095 30 C 0.005958 31 C 0.000567 32 C 0.007269 33 H -0.000204 34 H 0.000025 35 H -0.000227 36 H -0.007393 37 H 0.596754 Mulliken charges: 1 1 C 0.064733 2 C 0.049545 3 O -0.523972 4 C 0.567607 5 O -0.536063 6 C -0.454888 7 H 0.149058 8 H 0.147770 9 H 0.149989 10 C -0.454039 11 H 0.146293 12 H 0.146493 13 H 0.149538 14 H 0.125991 15 C 0.177830 16 C -0.182087 17 C -0.125720 18 C -0.119992 19 C -0.123664 20 C -0.176762 21 H 0.129610 22 H 0.126763 23 H 0.125444 24 H 0.126966 25 H 0.126791 26 H 0.138373 27 C 0.140641 28 C -0.172781 29 C -0.124366 30 C -0.120158 31 C -0.131611 32 C -0.185715 33 H 0.135798 34 H 0.124016 35 H 0.121126 36 H 0.123167 37 H 0.138278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.203106 2 C 0.175536 3 O -0.523972 4 C 0.567607 5 O -0.536063 6 C -0.008071 10 C -0.011716 15 C 0.177830 16 C -0.055297 17 C 0.001246 18 C 0.005451 19 C 0.003099 20 C -0.047152 27 C 0.140641 28 C -0.034503 29 C -0.001199 30 C 0.000969 31 C -0.007596 32 C -0.049917 Electronic spatial extent (au): = 5196.1286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4038 Y= -0.7834 Z= 0.1469 Tot= 0.8935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.7204 YY= -105.6133 ZZ= -107.8024 XY= 3.2316 XZ= 1.0292 YZ= 0.4618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0084 YY= 1.0987 ZZ= -1.0903 XY= 3.2316 XZ= 1.0292 YZ= 0.4618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6407 YYY= 25.9284 ZZZ= 0.9709 XYY= 6.7054 XXY= -25.4550 XXZ= -1.9278 XZZ= -12.8519 YZZ= 7.3024 YYZ= -3.9502 XYZ= 5.2661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3424.9629 YYYY= -2746.1988 ZZZZ= -548.7099 XXXY= 51.4320 XXXZ= 42.2516 YYYX= -15.7454 YYYZ= 17.1457 ZZZX= 5.8975 ZZZY= -11.3913 XXYY= -1028.8773 XXZZ= -695.6119 YYZZ= -577.5575 XXYZ= 2.5852 YYXZ= -25.2525 ZZXY= 25.6245 N-N= 1.424158742035D+03 E-N=-4.728590933483D+03 KE= 8.029002715749D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.004550079 -0.009913858 -0.005459889 2 6 -0.011417088 0.005989319 0.006233204 3 8 0.010522602 -0.006816527 0.003082565 4 6 0.018054602 0.004911730 -0.000525009 5 8 0.002655390 0.010626819 -0.004727440 6 6 0.001840397 0.012452836 0.001827077 7 1 -0.008305047 -0.001273088 -0.009315761 8 1 -0.005437512 -0.006593835 0.007722049 9 1 0.007457602 -0.008361346 -0.005174076 10 6 0.008978846 -0.008887352 -0.002555182 11 1 0.002169031 0.011208218 0.004589553 12 1 -0.007033518 -0.003521756 0.008965649 13 1 -0.008365984 0.002800872 -0.008053772 14 1 -0.002291654 -0.009932845 -0.004382738 15 6 0.024384222 0.041422205 -0.030610964 16 6 0.019072914 -0.015880797 -0.066421277 17 6 -0.012797424 -0.061405873 -0.027945448 18 6 -0.032363923 -0.051204566 0.037539640 19 6 -0.016969084 0.012150043 0.066427984 20 6 0.011852042 0.062453960 0.031601421 21 1 -0.001226816 -0.007148437 -0.005442084 22 1 0.002920595 -0.000744088 -0.009759437 23 1 0.004297278 0.007065008 -0.005546201 24 1 0.002459186 0.009267074 0.003131805 25 1 -0.001734202 0.003593937 0.007606039 26 1 -0.005352368 0.003726756 0.008735457 27 6 0.048125122 -0.015213445 0.023959906 28 6 0.064105013 0.011324967 -0.034924433 29 6 0.003103914 0.032099239 -0.059604913 30 6 -0.059139840 0.024391500 -0.030907957 31 6 -0.061978385 -0.009220981 0.027241381 32 6 -0.007180442 -0.035398746 0.063986807 33 1 0.002695248 0.004610157 -0.007658585 34 1 0.009783421 0.001100074 -0.003610664 35 1 0.008192095 -0.003325622 0.004249069 36 1 0.000749887 -0.004648629 0.008370875 37 1 -0.007276039 -0.001702923 0.007355347 ------------------------------------------------------------------- Cartesian Forces: Max 0.066427984 RMS 0.023184043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062215741 RMS 0.015045658 Search for a local minimum. Step number 1 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00265 0.00509 0.00529 0.00945 Eigenvalues --- 0.01501 0.01853 0.01863 0.02807 0.02807 Eigenvalues --- 0.02824 0.02824 0.02830 0.02832 0.02846 Eigenvalues --- 0.02848 0.02856 0.02858 0.02864 0.02864 Eigenvalues --- 0.02866 0.02866 0.02866 0.02870 0.04097 Eigenvalues --- 0.04552 0.04596 0.05125 0.05258 0.05405 Eigenvalues --- 0.05433 0.05435 0.05469 0.07615 0.08917 Eigenvalues --- 0.08953 0.09450 0.14081 0.14860 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16517 0.19451 0.20457 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.23471 0.23472 0.24999 Eigenvalues --- 0.25000 0.27157 0.28697 0.28709 0.30422 Eigenvalues --- 0.30566 0.31680 0.31928 0.32150 0.32161 Eigenvalues --- 0.32162 0.32182 0.32219 0.32225 0.33170 Eigenvalues --- 0.33219 0.33236 0.33242 0.33247 0.33288 Eigenvalues --- 0.33311 0.33318 0.33587 0.33592 0.37555 Eigenvalues --- 0.39177 0.42427 0.42898 0.49903 0.49922 Eigenvalues --- 0.50193 0.50219 0.56005 0.56015 0.56394 Eigenvalues --- 0.56454 0.56716 0.56798 0.56900 0.56952 RFO step: Lambda=-7.65638874D-02 EMin= 2.63300619D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.06359276 RMS(Int)= 0.00047136 Iteration 2 RMS(Cart)= 0.00104830 RMS(Int)= 0.00003163 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00003163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 0.00263 0.00000 0.00517 0.00515 2.90283 R2 2.67749 0.01068 0.00000 0.01790 0.01790 2.69539 R3 2.10976 -0.00797 0.00000 -0.01692 -0.01692 2.09284 R4 2.87130 0.00103 0.00000 0.00226 0.00226 2.87357 R5 2.66887 0.01426 0.00000 0.02496 0.02499 2.69386 R6 2.11434 -0.00921 0.00000 -0.01969 -0.01969 2.09465 R7 2.86849 0.00065 0.00000 0.00142 0.00142 2.86992 R8 2.68443 0.00746 0.00000 0.01257 0.01258 2.69701 R9 2.68830 0.00447 0.00000 0.00641 0.00639 2.69469 R10 2.90614 -0.00642 0.00000 -0.01484 -0.01484 2.89130 R11 2.90640 -0.00504 0.00000 -0.01166 -0.01166 2.89473 R12 2.10511 -0.01226 0.00000 -0.02588 -0.02588 2.07924 R13 2.10444 -0.01145 0.00000 -0.02413 -0.02413 2.08031 R14 2.10549 -0.01212 0.00000 -0.02560 -0.02560 2.07989 R15 2.10570 -0.01212 0.00000 -0.02559 -0.02559 2.08011 R16 2.10434 -0.01176 0.00000 -0.02479 -0.02479 2.07955 R17 2.10550 -0.01189 0.00000 -0.02511 -0.02511 2.08039 R18 2.54333 0.05976 0.00000 0.07885 0.07885 2.62218 R19 2.54462 0.05966 0.00000 0.07892 0.07892 2.62353 R20 2.53743 0.05926 0.00000 0.07751 0.07751 2.61494 R21 2.08033 -0.00837 0.00000 -0.01706 -0.01706 2.06327 R22 2.53429 0.06149 0.00000 0.08016 0.08017 2.61446 R23 2.08620 -0.01001 0.00000 -0.02058 -0.02058 2.06562 R24 2.53385 0.06222 0.00000 0.08106 0.08107 2.61492 R25 2.08639 -0.00995 0.00000 -0.02046 -0.02046 2.06593 R26 2.53521 0.05917 0.00000 0.07712 0.07712 2.61234 R27 2.08668 -0.01016 0.00000 -0.02089 -0.02089 2.06580 R28 2.08548 -0.00888 0.00000 -0.01824 -0.01824 2.06724 R29 2.54451 0.05941 0.00000 0.07857 0.07856 2.62308 R30 2.54366 0.06025 0.00000 0.07970 0.07971 2.62337 R31 2.53612 0.05899 0.00000 0.07686 0.07685 2.61297 R32 2.08497 -0.00999 0.00000 -0.02050 -0.02050 2.06446 R33 2.53546 0.06114 0.00000 0.07974 0.07974 2.61520 R34 2.08509 -0.00951 0.00000 -0.01952 -0.01952 2.06557 R35 2.53403 0.06130 0.00000 0.07989 0.07989 2.61393 R36 2.08629 -0.00981 0.00000 -0.02016 -0.02016 2.06613 R37 2.53516 0.06111 0.00000 0.07978 0.07979 2.61495 R38 2.08754 -0.01042 0.00000 -0.02146 -0.02146 2.06608 R39 2.08023 -0.00915 0.00000 -0.01864 -0.01864 2.06159 A1 1.75345 0.00220 0.00000 0.00650 0.00658 1.76002 A2 1.96728 -0.00575 0.00000 -0.02679 -0.02682 1.94045 A3 2.02320 0.00604 0.00000 0.02419 0.02434 2.04755 A4 1.86031 0.00185 0.00000 0.01229 0.01237 1.87267 A5 1.94616 -0.00566 0.00000 -0.02190 -0.02197 1.92419 A6 1.90311 0.00086 0.00000 0.00426 0.00438 1.90748 A7 1.78750 -0.00200 0.00000 -0.00740 -0.00742 1.78009 A8 1.87729 -0.00152 0.00000 -0.00811 -0.00809 1.86920 A9 2.09633 0.00255 0.00000 0.00830 0.00833 2.10466 A10 1.87034 0.00192 0.00000 0.01603 0.01605 1.88639 A11 1.90726 0.00029 0.00000 -0.00240 -0.00239 1.90487 A12 1.91104 -0.00117 0.00000 -0.00466 -0.00466 1.90638 A13 1.87938 0.00043 0.00000 0.00634 0.00635 1.88573 A14 1.86217 -0.00010 0.00000 -0.00371 -0.00370 1.85846 A15 1.91693 0.00213 0.00000 0.00805 0.00804 1.92498 A16 1.90212 -0.00260 0.00000 -0.00675 -0.00677 1.89535 A17 1.91112 -0.00294 0.00000 -0.01137 -0.01137 1.89975 A18 1.92596 0.00126 0.00000 0.00485 0.00487 1.93083 A19 1.94376 0.00218 0.00000 0.00851 0.00850 1.95226 A20 1.88096 0.00011 0.00000 0.00249 0.00244 1.88340 A21 1.93903 -0.00299 0.00000 -0.01060 -0.01063 1.92840 A22 1.93861 -0.00067 0.00000 -0.00234 -0.00235 1.93626 A23 1.94049 -0.00245 0.00000 -0.00879 -0.00882 1.93166 A24 1.88356 0.00200 0.00000 0.00724 0.00723 1.89079 A25 1.87881 0.00284 0.00000 0.01002 0.00997 1.88878 A26 1.88073 0.00163 0.00000 0.00575 0.00574 1.88646 A27 1.94352 -0.00240 0.00000 -0.00868 -0.00871 1.93481 A28 1.94032 -0.00212 0.00000 -0.00757 -0.00759 1.93274 A29 1.93308 -0.00066 0.00000 -0.00217 -0.00218 1.93090 A30 1.88275 0.00226 0.00000 0.00768 0.00764 1.89039 A31 1.87622 0.00163 0.00000 0.00583 0.00582 1.88204 A32 1.88539 0.00160 0.00000 0.00599 0.00598 1.89137 A33 2.15184 -0.00129 0.00000 -0.00303 -0.00304 2.14881 A34 2.07566 -0.00222 0.00000 -0.00545 -0.00545 2.07021 A35 2.05567 0.00351 0.00000 0.00845 0.00844 2.06411 A36 2.11575 -0.00191 0.00000 -0.00570 -0.00570 2.11005 A37 2.10900 -0.00103 0.00000 -0.00419 -0.00419 2.10481 A38 2.05843 0.00293 0.00000 0.00989 0.00989 2.06833 A39 2.09678 0.00012 0.00000 0.00079 0.00079 2.09758 A40 2.09720 -0.00135 0.00000 -0.00497 -0.00497 2.09223 A41 2.08920 0.00123 0.00000 0.00418 0.00418 2.09337 A42 2.08474 0.00019 0.00000 0.00145 0.00146 2.08620 A43 2.10062 -0.00031 0.00000 -0.00149 -0.00149 2.09913 A44 2.09782 0.00012 0.00000 0.00003 0.00003 2.09785 A45 2.09351 -0.00021 0.00000 0.00001 0.00001 2.09353 A46 2.09144 0.00121 0.00000 0.00394 0.00394 2.09538 A47 2.09823 -0.00101 0.00000 -0.00395 -0.00395 2.09428 A48 2.11987 -0.00170 0.00000 -0.00500 -0.00500 2.11487 A49 2.09057 -0.00099 0.00000 -0.00405 -0.00405 2.08652 A50 2.07275 0.00269 0.00000 0.00905 0.00905 2.08180 A51 2.10615 -0.00707 0.00000 -0.01809 -0.01809 2.08806 A52 2.12373 0.00288 0.00000 0.00753 0.00753 2.13126 A53 2.05327 0.00418 0.00000 0.01054 0.01054 2.06380 A54 2.11688 -0.00150 0.00000 -0.00473 -0.00474 2.11214 A55 2.09912 -0.00228 0.00000 -0.00842 -0.00841 2.09071 A56 2.06718 0.00378 0.00000 0.01314 0.01315 2.08033 A57 2.09791 -0.00005 0.00000 -0.00020 -0.00022 2.09769 A58 2.09715 -0.00134 0.00000 -0.00475 -0.00474 2.09241 A59 2.08811 0.00139 0.00000 0.00496 0.00497 2.09307 A60 2.08232 0.00017 0.00000 0.00111 0.00111 2.08343 A61 2.10067 -0.00017 0.00000 -0.00085 -0.00085 2.09982 A62 2.10018 0.00000 0.00000 -0.00026 -0.00025 2.09993 A63 2.09437 0.00088 0.00000 0.00335 0.00336 2.09772 A64 2.09253 0.00075 0.00000 0.00254 0.00254 2.09507 A65 2.09628 -0.00163 0.00000 -0.00589 -0.00590 2.09039 A66 2.12145 -0.00367 0.00000 -0.00999 -0.00998 2.11147 A67 2.10691 -0.00005 0.00000 -0.00171 -0.00171 2.10520 A68 2.05483 0.00372 0.00000 0.01170 0.01169 2.06652 D1 -0.66372 0.00130 0.00000 0.00700 0.00702 -0.65670 D2 1.30402 0.00200 0.00000 0.01861 0.01867 1.32269 D3 -2.77958 0.00098 0.00000 0.01109 0.01114 -2.76844 D4 1.30994 0.00242 0.00000 0.01443 0.01442 1.32436 D5 -3.00551 0.00313 0.00000 0.02604 0.02607 -2.97944 D6 -0.80592 0.00210 0.00000 0.01852 0.01854 -0.78738 D7 -2.76307 0.00371 0.00000 0.01728 0.01715 -2.74592 D8 -0.79533 0.00442 0.00000 0.02889 0.02879 -0.76654 D9 1.40425 0.00339 0.00000 0.02136 0.02127 1.42552 D10 0.58199 0.00002 0.00000 -0.00288 -0.00295 0.57904 D11 -1.47220 0.00475 0.00000 0.01943 0.01935 -1.45284 D12 2.73584 0.00572 0.00000 0.01893 0.01887 2.75471 D13 2.57992 0.00147 0.00000 0.00531 0.00518 2.58510 D14 -0.57183 0.00125 0.00000 0.00331 0.00319 -0.56864 D15 0.58822 -0.00128 0.00000 -0.00324 -0.00315 0.58507 D16 -2.56353 -0.00149 0.00000 -0.00524 -0.00514 -2.56867 D17 -1.46124 -0.00073 0.00000 -0.00799 -0.00796 -1.46920 D18 1.67020 -0.00095 0.00000 -0.01000 -0.00995 1.66024 D19 0.51061 -0.00015 0.00000 -0.00217 -0.00223 0.50838 D20 -1.46228 0.00168 0.00000 0.00407 0.00409 -1.45819 D21 2.75169 0.00183 0.00000 0.00184 0.00182 2.75351 D22 0.36676 0.00118 0.00000 0.01091 0.01088 0.37765 D23 -2.78079 0.00046 0.00000 0.00451 0.00451 -2.77628 D24 -1.68898 0.00185 0.00000 0.01711 0.01711 -1.67187 D25 1.44666 0.00113 0.00000 0.01071 0.01074 1.45740 D26 2.55053 0.00003 0.00000 0.00183 0.00182 2.55235 D27 -0.59702 -0.00069 0.00000 -0.00457 -0.00456 -0.60157 D28 -0.16302 -0.00025 0.00000 -0.00178 -0.00175 -0.16477 D29 1.90686 -0.00267 0.00000 -0.01313 -0.01313 1.89373 D30 -2.24257 -0.00030 0.00000 -0.00183 -0.00186 -2.24443 D31 -0.29198 0.00170 0.00000 0.00611 0.00611 -0.28587 D32 -2.36565 0.00080 0.00000 0.00475 0.00471 -2.36094 D33 1.77201 -0.00079 0.00000 -0.00150 -0.00152 1.77049 D34 1.09802 0.00004 0.00000 0.00292 0.00297 1.10099 D35 -3.08831 0.00012 0.00000 0.00340 0.00344 -3.08487 D36 -0.99407 0.00009 0.00000 0.00322 0.00325 -0.99082 D37 3.13745 -0.00056 0.00000 -0.00354 -0.00354 3.13391 D38 -1.04888 -0.00049 0.00000 -0.00306 -0.00306 -1.05195 D39 1.04536 -0.00052 0.00000 -0.00324 -0.00326 1.04210 D40 -1.01081 0.00046 0.00000 0.00044 0.00042 -1.01039 D41 1.08604 0.00053 0.00000 0.00092 0.00089 1.08693 D42 -3.10290 0.00050 0.00000 0.00074 0.00070 -3.10220 D43 1.05010 -0.00096 0.00000 -0.00457 -0.00457 1.04553 D44 -3.13309 -0.00116 0.00000 -0.00585 -0.00583 -3.13892 D45 -1.03677 -0.00099 0.00000 -0.00477 -0.00476 -1.04153 D46 -0.98925 -0.00003 0.00000 0.00112 0.00113 -0.98812 D47 1.11075 -0.00023 0.00000 -0.00016 -0.00013 1.11062 D48 -3.07612 -0.00006 0.00000 0.00093 0.00094 -3.07518 D49 -3.11560 0.00136 0.00000 0.00645 0.00642 -3.10918 D50 -1.01560 0.00116 0.00000 0.00517 0.00515 -1.01045 D51 1.08072 0.00133 0.00000 0.00625 0.00623 1.08695 D52 -3.13657 -0.00082 0.00000 -0.00687 -0.00689 3.13973 D53 0.00394 -0.00072 0.00000 -0.00610 -0.00611 -0.00217 D54 0.01091 -0.00009 0.00000 -0.00050 -0.00049 0.01043 D55 -3.13176 0.00001 0.00000 0.00028 0.00028 -3.13147 D56 3.13958 0.00084 0.00000 0.00701 0.00702 -3.13659 D57 -0.00135 0.00071 0.00000 0.00602 0.00603 0.00468 D58 -0.00764 0.00014 0.00000 0.00093 0.00092 -0.00672 D59 3.13462 0.00001 0.00000 -0.00006 -0.00007 3.13455 D60 -0.00881 0.00010 0.00000 0.00062 0.00062 -0.00819 D61 3.13462 0.00002 0.00000 0.00008 0.00007 3.13470 D62 3.13383 0.00000 0.00000 -0.00012 -0.00013 3.13370 D63 -0.00592 -0.00008 0.00000 -0.00067 -0.00067 -0.00660 D64 0.00306 -0.00012 0.00000 -0.00108 -0.00108 0.00198 D65 -3.13855 -0.00015 0.00000 -0.00120 -0.00120 -3.13974 D66 -3.14036 -0.00005 0.00000 -0.00054 -0.00054 -3.14091 D67 0.00121 -0.00008 0.00000 -0.00066 -0.00066 0.00055 D68 0.00018 0.00018 0.00000 0.00152 0.00152 0.00170 D69 -3.13785 -0.00004 0.00000 -0.00018 -0.00017 -3.13802 D70 -3.14140 0.00021 0.00000 0.00164 0.00164 -3.13976 D71 0.00376 -0.00001 0.00000 -0.00006 -0.00006 0.00370 D72 0.00223 -0.00020 0.00000 -0.00149 -0.00148 0.00075 D73 -3.14003 -0.00008 0.00000 -0.00051 -0.00050 -3.14053 D74 3.14024 0.00002 0.00000 0.00023 0.00023 3.14047 D75 -0.00201 0.00015 0.00000 0.00121 0.00121 -0.00081 D76 -3.13104 -0.00074 0.00000 -0.00616 -0.00615 -3.13719 D77 0.00827 -0.00091 0.00000 -0.00753 -0.00752 0.00074 D78 0.02031 -0.00052 0.00000 -0.00423 -0.00423 0.01608 D79 -3.12357 -0.00069 0.00000 -0.00560 -0.00560 -3.12917 D80 3.13660 0.00072 0.00000 0.00567 0.00568 -3.14090 D81 -0.00670 0.00059 0.00000 0.00473 0.00475 -0.00195 D82 -0.01486 0.00045 0.00000 0.00356 0.00356 -0.01130 D83 3.12503 0.00032 0.00000 0.00262 0.00262 3.12765 D84 -0.01119 0.00030 0.00000 0.00223 0.00221 -0.00897 D85 3.13535 0.00006 0.00000 0.00044 0.00043 3.13577 D86 3.13266 0.00047 0.00000 0.00360 0.00360 3.13626 D87 -0.00400 0.00024 0.00000 0.00181 0.00182 -0.00218 D88 -0.00406 0.00011 0.00000 0.00079 0.00078 -0.00328 D89 3.14132 -0.00012 0.00000 -0.00090 -0.00090 3.14042 D90 3.13262 0.00033 0.00000 0.00255 0.00254 3.13516 D91 -0.00518 0.00011 0.00000 0.00085 0.00086 -0.00433 D92 0.00945 -0.00019 0.00000 -0.00145 -0.00145 0.00800 D93 -3.13431 -0.00023 0.00000 -0.00176 -0.00175 -3.13606 D94 -3.13593 0.00003 0.00000 0.00024 0.00024 -3.13569 D95 0.00349 -0.00001 0.00000 -0.00007 -0.00006 0.00343 D96 0.00019 -0.00011 0.00000 -0.00082 -0.00081 -0.00062 D97 -3.13974 0.00001 0.00000 0.00011 0.00012 -3.13962 D98 -3.13923 -0.00008 0.00000 -0.00053 -0.00052 -3.13975 D99 0.00402 0.00005 0.00000 0.00040 0.00041 0.00443 Item Value Threshold Converged? Maximum Force 0.062216 0.000450 NO RMS Force 0.015046 0.000300 NO Maximum Displacement 0.230761 0.001800 NO RMS Displacement 0.064113 0.001200 NO Predicted change in Energy=-4.097488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020704 0.003555 0.018022 2 6 0 -0.006573 -0.009743 1.554013 3 8 0 1.390497 -0.005749 1.837395 4 6 0 2.056301 0.667193 0.769337 5 8 0 1.082328 0.866296 -0.252974 6 6 0 2.566893 2.031231 1.237986 7 1 0 3.316152 1.909124 2.034433 8 1 0 3.031640 2.584019 0.407136 9 1 0 1.740202 2.640614 1.633738 10 6 0 3.194437 -0.224887 0.264033 11 1 0 2.805406 -1.188375 -0.099276 12 1 0 3.734955 0.262991 -0.561077 13 1 0 3.911526 -0.434184 1.072704 14 1 0 -0.428984 0.957657 1.892175 15 6 0 -0.667468 -1.140248 2.323176 16 6 0 -0.918469 -2.388015 1.770456 17 6 0 -1.521847 -3.386475 2.514651 18 6 0 -1.876283 -3.154589 3.831735 19 6 0 -1.625226 -1.917159 4.397872 20 6 0 -1.026062 -0.923294 3.646716 21 1 0 -0.831762 0.050540 4.105620 22 1 0 -1.898683 -1.725667 5.438823 23 1 0 -2.351482 -3.942933 4.421546 24 1 0 -1.717630 -4.361273 2.060499 25 1 0 -0.643416 -2.603112 0.735960 26 1 0 0.232149 -0.993223 -0.393095 27 6 0 -1.276142 0.524444 -0.663780 28 6 0 -1.173727 1.177476 -1.884355 29 6 0 -2.295967 1.667073 -2.526847 30 6 0 -3.548625 1.502135 -1.962190 31 6 0 -3.666043 0.840476 -0.753162 32 6 0 -2.538962 0.357494 -0.111886 33 1 0 -2.665462 -0.161470 0.839346 34 1 0 -4.650900 0.699499 -0.299801 35 1 0 -4.437221 1.889431 -2.467961 36 1 0 -2.193374 2.183208 -3.484887 37 1 0 -0.193371 1.312317 -2.347178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536114 0.000000 3 O 2.302541 1.425527 0.000000 4 C 2.306262 2.308551 1.427198 0.000000 5 O 1.426339 2.284371 2.285842 1.425968 0.000000 6 C 3.506486 3.299723 2.427444 1.530011 2.404987 7 H 4.339553 3.866957 2.722813 2.174876 3.362988 8 H 4.015845 4.156160 3.383177 2.180985 2.680696 9 H 3.558850 3.175212 2.677127 2.177498 2.672206 10 C 3.232622 3.457861 2.403682 1.531827 2.432896 11 H 3.069423 3.468395 2.674185 2.181463 2.685944 12 H 3.808889 4.306625 3.364724 2.179738 2.737760 13 H 4.094681 3.970304 2.669063 2.178744 3.384233 14 H 2.142301 1.108443 2.059530 2.742586 2.625658 15 C 2.653361 1.518696 2.399644 3.619417 3.704667 16 C 3.097841 2.556283 3.318282 4.380159 4.322962 17 C 4.469776 3.823768 4.513284 5.681680 5.703292 18 C 5.287860 4.309744 4.956252 6.280885 6.450252 19 C 5.044475 3.787586 4.393645 5.779168 6.058782 20 C 3.877785 2.500668 3.155200 4.506653 4.780745 21 H 4.167551 2.682400 3.175917 4.455554 4.829756 22 H 5.991836 4.649325 5.171760 6.570523 6.928294 23 H 6.355967 5.402900 6.015119 7.349860 7.534645 24 H 5.109110 4.703197 5.355448 6.418344 6.365486 25 H 2.774512 2.792910 3.477967 4.240812 3.999122 26 H 1.107483 2.194413 2.700363 2.726859 2.049451 27 C 1.520626 2.610702 3.694313 3.630342 2.418266 28 C 2.515271 3.820224 4.671904 4.211360 2.801433 29 C 3.797429 4.970558 5.952727 5.550389 4.150255 30 C 4.314302 5.214939 6.411356 6.290752 4.977091 31 C 3.818855 4.408815 5.744187 5.923956 4.774713 32 C 2.546325 3.053371 4.401397 4.689234 3.659581 33 H 2.774265 2.757437 4.179851 4.794437 4.036756 34 H 4.692980 5.050685 6.446973 6.791955 5.735846 35 H 5.407611 6.278039 7.489332 7.357975 6.034766 36 H 4.662804 5.914528 6.779553 6.201327 4.786412 37 H 2.708661 4.123352 4.664396 3.897420 2.492396 6 7 8 9 10 6 C 0.000000 7 H 1.100285 0.000000 8 H 1.100852 1.784524 0.000000 9 H 1.100630 1.783046 1.782012 0.000000 10 C 2.536230 2.775452 2.817257 3.493135 0.000000 11 H 3.494427 3.795798 3.812951 4.335800 1.100749 12 H 2.779868 3.101906 2.611371 3.801229 1.100450 13 H 2.813117 2.602016 3.213523 3.805758 1.100895 14 H 3.248970 3.866726 4.101989 2.757626 4.144688 15 C 4.658005 5.025065 5.587913 4.535099 4.471272 16 C 5.653407 6.038800 6.494854 5.689845 4.885123 17 C 6.906461 7.188895 7.798889 6.909615 6.107721 18 C 7.304935 7.472140 8.291394 7.175969 6.857394 19 C 6.568754 6.681579 7.607429 6.303954 6.571268 20 C 5.238371 5.429261 6.265866 4.940217 5.453708 21 H 4.867990 4.994932 5.918038 4.408365 5.571708 22 H 7.190458 7.210831 8.258290 6.839924 7.414220 23 H 8.367562 8.489226 9.364539 8.237526 7.865494 24 H 7.739366 8.040991 8.574746 7.820816 6.668237 25 H 5.659969 6.142026 6.365571 5.829606 4.539580 26 H 4.154368 4.881350 4.612394 4.425725 3.130065 27 C 4.544892 5.503350 4.893434 4.342246 4.626923 28 C 4.946731 6.004267 4.991433 4.796742 5.065872 29 C 6.160680 7.236003 6.150808 5.877832 6.443063 30 C 6.922472 7.953854 7.077010 6.496039 7.308048 31 C 6.650718 7.593664 7.017492 6.177805 7.016828 32 C 5.540154 6.426243 6.021495 5.154715 5.775150 33 H 5.687213 6.441684 6.338887 5.281345 5.888414 34 H 7.498989 8.389622 7.941826 6.953610 7.919705 35 H 7.925387 8.965865 8.033214 7.453104 8.377132 36 H 6.707366 7.803389 6.527577 6.471673 6.991554 37 H 4.581408 5.645480 4.427660 4.620690 4.545181 11 12 13 14 15 11 H 0.000000 12 H 1.784316 0.000000 13 H 1.779282 1.785069 0.000000 14 H 4.362638 4.882560 4.631283 0.000000 15 C 4.234554 5.446955 4.798896 2.154957 0.000000 16 C 4.336159 5.841081 5.256726 3.383479 1.387597 17 C 5.512656 7.100188 6.349549 4.522533 2.410843 18 C 6.421608 7.903331 6.965026 4.771492 2.791873 19 C 6.354995 7.620745 6.626581 3.996758 2.413556 20 C 5.364967 6.463751 5.589682 2.640623 1.388314 21 H 5.696056 6.532848 5.650869 2.425784 2.149901 22 H 7.286129 8.467079 7.381697 4.683903 3.400861 23 H 7.390461 8.919699 7.921574 5.840333 3.885113 24 H 5.932096 7.614930 6.934347 5.475396 3.398065 25 H 3.820140 5.391380 5.056199 3.749918 2.158658 26 H 2.597318 3.725042 3.999863 3.076603 2.865145 27 C 4.462225 5.018964 5.553940 2.727317 3.473268 28 C 4.961578 5.165511 6.099299 3.855534 4.830265 29 C 6.330141 6.496746 7.476966 4.849397 5.835733 30 C 7.147237 7.519915 8.283343 4.988461 5.800656 31 C 6.813476 7.425978 7.897981 4.182116 4.730600 32 C 5.563465 6.290686 6.605968 2.971274 3.416906 33 H 5.644992 6.565568 6.586775 2.713435 2.674273 34 H 7.694204 8.401272 8.745522 4.764030 5.111986 35 H 8.218224 8.547864 9.361468 5.995411 6.807715 36 H 6.915036 6.883384 8.055568 5.790323 6.863478 37 H 4.505462 4.441057 5.621036 4.260683 5.296419 16 17 18 19 20 16 C 0.000000 17 C 1.383768 0.000000 18 C 2.398732 1.383512 0.000000 19 C 2.761255 2.390836 1.383754 0.000000 20 C 2.382716 2.755836 2.394950 1.382389 0.000000 21 H 3.377434 3.849737 3.382143 2.141690 1.093937 22 H 3.854405 3.383943 2.150593 1.093173 2.148701 23 H 3.391102 2.152716 1.093241 2.152154 3.387523 24 H 2.148612 1.093077 2.149077 3.383126 3.848902 25 H 1.091834 2.132848 3.377560 3.852802 3.382411 26 H 2.819631 4.154413 5.192897 5.220810 4.231791 27 C 3.812591 5.045600 5.839958 5.630596 4.553994 28 C 5.112292 6.348393 7.206529 7.017621 5.918428 29 C 6.066964 7.180133 7.991003 7.826132 6.814362 30 C 5.998636 6.931699 7.619145 7.472712 6.611040 31 C 4.933657 5.757022 6.339170 6.188913 5.425800 32 C 3.702301 4.685139 5.322220 5.132922 4.249279 33 H 2.979338 3.809877 4.305341 4.102151 3.339062 34 H 5.267803 5.865774 6.294608 6.170068 5.598919 35 H 6.974406 7.820551 8.466801 8.338892 7.545641 36 H 7.080967 8.213816 9.062316 8.903577 7.865922 37 H 5.583291 6.890638 7.807971 7.614160 6.451209 21 22 23 24 25 21 H 0.000000 22 H 2.463871 0.000000 23 H 4.284528 2.481158 0.000000 24 H 4.942811 4.288621 2.480185 0.000000 25 H 4.293245 4.945960 4.277400 2.449382 0.000000 26 H 4.739175 6.252054 6.209404 4.600601 2.152469 27 C 4.813443 6.533935 6.853784 5.611314 3.484425 28 C 6.104648 7.910925 8.207928 6.821690 4.630349 29 C 6.981883 8.667203 8.930589 7.597314 5.622393 30 C 6.804909 8.241116 8.475494 7.342624 5.707302 31 C 5.680221 6.931763 7.168450 6.226653 4.817889 32 C 4.560275 5.963211 6.251466 5.259336 3.616231 33 H 3.751793 4.918318 5.218257 4.475260 3.171903 34 H 5.866404 6.810868 7.009324 6.307655 5.295278 35 H 7.719638 9.057060 9.264561 8.183791 6.696343 36 H 8.001128 9.746729 10.003313 8.591151 6.567098 37 H 6.605924 8.529903 8.836896 7.344428 5.003885 26 27 28 29 30 26 H 0.000000 27 C 2.156740 0.000000 28 C 2.985344 1.388072 0.000000 29 C 4.245167 2.411776 1.382723 0.000000 30 C 4.794072 2.793909 2.398249 1.383906 0.000000 31 C 4.322962 2.412362 2.757681 2.388792 1.383231 32 C 3.095573 1.388226 2.382831 2.757912 2.398592 33 H 3.256819 2.158720 3.381804 3.848552 3.375820 34 H 5.168963 3.398840 3.850975 3.382550 2.150064 35 H 5.866667 3.887246 3.390851 2.153574 1.093346 36 H 5.052925 3.398743 2.147761 1.093051 2.149226 37 H 3.052053 2.151039 1.092467 2.139869 3.382598 31 32 33 34 35 31 C 0.000000 32 C 1.383769 0.000000 33 H 2.130995 1.090949 0.000000 34 H 1.093323 2.147687 2.445586 0.000000 35 H 2.153034 3.391357 4.275933 2.482441 0.000000 36 H 3.381420 3.850947 4.941596 4.287843 2.480987 37 H 3.850061 3.377871 4.293858 4.943366 4.284613 36 37 36 H 0.000000 37 H 2.460252 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.704895 0.468399 0.472242 2 6 0 -0.540923 0.560055 -0.421727 3 8 0 -0.898271 1.933935 -0.291797 4 6 0 0.293038 2.678777 -0.041026 5 8 0 1.324427 1.723682 0.198589 6 6 0 0.666356 3.511837 -1.268861 7 1 0 -0.116939 4.254206 -1.483256 8 1 0 1.615248 4.046257 -1.108010 9 1 0 0.782369 2.868508 -2.154330 10 6 0 0.070377 3.554404 1.195984 11 1 0 -0.164655 2.936689 2.076232 12 1 0 0.969507 4.147931 1.420219 13 1 0 -0.770786 4.246201 1.035257 14 1 0 -0.206964 0.388573 -1.464661 15 6 0 -1.759968 -0.300441 -0.139037 16 6 0 -2.021951 -0.858997 1.103865 17 6 0 -3.148988 -1.634692 1.310983 18 6 0 -4.040288 -1.856755 0.276392 19 6 0 -3.795166 -1.299801 -0.966384 20 6 0 -2.664818 -0.529621 -1.166723 21 1 0 -2.482363 -0.093790 -2.153364 22 1 0 -4.495413 -1.466943 -1.789028 23 1 0 -4.932055 -2.467925 0.438869 24 1 0 -3.335694 -2.071935 2.295247 25 1 0 -1.340872 -0.695364 1.941396 26 1 0 0.428434 0.464496 1.544656 27 6 0 1.677043 -0.668737 0.199932 28 6 0 3.032532 -0.484134 0.435127 29 6 0 3.942167 -1.496880 0.192576 30 6 0 3.508881 -2.722501 -0.282094 31 6 0 2.159052 -2.924269 -0.506985 32 6 0 1.253812 -1.905369 -0.267818 33 1 0 0.195956 -2.096911 -0.453347 34 1 0 1.804194 -3.889958 -0.876953 35 1 0 4.226538 -3.524328 -0.475609 36 1 0 5.006098 -1.329582 0.379185 37 1 0 3.391838 0.475277 0.814488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4334271 0.3257555 0.2098775 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1405.2247419485 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.14D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000819 0.001327 -0.004977 Ang= 0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.088403386 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.003218602 -0.004727471 -0.004591812 2 6 -0.005321878 0.003754958 0.004227777 3 8 0.004483616 -0.003889866 0.001331989 4 6 0.009403786 0.001973351 -0.000338001 5 8 -0.000138009 0.004504708 -0.002126089 6 6 -0.000198790 0.005661124 0.001009687 7 1 -0.002566576 -0.000812483 -0.002947628 8 1 -0.001898413 -0.002584729 0.002230691 9 1 0.002158203 -0.003123639 -0.001939966 10 6 0.003264428 -0.004344184 -0.001083817 11 1 0.000261885 0.003891108 0.001602977 12 1 -0.002417513 -0.000705837 0.002920881 13 1 -0.003032958 0.001113492 -0.002313067 14 1 -0.001733617 -0.004610822 -0.001090189 15 6 0.004878776 0.009671545 -0.008810451 16 6 0.004887469 -0.004888471 -0.016191055 17 6 -0.002861442 -0.014142746 -0.005181541 18 6 -0.007061180 -0.011709497 0.008498488 19 6 -0.003339688 0.001968107 0.015148408 20 6 0.001858324 0.015561086 0.008312936 21 1 -0.000560311 -0.003128453 -0.002596666 22 1 0.001100322 -0.000311361 -0.003963705 23 1 0.001644342 0.002935811 -0.002346789 24 1 0.000950742 0.003755139 0.001233238 25 1 -0.000876920 0.001779101 0.003327674 26 1 -0.003055830 0.000771868 0.004376874 27 6 0.010937253 -0.002018651 0.006347894 28 6 0.016254941 0.003172015 -0.010062138 29 6 0.000369034 0.006589097 -0.013304395 30 6 -0.013337485 0.005539109 -0.007097592 31 6 -0.014268951 -0.001231457 0.004397924 32 6 -0.002676739 -0.008675733 0.015789704 33 1 0.001880455 0.001584277 -0.002544169 34 1 0.003948754 0.000388743 -0.001257941 35 1 0.003296379 -0.001481608 0.001900756 36 1 0.000213002 -0.001854986 0.003448945 37 1 -0.003226810 -0.000372648 0.003680168 ------------------------------------------------------------------- Cartesian Forces: Max 0.016254941 RMS 0.005840492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012579020 RMS 0.003325743 Search for a local minimum. Step number 2 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.86D-02 DEPred=-4.10D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2850D-01 Trust test= 9.41D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00265 0.00509 0.00529 0.00951 Eigenvalues --- 0.01499 0.01861 0.01870 0.02807 0.02807 Eigenvalues --- 0.02824 0.02825 0.02830 0.02832 0.02846 Eigenvalues --- 0.02848 0.02857 0.02858 0.02864 0.02864 Eigenvalues --- 0.02866 0.02866 0.02866 0.02870 0.04089 Eigenvalues --- 0.04464 0.04592 0.05051 0.05251 0.05486 Eigenvalues --- 0.05490 0.05518 0.05531 0.07665 0.08949 Eigenvalues --- 0.09004 0.09467 0.14261 0.14907 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16566 0.19456 0.20460 0.21999 0.22000 Eigenvalues --- 0.22000 0.22001 0.23439 0.23477 0.24997 Eigenvalues --- 0.25030 0.27200 0.28693 0.28707 0.30389 Eigenvalues --- 0.30543 0.31647 0.31909 0.32108 0.32154 Eigenvalues --- 0.32162 0.32181 0.32211 0.32224 0.33001 Eigenvalues --- 0.33183 0.33225 0.33239 0.33245 0.33277 Eigenvalues --- 0.33301 0.33315 0.33565 0.33593 0.37610 Eigenvalues --- 0.39193 0.42364 0.42765 0.50258 0.50286 Eigenvalues --- 0.50460 0.50487 0.56005 0.56009 0.56426 Eigenvalues --- 0.56633 0.56764 0.56896 0.56949 0.61221 RFO step: Lambda=-2.54508510D-03 EMin= 2.63300556D-03 Quartic linear search produced a step of 0.32998. Iteration 1 RMS(Cart)= 0.08298825 RMS(Int)= 0.00198899 Iteration 2 RMS(Cart)= 0.00335510 RMS(Int)= 0.00007813 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00007809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90283 0.00030 0.00170 -0.00086 0.00081 2.90364 R2 2.69539 0.00411 0.00591 0.00546 0.01138 2.70677 R3 2.09284 -0.00302 -0.00558 -0.00549 -0.01107 2.08177 R4 2.87357 -0.00282 0.00075 -0.01314 -0.01239 2.86117 R5 2.69386 0.00632 0.00825 0.01093 0.01930 2.71315 R6 2.09465 -0.00370 -0.00650 -0.00727 -0.01377 2.08089 R7 2.86992 -0.00269 0.00047 -0.01219 -0.01172 2.85820 R8 2.69701 0.00348 0.00415 0.00546 0.00960 2.70662 R9 2.69469 0.00279 0.00211 0.00443 0.00644 2.70113 R10 2.89130 -0.00212 -0.00490 -0.00357 -0.00847 2.88284 R11 2.89473 -0.00176 -0.00385 -0.00327 -0.00711 2.88762 R12 2.07924 -0.00379 -0.00854 -0.00489 -0.01342 2.06581 R13 2.08031 -0.00378 -0.00796 -0.00553 -0.01349 2.06681 R14 2.07989 -0.00405 -0.00845 -0.00607 -0.01452 2.06537 R15 2.08011 -0.00402 -0.00844 -0.00596 -0.01441 2.06571 R16 2.07955 -0.00369 -0.00818 -0.00489 -0.01307 2.06648 R17 2.08039 -0.00389 -0.00829 -0.00560 -0.01389 2.06650 R18 2.62218 0.01231 0.02602 -0.00260 0.02343 2.64561 R19 2.62353 0.01230 0.02604 -0.00256 0.02349 2.64702 R20 2.61494 0.01208 0.02558 -0.00295 0.02263 2.63757 R21 2.06327 -0.00373 -0.00563 -0.00763 -0.01326 2.05001 R22 2.61446 0.01217 0.02645 -0.00402 0.02243 2.63689 R23 2.06562 -0.00404 -0.00679 -0.00755 -0.01434 2.05128 R24 2.61492 0.01254 0.02675 -0.00354 0.02320 2.63812 R25 2.06593 -0.00410 -0.00675 -0.00785 -0.01460 2.05132 R26 2.61234 0.01191 0.02545 -0.00332 0.02213 2.63447 R27 2.06580 -0.00410 -0.00689 -0.00769 -0.01459 2.05121 R28 2.06724 -0.00397 -0.00602 -0.00823 -0.01425 2.05299 R29 2.62308 0.01250 0.02592 -0.00194 0.02399 2.64706 R30 2.62337 0.01162 0.02630 -0.00452 0.02179 2.64515 R31 2.61297 0.01182 0.02536 -0.00338 0.02197 2.63494 R32 2.06446 -0.00450 -0.00677 -0.00939 -0.01616 2.04831 R33 2.61520 0.01255 0.02631 -0.00293 0.02338 2.63858 R34 2.06557 -0.00388 -0.00644 -0.00734 -0.01378 2.05179 R35 2.61393 0.01206 0.02636 -0.00419 0.02217 2.63609 R36 2.06613 -0.00408 -0.00665 -0.00791 -0.01456 2.05156 R37 2.61495 0.01258 0.02633 -0.00283 0.02350 2.63844 R38 2.06608 -0.00413 -0.00708 -0.00759 -0.01467 2.05141 R39 2.06159 -0.00319 -0.00615 -0.00486 -0.01102 2.05058 A1 1.76002 0.00108 0.00217 0.00916 0.01133 1.77136 A2 1.94045 -0.00242 -0.00885 -0.02555 -0.03460 1.90585 A3 2.04755 0.00103 0.00803 -0.00431 0.00392 2.05146 A4 1.87267 0.00122 0.00408 0.03127 0.03572 1.90839 A5 1.92419 -0.00182 -0.00725 -0.01019 -0.01753 1.90666 A6 1.90748 0.00091 0.00144 0.00384 0.00515 1.91264 A7 1.78009 -0.00054 -0.00245 -0.00022 -0.00297 1.77712 A8 1.86920 0.00025 -0.00267 0.00430 0.00140 1.87059 A9 2.10466 -0.00065 0.00275 -0.01774 -0.01504 2.08962 A10 1.88639 0.00120 0.00530 0.03713 0.04255 1.92895 A11 1.90487 0.00042 -0.00079 -0.00911 -0.01009 1.89478 A12 1.90638 -0.00045 -0.00154 -0.00686 -0.00846 1.89792 A13 1.88573 -0.00034 0.00209 0.00967 0.01179 1.89752 A14 1.85846 -0.00008 -0.00122 -0.00571 -0.00700 1.85146 A15 1.92498 0.00077 0.00265 0.00345 0.00602 1.93100 A16 1.89535 -0.00145 -0.00223 -0.00430 -0.00657 1.88878 A17 1.89975 -0.00166 -0.00375 -0.01278 -0.01653 1.88322 A18 1.93083 0.00045 0.00161 0.00330 0.00500 1.93582 A19 1.95226 0.00188 0.00281 0.01513 0.01790 1.97016 A20 1.88340 -0.00022 0.00081 0.00820 0.00884 1.89224 A21 1.92840 -0.00123 -0.00351 -0.00474 -0.00829 1.92011 A22 1.93626 -0.00087 -0.00078 -0.00661 -0.00743 1.92883 A23 1.93166 -0.00141 -0.00291 -0.00784 -0.01080 1.92086 A24 1.89079 0.00112 0.00238 0.00633 0.00868 1.89947 A25 1.88878 0.00145 0.00329 0.00859 0.01183 1.90061 A26 1.88646 0.00108 0.00189 0.00512 0.00696 1.89342 A27 1.93481 -0.00139 -0.00287 -0.00794 -0.01087 1.92394 A28 1.93274 -0.00112 -0.00250 -0.00583 -0.00838 1.92436 A29 1.93090 -0.00064 -0.00072 -0.00400 -0.00474 1.92616 A30 1.89039 0.00127 0.00252 0.00651 0.00896 1.89935 A31 1.88204 0.00104 0.00192 0.00588 0.00777 1.88982 A32 1.89137 0.00099 0.00197 0.00620 0.00815 1.89953 A33 2.14881 -0.00027 -0.00100 -0.00037 -0.00146 2.14734 A34 2.07021 -0.00106 -0.00180 -0.00351 -0.00540 2.06480 A35 2.06411 0.00133 0.00278 0.00366 0.00640 2.07051 A36 2.11005 -0.00097 -0.00188 -0.00317 -0.00503 2.10502 A37 2.10481 -0.00056 -0.00138 -0.00389 -0.00529 2.09953 A38 2.06833 0.00153 0.00326 0.00706 0.01031 2.07864 A39 2.09758 0.00019 0.00026 0.00087 0.00113 2.09871 A40 2.09223 -0.00063 -0.00164 -0.00282 -0.00446 2.08778 A41 2.09337 0.00044 0.00138 0.00195 0.00333 2.09670 A42 2.08620 0.00025 0.00048 0.00091 0.00138 2.08758 A43 2.09913 -0.00023 -0.00049 -0.00101 -0.00150 2.09764 A44 2.09785 -0.00002 0.00001 0.00010 0.00012 2.09797 A45 2.09353 0.00006 0.00000 0.00045 0.00045 2.09397 A46 2.09538 0.00040 0.00130 0.00159 0.00289 2.09826 A47 2.09428 -0.00046 -0.00130 -0.00203 -0.00334 2.09094 A48 2.11487 -0.00085 -0.00165 -0.00270 -0.00433 2.11054 A49 2.08652 -0.00060 -0.00134 -0.00419 -0.00554 2.08098 A50 2.08180 0.00145 0.00299 0.00689 0.00986 2.09166 A51 2.08806 -0.00121 -0.00597 0.00090 -0.00510 2.08296 A52 2.13126 -0.00102 0.00249 -0.00879 -0.00635 2.12491 A53 2.06380 0.00223 0.00348 0.00773 0.01118 2.07498 A54 2.11214 -0.00137 -0.00156 -0.00577 -0.00734 2.10479 A55 2.09071 -0.00100 -0.00277 -0.00619 -0.00897 2.08174 A56 2.08033 0.00236 0.00434 0.01194 0.01627 2.09660 A57 2.09769 0.00012 -0.00007 0.00098 0.00089 2.09858 A58 2.09241 -0.00065 -0.00156 -0.00324 -0.00480 2.08761 A59 2.09307 0.00054 0.00164 0.00228 0.00392 2.09699 A60 2.08343 0.00030 0.00037 0.00141 0.00176 2.08519 A61 2.09982 -0.00011 -0.00028 -0.00028 -0.00055 2.09927 A62 2.09993 -0.00019 -0.00008 -0.00112 -0.00121 2.09872 A63 2.09772 0.00039 0.00111 0.00113 0.00224 2.09996 A64 2.09507 0.00034 0.00084 0.00196 0.00280 2.09788 A65 2.09039 -0.00073 -0.00195 -0.00310 -0.00504 2.08534 A66 2.11147 -0.00167 -0.00329 -0.00533 -0.00861 2.10285 A67 2.10520 -0.00071 -0.00057 -0.00705 -0.00762 2.09758 A68 2.06652 0.00238 0.00386 0.01236 0.01622 2.08273 D1 -0.65670 -0.00011 0.00232 0.02709 0.02937 -0.62733 D2 1.32269 0.00108 0.00616 0.06970 0.07589 1.39858 D3 -2.76844 0.00017 0.00368 0.04989 0.05359 -2.71485 D4 1.32436 0.00091 0.00476 0.05764 0.06213 1.38650 D5 -2.97944 0.00210 0.00860 0.10025 0.10865 -2.87079 D6 -0.78738 0.00119 0.00612 0.08044 0.08635 -0.70103 D7 -2.74592 0.00084 0.00566 0.03548 0.04107 -2.70485 D8 -0.76654 0.00204 0.00950 0.07809 0.08759 -0.67895 D9 1.42552 0.00112 0.00702 0.05827 0.06529 1.49081 D10 0.57904 0.00029 -0.00097 -0.02242 -0.02358 0.55546 D11 -1.45284 0.00205 0.00639 -0.00963 -0.00365 -1.45649 D12 2.75471 0.00124 0.00623 -0.02711 -0.02107 2.73363 D13 2.58510 0.00065 0.00171 -0.02500 -0.02336 2.56174 D14 -0.56864 0.00039 0.00105 -0.04049 -0.03940 -0.60804 D15 0.58507 -0.00007 -0.00104 -0.02659 -0.02758 0.55749 D16 -2.56867 -0.00033 -0.00170 -0.04209 -0.04362 -2.61230 D17 -1.46920 -0.00103 -0.00263 -0.06098 -0.06375 -1.53296 D18 1.66024 -0.00129 -0.00328 -0.07647 -0.07980 1.58045 D19 0.50838 0.00035 -0.00073 -0.01669 -0.01752 0.49086 D20 -1.45819 -0.00013 0.00135 -0.03500 -0.03382 -1.49201 D21 2.75351 -0.00052 0.00060 -0.04298 -0.04248 2.71103 D22 0.37765 0.00065 0.00359 0.08927 0.09279 0.47044 D23 -2.77628 0.00025 0.00149 0.06812 0.06962 -2.70665 D24 -1.67187 0.00148 0.00565 0.10965 0.11524 -1.55662 D25 1.45740 0.00108 0.00354 0.08850 0.09207 1.54947 D26 2.55235 0.00005 0.00060 0.07410 0.07469 2.62704 D27 -0.60157 -0.00036 -0.00150 0.05294 0.05152 -0.55005 D28 -0.16477 -0.00028 -0.00058 0.00169 0.00116 -0.16360 D29 1.89373 -0.00189 -0.00433 -0.01498 -0.01933 1.87440 D30 -2.24443 -0.00001 -0.00061 0.00321 0.00251 -2.24191 D31 -0.28587 0.00074 0.00202 0.01571 0.01769 -0.26818 D32 -2.36094 0.00075 0.00155 0.02152 0.02292 -2.33802 D33 1.77049 -0.00079 -0.00050 0.00901 0.00843 1.77892 D34 1.10099 0.00024 0.00098 0.01052 0.01160 1.11260 D35 -3.08487 0.00027 0.00114 0.01101 0.01224 -3.07263 D36 -0.99082 0.00013 0.00107 0.00793 0.00911 -0.98171 D37 3.13391 -0.00039 -0.00117 -0.00187 -0.00304 3.13087 D38 -1.05195 -0.00036 -0.00101 -0.00138 -0.00241 -1.05435 D39 1.04210 -0.00050 -0.00107 -0.00445 -0.00553 1.03657 D40 -1.01039 0.00028 0.00014 0.00343 0.00348 -1.00691 D41 1.08693 0.00031 0.00029 0.00392 0.00411 1.09105 D42 -3.10220 0.00017 0.00023 0.00085 0.00099 -3.10122 D43 1.04553 -0.00056 -0.00151 0.00531 0.00379 1.04932 D44 -3.13892 -0.00063 -0.00192 0.00439 0.00247 -3.13645 D45 -1.04153 -0.00055 -0.00157 0.00571 0.00413 -1.03739 D46 -0.98812 0.00013 0.00037 0.01288 0.01331 -0.97481 D47 1.11062 0.00006 -0.00004 0.01196 0.01199 1.12260 D48 -3.07518 0.00014 0.00031 0.01328 0.01365 -3.06153 D49 -3.10918 0.00063 0.00212 0.01650 0.01855 -3.09063 D50 -1.01045 0.00057 0.00170 0.01557 0.01722 -0.99322 D51 1.08695 0.00065 0.00206 0.01690 0.01889 1.10583 D52 3.13973 -0.00054 -0.00227 -0.02294 -0.02526 3.11447 D53 -0.00217 -0.00051 -0.00202 -0.02246 -0.02453 -0.02670 D54 0.01043 -0.00012 -0.00016 -0.00181 -0.00194 0.00848 D55 -3.13147 -0.00009 0.00009 -0.00133 -0.00121 -3.13268 D56 -3.13659 0.00058 0.00232 0.02462 0.02694 -3.10965 D57 0.00468 0.00046 0.00199 0.02036 0.02238 0.02707 D58 -0.00672 0.00019 0.00030 0.00448 0.00476 -0.00197 D59 3.13455 0.00007 -0.00002 0.00022 0.00020 3.13475 D60 -0.00819 0.00005 0.00020 0.00055 0.00073 -0.00747 D61 3.13470 0.00001 0.00002 -0.00047 -0.00045 3.13424 D62 3.13370 0.00002 -0.00004 0.00007 0.00001 3.13370 D63 -0.00660 -0.00002 -0.00022 -0.00094 -0.00117 -0.00777 D64 0.00198 -0.00004 -0.00036 -0.00183 -0.00219 -0.00021 D65 -3.13974 -0.00009 -0.00039 -0.00281 -0.00320 3.14024 D66 -3.14091 0.00000 -0.00018 -0.00082 -0.00101 3.14126 D67 0.00055 -0.00005 -0.00022 -0.00180 -0.00202 -0.00147 D68 0.00170 0.00011 0.00050 0.00446 0.00499 0.00668 D69 -3.13802 -0.00006 -0.00006 -0.00114 -0.00119 -3.13921 D70 -3.13976 0.00016 0.00054 0.00544 0.00599 -3.13377 D71 0.00370 -0.00001 -0.00002 -0.00016 -0.00018 0.00352 D72 0.00075 -0.00019 -0.00049 -0.00588 -0.00635 -0.00560 D73 -3.14053 -0.00007 -0.00017 -0.00163 -0.00177 3.14089 D74 3.14047 -0.00002 0.00007 -0.00027 -0.00020 3.14027 D75 -0.00081 0.00010 0.00040 0.00398 0.00439 0.00358 D76 -3.13719 -0.00065 -0.00203 -0.02662 -0.02869 3.11731 D77 0.00074 -0.00082 -0.00248 -0.03370 -0.03618 -0.03544 D78 0.01608 -0.00037 -0.00140 -0.01161 -0.01299 0.00309 D79 -3.12917 -0.00055 -0.00185 -0.01869 -0.02048 3.13353 D80 -3.14090 0.00058 0.00187 0.02429 0.02621 -3.11470 D81 -0.00195 0.00048 0.00157 0.02070 0.02234 0.02038 D82 -0.01130 0.00030 0.00117 0.00896 0.01013 -0.00117 D83 3.12765 0.00020 0.00087 0.00537 0.00626 3.13391 D84 -0.00897 0.00020 0.00073 0.00627 0.00694 -0.00204 D85 3.13577 0.00003 0.00014 0.00034 0.00044 3.13622 D86 3.13626 0.00038 0.00119 0.01334 0.01455 -3.13238 D87 -0.00218 0.00021 0.00060 0.00742 0.00805 0.00587 D88 -0.00328 0.00008 0.00026 0.00207 0.00230 -0.00098 D89 3.14042 -0.00007 -0.00030 -0.00233 -0.00263 3.13779 D90 3.13516 0.00025 0.00084 0.00799 0.00881 -3.13921 D91 -0.00433 0.00010 0.00028 0.00359 0.00388 -0.00045 D92 0.00800 -0.00014 -0.00048 -0.00465 -0.00511 0.00289 D93 -3.13606 -0.00016 -0.00058 -0.00507 -0.00561 3.14152 D94 -3.13569 0.00000 0.00008 -0.00025 -0.00018 -3.13587 D95 0.00343 -0.00002 -0.00002 -0.00067 -0.00068 0.00276 D96 -0.00062 -0.00006 -0.00027 -0.00098 -0.00120 -0.00182 D97 -3.13962 0.00005 0.00004 0.00256 0.00266 -3.13696 D98 -3.13975 -0.00004 -0.00017 -0.00056 -0.00072 -3.14047 D99 0.00443 0.00007 0.00013 0.00298 0.00315 0.00758 Item Value Threshold Converged? Maximum Force 0.012579 0.000450 NO RMS Force 0.003326 0.000300 NO Maximum Displacement 0.483358 0.001800 NO RMS Displacement 0.083273 0.001200 NO Predicted change in Energy=-2.968593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061935 -0.000835 0.032652 2 6 0 -0.037356 0.000019 1.568996 3 8 0 1.372455 0.002824 1.840607 4 6 0 2.048943 0.642967 0.752486 5 8 0 1.068192 0.825056 -0.271275 6 6 0 2.553343 2.021109 1.169079 7 1 0 3.300056 1.922475 1.961377 8 1 0 3.007605 2.536382 0.317995 9 1 0 1.723071 2.628159 1.538768 10 6 0 3.169194 -0.280895 0.276578 11 1 0 2.755210 -1.235309 -0.059034 12 1 0 3.712653 0.179326 -0.553278 13 1 0 3.870973 -0.479033 1.091496 14 1 0 -0.496310 0.944290 1.901057 15 6 0 -0.672013 -1.142755 2.329859 16 6 0 -0.799200 -2.433359 1.802456 17 6 0 -1.364776 -3.458837 2.561806 18 6 0 -1.803186 -3.210222 3.862987 19 6 0 -1.672701 -1.929010 4.401850 20 6 0 -1.114357 -0.905465 3.637570 21 1 0 -1.014441 0.090933 4.058838 22 1 0 -2.008378 -1.725096 5.413754 23 1 0 -2.244052 -4.008201 4.452227 24 1 0 -1.461848 -4.451946 2.134492 25 1 0 -0.457889 -2.649147 0.795593 26 1 0 0.124835 -1.023424 -0.332049 27 6 0 -1.290536 0.564355 -0.648155 28 6 0 -1.151983 1.227873 -1.873999 29 6 0 -2.269278 1.733115 -2.537772 30 6 0 -3.543169 1.580429 -1.986881 31 6 0 -3.688961 0.917567 -0.768164 32 6 0 -2.570397 0.413396 -0.101820 33 1 0 -2.702728 -0.103338 0.843145 34 1 0 -4.673836 0.792264 -0.329120 35 1 0 -4.413152 1.976657 -2.501416 36 1 0 -2.142907 2.249122 -3.484684 37 1 0 -0.163040 1.354928 -2.299117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536541 0.000000 3 O 2.307853 1.435739 0.000000 4 C 2.321302 2.330818 1.432280 0.000000 5 O 1.432359 2.299895 2.286632 1.429376 0.000000 6 C 3.495626 3.310054 2.432884 1.525531 2.389736 7 H 4.326902 3.871449 2.723104 2.159594 3.342197 8 H 3.992613 4.155710 3.378014 2.166295 2.652772 9 H 3.516566 3.163406 2.665787 2.159958 2.637480 10 C 3.252403 3.468605 2.398949 1.528062 2.436695 11 H 3.077114 3.460482 2.655865 2.164555 2.671363 12 H 3.824040 4.312629 3.352367 2.165160 2.736726 13 H 4.100925 3.966426 2.652536 2.166474 3.378369 14 H 2.138429 1.101159 2.093393 2.808616 2.679722 15 C 2.636918 1.512493 2.394069 3.616698 3.696822 16 C 3.097247 2.560516 3.263821 4.321821 4.290079 17 C 4.477923 3.835545 4.471650 5.634883 5.683082 18 C 5.291841 4.322753 4.949583 6.273848 6.451387 19 C 5.040071 3.797442 4.423225 5.812362 6.077455 20 C 3.862821 2.501766 3.199734 4.552781 4.799718 21 H 4.138341 2.676243 3.259691 4.541038 4.860677 22 H 5.976451 4.652216 5.213743 6.617929 6.948964 23 H 6.352422 5.408175 5.999000 7.331524 7.526141 24 H 5.117605 4.708392 5.288158 6.339853 6.327366 25 H 2.784316 2.791609 3.387501 4.138125 3.941727 26 H 1.101626 2.165113 2.707429 2.766815 2.076173 27 C 1.514067 2.608582 3.687923 3.622167 2.402832 28 C 2.516594 3.821549 4.655301 4.181681 2.767699 29 C 3.806051 4.985042 5.952002 5.537260 4.135249 30 C 4.324107 5.237622 6.426652 6.297196 4.977805 31 C 3.826236 4.431527 5.767180 5.942332 4.783927 32 C 2.545988 3.062483 4.414484 4.703280 3.665721 33 H 2.764271 2.764372 4.196822 4.810776 4.040258 34 H 4.693561 5.072223 6.472137 6.810867 5.742412 35 H 5.409719 6.294676 7.498161 7.356988 6.028668 36 H 4.665233 5.918741 6.764787 6.172920 4.760789 37 H 2.699160 4.100473 4.617710 3.835628 2.430811 6 7 8 9 10 6 C 0.000000 7 H 1.093181 0.000000 8 H 1.093711 1.778514 0.000000 9 H 1.092945 1.778614 1.774468 0.000000 10 C 2.544613 2.776782 2.822211 3.485253 0.000000 11 H 3.486154 3.788208 3.798882 4.306351 1.093126 12 H 2.775370 3.087442 2.609966 3.785746 1.093532 13 H 2.827168 2.617228 3.230547 3.803705 1.093547 14 H 3.315979 3.920826 4.161522 2.809328 4.192366 15 C 4.664801 5.030780 5.578820 4.536744 4.440004 16 C 5.610971 5.983514 6.433794 5.661302 4.765454 17 C 6.879038 7.147006 7.752100 6.901661 5.989863 18 C 7.321428 7.483567 8.290605 7.205773 6.794692 19 C 6.626741 6.746714 7.650023 6.363669 6.571004 20 C 5.301916 5.503990 6.313197 4.994243 5.480435 21 H 4.980499 5.135053 6.012569 4.503581 5.652128 22 H 7.270530 7.307745 8.323883 6.920264 7.435290 23 H 8.375359 8.492019 9.354322 8.262420 7.786661 24 H 7.678166 7.958577 8.491902 7.786301 6.503542 25 H 5.569408 6.031661 6.255195 5.758372 4.362766 26 H 4.173754 4.901036 4.626569 4.403223 3.192162 27 C 4.494428 5.452310 4.826630 4.257200 4.632362 28 C 4.859937 5.917198 4.880492 4.676934 5.057067 29 C 6.089447 7.162101 6.053606 5.775650 6.446222 30 C 6.879080 7.907937 7.009917 6.423490 7.324179 31 C 6.628505 7.570111 6.974546 6.126838 7.040034 32 C 5.518391 6.402837 5.983095 5.102017 5.793801 33 H 5.678538 6.433333 6.312829 5.247158 5.901864 34 H 7.482431 8.372975 7.903495 6.912303 7.939248 35 H 7.874424 8.911399 7.958015 7.375688 8.384853 36 H 6.615456 7.706629 6.408640 6.350159 6.983301 37 H 4.455437 5.519688 4.277628 4.461827 4.518175 11 12 13 14 15 11 H 0.000000 12 H 1.778248 0.000000 13 H 1.772174 1.778702 0.000000 14 H 4.377783 4.931968 4.664161 0.000000 15 C 4.178663 5.411624 4.755291 2.137873 0.000000 16 C 4.187397 5.721226 5.112276 3.392636 1.399996 17 C 5.365367 6.979990 6.201138 4.536337 2.428571 18 C 6.329415 7.836894 6.880162 4.776720 2.811486 19 C 6.323535 7.615800 6.617643 3.986691 2.431608 20 C 5.361644 6.483827 5.614077 2.611331 1.400744 21 H 5.738123 6.604911 5.744324 2.377540 2.151421 22 H 7.272074 8.483070 7.402794 4.663797 3.411070 23 H 7.282378 8.835881 7.819404 5.838684 3.896990 24 H 5.739502 7.446358 6.731335 5.486904 3.407749 25 H 3.612939 5.216621 4.851392 3.759829 2.160796 26 H 2.652980 3.790514 4.044304 3.040474 2.781179 27 C 4.466980 5.018880 5.545829 2.696967 3.487889 28 C 4.962611 5.148635 6.077645 3.842054 4.850018 29 C 6.340438 6.491224 7.467789 4.844468 5.875008 30 C 7.163417 7.527633 8.287780 4.980370 5.856067 31 C 6.831183 7.441442 7.909578 4.161547 4.790057 32 C 5.575136 6.303596 6.611481 2.931758 3.455218 33 H 5.646624 6.571683 6.589110 2.661763 2.722960 34 H 7.705499 8.411845 8.754891 4.737987 5.179677 35 H 8.226017 8.547184 9.357679 5.982408 6.860618 36 H 6.918662 6.867662 8.034364 5.781010 6.890375 37 H 4.499276 4.410328 5.579690 4.233339 5.284402 16 17 18 19 20 16 C 0.000000 17 C 1.395741 0.000000 18 C 2.420184 1.395380 0.000000 19 C 2.788229 2.412665 1.396032 0.000000 20 C 2.408616 2.782030 2.416031 1.394100 0.000000 21 H 3.392586 3.868425 3.399721 2.152006 1.086397 22 H 3.873657 3.399072 2.156985 1.085454 2.150790 23 H 3.404264 2.156066 1.085513 2.156853 3.401007 24 H 2.150359 1.085488 2.155477 3.398614 3.867496 25 H 1.084818 2.144189 3.396105 3.872913 3.398266 26 H 2.719902 4.065042 5.108587 5.144027 4.160214 27 C 3.902973 5.147372 5.904290 5.644951 4.534187 28 C 5.200519 6.456539 7.282428 7.044383 5.910156 29 C 6.193401 7.333497 8.100835 7.869270 6.814015 30 C 6.164328 7.129527 7.758791 7.525337 6.611599 31 C 5.117373 5.970213 6.484006 6.236773 5.418719 32 C 3.855829 4.852073 5.425763 5.155168 4.224036 33 H 3.157957 4.000410 4.425081 4.130183 3.312875 34 H 5.473670 6.113852 6.467943 6.228500 5.593460 35 H 7.143683 8.029533 8.615176 8.391626 7.541606 36 H 7.189230 8.351426 9.160137 8.937298 7.857215 37 H 5.619495 6.945868 7.842334 7.613559 6.423289 21 22 23 24 25 21 H 0.000000 22 H 2.474200 0.000000 23 H 4.297627 2.488502 0.000000 24 H 4.953891 4.299763 2.486091 0.000000 25 H 4.297273 4.958356 4.290499 2.459811 0.000000 26 H 4.671149 6.169050 6.116356 4.511779 2.062551 27 C 4.738792 6.519481 6.916022 5.738968 3.619987 28 C 6.042359 7.909790 8.284336 6.958761 4.758127 29 C 6.912789 8.674909 9.045631 7.793393 5.796263 30 C 6.720401 8.249332 8.624535 7.596523 5.928779 31 C 5.579993 6.929944 7.321436 6.497469 5.060297 32 C 4.453769 5.942269 6.355813 5.468228 3.827167 33 H 3.637133 4.899253 5.337022 4.702951 3.394511 34 H 5.756493 6.813396 7.197888 6.624801 5.557202 35 H 7.625229 9.062882 9.427442 8.457468 6.921880 36 H 7.926912 9.746522 10.107367 8.771732 6.719605 37 H 6.538055 8.507656 8.869860 7.420484 5.069200 26 27 28 29 30 26 H 0.000000 27 C 2.150405 0.000000 28 C 3.012675 1.400766 0.000000 29 C 4.265619 2.427877 1.394351 0.000000 30 C 4.792992 2.810507 2.419672 1.396278 0.000000 31 C 4.301474 2.427262 2.784855 2.410836 1.394960 32 C 3.062961 1.399756 2.411616 2.786789 2.421097 33 H 3.197303 2.159648 3.399971 3.871827 3.398597 34 H 5.130689 3.405942 3.870382 3.397829 2.155872 35 H 5.856617 3.896139 3.404343 2.157968 1.085639 36 H 5.078516 3.407472 2.149229 1.085760 2.156686 37 H 3.099805 2.149867 1.083917 2.153188 3.402001 31 32 33 34 35 31 C 0.000000 32 C 1.396205 0.000000 33 H 2.147375 1.085119 0.000000 34 H 1.085559 2.149340 2.462027 0.000000 35 H 2.156453 3.405524 4.293952 2.487894 0.000000 36 H 3.397470 3.872520 4.957577 4.299491 2.488988 37 H 3.868749 3.392635 4.295389 4.954267 4.300107 36 37 36 H 0.000000 37 H 2.474878 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.681305 0.444616 0.462293 2 6 0 -0.544505 0.515192 -0.461485 3 8 0 -0.914039 1.898443 -0.354684 4 6 0 0.258933 2.666273 -0.061428 5 8 0 1.290326 1.719368 0.226172 6 6 0 0.691232 3.474594 -1.280847 7 1 0 -0.080476 4.204750 -1.538498 8 1 0 1.625576 4.005395 -1.077241 9 1 0 0.848984 2.810236 -2.134236 10 6 0 -0.034468 3.540240 1.157207 11 1 0 -0.289229 2.915980 2.017625 12 1 0 0.840433 4.146498 1.407827 13 1 0 -0.878425 4.205325 0.954123 14 1 0 -0.197049 0.286079 -1.480962 15 6 0 -1.760316 -0.332617 -0.160390 16 6 0 -2.093746 -0.757231 1.131321 17 6 0 -3.246191 -1.511866 1.356023 18 6 0 -4.086513 -1.845113 0.293060 19 6 0 -3.768158 -1.419009 -0.997673 20 6 0 -2.612141 -0.672001 -1.219302 21 1 0 -2.366133 -0.342077 -2.224732 22 1 0 -4.415953 -1.670703 -1.831471 23 1 0 -4.981894 -2.433126 0.468761 24 1 0 -3.485741 -1.838475 2.363111 25 1 0 -1.457644 -0.502512 1.972346 26 1 0 0.343174 0.390113 1.509325 27 6 0 1.694590 -0.649051 0.198580 28 6 0 3.050247 -0.404659 0.452771 29 6 0 4.002090 -1.402523 0.246672 30 6 0 3.612486 -2.661472 -0.214681 31 6 0 2.263690 -2.912992 -0.466477 32 6 0 1.310297 -1.913578 -0.262513 33 1 0 0.264946 -2.128014 -0.459346 34 1 0 1.947700 -3.887519 -0.825483 35 1 0 4.353475 -3.437767 -0.378737 36 1 0 5.049214 -1.194117 0.444089 37 1 0 3.355742 0.574641 0.802800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4395193 0.3176022 0.2086810 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1401.2843515770 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.52D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.009289 0.006207 -0.006252 Ang= 1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.091767387 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000285515 0.000233599 -0.001015824 2 6 0.000073766 0.001385762 -0.000074362 3 8 -0.000595129 0.000081940 0.000982999 4 6 0.000028052 0.000071014 -0.000008469 5 8 -0.001007599 -0.002166163 -0.001334611 6 6 -0.000146174 -0.000148607 0.000465506 7 1 0.000697896 0.000209400 0.000589278 8 1 0.000304900 0.000187592 -0.000638417 9 1 -0.000561817 0.000110337 0.000179569 10 6 -0.000638861 0.000033892 0.000114101 11 1 -0.000448212 -0.000435175 -0.000189108 12 1 0.000464349 0.000282665 -0.000535677 13 1 0.000392647 0.000030039 0.000641903 14 1 0.001954639 0.000525225 0.001951727 15 6 -0.000500605 0.000113780 -0.000836551 16 6 0.000368371 -0.000855533 0.001078531 17 6 0.000223365 0.000817288 -0.000004000 18 6 0.000360578 0.000693436 -0.000192851 19 6 -0.000053341 -0.000293750 -0.000555449 20 6 -0.000784475 -0.000649062 -0.000089520 21 1 -0.000015933 0.000706604 0.000170008 22 1 -0.000302712 0.000062139 0.000853638 23 1 -0.000288199 -0.000635442 0.000473321 24 1 -0.000124487 -0.000820410 -0.000305258 25 1 0.000128539 -0.000333688 -0.000390870 26 1 0.000756985 0.000616887 -0.001197704 27 6 0.000431655 0.000321311 0.000241269 28 6 -0.000811335 0.000439777 -0.000707371 29 6 -0.000107364 -0.000343211 0.000880303 30 6 0.000566265 -0.000297113 0.000533702 31 6 0.000428775 0.000211009 -0.000419137 32 6 -0.000153241 -0.000598267 -0.000579249 33 1 0.000046188 -0.000311991 0.000662037 34 1 -0.000901023 0.000035332 0.000338440 35 1 -0.000687539 0.000165289 -0.000430063 36 1 -0.000005438 0.000398493 -0.000767173 37 1 0.000620998 0.000155600 0.000115330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166163 RMS 0.000621789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002251264 RMS 0.000490054 Search for a local minimum. Step number 3 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.36D-03 DEPred=-2.97D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 8.4853D-01 1.1183D+00 Trust test= 1.13D+00 RLast= 3.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00265 0.00472 0.00514 0.00947 Eigenvalues --- 0.01493 0.01866 0.01875 0.02790 0.02807 Eigenvalues --- 0.02824 0.02825 0.02830 0.02833 0.02846 Eigenvalues --- 0.02847 0.02857 0.02858 0.02863 0.02864 Eigenvalues --- 0.02866 0.02866 0.02867 0.02870 0.04266 Eigenvalues --- 0.04560 0.04828 0.04910 0.05299 0.05573 Eigenvalues --- 0.05582 0.05600 0.05625 0.07747 0.08928 Eigenvalues --- 0.08938 0.09388 0.14284 0.14988 0.15792 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16042 Eigenvalues --- 0.16650 0.19416 0.20311 0.21994 0.22000 Eigenvalues --- 0.22000 0.22007 0.23419 0.23515 0.24933 Eigenvalues --- 0.25007 0.27210 0.28681 0.28732 0.30444 Eigenvalues --- 0.30715 0.31655 0.31893 0.32151 0.32159 Eigenvalues --- 0.32167 0.32202 0.32222 0.32391 0.33180 Eigenvalues --- 0.33224 0.33239 0.33245 0.33274 0.33300 Eigenvalues --- 0.33304 0.33522 0.33581 0.33921 0.37612 Eigenvalues --- 0.39198 0.42545 0.42797 0.50302 0.50388 Eigenvalues --- 0.50429 0.50518 0.55738 0.56009 0.56202 Eigenvalues --- 0.56433 0.56720 0.56769 0.56944 0.57070 RFO step: Lambda=-9.32185979D-04 EMin= 2.63328009D-03 Quartic linear search produced a step of -0.00491. Iteration 1 RMS(Cart)= 0.08365096 RMS(Int)= 0.00229924 Iteration 2 RMS(Cart)= 0.00391941 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90364 0.00225 0.00000 0.00768 0.00768 2.91132 R2 2.70677 -0.00146 -0.00006 -0.00257 -0.00262 2.70414 R3 2.08177 -0.00005 0.00005 -0.00141 -0.00136 2.08041 R4 2.86117 0.00059 0.00006 0.00070 0.00076 2.86193 R5 2.71315 -0.00070 -0.00009 -0.00018 -0.00027 2.71288 R6 2.08089 0.00022 0.00007 -0.00087 -0.00080 2.08009 R7 2.85820 0.00141 0.00006 0.00339 0.00344 2.86164 R8 2.70662 0.00039 -0.00005 0.00254 0.00250 2.70911 R9 2.70113 0.00111 -0.00003 0.00413 0.00410 2.70523 R10 2.88284 0.00057 0.00004 0.00097 0.00101 2.88385 R11 2.88762 -0.00011 0.00003 -0.00122 -0.00118 2.88644 R12 2.06581 0.00088 0.00007 0.00110 0.00116 2.06697 R13 2.06681 0.00071 0.00007 0.00059 0.00066 2.06747 R14 2.06537 0.00054 0.00007 -0.00004 0.00003 2.06540 R15 2.06571 0.00061 0.00007 0.00018 0.00025 2.06595 R16 2.06648 0.00076 0.00006 0.00075 0.00081 2.06729 R17 2.06650 0.00072 0.00007 0.00057 0.00064 2.06715 R18 2.64561 0.00088 -0.00012 0.00475 0.00464 2.65025 R19 2.64702 0.00075 -0.00012 0.00455 0.00443 2.65146 R20 2.63757 -0.00001 -0.00011 0.00303 0.00292 2.64049 R21 2.05001 0.00047 0.00007 -0.00013 -0.00006 2.04995 R22 2.63689 0.00021 -0.00011 0.00335 0.00324 2.64012 R23 2.05128 0.00088 0.00007 0.00096 0.00103 2.05230 R24 2.63812 -0.00017 -0.00011 0.00279 0.00267 2.64079 R25 2.05132 0.00084 0.00007 0.00083 0.00090 2.05222 R26 2.63447 0.00036 -0.00011 0.00362 0.00351 2.63798 R27 2.05121 0.00091 0.00007 0.00102 0.00109 2.05230 R28 2.05299 0.00072 0.00007 0.00052 0.00059 2.05358 R29 2.64706 0.00066 -0.00012 0.00442 0.00430 2.65137 R30 2.64515 0.00055 -0.00011 0.00401 0.00391 2.64906 R31 2.63494 0.00023 -0.00011 0.00338 0.00327 2.63821 R32 2.04831 0.00054 0.00008 -0.00022 -0.00014 2.04817 R33 2.63858 0.00021 -0.00011 0.00346 0.00335 2.64193 R34 2.05179 0.00086 0.00007 0.00096 0.00103 2.05282 R35 2.63609 -0.00012 -0.00011 0.00276 0.00265 2.63874 R36 2.05156 0.00081 0.00007 0.00076 0.00083 2.05239 R37 2.63844 0.00034 -0.00012 0.00373 0.00362 2.64206 R38 2.05141 0.00095 0.00007 0.00114 0.00121 2.05262 R39 2.05058 0.00072 0.00005 0.00082 0.00087 2.05145 A1 1.77136 -0.00017 -0.00006 0.00082 0.00077 1.77212 A2 1.90585 0.00111 0.00017 0.00815 0.00833 1.91418 A3 2.05146 -0.00105 -0.00002 -0.00480 -0.00483 2.04664 A4 1.90839 -0.00075 -0.00018 -0.01122 -0.01139 1.89700 A5 1.90666 0.00105 0.00009 0.00774 0.00784 1.91451 A6 1.91264 -0.00021 -0.00003 -0.00147 -0.00148 1.91116 A7 1.77712 0.00025 0.00001 0.00106 0.00108 1.77820 A8 1.87059 0.00075 -0.00001 0.01114 0.01113 1.88173 A9 2.08962 -0.00017 0.00007 -0.00064 -0.00057 2.08904 A10 1.92895 -0.00065 -0.00021 -0.01305 -0.01327 1.91568 A11 1.89478 -0.00012 0.00005 0.00066 0.00071 1.89549 A12 1.89792 -0.00013 0.00004 -0.00077 -0.00077 1.89715 A13 1.89752 -0.00030 -0.00006 -0.00223 -0.00229 1.89523 A14 1.85146 0.00025 0.00003 0.00274 0.00277 1.85423 A15 1.93100 -0.00021 -0.00003 -0.00072 -0.00074 1.93025 A16 1.88878 -0.00022 0.00003 -0.00398 -0.00395 1.88483 A17 1.88322 -0.00001 0.00008 -0.00064 -0.00056 1.88266 A18 1.93582 -0.00020 -0.00002 -0.00068 -0.00071 1.93512 A19 1.97016 0.00038 -0.00009 0.00329 0.00321 1.97337 A20 1.89224 0.00011 -0.00004 -0.00074 -0.00079 1.89145 A21 1.92011 0.00054 0.00004 0.00278 0.00283 1.92294 A22 1.92883 -0.00028 0.00004 -0.00279 -0.00275 1.92608 A23 1.92086 -0.00038 0.00005 -0.00358 -0.00353 1.91733 A24 1.89947 -0.00011 -0.00004 0.00046 0.00042 1.89989 A25 1.90061 -0.00002 -0.00006 0.00176 0.00170 1.90231 A26 1.89342 0.00025 -0.00003 0.00145 0.00140 1.89483 A27 1.92394 -0.00031 0.00005 -0.00305 -0.00300 1.92094 A28 1.92436 0.00022 0.00004 0.00059 0.00063 1.92499 A29 1.92616 -0.00026 0.00002 -0.00220 -0.00217 1.92399 A30 1.89935 0.00007 -0.00004 0.00168 0.00164 1.90099 A31 1.88982 0.00026 -0.00004 0.00212 0.00207 1.89189 A32 1.89953 0.00002 -0.00004 0.00099 0.00095 1.90047 A33 2.14734 0.00106 0.00001 0.00383 0.00383 2.15117 A34 2.06480 -0.00038 0.00003 -0.00225 -0.00223 2.06257 A35 2.07051 -0.00069 -0.00003 -0.00176 -0.00179 2.06872 A36 2.10502 0.00016 0.00002 0.00027 0.00030 2.10532 A37 2.09953 0.00016 0.00003 0.00052 0.00055 2.10007 A38 2.07864 -0.00033 -0.00005 -0.00080 -0.00085 2.07779 A39 2.09871 0.00018 -0.00001 0.00067 0.00067 2.09937 A40 2.08778 -0.00002 0.00002 -0.00036 -0.00034 2.08744 A41 2.09670 -0.00016 -0.00002 -0.00031 -0.00033 2.09637 A42 2.08758 0.00005 -0.00001 -0.00003 -0.00004 2.08754 A43 2.09764 -0.00002 0.00001 -0.00004 -0.00004 2.09760 A44 2.09797 -0.00003 0.00000 0.00008 0.00008 2.09804 A45 2.09397 -0.00008 0.00000 -0.00049 -0.00049 2.09348 A46 2.09826 -0.00007 -0.00001 -0.00005 -0.00006 2.09820 A47 2.09094 0.00015 0.00002 0.00054 0.00056 2.09150 A48 2.11054 0.00037 0.00002 0.00135 0.00137 2.11191 A49 2.08098 -0.00027 0.00003 -0.00198 -0.00195 2.07903 A50 2.09166 -0.00011 -0.00005 0.00064 0.00059 2.09225 A51 2.08296 0.00151 0.00003 0.00505 0.00507 2.08802 A52 2.12491 -0.00133 0.00003 -0.00594 -0.00592 2.11899 A53 2.07498 -0.00019 -0.00005 0.00069 0.00063 2.07561 A54 2.10479 -0.00019 0.00004 -0.00145 -0.00141 2.10338 A55 2.08174 -0.00017 0.00004 -0.00230 -0.00226 2.07948 A56 2.09660 0.00036 -0.00008 0.00371 0.00363 2.10023 A57 2.09858 0.00019 0.00000 0.00079 0.00079 2.09937 A58 2.08761 0.00001 0.00002 -0.00023 -0.00021 2.08740 A59 2.09699 -0.00020 -0.00002 -0.00056 -0.00058 2.09641 A60 2.08519 0.00015 -0.00001 0.00054 0.00053 2.08572 A61 2.09927 -0.00004 0.00000 -0.00004 -0.00004 2.09923 A62 2.09872 -0.00011 0.00001 -0.00050 -0.00049 2.09823 A63 2.09996 -0.00014 -0.00001 -0.00053 -0.00054 2.09942 A64 2.09788 -0.00006 -0.00001 -0.00007 -0.00008 2.09780 A65 2.08534 0.00019 0.00002 0.00060 0.00062 2.08597 A66 2.10285 0.00018 0.00004 -0.00003 0.00001 2.10286 A67 2.09758 -0.00022 0.00004 -0.00203 -0.00200 2.09558 A68 2.08273 0.00004 -0.00008 0.00207 0.00199 2.08473 D1 -0.62733 0.00001 -0.00014 0.00106 0.00092 -0.62641 D2 1.39858 -0.00031 -0.00037 -0.00875 -0.00912 1.38945 D3 -2.71485 0.00006 -0.00026 -0.00025 -0.00051 -2.71535 D4 1.38650 -0.00048 -0.00031 -0.00802 -0.00832 1.37817 D5 -2.87079 -0.00079 -0.00053 -0.01783 -0.01837 -2.88916 D6 -0.70103 -0.00043 -0.00042 -0.00933 -0.00975 -0.71078 D7 -2.70485 -0.00062 -0.00020 -0.00664 -0.00684 -2.71169 D8 -0.67895 -0.00094 -0.00043 -0.01644 -0.01688 -0.69583 D9 1.49081 -0.00057 -0.00032 -0.00795 -0.00826 1.48255 D10 0.55546 -0.00034 0.00012 -0.00399 -0.00388 0.55158 D11 -1.45649 -0.00122 0.00002 -0.00922 -0.00920 -1.46569 D12 2.73363 -0.00115 0.00010 -0.00534 -0.00521 2.72842 D13 2.56174 -0.00049 0.00011 -0.05795 -0.05785 2.50389 D14 -0.60804 -0.00062 0.00019 -0.06623 -0.06604 -0.67409 D15 0.55749 -0.00038 0.00014 -0.06171 -0.06157 0.49592 D16 -2.61230 -0.00051 0.00021 -0.06998 -0.06976 -2.68206 D17 -1.53296 0.00002 0.00031 -0.05183 -0.05152 -1.58447 D18 1.58045 -0.00012 0.00039 -0.06011 -0.05971 1.52073 D19 0.49086 -0.00028 0.00009 -0.00053 -0.00044 0.49041 D20 -1.49201 -0.00101 0.00017 -0.00861 -0.00842 -1.50043 D21 2.71103 -0.00039 0.00021 -0.00032 -0.00012 2.71091 D22 0.47044 0.00056 -0.00046 0.12300 0.12255 0.59299 D23 -2.70665 0.00047 -0.00034 0.11682 0.11648 -2.59017 D24 -1.55662 0.00043 -0.00057 0.12149 0.12093 -1.43570 D25 1.54947 0.00034 -0.00045 0.11531 0.11485 1.66432 D26 2.62704 0.00136 -0.00037 0.13732 0.13696 2.76400 D27 -0.55005 0.00127 -0.00025 0.13114 0.13088 -0.41917 D28 -0.16360 -0.00007 -0.00001 -0.00234 -0.00235 -0.16595 D29 1.87440 -0.00005 0.00009 -0.00192 -0.00183 1.87257 D30 -2.24191 0.00014 -0.00001 -0.00097 -0.00097 -2.24289 D31 -0.26818 -0.00010 -0.00009 0.00315 0.00307 -0.26511 D32 -2.33802 0.00002 -0.00011 0.00287 0.00276 -2.33526 D33 1.77892 -0.00032 -0.00004 -0.00037 -0.00041 1.77851 D34 1.11260 -0.00009 -0.00006 0.00318 0.00312 1.11572 D35 -3.07263 -0.00006 -0.00006 0.00377 0.00370 -3.06893 D36 -0.98171 -0.00017 -0.00004 0.00151 0.00146 -0.98025 D37 3.13087 0.00010 0.00001 0.00570 0.00571 3.13659 D38 -1.05435 0.00013 0.00001 0.00629 0.00630 -1.04806 D39 1.03657 0.00001 0.00003 0.00402 0.00406 1.04062 D40 -1.00691 0.00009 -0.00002 0.00654 0.00652 -1.00039 D41 1.09105 0.00012 -0.00002 0.00713 0.00711 1.09816 D42 -3.10122 0.00001 0.00000 0.00487 0.00487 -3.09635 D43 1.04932 0.00007 -0.00002 0.00471 0.00469 1.05402 D44 -3.13645 0.00010 -0.00001 0.00522 0.00521 -3.13124 D45 -1.03739 0.00011 -0.00002 0.00542 0.00540 -1.03200 D46 -0.97481 0.00000 -0.00007 0.00412 0.00406 -0.97075 D47 1.12260 0.00004 -0.00006 0.00464 0.00458 1.12718 D48 -3.06153 0.00004 -0.00007 0.00483 0.00476 -3.05676 D49 -3.09063 -0.00011 -0.00009 0.00314 0.00305 -3.08759 D50 -0.99322 -0.00007 -0.00008 0.00365 0.00356 -0.98966 D51 1.10583 -0.00007 -0.00009 0.00385 0.00375 1.10958 D52 3.11447 -0.00011 0.00012 -0.00656 -0.00645 3.10802 D53 -0.02670 -0.00004 0.00012 -0.00441 -0.00430 -0.03100 D54 0.00848 -0.00002 0.00001 -0.00035 -0.00034 0.00814 D55 -3.13268 0.00004 0.00001 0.00180 0.00180 -3.13088 D56 -3.10965 0.00004 -0.00013 0.00524 0.00509 -3.10456 D57 0.02707 0.00010 -0.00011 0.00696 0.00684 0.03391 D58 -0.00197 -0.00001 -0.00002 -0.00055 -0.00057 -0.00254 D59 3.13475 0.00006 0.00000 0.00118 0.00118 3.13593 D60 -0.00747 0.00001 0.00000 0.00019 0.00019 -0.00728 D61 3.13424 0.00002 0.00000 0.00063 0.00063 3.13487 D62 3.13370 -0.00006 0.00000 -0.00193 -0.00193 3.13177 D63 -0.00777 -0.00004 0.00001 -0.00149 -0.00149 -0.00926 D64 -0.00021 0.00004 0.00001 0.00085 0.00087 0.00065 D65 3.14024 0.00002 0.00002 0.00050 0.00052 3.14076 D66 3.14126 0.00002 0.00000 0.00041 0.00042 -3.14150 D67 -0.00147 0.00001 0.00001 0.00007 0.00007 -0.00139 D68 0.00668 -0.00007 -0.00002 -0.00175 -0.00177 0.00491 D69 -3.13921 -0.00002 0.00001 -0.00061 -0.00061 -3.13982 D70 -3.13377 -0.00006 -0.00003 -0.00140 -0.00142 -3.13520 D71 0.00352 -0.00001 0.00000 -0.00026 -0.00026 0.00326 D72 -0.00560 0.00006 0.00003 0.00161 0.00164 -0.00397 D73 3.14089 -0.00001 0.00001 -0.00012 -0.00012 3.14077 D74 3.14027 0.00001 0.00000 0.00048 0.00048 3.14075 D75 0.00358 -0.00005 -0.00002 -0.00125 -0.00127 0.00231 D76 3.11731 -0.00013 0.00014 -0.00767 -0.00755 3.10975 D77 -0.03544 -0.00021 0.00018 -0.01163 -0.01147 -0.04691 D78 0.00309 0.00003 0.00006 0.00048 0.00055 0.00364 D79 3.13353 -0.00006 0.00010 -0.00348 -0.00337 3.13016 D80 -3.11470 0.00006 -0.00013 0.00663 0.00648 -3.10822 D81 0.02038 0.00012 -0.00011 0.00798 0.00785 0.02824 D82 -0.00117 -0.00005 -0.00005 -0.00155 -0.00159 -0.00276 D83 3.13391 0.00001 -0.00003 -0.00019 -0.00022 3.13370 D84 -0.00204 -0.00002 -0.00003 -0.00037 -0.00040 -0.00244 D85 3.13622 0.00001 0.00000 -0.00003 -0.00003 3.13619 D86 -3.13238 0.00007 -0.00007 0.00367 0.00360 -3.12878 D87 0.00587 0.00010 -0.00004 0.00401 0.00397 0.00985 D88 -0.00098 0.00004 -0.00001 0.00129 0.00128 0.00030 D89 3.13779 0.00006 0.00001 0.00181 0.00182 3.13961 D90 -3.13921 0.00001 -0.00004 0.00095 0.00090 -3.13831 D91 -0.00045 0.00003 -0.00002 0.00146 0.00144 0.00099 D92 0.00289 -0.00006 0.00003 -0.00235 -0.00232 0.00057 D93 3.14152 -0.00005 0.00003 -0.00185 -0.00183 3.13969 D94 -3.13587 -0.00008 0.00000 -0.00287 -0.00286 -3.13873 D95 0.00276 -0.00007 0.00000 -0.00237 -0.00237 0.00039 D96 -0.00182 0.00006 0.00001 0.00250 0.00250 0.00068 D97 -3.13696 0.00001 -0.00001 0.00117 0.00115 -3.13581 D98 -3.14047 0.00005 0.00000 0.00201 0.00201 -3.13846 D99 0.00758 0.00000 -0.00002 0.00068 0.00066 0.00824 Item Value Threshold Converged? Maximum Force 0.002251 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.395596 0.001800 NO RMS Displacement 0.084234 0.001200 NO Predicted change in Energy=-5.218188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057905 0.003125 0.020537 2 6 0 -0.021006 -0.001691 1.560691 3 8 0 1.390425 -0.016934 1.822528 4 6 0 2.064939 0.619317 0.729173 5 8 0 1.079164 0.814338 -0.290403 6 6 0 2.585910 1.991964 1.145476 7 1 0 3.340850 1.886944 1.929966 8 1 0 3.034586 2.504445 0.289312 9 1 0 1.762171 2.602523 1.523940 10 6 0 3.169408 -0.318666 0.246058 11 1 0 2.737316 -1.264905 -0.090299 12 1 0 3.717171 0.136230 -0.584470 13 1 0 3.869979 -0.528836 1.059456 14 1 0 -0.454234 0.947667 1.910900 15 6 0 -0.666068 -1.140124 2.322934 16 6 0 -0.690853 -2.462091 1.855328 17 6 0 -1.266642 -3.477910 2.622781 18 6 0 -1.818742 -3.189343 3.873294 19 6 0 -1.792887 -1.877157 4.353251 20 6 0 -1.222763 -0.863720 3.580851 21 1 0 -1.203960 0.156421 3.954874 22 1 0 -2.217718 -1.642002 5.324683 23 1 0 -2.266524 -3.979989 4.468053 24 1 0 -1.282349 -4.494787 2.241756 25 1 0 -0.259807 -2.710236 0.891284 26 1 0 0.121155 -1.015146 -0.357692 27 6 0 -1.292070 0.578820 -0.642055 28 6 0 -1.163070 1.310890 -1.831996 29 6 0 -2.291962 1.817452 -2.478558 30 6 0 -3.566502 1.597782 -1.947677 31 6 0 -3.702413 0.867872 -0.765061 32 6 0 -2.572880 0.360733 -0.115677 33 1 0 -2.694758 -0.209443 0.800036 34 1 0 -4.687146 0.692013 -0.341739 35 1 0 -4.444489 1.993493 -2.449790 36 1 0 -2.174477 2.386522 -3.396390 37 1 0 -0.173745 1.490803 -2.236449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540603 0.000000 3 O 2.311976 1.435593 0.000000 4 C 2.321276 2.329858 1.433601 0.000000 5 O 1.430970 2.302786 2.291806 1.431545 0.000000 6 C 3.494385 3.308031 2.433773 1.526066 2.391408 7 H 4.329691 3.873678 2.727719 2.162575 3.346004 8 H 3.986520 4.151356 3.378071 2.165040 2.648812 9 H 3.511377 3.156422 2.662500 2.157876 2.637412 10 C 3.251147 3.465180 2.396055 1.527437 2.437336 11 H 3.071391 3.453957 2.651501 2.161925 2.666977 12 H 3.825565 4.312157 3.351245 2.165387 2.739596 13 H 4.097634 3.958394 2.644336 2.164604 3.378592 14 H 2.150049 1.100734 2.083515 2.801880 2.686042 15 C 2.641574 1.514315 2.396065 3.618579 3.700714 16 C 3.137574 2.566919 3.211166 4.284588 4.297919 17 C 4.511133 3.842362 4.436076 5.610032 5.693227 18 C 5.304350 4.329101 4.956669 6.282863 6.462483 19 C 5.031704 3.802017 4.471965 5.852278 6.087393 20 C 3.845016 2.503670 3.261518 4.597875 4.806386 21 H 4.100725 2.675162 3.362705 4.615747 4.864965 22 H 5.958624 4.656587 5.284376 6.676334 6.959327 23 H 6.365814 5.414976 6.006487 7.341282 7.538043 24 H 5.163748 4.716222 5.231696 6.296532 6.338405 25 H 2.856797 2.800241 3.293078 4.064069 3.951184 26 H 1.100906 2.174279 2.713086 2.762434 2.066234 27 C 1.514469 2.608579 3.691188 3.626488 2.408709 28 C 2.522602 3.812808 4.651774 4.178266 2.765988 29 C 3.811597 4.978158 5.951831 5.541449 4.142313 30 C 4.327477 5.238082 6.433730 6.311581 4.994253 31 C 3.827191 4.440498 5.780614 5.962958 4.805376 32 C 2.543922 3.074675 4.427986 4.721229 3.684252 33 H 2.757862 2.787599 4.215599 4.831831 4.059516 34 H 4.694219 5.086584 6.490265 6.836871 5.767836 35 H 5.413520 6.295389 7.506047 7.373386 6.046826 36 H 4.672885 5.908778 6.761822 6.173811 4.764987 37 H 2.705660 4.082786 4.603824 3.816557 2.411324 6 7 8 9 10 6 C 0.000000 7 H 1.093796 0.000000 8 H 1.094058 1.779565 0.000000 9 H 1.092960 1.780208 1.775659 0.000000 10 C 2.547241 2.780226 2.826659 3.485203 0.000000 11 H 3.486727 3.792081 3.800063 4.302752 1.093256 12 H 2.777808 3.086909 2.614930 3.788142 1.093961 13 H 2.830312 2.621785 3.239104 3.803158 1.093887 14 H 3.304377 3.909638 4.150298 2.792980 4.184027 15 C 4.666020 5.037158 5.577933 4.532344 4.438365 16 C 5.574914 5.930793 6.402951 5.637150 4.699536 17 C 6.851577 7.105676 7.728791 6.881339 5.942068 18 C 7.327202 7.494438 8.295718 7.203340 6.802886 19 C 6.665867 6.811463 7.682353 6.380516 6.627391 20 C 5.347146 5.578363 6.348526 5.015531 5.541579 21 H 5.062119 5.267851 6.075758 4.548713 5.753900 22 H 7.331188 7.407783 8.374645 6.949904 7.520956 23 H 8.381519 8.503260 9.360103 8.260003 7.796145 24 H 7.631723 7.886550 8.452054 7.756041 6.421911 25 H 5.502127 5.931076 6.197443 5.719621 4.230300 26 H 4.168602 4.901218 4.614566 4.395566 3.184563 27 C 4.497885 5.458061 4.826534 4.256206 4.636702 28 C 4.835705 5.896566 4.852302 4.635478 5.073867 29 C 6.079285 7.153215 6.041952 5.750854 6.466305 30 C 6.897474 7.926617 7.028551 6.438664 7.338783 31 C 6.667588 7.609812 7.012648 6.173347 7.046428 32 C 5.555586 6.440977 6.016909 5.148459 5.793644 33 H 5.731577 6.488463 6.360142 5.319343 5.891287 34 H 7.536513 8.428359 7.956651 6.980294 7.943074 35 H 7.896356 8.933371 7.981247 7.394868 8.401494 36 H 6.591321 7.683651 6.382213 6.305038 7.010177 37 H 4.393663 5.465192 4.207176 4.373124 4.540230 11 12 13 14 15 11 H 0.000000 12 H 1.779747 0.000000 13 H 1.773883 1.779931 0.000000 14 H 4.368784 4.928075 4.647993 0.000000 15 C 4.174001 5.412473 4.748239 2.138579 0.000000 16 C 4.119595 5.668735 5.017178 3.418410 1.402450 17 C 5.318822 6.941675 6.125839 4.555493 2.432250 18 C 6.338075 7.847128 6.881681 4.777837 2.816304 19 C 6.375166 7.667826 6.688432 3.966952 2.436212 20 C 5.414843 6.538558 5.692592 2.580794 1.403091 21 H 5.823852 6.695041 5.881996 2.316460 2.152576 22 H 7.349598 8.561723 7.516073 4.633592 3.416138 23 H 7.293056 8.847364 7.822126 5.839968 3.902285 24 H 5.659357 7.377606 6.608562 5.515030 3.411767 25 H 3.469183 5.108480 4.673534 3.802326 2.163313 26 H 2.641624 3.782648 4.037139 3.054540 2.796622 27 C 4.465390 5.029085 5.546962 2.712120 3.483935 28 C 4.988110 5.172321 6.089062 3.826702 4.849528 29 C 6.363832 6.521025 7.482789 4.837470 5.868996 30 C 7.168191 7.552905 8.298591 4.999748 5.843523 31 C 6.817195 7.457757 7.913329 4.209252 4.773589 32 C 5.553515 6.311491 6.609290 2.990011 3.440251 33 H 5.604831 6.568804 6.577620 2.755516 2.702030 34 H 7.682148 8.426171 8.756610 4.801800 5.160066 35 H 8.231809 8.575636 9.370556 6.002624 6.846525 36 H 6.956212 6.905232 8.055392 5.761673 6.886451 37 H 4.546886 4.438821 5.594072 4.192157 5.286978 16 17 18 19 20 16 C 0.000000 17 C 1.397285 0.000000 18 C 2.423471 1.397093 0.000000 19 C 2.792176 2.415341 1.397447 0.000000 20 C 2.411462 2.784567 2.418519 1.395958 0.000000 21 H 3.395287 3.871274 3.402756 2.154294 1.086708 22 H 3.878181 3.402261 2.158698 1.086029 2.153279 23 H 3.407797 2.157979 1.085987 2.158567 3.404071 24 H 2.151987 1.086032 2.157271 3.401624 3.870578 25 H 1.084785 2.145023 3.398854 3.876800 3.401570 26 H 2.765947 4.107846 5.137272 5.157480 4.164272 27 C 3.980643 5.207385 5.904643 5.588893 4.463032 28 C 5.296672 6.541282 7.296049 6.986959 5.833644 29 C 6.297667 7.424002 8.101726 7.782855 6.711803 30 C 6.262170 7.207017 7.736597 7.410979 6.489740 31 C 5.198518 6.024639 6.443876 6.113804 5.294716 32 C 3.923675 4.892912 5.392926 5.058445 4.121458 33 H 3.194323 4.005595 4.369453 4.027404 3.213686 34 H 5.544893 6.154387 6.407743 6.084431 5.459759 35 H 7.244036 8.109620 8.587067 8.264036 7.410250 36 H 7.300051 8.452583 9.168704 8.853334 7.755754 37 H 5.712742 7.035244 7.870117 7.575549 6.362798 21 22 23 24 25 21 H 0.000000 22 H 2.477581 0.000000 23 H 4.301428 2.490458 0.000000 24 H 4.957283 4.303224 2.487974 0.000000 25 H 4.300550 4.962819 4.293304 2.460486 0.000000 26 H 4.661193 6.176784 6.146472 4.564521 2.139720 27 C 4.617135 6.433571 6.917044 5.835919 3.772875 28 C 5.901045 7.813444 8.300701 7.093347 4.939797 29 C 6.732891 8.536036 9.048004 7.946386 5.998788 30 C 6.519144 8.074815 8.600178 7.738740 6.128046 31 C 5.387598 6.751945 7.276607 6.607251 5.234297 32 C 4.299426 5.808150 6.320309 5.549688 3.974309 33 H 3.508466 4.769929 5.277760 4.736837 3.491601 34 H 5.557007 6.607120 7.128893 6.720862 5.718127 35 H 7.409155 8.866666 9.395880 8.608572 7.127370 36 H 7.743148 9.606664 10.118815 8.940750 6.930156 37 H 6.416728 8.435818 8.902789 7.557157 5.238211 26 27 28 29 30 26 H 0.000000 27 C 2.149138 0.000000 28 C 3.038627 1.403042 0.000000 29 C 4.283086 2.430379 1.396082 0.000000 30 C 4.791061 2.813535 2.423257 1.398049 0.000000 31 C 4.281515 2.430727 2.789781 2.413948 1.396360 32 C 3.034706 1.401824 2.415805 2.790010 2.423592 33 H 3.149422 2.160676 3.403685 3.875530 3.402342 34 H 5.102392 3.410212 3.875950 3.401399 2.157614 35 H 5.854390 3.899609 3.408126 2.159904 1.086078 36 H 5.106365 3.410689 2.151106 1.086306 2.158383 37 H 3.145867 2.150455 1.083843 2.156887 3.406705 31 32 33 34 35 31 C 0.000000 32 C 1.398118 0.000000 33 H 2.150699 1.085581 0.000000 34 H 1.086199 2.151969 2.466958 0.000000 35 H 2.157779 3.408358 4.298355 2.489300 0.000000 36 H 3.400703 3.876291 4.961827 4.302995 2.490678 37 H 3.873567 3.395672 4.297277 4.959716 4.305515 36 37 36 H 0.000000 37 H 2.480062 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.691561 0.452179 0.465564 2 6 0 -0.532600 0.525384 -0.466921 3 8 0 -0.894266 1.911408 -0.371716 4 6 0 0.284618 2.672124 -0.077176 5 8 0 1.309923 1.720232 0.226093 6 6 0 0.730591 3.466655 -1.301393 7 1 0 -0.030753 4.204584 -1.570106 8 1 0 1.670533 3.987302 -1.095482 9 1 0 0.884965 2.790927 -2.146451 10 6 0 -0.013655 3.554924 1.133097 11 1 0 -0.274536 2.934523 1.994637 12 1 0 0.861041 4.161775 1.384869 13 1 0 -0.855730 4.219324 0.918458 14 1 0 -0.191591 0.299103 -1.488744 15 6 0 -1.755983 -0.314871 -0.166159 16 6 0 -2.181949 -0.614504 1.136008 17 6 0 -3.342560 -1.362303 1.350910 18 6 0 -4.099923 -1.814669 0.267566 19 6 0 -3.689737 -1.515636 -1.034426 20 6 0 -2.526068 -0.773983 -1.245440 21 1 0 -2.207741 -0.542752 -2.258423 22 1 0 -4.271860 -1.860881 -1.883777 23 1 0 -5.001269 -2.396404 0.436473 24 1 0 -3.653701 -1.590023 2.366194 25 1 0 -1.614149 -0.265581 1.991937 26 1 0 0.357293 0.415039 1.513838 27 6 0 1.690119 -0.658249 0.213677 28 6 0 3.059435 -0.415168 0.399191 29 6 0 3.992730 -1.435874 0.209026 30 6 0 3.571831 -2.715113 -0.166385 31 6 0 2.210323 -2.964714 -0.350277 32 6 0 1.274382 -1.943426 -0.161283 33 1 0 0.218849 -2.153993 -0.302688 34 1 0 1.871025 -3.953978 -0.643639 35 1 0 4.298154 -3.508594 -0.316081 36 1 0 5.049725 -1.229883 0.351822 37 1 0 3.385791 0.579869 0.678670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4364907 0.3190805 0.2084463 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1400.2038061871 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.56D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.008955 0.004369 0.004526 Ang= 1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.092549342 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000480479 0.000834395 -0.000228870 2 6 0.000973163 -0.000049531 0.000751269 3 8 -0.000310943 -0.000154002 -0.000902159 4 6 -0.000102291 -0.000115046 0.000334333 5 8 -0.000449013 -0.001138722 0.000061908 6 6 -0.000178318 -0.000587862 -0.000015756 7 1 0.000297367 0.000114233 0.000299204 8 1 0.000220130 0.000283197 -0.000344544 9 1 -0.000306651 0.000355277 0.000244603 10 6 -0.000411068 0.000499492 -0.000074604 11 1 -0.000091286 -0.000425374 -0.000214567 12 1 0.000375292 0.000012548 -0.000381530 13 1 0.000301843 -0.000073176 0.000335421 14 1 0.000303072 0.000133526 0.000271964 15 6 -0.001375785 0.000095759 0.000985395 16 6 -0.000064596 0.000009479 0.002050010 17 6 0.000345216 0.002158704 0.000062724 18 6 0.000675691 0.001798372 -0.000721079 19 6 0.000421578 -0.000747908 -0.001615030 20 6 -0.000581043 -0.002043198 -0.001207772 21 1 -0.000050611 0.000390493 0.000275439 22 1 -0.000174588 0.000034589 0.000436656 23 1 -0.000137585 -0.000368789 0.000283711 24 1 -0.000014272 -0.000452451 -0.000137881 25 1 0.000591828 0.000054830 -0.000653675 26 1 -0.000593093 -0.000855052 0.000193283 27 6 -0.000727935 0.000985984 -0.001013498 28 6 -0.002075463 0.000096165 0.001080851 29 6 -0.000309374 -0.000984950 0.001754881 30 6 0.001729662 -0.000617576 0.000821209 31 6 0.001889451 0.000145574 -0.000467169 32 6 -0.000091208 0.000314222 -0.001823965 33 1 -0.000077068 -0.000119350 0.000283661 34 1 -0.000456457 -0.000004683 0.000160707 35 1 -0.000386039 0.000137301 -0.000276740 36 1 -0.000047106 0.000232881 -0.000418610 37 1 0.000407019 0.000050651 -0.000189780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158704 RMS 0.000736250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002224912 RMS 0.000512979 Search for a local minimum. Step number 4 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.82D-04 DEPred=-5.22D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 1.4270D+00 1.0310D+00 Trust test= 1.50D+00 RLast= 3.44D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00085 0.00264 0.00265 0.00513 0.00994 Eigenvalues --- 0.01492 0.01873 0.01875 0.02801 0.02812 Eigenvalues --- 0.02822 0.02829 0.02832 0.02834 0.02846 Eigenvalues --- 0.02847 0.02857 0.02857 0.02863 0.02864 Eigenvalues --- 0.02866 0.02866 0.02867 0.02870 0.04240 Eigenvalues --- 0.04560 0.04881 0.05202 0.05580 0.05590 Eigenvalues --- 0.05623 0.05626 0.05857 0.07758 0.08944 Eigenvalues --- 0.09108 0.09809 0.13891 0.14962 0.15886 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16105 Eigenvalues --- 0.17170 0.19546 0.20329 0.21996 0.21999 Eigenvalues --- 0.22000 0.22006 0.23436 0.23526 0.24628 Eigenvalues --- 0.26566 0.28554 0.28691 0.29099 0.30442 Eigenvalues --- 0.31617 0.31658 0.31985 0.32145 0.32155 Eigenvalues --- 0.32166 0.32207 0.32222 0.32706 0.33185 Eigenvalues --- 0.33224 0.33239 0.33242 0.33266 0.33287 Eigenvalues --- 0.33302 0.33417 0.33573 0.34292 0.39012 Eigenvalues --- 0.39236 0.42448 0.42804 0.50360 0.50436 Eigenvalues --- 0.50509 0.50972 0.56007 0.56039 0.56428 Eigenvalues --- 0.56617 0.56766 0.56913 0.56948 0.71837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.13322963D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.93601 -1.93601 Iteration 1 RMS(Cart)= 0.17464571 RMS(Int)= 0.12159448 Iteration 2 RMS(Cart)= 0.17425678 RMS(Int)= 0.08109939 Iteration 3 RMS(Cart)= 0.12604529 RMS(Int)= 0.04666436 Iteration 4 RMS(Cart)= 0.12505778 RMS(Int)= 0.01376581 Iteration 5 RMS(Cart)= 0.04587763 RMS(Int)= 0.00085368 Iteration 6 RMS(Cart)= 0.00148364 RMS(Int)= 0.00014490 Iteration 7 RMS(Cart)= 0.00000144 RMS(Int)= 0.00014490 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91132 -0.00005 0.01486 0.01519 0.03004 2.94136 R2 2.70414 -0.00075 -0.00508 -0.00821 -0.01345 2.69069 R3 2.08041 0.00063 -0.00263 0.00100 -0.00163 2.07878 R4 2.86193 0.00024 0.00147 0.00228 0.00375 2.86568 R5 2.71288 -0.00036 -0.00053 0.00085 0.00028 2.71316 R6 2.08009 0.00008 -0.00156 -0.00348 -0.00504 2.07505 R7 2.86164 -0.00067 0.00667 -0.00146 0.00521 2.86685 R8 2.70911 -0.00019 0.00483 0.00506 0.01003 2.71914 R9 2.70523 0.00004 0.00794 0.00860 0.01661 2.72184 R10 2.88385 0.00020 0.00196 0.00211 0.00407 2.88792 R11 2.88644 0.00023 -0.00229 -0.00138 -0.00367 2.88277 R12 2.06697 0.00041 0.00225 0.00289 0.00514 2.07211 R13 2.06747 0.00049 0.00127 0.00280 0.00407 2.07154 R14 2.06540 0.00051 0.00005 0.00160 0.00165 2.06705 R15 2.06595 0.00047 0.00048 0.00165 0.00213 2.06808 R16 2.06729 0.00048 0.00157 0.00299 0.00456 2.07185 R17 2.06715 0.00046 0.00124 0.00235 0.00360 2.07074 R18 2.65025 -0.00163 0.00898 0.00622 0.01522 2.66547 R19 2.65146 -0.00144 0.00859 0.00698 0.01558 2.66704 R20 2.64049 -0.00198 0.00565 0.00110 0.00675 2.64724 R21 2.04995 0.00080 -0.00012 0.00437 0.00425 2.05420 R22 2.64012 -0.00107 0.00627 0.00657 0.01282 2.65294 R23 2.05230 0.00047 0.00199 0.00322 0.00521 2.05751 R24 2.64079 -0.00172 0.00518 0.00243 0.00758 2.64838 R25 2.05222 0.00048 0.00174 0.00305 0.00478 2.05700 R26 2.63798 -0.00118 0.00680 0.00656 0.01335 2.65133 R27 2.05230 0.00047 0.00210 0.00329 0.00539 2.05769 R28 2.05358 0.00046 0.00114 0.00247 0.00361 2.05719 R29 2.65137 -0.00153 0.00833 0.00629 0.01466 2.66602 R30 2.64906 -0.00120 0.00757 0.00710 0.01470 2.66377 R31 2.63821 -0.00140 0.00633 0.00479 0.01113 2.64935 R32 2.04817 0.00045 -0.00027 0.00066 0.00039 2.04855 R33 2.64193 -0.00166 0.00648 0.00382 0.01027 2.65220 R34 2.05282 0.00047 0.00200 0.00336 0.00536 2.05818 R35 2.63874 -0.00144 0.00512 0.00352 0.00860 2.64734 R36 2.05239 0.00049 0.00160 0.00302 0.00463 2.05701 R37 2.64206 -0.00169 0.00700 0.00427 0.01126 2.65332 R38 2.05262 0.00048 0.00234 0.00354 0.00588 2.05850 R39 2.05145 0.00031 0.00169 0.00201 0.00370 2.05515 A1 1.77212 -0.00012 0.00149 0.00927 0.01069 1.78282 A2 1.91418 0.00006 0.01613 0.00225 0.01839 1.93257 A3 2.04664 -0.00047 -0.00934 -0.01933 -0.02886 2.01778 A4 1.89700 0.00019 -0.02204 -0.00127 -0.02335 1.87365 A5 1.91451 0.00039 0.01518 0.01914 0.03488 1.94938 A6 1.91116 -0.00001 -0.00286 -0.00755 -0.01034 1.90082 A7 1.77820 0.00010 0.00209 0.00334 0.00518 1.78338 A8 1.88173 0.00015 0.02155 0.01972 0.04152 1.92324 A9 2.08904 -0.00129 -0.00111 -0.03217 -0.03322 2.05582 A10 1.91568 0.00006 -0.02569 -0.00153 -0.02745 1.88823 A11 1.89549 0.00047 0.00138 0.00314 0.00461 1.90010 A12 1.89715 0.00054 -0.00149 0.00820 0.00685 1.90400 A13 1.89523 -0.00009 -0.00443 0.00194 -0.00267 1.89256 A14 1.85423 -0.00013 0.00537 0.00273 0.00806 1.86229 A15 1.93025 -0.00007 -0.00144 -0.00154 -0.00283 1.92742 A16 1.88483 0.00019 -0.00765 -0.00471 -0.01244 1.87239 A17 1.88266 0.00019 -0.00109 -0.00322 -0.00434 1.87832 A18 1.93512 -0.00013 -0.00137 -0.00276 -0.00410 1.93102 A19 1.97337 -0.00005 0.00621 0.00915 0.01536 1.98873 A20 1.89145 0.00019 -0.00152 0.00611 0.00406 1.89551 A21 1.92294 0.00018 0.00548 0.00667 0.01219 1.93513 A22 1.92608 0.00004 -0.00533 -0.00551 -0.01089 1.91519 A23 1.91733 0.00012 -0.00683 -0.00642 -0.01330 1.90403 A24 1.89989 -0.00012 0.00082 0.00024 0.00109 1.90098 A25 1.90231 -0.00015 0.00329 0.00250 0.00584 1.90815 A26 1.89483 -0.00008 0.00272 0.00261 0.00518 1.90001 A27 1.92094 0.00011 -0.00581 -0.00566 -0.01151 1.90943 A28 1.92499 0.00032 0.00122 0.00573 0.00697 1.93196 A29 1.92399 -0.00008 -0.00421 -0.00664 -0.01089 1.91310 A30 1.90099 -0.00020 0.00318 0.00172 0.00492 1.90591 A31 1.89189 -0.00003 0.00401 0.00405 0.00797 1.89986 A32 1.90047 -0.00012 0.00183 0.00093 0.00279 1.90326 A33 2.15117 -0.00222 0.00741 -0.01952 -0.01227 2.13889 A34 2.06257 0.00208 -0.00432 0.01937 0.01486 2.07743 A35 2.06872 0.00014 -0.00347 -0.00050 -0.00402 2.06470 A36 2.10532 0.00001 0.00058 -0.00077 -0.00018 2.10513 A37 2.10007 -0.00030 0.00106 -0.00528 -0.00429 2.09578 A38 2.07779 0.00029 -0.00164 0.00603 0.00431 2.08210 A39 2.09937 0.00001 0.00129 0.00120 0.00250 2.10188 A40 2.08744 0.00003 -0.00066 -0.00080 -0.00147 2.08597 A41 2.09637 -0.00004 -0.00063 -0.00040 -0.00105 2.09533 A42 2.08754 0.00007 -0.00008 0.00127 0.00117 2.08872 A43 2.09760 -0.00004 -0.00007 -0.00099 -0.00105 2.09655 A44 2.09804 -0.00003 0.00015 -0.00028 -0.00013 2.09792 A45 2.09348 -0.00013 -0.00096 -0.00200 -0.00297 2.09051 A46 2.09820 0.00000 -0.00012 -0.00001 -0.00014 2.09806 A47 2.09150 0.00012 0.00109 0.00203 0.00310 2.09461 A48 2.11191 -0.00010 0.00265 0.00079 0.00346 2.11537 A49 2.07903 0.00019 -0.00378 -0.00164 -0.00546 2.07357 A50 2.09225 -0.00009 0.00114 0.00087 0.00197 2.09421 A51 2.08802 0.00098 0.00981 0.01913 0.02862 2.11664 A52 2.11899 -0.00082 -0.01146 -0.02121 -0.03289 2.08610 A53 2.07561 -0.00017 0.00121 0.00142 0.00252 2.07813 A54 2.10338 0.00001 -0.00273 -0.00354 -0.00622 2.09716 A55 2.07948 0.00000 -0.00438 -0.00605 -0.01050 2.06897 A56 2.10023 -0.00001 0.00703 0.00951 0.01647 2.11670 A57 2.09937 0.00006 0.00153 0.00220 0.00374 2.10311 A58 2.08740 0.00007 -0.00041 0.00011 -0.00030 2.08709 A59 2.09641 -0.00013 -0.00112 -0.00231 -0.00343 2.09298 A60 2.08572 0.00001 0.00102 0.00115 0.00213 2.08785 A61 2.09923 -0.00004 -0.00007 -0.00066 -0.00072 2.09851 A62 2.09823 0.00002 -0.00095 -0.00048 -0.00141 2.09682 A63 2.09942 -0.00004 -0.00105 -0.00124 -0.00231 2.09711 A64 2.09780 -0.00005 -0.00015 -0.00050 -0.00065 2.09715 A65 2.08597 0.00009 0.00121 0.00174 0.00296 2.08893 A66 2.10286 0.00012 0.00002 0.00000 0.00007 2.10293 A67 2.09558 -0.00001 -0.00387 -0.00483 -0.00874 2.08684 A68 2.08473 -0.00011 0.00386 0.00486 0.00868 2.09340 D1 -0.62641 -0.00011 0.00178 0.02800 0.02996 -0.59644 D2 1.38945 0.00006 -0.01767 0.03543 0.01793 1.40738 D3 -2.71535 -0.00005 -0.00098 0.03963 0.03864 -2.67671 D4 1.37817 0.00007 -0.01611 0.03196 0.01606 1.39423 D5 -2.88916 0.00025 -0.03556 0.03939 0.00403 -2.88513 D6 -0.71078 0.00013 -0.01888 0.04359 0.02473 -0.68604 D7 -2.71169 -0.00026 -0.01324 0.00784 -0.00526 -2.71695 D8 -0.69583 -0.00009 -0.03268 0.01527 -0.01729 -0.71312 D9 1.48255 -0.00021 -0.01600 0.01947 0.00341 1.48596 D10 0.55158 -0.00003 -0.00750 -0.03551 -0.04300 0.50858 D11 -1.46569 -0.00012 -0.01781 -0.04192 -0.05945 -1.52513 D12 2.72842 -0.00045 -0.01009 -0.04332 -0.05289 2.67553 D13 2.50389 -0.00030 -0.11199 -0.28908 -0.40145 2.10244 D14 -0.67409 -0.00033 -0.12786 -0.31067 -0.43886 -1.11294 D15 0.49592 -0.00014 -0.11919 -0.30285 -0.42190 0.07403 D16 -2.68206 -0.00017 -0.13506 -0.32444 -0.45930 -3.14136 D17 -1.58447 -0.00060 -0.09973 -0.30830 -0.40788 -1.99235 D18 1.52073 -0.00063 -0.11560 -0.32988 -0.44528 1.07545 D19 0.49041 0.00015 -0.00086 -0.01384 -0.01467 0.47575 D20 -1.50043 -0.00010 -0.01629 -0.03719 -0.05315 -1.55358 D21 2.71091 -0.00107 -0.00023 -0.04810 -0.04831 2.66259 D22 0.59299 0.00075 0.23726 0.62545 0.86272 1.45571 D23 -2.59017 0.00074 0.22550 0.60694 0.83239 -1.75778 D24 -1.43570 0.00109 0.23412 0.63963 0.87374 -0.56196 D25 1.66432 0.00108 0.22236 0.62111 0.84341 2.50774 D26 2.76400 0.00043 0.26515 0.63493 0.90016 -2.61903 D27 -0.41917 0.00042 0.25339 0.61641 0.86983 0.45067 D28 -0.16595 -0.00019 -0.00455 -0.00973 -0.01422 -0.18017 D29 1.87257 -0.00007 -0.00354 -0.01280 -0.01627 1.85631 D30 -2.24289 -0.00006 -0.00188 -0.00555 -0.00730 -2.25019 D31 -0.26511 0.00007 0.00594 0.02786 0.03408 -0.23104 D32 -2.33526 0.00013 0.00535 0.02986 0.03537 -2.29989 D33 1.77851 0.00015 -0.00079 0.02239 0.02176 1.80028 D34 1.11572 0.00009 0.00604 0.01703 0.02304 1.13876 D35 -3.06893 0.00009 0.00717 0.01808 0.02518 -3.04375 D36 -0.98025 0.00009 0.00283 0.01380 0.01666 -0.96359 D37 3.13659 0.00000 0.01106 0.01762 0.02868 -3.11792 D38 -1.04806 0.00000 0.01219 0.01867 0.03081 -1.01724 D39 1.04062 0.00000 0.00785 0.01439 0.02229 1.06291 D40 -1.00039 -0.00006 0.01263 0.01785 0.03050 -0.96989 D41 1.09816 -0.00007 0.01376 0.01890 0.03263 1.13079 D42 -3.09635 -0.00006 0.00942 0.01462 0.02411 -3.07224 D43 1.05402 -0.00006 0.00909 0.01205 0.02117 1.07519 D44 -3.13124 -0.00003 0.01009 0.01421 0.02430 -3.10693 D45 -1.03200 -0.00003 0.01045 0.01478 0.02520 -1.00680 D46 -0.97075 0.00007 0.00785 0.01302 0.02090 -0.94985 D47 1.12718 0.00009 0.00886 0.01518 0.02403 1.15121 D48 -3.05676 0.00009 0.00922 0.01575 0.02493 -3.03184 D49 -3.08759 -0.00005 0.00590 0.01275 0.01869 -3.06890 D50 -0.98966 -0.00002 0.00690 0.01492 0.02182 -0.96784 D51 1.10958 -0.00002 0.00726 0.01548 0.02272 1.13230 D52 3.10802 0.00008 -0.01248 -0.01356 -0.02583 3.08220 D53 -0.03100 0.00016 -0.00832 -0.00035 -0.00852 -0.03952 D54 0.00814 0.00005 -0.00066 0.00457 0.00386 0.01200 D55 -3.13088 0.00012 0.00349 0.01778 0.02116 -3.10972 D56 -3.10456 -0.00002 0.00986 0.00864 0.01866 -3.08590 D57 0.03391 0.00003 0.01324 0.01688 0.03024 0.06414 D58 -0.00254 -0.00009 -0.00111 -0.00948 -0.01060 -0.01314 D59 3.13593 -0.00004 0.00228 -0.00124 0.00098 3.13691 D60 -0.00728 0.00001 0.00036 0.00051 0.00092 -0.00636 D61 3.13487 0.00003 0.00122 0.00391 0.00515 3.14002 D62 3.13177 -0.00007 -0.00374 -0.01255 -0.01626 3.11551 D63 -0.00926 -0.00005 -0.00288 -0.00916 -0.01203 -0.02130 D64 0.00065 -0.00002 0.00168 -0.00086 0.00080 0.00145 D65 3.14076 0.00003 0.00101 0.00340 0.00439 -3.13803 D66 -3.14150 -0.00004 0.00081 -0.00427 -0.00345 3.13823 D67 -0.00139 0.00001 0.00014 -0.00001 0.00015 -0.00125 D68 0.00491 -0.00002 -0.00343 -0.00396 -0.00740 -0.00248 D69 -3.13982 0.00004 -0.00118 0.00246 0.00129 -3.13853 D70 -3.13520 -0.00007 -0.00276 -0.00823 -0.01100 3.13699 D71 0.00326 -0.00001 -0.00051 -0.00181 -0.00231 0.00095 D72 -0.00397 0.00008 0.00317 0.00926 0.01247 0.00851 D73 3.14077 0.00003 -0.00023 0.00096 0.00077 3.14155 D74 3.14075 0.00002 0.00093 0.00287 0.00381 -3.13862 D75 0.00231 -0.00003 -0.00247 -0.00543 -0.00789 -0.00558 D76 3.10975 -0.00003 -0.01462 -0.02148 -0.03682 3.07293 D77 -0.04691 0.00000 -0.02220 -0.02733 -0.05000 -0.09691 D78 0.00364 0.00001 0.00106 0.00005 0.00116 0.00480 D79 3.13016 0.00004 -0.00652 -0.00580 -0.01202 3.11815 D80 -3.10822 -0.00002 0.01254 0.01650 0.02843 -3.07979 D81 0.02824 0.00003 0.01520 0.02340 0.03805 0.06629 D82 -0.00276 -0.00003 -0.00308 -0.00457 -0.00759 -0.01035 D83 3.13370 0.00002 -0.00042 0.00233 0.00203 3.13572 D84 -0.00244 0.00000 -0.00078 0.00077 -0.00013 -0.00257 D85 3.13619 0.00003 -0.00006 0.00301 0.00294 3.13913 D86 -3.12878 -0.00003 0.00696 0.00682 0.01365 -3.11513 D87 0.00985 0.00000 0.00769 0.00907 0.01673 0.02657 D88 0.00030 0.00000 0.00248 0.00290 0.00547 0.00577 D89 3.13961 0.00003 0.00353 0.00537 0.00895 -3.13463 D90 -3.13831 -0.00003 0.00175 0.00064 0.00238 -3.13593 D91 0.00099 0.00000 0.00279 0.00311 0.00586 0.00686 D92 0.00057 -0.00002 -0.00450 -0.00740 -0.01185 -0.01128 D93 3.13969 -0.00002 -0.00354 -0.00624 -0.00987 3.12982 D94 -3.13873 -0.00004 -0.00554 -0.00987 -0.01534 3.12912 D95 0.00039 -0.00004 -0.00459 -0.00871 -0.01335 -0.01297 D96 0.00068 0.00003 0.00484 0.00830 0.01301 0.01369 D97 -3.13581 -0.00002 0.00222 0.00147 0.00341 -3.13241 D98 -3.13846 0.00003 0.00389 0.00715 0.01104 -3.12742 D99 0.00824 -0.00002 0.00127 0.00032 0.00144 0.00968 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 2.275613 0.001800 NO RMS Displacement 0.576184 0.001200 NO Predicted change in Energy=-2.485521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074061 0.001964 -0.011753 2 6 0 0.072723 -0.000300 1.537810 3 8 0 1.493704 -0.116212 1.707316 4 6 0 2.137521 0.450795 0.552127 5 8 0 1.104435 0.686867 -0.423357 6 6 0 2.763359 1.801112 0.899149 7 1 0 3.577131 1.679861 1.624004 8 1 0 3.162647 2.268215 -0.008630 9 1 0 1.994595 2.453264 1.323619 10 6 0 3.136743 -0.580967 0.038160 11 1 0 2.602268 -1.489437 -0.256276 12 1 0 3.687105 -0.190357 -0.825880 13 1 0 3.848893 -0.830846 0.832615 14 1 0 -0.243839 0.967004 1.949954 15 6 0 -0.606142 -1.115149 2.310956 16 6 0 -0.016751 -2.384411 2.487347 17 6 0 -0.647373 -3.361508 3.268369 18 6 0 -1.873940 -3.088780 3.894486 19 6 0 -2.470163 -1.830646 3.734148 20 6 0 -1.835758 -0.853475 2.952392 21 1 0 -2.295821 0.124956 2.825486 22 1 0 -3.419990 -1.608772 4.218159 23 1 0 -2.357979 -3.850572 4.502971 24 1 0 -0.177145 -4.335792 3.391323 25 1 0 0.944396 -2.606971 2.030941 26 1 0 -0.014581 -1.021744 -0.409966 27 6 0 -1.325896 0.666919 -0.550613 28 6 0 -1.249985 1.769187 -1.427879 29 6 0 -2.419177 2.314217 -1.976935 30 6 0 -3.674217 1.769614 -1.663812 31 6 0 -3.756788 0.677497 -0.790306 32 6 0 -2.589153 0.122784 -0.242257 33 1 0 -2.656669 -0.730409 0.428745 34 1 0 -4.727184 0.254925 -0.532701 35 1 0 -4.578752 2.192092 -2.097649 36 1 0 -2.349834 3.166630 -2.651334 37 1 0 -0.276219 2.194823 -1.641825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556501 0.000000 3 O 2.329604 1.435742 0.000000 4 C 2.326049 2.332048 1.438909 0.000000 5 O 1.423854 2.320086 2.310029 1.440335 0.000000 6 C 3.481038 3.300378 2.437476 1.528219 2.396370 7 H 4.338461 3.887319 2.751997 2.175316 3.360350 8 H 3.951226 4.133433 3.378659 2.160637 2.628479 9 H 3.474396 3.124011 2.645812 2.150700 2.639027 10 C 3.263673 3.460396 2.387815 1.525496 2.439401 11 H 3.073565 3.440184 2.640143 2.152673 2.647210 12 H 3.853071 4.322835 3.351654 2.170527 2.757124 13 H 4.098305 3.930212 2.612034 2.156402 3.378309 14 H 2.192811 1.098067 2.061864 2.809140 2.743888 15 C 2.631735 1.517070 2.402417 3.615708 3.694564 16 C 3.455947 2.567803 2.834546 4.052697 4.377442 17 C 4.732952 3.848518 4.189635 5.446766 5.752131 18 C 5.296317 4.345357 4.996089 6.308072 6.462971 19 C 4.809526 3.826270 4.770700 6.046568 6.033280 20 C 3.552676 2.524133 3.630301 4.821756 4.734244 21 H 3.605727 2.698852 3.958404 4.992880 4.736292 22 H 5.628665 4.687270 5.716332 6.969041 6.876340 23 H 6.359328 5.433699 6.049512 7.370241 7.539587 24 H 5.514317 4.721699 4.840710 6.027448 6.435941 25 H 3.466468 2.792441 2.571061 3.600052 4.110786 26 H 1.100041 2.201091 2.752780 2.779485 2.042481 27 C 1.516451 2.600543 3.696171 3.641154 2.433741 28 C 2.551722 3.698101 4.572965 4.139297 2.779168 29 C 3.835104 4.890806 5.898418 5.534618 4.180636 30 C 4.337627 5.236653 6.451996 6.358142 5.054362 31 C 3.824260 4.532625 5.868199 6.049496 4.875062 32 C 2.528520 3.204586 4.530748 4.804173 3.740799 33 H 2.720345 3.035237 4.386067 4.939102 4.108607 34 H 4.689022 5.233666 6.622301 6.952654 5.848616 35 H 5.425852 6.297568 7.528662 7.427096 6.112902 36 H 4.707615 5.783351 6.674404 6.146078 4.800529 37 H 2.739823 3.879485 4.437371 3.698811 2.380084 6 7 8 9 10 6 C 0.000000 7 H 1.096514 0.000000 8 H 1.096211 1.784223 0.000000 9 H 1.093835 1.786842 1.781426 0.000000 10 C 2.560276 2.796459 2.849684 3.487615 0.000000 11 H 3.491227 3.811858 3.807270 4.290713 1.094383 12 H 2.791948 3.084110 2.643393 3.804427 1.096375 13 H 2.847808 2.646469 3.283719 3.803273 1.095791 14 H 3.292897 3.900541 4.139245 2.758958 4.180850 15 C 4.674539 5.077771 5.570584 4.524625 4.411365 16 C 5.269723 5.493601 6.163230 5.366831 4.381262 17 C 6.625628 6.779806 7.546440 6.676348 5.699579 18 C 7.374797 7.590073 8.324598 7.231125 6.802009 19 C 6.972564 7.303844 7.908072 6.640527 6.830771 20 C 5.693374 6.122236 6.595199 5.315922 5.769989 21 H 5.667060 6.192968 6.513113 5.107278 6.146565 22 H 7.802368 8.155026 8.730859 7.361809 7.843438 23 H 8.435471 8.608117 9.395287 8.294066 7.798515 24 H 7.247006 7.307947 8.144128 7.421801 6.026962 25 H 4.901099 5.047160 5.731312 5.216244 3.589187 26 H 4.171240 4.933163 4.591261 4.372389 3.213401 27 C 4.484440 5.458450 4.796344 4.210633 4.671083 28 C 4.639290 5.711656 4.662040 4.308828 5.188051 29 C 5.949270 7.023168 5.918877 5.513110 6.581105 30 C 6.929080 7.962402 7.052017 6.444187 7.403453 31 C 6.828549 7.785885 7.142828 6.379689 7.056264 32 C 5.724419 6.628007 6.143343 5.375300 5.775793 33 H 6.000549 6.789574 6.561059 5.707086 5.808487 34 H 7.781332 8.697326 8.159499 7.311698 7.928805 35 H 7.939790 8.979505 8.018670 7.414997 8.472332 36 H 6.373014 7.457742 6.178874 5.931543 7.168011 37 H 3.981280 5.077316 3.807692 3.743962 4.709105 11 12 13 14 15 11 H 0.000000 12 H 1.785757 0.000000 13 H 1.781433 1.785219 0.000000 14 H 4.359114 4.949450 4.607729 0.000000 15 C 4.126095 5.396938 4.702516 2.144049 0.000000 16 C 3.897140 5.432300 4.482734 3.401814 1.410504 17 C 5.146643 6.753278 5.705572 4.542805 2.442226 18 C 6.310559 7.849072 6.871983 4.784121 2.830212 19 C 6.462930 7.835582 7.024882 3.995837 2.451936 20 C 5.513263 6.724364 6.067061 2.617867 1.411336 21 H 6.007894 7.016216 6.530131 2.384582 2.158152 22 H 7.503492 8.829780 8.056286 4.676250 3.434942 23 H 7.268386 8.850812 7.817642 5.847779 3.918725 24 H 5.397393 7.064125 5.919512 5.495602 3.423999 25 H 3.037892 4.639386 3.609254 3.767195 2.169817 26 H 2.662753 3.816630 4.062866 3.094657 2.786052 27 C 4.490765 5.093218 5.561930 2.741119 3.447084 28 C 5.179878 5.345752 6.153744 3.614635 4.765797 29 C 6.530188 6.699589 7.554714 4.686954 5.782185 30 C 7.210883 7.663724 8.342166 5.046878 5.790831 31 C 6.739316 7.494396 7.921829 4.464712 4.770533 32 C 5.436019 6.311108 6.596454 3.319487 3.461749 33 H 5.357406 6.489161 6.518861 3.319192 2.809877 34 H 7.539236 8.431162 8.751691 5.174072 5.191000 35 H 8.277159 8.695853 9.420712 6.056022 6.793768 36 H 7.206842 7.144667 8.157324 5.517737 6.782214 37 H 4.876392 4.697104 5.682788 3.795980 5.166163 16 17 18 19 20 16 C 0.000000 17 C 1.400856 0.000000 18 C 2.434200 1.403877 0.000000 19 C 2.807205 2.425501 1.401460 0.000000 20 C 2.422564 2.793265 2.426023 1.403024 0.000000 21 H 3.406673 3.881876 3.413041 2.163433 1.088619 22 H 3.896070 3.414907 2.164591 1.088883 2.163893 23 H 3.419608 2.165549 1.088519 2.164203 3.414616 24 H 2.156569 1.088789 2.165023 3.413388 3.882034 25 H 1.087033 2.152738 3.412910 3.893945 3.413660 26 H 3.201763 4.405119 5.124272 4.884454 3.827592 27 C 4.500408 5.592248 5.845043 5.089828 3.852610 28 C 5.839712 6.981541 7.233031 6.410472 5.138897 29 C 6.912204 7.928831 7.997703 7.056838 5.888372 30 C 6.918460 7.734120 7.598662 6.599211 5.618707 31 C 5.840049 6.515741 6.298987 5.330748 4.476832 32 C 4.511542 5.313690 5.285671 4.431912 3.424394 33 H 3.733997 4.361585 4.264498 3.488695 2.656659 34 H 6.186676 6.646171 6.238698 5.258303 4.662057 35 H 7.923284 8.665586 8.432633 7.391781 6.504031 36 H 7.916020 8.975403 9.066664 8.109354 6.915726 37 H 6.171448 7.424323 7.817923 7.065329 5.729844 21 22 23 24 25 21 H 0.000000 22 H 2.491809 0.000000 23 H 4.315397 2.496928 0.000000 24 H 4.970638 4.316982 2.495443 0.000000 25 H 4.312045 4.982789 4.308498 2.469274 0.000000 26 H 4.121545 5.775895 6.134390 5.045705 3.064410 27 C 3.554226 5.683765 6.856503 6.471909 4.747315 28 C 4.678502 6.928007 8.245261 7.851526 5.994122 29 C 5.279330 7.400721 8.944135 8.835583 7.182951 30 C 4.975808 6.787909 8.446785 8.663711 7.357804 31 C 3.938740 5.515903 7.104848 7.445330 6.391268 32 C 3.081736 4.856325 6.193399 6.236953 5.010485 33 H 2.570259 3.964069 5.140423 5.284288 4.365340 34 H 4.147992 5.268092 6.915651 7.561449 6.850513 35 H 5.807072 7.461819 9.220293 9.597720 8.401276 36 H 6.265002 8.434432 10.021241 9.875253 8.130813 37 H 5.321654 7.660943 8.867866 8.245685 6.167361 26 27 28 29 30 26 H 0.000000 27 C 2.142641 0.000000 28 C 3.217400 1.410799 0.000000 29 C 4.400694 2.437878 1.401974 0.000000 30 C 4.770403 2.823077 2.435686 1.403483 0.000000 31 C 4.127493 2.442704 2.807552 2.424076 1.400910 32 C 2.822498 1.409604 2.430990 2.800068 2.431097 33 H 2.787283 2.163937 3.416693 3.887601 3.415305 34 H 4.884013 3.426197 3.896825 3.413706 2.163893 35 H 5.831696 3.911592 3.421715 2.166391 1.088525 36 H 5.293356 3.421993 2.158555 1.089142 2.163526 37 H 3.454306 2.151059 1.084047 2.172285 3.424569 31 32 33 34 35 31 C 0.000000 32 C 1.404079 0.000000 33 H 2.162995 1.087539 0.000000 34 H 1.089310 2.161712 2.486422 0.000000 35 H 2.163046 3.418044 4.314868 2.494737 0.000000 36 H 3.411558 3.889206 4.976741 4.314908 2.494869 37 H 3.891237 3.406141 4.302416 4.980407 4.326612 36 37 36 H 0.000000 37 H 2.502678 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.645031 0.533131 0.492764 2 6 0 -0.530481 0.524346 -0.527426 3 8 0 -0.992234 1.882563 -0.469238 4 6 0 0.111174 2.722221 -0.084630 5 8 0 1.175921 1.843858 0.326903 6 6 0 0.612452 3.526822 -1.283292 7 1 0 -0.152182 4.233768 -1.626665 8 1 0 1.513077 4.085603 -1.003438 9 1 0 0.861361 2.839327 -2.096846 10 6 0 -0.359359 3.581461 1.084748 11 1 0 -0.630623 2.934853 1.924979 12 1 0 0.431637 4.271434 1.401449 13 1 0 -1.240011 4.160450 0.784777 14 1 0 -0.151799 0.334180 -1.540436 15 6 0 -1.698928 -0.403284 -0.252226 16 6 0 -2.758719 -0.053575 0.610367 17 6 0 -3.852784 -0.911724 0.780664 18 6 0 -3.914327 -2.131361 0.088155 19 6 0 -2.872358 -2.491205 -0.777238 20 6 0 -1.778399 -1.629259 -0.946878 21 1 0 -0.967101 -1.905344 -1.618193 22 1 0 -2.912488 -3.433805 -1.320893 23 1 0 -4.768390 -2.792892 0.221672 24 1 0 -4.660343 -0.624588 1.452127 25 1 0 -2.741551 0.897302 1.136845 26 1 0 0.266836 0.460308 1.523180 27 6 0 1.704155 -0.531434 0.281619 28 6 0 3.052422 -0.187237 0.049117 29 6 0 4.026341 -1.189672 -0.061056 30 6 0 3.673159 -2.542466 0.061310 31 6 0 2.335465 -2.891139 0.288360 32 6 0 1.356316 -1.891744 0.406318 33 1 0 0.320268 -2.165968 0.591102 34 1 0 2.049951 -3.938890 0.373771 35 1 0 4.433863 -3.316963 -0.018506 36 1 0 5.064064 -0.913451 -0.242892 37 1 0 3.306979 0.860036 -0.067412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4292674 0.3360331 0.2049457 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1400.4756534957 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.70D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998073 0.040473 0.031877 -0.034581 Ang= 7.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.094036460 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0099 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000670473 0.002040710 0.001177737 2 6 0.008187031 -0.007725274 0.002966509 3 8 -0.002508446 0.001824844 -0.007464265 4 6 -0.002138240 -0.000158090 0.001244285 5 8 0.002134692 0.002780354 0.004476292 6 6 -0.000150342 -0.001942807 -0.001643863 7 1 -0.001451813 -0.000109104 -0.000745888 8 1 -0.000136021 0.000299350 0.001193209 9 1 0.001068690 0.000844976 0.000198275 10 6 0.000637528 0.001822348 -0.000424651 11 1 0.001230234 -0.000122460 -0.000371660 12 1 -0.000621190 -0.000839465 0.000812959 13 1 -0.000088347 -0.000345814 -0.001134107 14 1 -0.004189809 0.000923600 -0.003772636 15 6 -0.005058290 -0.002938645 0.009656151 16 6 -0.003851754 0.002456713 -0.000759416 17 6 -0.003948673 0.004822543 -0.000559625 18 6 0.002565482 0.002373348 -0.003014821 19 6 0.004904580 -0.000798781 -0.004036933 20 6 0.003443052 -0.004884210 -0.000489736 21 1 0.000319868 -0.000765298 0.001774813 22 1 0.001512112 0.000036799 -0.000701730 23 1 0.000659074 0.000969877 -0.000532655 24 1 -0.000576316 0.001353193 0.000054070 25 1 -0.000855569 0.002303963 0.000279508 26 1 -0.003370836 -0.003322655 0.005340371 27 6 -0.004352154 0.002470572 -0.007814941 28 6 -0.005733501 -0.004295195 0.007399151 29 6 -0.000642524 -0.003138980 0.002909932 30 6 0.004998425 -0.000839806 0.001305452 31 6 0.005878658 0.000625042 0.000695862 32 6 -0.000079849 0.005150189 -0.004607072 33 1 -0.000851731 0.000642243 -0.002281759 34 1 0.001617040 0.000305956 -0.000667005 35 1 0.001155493 -0.000255872 0.000557347 36 1 -0.000055205 -0.001218895 0.000845490 37 1 -0.000321823 -0.000345268 -0.001864648 ------------------------------------------------------------------- Cartesian Forces: Max 0.009656151 RMS 0.002989042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010057233 RMS 0.002298970 Search for a local minimum. Step number 5 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.49D-03 DEPred=-2.49D-03 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 2.38D+00 DXNew= 1.7339D+00 7.1273D+00 Trust test= 5.98D-01 RLast= 2.38D+00 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00264 0.00265 0.00688 0.00973 Eigenvalues --- 0.01484 0.01884 0.01918 0.02806 0.02823 Eigenvalues --- 0.02828 0.02830 0.02832 0.02845 0.02848 Eigenvalues --- 0.02856 0.02857 0.02862 0.02864 0.02865 Eigenvalues --- 0.02865 0.02867 0.02869 0.02901 0.04361 Eigenvalues --- 0.04717 0.04813 0.05225 0.05566 0.05583 Eigenvalues --- 0.05706 0.05731 0.05853 0.07802 0.08889 Eigenvalues --- 0.09157 0.09822 0.14614 0.15086 0.15892 Eigenvalues --- 0.15979 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16123 Eigenvalues --- 0.17450 0.19553 0.20312 0.21998 0.22000 Eigenvalues --- 0.22004 0.22039 0.23427 0.23526 0.24841 Eigenvalues --- 0.26671 0.28549 0.28692 0.29087 0.30437 Eigenvalues --- 0.31608 0.31671 0.32031 0.32146 0.32155 Eigenvalues --- 0.32167 0.32211 0.32224 0.32703 0.33184 Eigenvalues --- 0.33224 0.33239 0.33242 0.33266 0.33288 Eigenvalues --- 0.33302 0.33474 0.33628 0.34330 0.39152 Eigenvalues --- 0.39423 0.42468 0.43017 0.50406 0.50484 Eigenvalues --- 0.50559 0.51051 0.56016 0.56049 0.56429 Eigenvalues --- 0.56649 0.56768 0.56939 0.56994 0.77315 RFO step: Lambda=-2.09658277D-03 EMin= 8.84349624D-04 Quartic linear search produced a step of -0.29768. Iteration 1 RMS(Cart)= 0.12144190 RMS(Int)= 0.00581094 Iteration 2 RMS(Cart)= 0.01158469 RMS(Int)= 0.00004752 Iteration 3 RMS(Cart)= 0.00008926 RMS(Int)= 0.00002437 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94136 -0.00220 -0.00894 0.00522 -0.00372 2.93764 R2 2.69069 0.00106 0.00400 -0.00161 0.00241 2.69310 R3 2.07878 0.00098 0.00049 0.00078 0.00127 2.08004 R4 2.86568 -0.00047 -0.00111 0.00134 0.00022 2.86590 R5 2.71316 -0.00228 -0.00008 -0.00397 -0.00406 2.70910 R6 2.07505 0.00061 0.00150 0.00134 0.00284 2.07789 R7 2.86685 -0.00238 -0.00155 0.00156 0.00001 2.86686 R8 2.71914 -0.00309 -0.00299 -0.00284 -0.00584 2.71331 R9 2.72184 -0.00510 -0.00495 -0.00334 -0.00828 2.71356 R10 2.88792 -0.00131 -0.00121 -0.00053 -0.00174 2.88618 R11 2.88277 0.00079 0.00109 0.00060 0.00169 2.88446 R12 2.07211 -0.00156 -0.00153 -0.00013 -0.00166 2.07045 R13 2.07154 -0.00091 -0.00121 0.00032 -0.00089 2.07065 R14 2.06705 -0.00017 -0.00049 0.00087 0.00038 2.06743 R15 2.06808 -0.00040 -0.00063 0.00077 0.00013 2.06822 R16 2.07185 -0.00125 -0.00136 -0.00010 -0.00146 2.07039 R17 2.07074 -0.00080 -0.00107 0.00053 -0.00054 2.07020 R18 2.66547 -0.01006 -0.00453 -0.00582 -0.01034 2.65512 R19 2.66704 -0.00824 -0.00464 -0.00444 -0.00906 2.65798 R20 2.64724 -0.00591 -0.00201 -0.00358 -0.00559 2.64164 R21 2.05420 -0.00135 -0.00126 -0.00121 -0.00247 2.05172 R22 2.65294 -0.00719 -0.00382 -0.00442 -0.00825 2.64470 R23 2.05751 -0.00145 -0.00155 0.00009 -0.00146 2.05606 R24 2.64838 -0.00588 -0.00226 -0.00379 -0.00606 2.64232 R25 2.05700 -0.00127 -0.00142 0.00026 -0.00117 2.05583 R26 2.65133 -0.00741 -0.00397 -0.00441 -0.00838 2.64295 R27 2.05769 -0.00162 -0.00161 -0.00008 -0.00169 2.05600 R28 2.05719 -0.00103 -0.00108 0.00027 -0.00081 2.05638 R29 2.66602 -0.00944 -0.00436 -0.00573 -0.01010 2.65592 R30 2.66377 -0.00686 -0.00438 -0.00357 -0.00795 2.65582 R31 2.64935 -0.00662 -0.00331 -0.00394 -0.00725 2.64209 R32 2.04855 -0.00006 -0.00011 0.00114 0.00102 2.04957 R33 2.65220 -0.00780 -0.00306 -0.00487 -0.00792 2.64427 R34 2.05818 -0.00148 -0.00160 0.00001 -0.00159 2.05659 R35 2.64734 -0.00542 -0.00256 -0.00338 -0.00593 2.64140 R36 2.05701 -0.00128 -0.00138 0.00015 -0.00122 2.05579 R37 2.65332 -0.00815 -0.00335 -0.00493 -0.00828 2.64504 R38 2.05850 -0.00172 -0.00175 -0.00009 -0.00184 2.05666 R39 2.05515 -0.00186 -0.00110 -0.00097 -0.00207 2.05308 A1 1.78282 -0.00049 -0.00318 -0.00293 -0.00607 1.77674 A2 1.93257 -0.00349 -0.00547 -0.00442 -0.00989 1.92268 A3 2.01778 0.00472 0.00859 0.00674 0.01531 2.03308 A4 1.87365 0.00297 0.00695 0.00829 0.01523 1.88888 A5 1.94938 -0.00403 -0.01038 -0.00942 -0.01982 1.92956 A6 1.90082 0.00018 0.00308 0.00163 0.00473 1.90556 A7 1.78338 -0.00184 -0.00154 -0.00366 -0.00518 1.77820 A8 1.92324 -0.00184 -0.01236 -0.00363 -0.01603 1.90721 A9 2.05582 0.00036 0.00989 0.00212 0.01198 2.06780 A10 1.88823 0.00106 0.00817 -0.00051 0.00763 1.89586 A11 1.90010 0.00200 -0.00137 0.00510 0.00374 1.90384 A12 1.90400 0.00035 -0.00204 0.00041 -0.00166 1.90234 A13 1.89256 0.00236 0.00079 0.00300 0.00381 1.89637 A14 1.86229 -0.00105 -0.00240 -0.00269 -0.00507 1.85722 A15 1.92742 0.00005 0.00084 -0.00025 0.00057 1.92799 A16 1.87239 0.00178 0.00370 0.00464 0.00835 1.88075 A17 1.87832 0.00119 0.00129 0.00193 0.00322 1.88154 A18 1.93102 -0.00021 0.00122 -0.00183 -0.00062 1.93040 A19 1.98873 -0.00176 -0.00457 -0.00195 -0.00653 1.98221 A20 1.89551 0.00064 -0.00121 0.00289 0.00175 1.89726 A21 1.93513 -0.00109 -0.00363 -0.00050 -0.00413 1.93100 A22 1.91519 0.00111 0.00324 0.00167 0.00491 1.92010 A23 1.90403 0.00190 0.00396 0.00320 0.00716 1.91119 A24 1.90098 -0.00013 -0.00033 -0.00113 -0.00146 1.89953 A25 1.90815 -0.00068 -0.00174 -0.00230 -0.00404 1.90411 A26 1.90001 -0.00112 -0.00154 -0.00100 -0.00254 1.89748 A27 1.90943 0.00152 0.00343 0.00250 0.00593 1.91535 A28 1.93196 -0.00004 -0.00208 0.00056 -0.00152 1.93044 A29 1.91310 0.00102 0.00324 0.00171 0.00495 1.91804 A30 1.90591 -0.00094 -0.00147 -0.00258 -0.00405 1.90187 A31 1.89986 -0.00102 -0.00237 -0.00052 -0.00289 1.89697 A32 1.90326 -0.00058 -0.00083 -0.00171 -0.00255 1.90071 A33 2.13889 -0.00608 0.00365 -0.00612 -0.00258 2.13632 A34 2.07743 0.00422 -0.00442 0.00626 0.00173 2.07917 A35 2.06470 0.00193 0.00120 0.00112 0.00227 2.06696 A36 2.10513 -0.00039 0.00005 -0.00047 -0.00038 2.10475 A37 2.09578 -0.00185 0.00128 -0.00461 -0.00334 2.09245 A38 2.08210 0.00224 -0.00128 0.00507 0.00379 2.08589 A39 2.10188 -0.00019 -0.00075 0.00056 -0.00019 2.10169 A40 2.08597 0.00017 0.00044 0.00026 0.00070 2.08667 A41 2.09533 0.00002 0.00031 -0.00083 -0.00051 2.09481 A42 2.08872 -0.00072 -0.00035 -0.00122 -0.00157 2.08714 A43 2.09655 0.00038 0.00031 0.00067 0.00099 2.09754 A44 2.09792 0.00034 0.00004 0.00054 0.00058 2.09849 A45 2.09051 0.00060 0.00088 0.00119 0.00208 2.09259 A46 2.09806 0.00004 0.00004 -0.00007 -0.00003 2.09803 A47 2.09461 -0.00064 -0.00092 -0.00115 -0.00207 2.09254 A48 2.11537 -0.00122 -0.00103 -0.00121 -0.00221 2.11316 A49 2.07357 0.00164 0.00162 0.00307 0.00469 2.07825 A50 2.09421 -0.00042 -0.00059 -0.00186 -0.00245 2.09176 A51 2.11664 -0.00338 -0.00852 -0.00094 -0.00943 2.10721 A52 2.08610 0.00384 0.00979 0.00283 0.01264 2.09874 A53 2.07813 -0.00043 -0.00075 -0.00151 -0.00225 2.07587 A54 2.09716 0.00133 0.00185 0.00178 0.00362 2.10078 A55 2.06897 0.00037 0.00313 0.00025 0.00338 2.07235 A56 2.11670 -0.00170 -0.00490 -0.00195 -0.00685 2.10985 A57 2.10311 -0.00061 -0.00111 -0.00061 -0.00172 2.10139 A58 2.08709 0.00027 0.00009 0.00071 0.00080 2.08790 A59 2.09298 0.00034 0.00102 -0.00010 0.00092 2.09390 A60 2.08785 -0.00059 -0.00063 -0.00047 -0.00111 2.08675 A61 2.09851 0.00010 0.00021 -0.00015 0.00006 2.09857 A62 2.09682 0.00049 0.00042 0.00062 0.00104 2.09786 A63 2.09711 0.00029 0.00069 0.00024 0.00093 2.09804 A64 2.09715 -0.00001 0.00019 -0.00038 -0.00019 2.09696 A65 2.08893 -0.00028 -0.00088 0.00015 -0.00074 2.08819 A66 2.10293 0.00001 -0.00002 0.00056 0.00054 2.10347 A67 2.08684 0.00110 0.00260 0.00211 0.00471 2.09155 A68 2.09340 -0.00110 -0.00258 -0.00265 -0.00524 2.08817 D1 -0.59644 0.00023 -0.00892 -0.00374 -0.01267 -0.60911 D2 1.40738 -0.00024 -0.00534 -0.00764 -0.01298 1.39440 D3 -2.67671 -0.00113 -0.01150 -0.00863 -0.02011 -2.69682 D4 1.39423 0.00196 -0.00478 0.00245 -0.00234 1.39189 D5 -2.88513 0.00149 -0.00120 -0.00146 -0.00266 -2.88779 D6 -0.68604 0.00060 -0.00736 -0.00244 -0.00978 -0.69583 D7 -2.71695 0.00298 0.00157 0.00626 0.00782 -2.70913 D8 -0.71312 0.00251 0.00515 0.00236 0.00750 -0.70562 D9 1.48596 0.00162 -0.00102 0.00137 0.00038 1.48634 D10 0.50858 0.00057 0.01280 0.00093 0.01373 0.52231 D11 -1.52513 0.00353 0.01770 0.00394 0.02162 -1.50351 D12 2.67553 0.00379 0.01575 0.00218 0.01795 2.69348 D13 2.10244 -0.00158 0.11951 -0.17748 -0.05795 2.04449 D14 -1.11294 -0.00104 0.13064 -0.17152 -0.04085 -1.15379 D15 0.07403 -0.00120 0.12559 -0.17136 -0.04579 0.02823 D16 -3.14136 -0.00066 0.13673 -0.16540 -0.02869 3.11314 D17 -1.99235 -0.00254 0.12142 -0.17694 -0.05553 -2.04788 D18 1.07545 -0.00200 0.13255 -0.17098 -0.03842 1.03703 D19 0.47575 0.00088 0.00437 0.00756 0.01193 0.48768 D20 -1.55358 0.00340 0.01582 0.01358 0.02940 -1.52418 D21 2.66259 0.00126 0.01438 0.01053 0.02491 2.68750 D22 1.45571 -0.00101 -0.25682 0.05495 -0.20183 1.25388 D23 -1.75778 0.00011 -0.24779 0.07586 -0.17192 -1.92970 D24 -0.56196 -0.00034 -0.26010 0.05454 -0.20558 -0.76753 D25 2.50774 0.00078 -0.25107 0.07544 -0.17566 2.33208 D26 -2.61903 -0.00296 -0.26796 0.05200 -0.21596 -2.83499 D27 0.45067 -0.00184 -0.25893 0.07290 -0.18604 0.26462 D28 -0.18017 -0.00065 0.00423 -0.00781 -0.00362 -0.18379 D29 1.85631 0.00019 0.00484 -0.00718 -0.00237 1.85394 D30 -2.25019 -0.00077 0.00217 -0.00666 -0.00452 -2.25471 D31 -0.23104 0.00005 -0.01014 0.00298 -0.00722 -0.23826 D32 -2.29989 -0.00007 -0.01053 0.00369 -0.00688 -2.30677 D33 1.80028 0.00146 -0.00648 0.00601 -0.00050 1.79977 D34 1.13876 0.00046 -0.00686 0.00279 -0.00407 1.13469 D35 -3.04375 0.00033 -0.00750 0.00216 -0.00533 -3.04908 D36 -0.96359 0.00076 -0.00496 0.00388 -0.00109 -0.96467 D37 -3.11792 -0.00008 -0.00854 0.00055 -0.00798 -3.12590 D38 -1.01724 -0.00022 -0.00917 -0.00008 -0.00924 -1.02648 D39 1.06291 0.00022 -0.00664 0.00164 -0.00499 1.05792 D40 -0.96989 -0.00066 -0.00908 -0.00168 -0.01076 -0.98066 D41 1.13079 -0.00079 -0.00971 -0.00231 -0.01203 1.11876 D42 -3.07224 -0.00035 -0.00718 -0.00059 -0.00778 -3.08002 D43 1.07519 -0.00005 -0.00630 0.00164 -0.00466 1.07053 D44 -3.10693 -0.00025 -0.00723 0.00040 -0.00683 -3.11376 D45 -1.00680 -0.00034 -0.00750 -0.00027 -0.00777 -1.01456 D46 -0.94985 0.00030 -0.00622 0.00316 -0.00306 -0.95291 D47 1.15121 0.00010 -0.00715 0.00193 -0.00522 1.14599 D48 -3.03184 0.00001 -0.00742 0.00125 -0.00616 -3.03800 D49 -3.06890 0.00016 -0.00556 0.00341 -0.00216 -3.07106 D50 -0.96784 -0.00004 -0.00650 0.00217 -0.00433 -0.97217 D51 1.13230 -0.00013 -0.00676 0.00150 -0.00527 1.12703 D52 3.08220 0.00149 0.00769 0.02170 0.02929 3.11149 D53 -0.03952 0.00131 0.00254 0.02207 0.02455 -0.01498 D54 0.01200 0.00029 -0.00115 0.00074 -0.00040 0.01160 D55 -3.10972 0.00011 -0.00630 0.00110 -0.00515 -3.11487 D56 -3.08590 -0.00114 -0.00555 -0.02310 -0.02875 -3.11465 D57 0.06414 -0.00130 -0.00900 -0.02388 -0.03297 0.03117 D58 -0.01314 -0.00040 0.00315 -0.00341 -0.00023 -0.01337 D59 3.13691 -0.00057 -0.00029 -0.00419 -0.00445 3.13246 D60 -0.00636 0.00000 -0.00027 0.00114 0.00085 -0.00551 D61 3.14002 0.00006 -0.00153 0.00258 0.00105 3.14106 D62 3.11551 0.00013 0.00484 0.00067 0.00550 3.12101 D63 -0.02130 0.00019 0.00358 0.00211 0.00569 -0.01560 D64 0.00145 -0.00016 -0.00024 -0.00039 -0.00061 0.00084 D65 -3.13803 0.00013 -0.00131 0.00286 0.00156 -3.13647 D66 3.13823 -0.00021 0.00103 -0.00184 -0.00081 3.13742 D67 -0.00125 0.00007 -0.00004 0.00141 0.00136 0.00011 D68 -0.00248 0.00003 0.00220 -0.00224 -0.00004 -0.00252 D69 -3.13853 0.00033 -0.00038 0.00344 0.00305 -3.13548 D70 3.13699 -0.00025 0.00327 -0.00549 -0.00221 3.13479 D71 0.00095 0.00005 0.00069 0.00020 0.00088 0.00183 D72 0.00851 0.00024 -0.00371 0.00419 0.00045 0.00896 D73 3.14155 0.00042 -0.00023 0.00500 0.00473 -3.13691 D74 -3.13862 -0.00006 -0.00113 -0.00149 -0.00262 -3.14124 D75 -0.00558 0.00011 0.00235 -0.00067 0.00166 -0.00392 D76 3.07293 0.00107 0.01096 0.01196 0.02301 3.09594 D77 -0.09691 0.00142 0.01488 0.01505 0.02999 -0.06692 D78 0.00480 0.00035 -0.00035 0.00585 0.00550 0.01030 D79 3.11815 0.00070 0.00358 0.00894 0.01248 3.13063 D80 -3.07979 -0.00070 -0.00846 -0.01137 -0.01975 -3.09954 D81 0.06629 -0.00109 -0.01133 -0.01636 -0.02762 0.03866 D82 -0.01035 -0.00030 0.00226 -0.00553 -0.00327 -0.01362 D83 3.13572 -0.00070 -0.00060 -0.01052 -0.01115 3.12458 D84 -0.00257 -0.00008 0.00004 -0.00204 -0.00199 -0.00456 D85 3.13913 0.00005 -0.00088 0.00112 0.00024 3.13937 D86 -3.11513 -0.00048 -0.00406 -0.00526 -0.00930 -3.12443 D87 0.02657 -0.00035 -0.00498 -0.00209 -0.00707 0.01950 D88 0.00577 -0.00024 -0.00163 -0.00218 -0.00382 0.00195 D89 -3.13463 0.00003 -0.00266 0.00273 0.00005 -3.13458 D90 -3.13593 -0.00037 -0.00071 -0.00536 -0.00607 3.14119 D91 0.00686 -0.00010 -0.00175 -0.00045 -0.00219 0.00466 D92 -0.01128 0.00028 0.00353 0.00251 0.00604 -0.00525 D93 3.12982 0.00050 0.00294 0.00602 0.00897 3.13879 D94 3.12912 0.00001 0.00456 -0.00239 0.00216 3.13128 D95 -0.01297 0.00023 0.00397 0.00111 0.00509 -0.00787 D96 0.01369 -0.00001 -0.00387 0.00137 -0.00248 0.01121 D97 -3.13241 0.00039 -0.00101 0.00639 0.00541 -3.12700 D98 -3.12742 -0.00022 -0.00329 -0.00211 -0.00539 -3.13281 D99 0.00968 0.00018 -0.00043 0.00291 0.00249 0.01217 Item Value Threshold Converged? Maximum Force 0.010057 0.000450 NO RMS Force 0.002299 0.000300 NO Maximum Displacement 0.633864 0.001800 NO RMS Displacement 0.124676 0.001200 NO Predicted change in Energy=-1.902782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080841 -0.025132 0.000402 2 6 0 0.057733 -0.004517 1.548607 3 8 0 1.478020 -0.098828 1.719147 4 6 0 2.117781 0.473867 0.568361 5 8 0 1.084776 0.687003 -0.406032 6 6 0 2.721250 1.833587 0.914233 7 1 0 3.529132 1.722672 1.645971 8 1 0 3.124203 2.305679 0.011233 9 1 0 1.945571 2.481625 1.332904 10 6 0 3.141183 -0.535201 0.054254 11 1 0 2.633581 -1.458743 -0.241108 12 1 0 3.679097 -0.132120 -0.810918 13 1 0 3.863586 -0.768836 0.843985 14 1 0 -0.277787 0.970643 1.930115 15 6 0 -0.612130 -1.105137 2.349507 16 6 0 -0.135084 -2.426672 2.358552 17 6 0 -0.760618 -3.403536 3.138655 18 6 0 -1.868995 -3.077141 3.928342 19 6 0 -2.350763 -1.764512 3.933032 20 6 0 -1.722059 -0.788397 3.153302 21 1 0 -2.094952 0.233881 3.160912 22 1 0 -3.208231 -1.498296 4.547525 23 1 0 -2.349918 -3.839372 4.537640 24 1 0 -0.377396 -4.421812 3.132597 25 1 0 0.735443 -2.691694 1.766319 26 1 0 -0.001665 -1.057227 -0.373868 27 6 0 -1.326728 0.619629 -0.575818 28 6 0 -1.231466 1.742120 -1.416200 29 6 0 -2.380726 2.297303 -1.986952 30 6 0 -3.638266 1.738793 -1.732647 31 6 0 -3.740630 0.620501 -0.900356 32 6 0 -2.592028 0.059397 -0.330251 33 1 0 -2.680786 -0.817993 0.304312 34 1 0 -4.714216 0.180009 -0.694018 35 1 0 -4.530071 2.168944 -2.183346 36 1 0 -2.293268 3.167792 -2.634254 37 1 0 -0.254632 2.178094 -1.595235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554531 0.000000 3 O 2.321544 1.433595 0.000000 4 C 2.324976 2.330993 1.435821 0.000000 5 O 1.425127 2.313791 2.299686 1.435955 0.000000 6 C 3.484485 3.297784 2.434694 1.527299 2.394953 7 H 4.335276 3.878565 2.744134 2.170868 3.355324 8 H 3.962967 4.135669 3.377653 2.163056 2.636946 9 H 3.487942 3.129115 2.650760 2.155290 2.643016 10 C 3.262592 3.467330 2.393407 1.526393 2.436073 11 H 3.079230 3.457289 2.650904 2.157840 2.651457 12 H 3.847963 4.324109 3.353666 2.169640 2.750527 13 H 4.101614 3.945275 2.627878 2.160583 3.376951 14 H 2.180401 1.099572 2.066673 2.799983 2.719304 15 C 2.639503 1.517077 2.403901 3.621898 3.699223 16 C 3.366186 2.561255 2.903412 4.085745 4.338889 17 C 4.660938 3.840740 4.236461 5.470452 5.718636 18 C 5.285921 4.337791 4.995338 6.308209 6.456031 19 C 4.862465 3.818890 4.726031 6.024885 6.053125 20 C 3.635512 2.521344 3.573907 4.797875 4.766968 21 H 3.756668 2.700077 3.867236 4.952376 4.799904 22 H 5.712014 4.678825 5.649707 6.934665 6.909643 23 H 6.346941 5.425608 6.048858 7.370179 7.531606 24 H 5.406421 4.712840 4.912087 6.063735 6.384343 25 H 3.300808 2.779858 2.697518 3.656055 4.031964 26 H 1.100712 2.192633 2.736551 2.779226 2.055171 27 C 1.516569 2.611413 3.694545 3.632497 2.418413 28 C 2.540448 3.674623 4.534403 4.094435 2.738373 29 C 3.825278 4.872847 5.862298 5.485536 4.135466 30 C 4.332454 5.240818 6.439575 6.326669 5.017299 31 C 3.823907 4.562416 5.883328 6.041491 4.851116 32 C 2.534273 3.248912 4.559645 4.812649 3.730754 33 H 2.735087 3.116007 4.451362 4.976431 4.116923 34 H 4.689612 5.275880 6.651684 6.953857 5.828232 35 H 5.420182 6.300743 7.514613 7.391827 6.073014 36 H 4.693720 5.752137 6.621595 6.080405 4.746627 37 H 2.725888 3.839936 4.378538 3.635090 2.330573 6 7 8 9 10 6 C 0.000000 7 H 1.095635 0.000000 8 H 1.095742 1.782198 0.000000 9 H 1.094037 1.783728 1.779591 0.000000 10 C 2.554811 2.789633 2.841256 3.487932 0.000000 11 H 3.490263 3.805847 3.804636 4.298531 1.094453 12 H 2.785250 3.082052 2.631862 3.799045 1.095604 13 H 2.842969 2.638684 3.269985 3.805696 1.095503 14 H 3.281907 3.890876 4.127707 2.753734 4.180404 15 C 4.669854 5.063745 5.573273 4.521082 4.436256 16 C 5.328650 5.581335 6.207093 5.428855 4.429603 17 C 6.670751 6.848946 7.580747 6.724531 5.741509 18 C 7.366848 7.575433 8.321689 7.224063 6.824360 19 C 6.912654 7.208624 7.869067 6.576385 6.835027 20 C 5.624165 6.012696 6.552264 5.240077 5.772290 21 H 5.549994 6.011810 6.438354 4.971901 6.136768 22 H 7.711096 8.011598 8.668788 7.261903 7.837862 23 H 8.427829 8.594260 9.392338 8.287133 7.821156 24 H 7.324805 7.431399 8.201417 7.502834 6.079666 25 H 5.014743 5.225496 5.810356 5.330618 3.656393 26 H 4.174958 4.926877 4.607439 4.385005 3.214544 27 C 4.481080 5.452745 4.795642 4.221160 4.657559 28 C 4.589471 5.660438 4.618119 4.265912 5.144753 29 C 5.887450 6.960945 5.856370 5.456397 6.533076 30 C 6.889006 7.923819 7.006673 6.413161 7.370548 31 C 6.820573 7.781260 7.127185 6.386245 7.043173 32 C 5.738242 6.643835 6.151236 5.405838 5.776772 33 H 6.048543 6.842376 6.598569 5.774830 5.834194 34 H 7.785046 8.706787 8.152096 7.332026 7.923302 35 H 7.892346 8.933845 7.963843 7.375346 8.436077 36 H 6.286275 7.369467 6.090225 5.846103 7.104469 37 H 3.907940 5.002969 3.743468 3.675190 4.649123 11 12 13 14 15 11 H 0.000000 12 H 1.782615 0.000000 13 H 1.779413 1.782736 0.000000 14 H 4.369461 4.938247 4.621303 0.000000 15 C 4.167849 5.417534 4.734103 2.143954 0.000000 16 C 3.919264 5.464292 4.586033 3.427196 1.405030 17 C 5.169682 6.783241 5.795724 4.563676 2.434633 18 C 6.346394 7.868612 6.906809 4.786377 2.821564 19 C 6.508504 7.844041 7.010829 3.973661 2.442370 20 C 5.562642 6.731882 6.044234 2.583860 1.406540 21 H 6.066114 7.017766 6.471304 2.315117 2.156411 22 H 7.553763 8.832589 8.016166 4.640474 3.424266 23 H 7.303362 8.871292 7.853593 5.850569 3.909459 24 H 5.406260 7.099853 6.047141 5.525799 3.415942 25 H 3.025369 4.675325 3.785943 3.803443 2.161764 26 H 2.668963 3.820320 4.062820 3.081694 2.791368 27 C 4.485054 5.067414 5.557251 2.739195 3.470302 28 C 5.154120 5.290819 6.113337 3.564057 4.761408 29 C 6.503778 6.633748 7.510449 4.639590 5.788732 30 C 7.196179 7.608791 8.318956 5.029781 5.823180 31 C 6.737094 7.458337 7.924462 4.486140 4.829799 32 C 5.442397 6.292435 6.613604 3.360854 3.529482 33 H 5.380571 6.493248 6.566770 3.408351 2.923117 34 H 7.541933 8.399928 8.766096 5.214698 5.267044 35 H 8.261375 8.635329 9.394082 6.036424 6.827638 36 H 7.169785 7.062798 8.093333 5.451889 6.776580 37 H 4.837564 4.628874 5.620847 3.726469 5.144745 16 17 18 19 20 16 C 0.000000 17 C 1.397897 0.000000 18 C 2.427714 1.399513 0.000000 19 C 2.797619 2.417849 1.398255 0.000000 20 C 2.415380 2.786312 2.420873 1.398588 0.000000 21 H 3.400501 3.874499 3.406298 2.157587 1.088190 22 H 3.885578 3.406708 2.160947 1.087991 2.157897 23 H 3.413156 2.161709 1.087901 2.161156 3.408672 24 H 2.153704 1.088018 2.160143 3.405307 3.874307 25 H 1.085724 2.151331 3.406760 3.883167 3.403760 26 H 3.059298 4.291736 5.106465 4.956602 3.933568 27 C 4.394371 5.504875 5.852146 5.202163 4.005641 28 C 5.729715 6.888119 7.224669 6.493349 5.246385 29 C 6.800166 7.835570 8.008571 7.179516 6.031385 30 C 6.808913 7.645521 7.640048 6.784595 5.825036 31 C 5.736350 6.433270 6.363325 5.566117 4.742549 32 C 4.409850 5.232521 5.338189 4.643322 3.689275 33 H 3.645319 4.290173 4.346993 3.764628 3.006124 34 H 6.089451 6.569788 6.330127 5.547672 4.969174 35 H 7.814374 8.578170 8.482656 7.591544 6.716444 36 H 7.802814 8.880194 9.069005 8.213415 7.033742 37 H 6.070470 7.336234 7.793174 7.106310 5.788093 21 22 23 24 25 21 H 0.000000 22 H 2.482443 0.000000 23 H 4.307177 2.493479 0.000000 24 H 4.962487 4.308433 2.490828 0.000000 25 H 4.302908 4.971104 4.303120 2.469501 0.000000 26 H 4.306214 5.890392 6.113717 4.874106 2.791990 27 C 3.834335 5.854426 6.861273 6.330064 4.550057 28 C 4.895953 7.069223 8.237245 7.708116 5.801367 29 C 5.553367 7.602021 8.957122 8.681568 6.977653 30 C 5.347289 7.078435 8.490716 8.500408 7.141520 31 C 4.399049 5.869596 7.169125 7.280177 6.173899 32 C 3.530687 5.157404 6.241424 6.080884 4.799601 33 H 3.099968 4.329650 5.211456 5.127603 4.161591 34 H 4.660894 5.706003 7.008250 7.391058 6.633153 35 H 6.183476 7.778209 9.274944 9.430908 8.182377 36 H 6.498548 8.613216 10.026945 9.722615 7.929168 37 H 5.457809 7.744229 8.843771 8.119497 5.999594 26 27 28 29 30 26 H 0.000000 27 C 2.146724 0.000000 28 C 3.230357 1.405455 0.000000 29 C 4.417560 2.432447 1.398136 0.000000 30 C 4.784231 2.816733 2.427517 1.399289 0.000000 31 C 4.131806 2.435621 2.796432 2.416960 1.397771 32 C 2.821122 1.405399 2.421151 2.792406 2.425222 33 H 2.773959 2.162142 3.408059 3.878788 3.406336 34 H 4.882763 3.417939 3.884750 3.405846 2.160145 35 H 5.847123 3.904603 3.413428 2.162113 1.087877 36 H 5.311457 3.415332 2.154906 1.088302 2.159619 37 H 3.467424 2.148817 1.084588 2.165162 3.414798 31 32 33 34 35 31 C 0.000000 32 C 1.399695 0.000000 33 H 2.154939 1.086444 0.000000 34 H 1.088337 2.156514 2.475380 0.000000 35 H 2.160313 3.411768 4.304659 2.491560 0.000000 36 H 3.404402 3.880697 4.967074 4.307245 2.490845 37 H 3.880868 3.398894 4.297794 4.969147 4.315708 36 37 36 H 0.000000 37 H 2.493009 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.651801 0.488509 0.499807 2 6 0 -0.521820 0.538731 -0.518357 3 8 0 -0.911233 1.916838 -0.452225 4 6 0 0.233627 2.700317 -0.082041 5 8 0 1.250735 1.768759 0.317531 6 6 0 0.760112 3.478556 -1.286116 7 1 0 0.023295 4.217162 -1.620745 8 1 0 1.687002 3.998939 -1.020173 9 1 0 0.969624 2.785142 -2.105994 10 6 0 -0.170500 3.590014 1.090562 11 1 0 -0.468744 2.968463 1.940593 12 1 0 0.664558 4.231154 1.393825 13 1 0 -1.017722 4.222603 0.803901 14 1 0 -0.136494 0.330700 -1.526973 15 6 0 -1.737340 -0.332849 -0.264620 16 6 0 -2.659324 -0.059324 0.759703 17 6 0 -3.786015 -0.867505 0.937260 18 6 0 -4.015676 -1.958735 0.091619 19 6 0 -3.109097 -2.239045 -0.935346 20 6 0 -1.983615 -1.427867 -1.112346 21 1 0 -1.280879 -1.644123 -1.914564 22 1 0 -3.280667 -3.081413 -1.602207 23 1 0 -4.896276 -2.582302 0.230313 24 1 0 -4.488810 -0.640546 1.736228 25 1 0 -2.505612 0.794825 1.412082 26 1 0 0.260644 0.434590 1.527258 27 6 0 1.675648 -0.611953 0.298058 28 6 0 3.016012 -0.302043 0.010509 29 6 0 3.964636 -1.320780 -0.120152 30 6 0 3.591932 -2.660078 0.039165 31 6 0 2.261365 -2.975905 0.328315 32 6 0 1.309522 -1.958662 0.463806 33 1 0 0.280677 -2.213722 0.702096 34 1 0 1.960495 -4.014541 0.451562 35 1 0 4.333508 -3.450247 -0.056621 36 1 0 4.998842 -1.067293 -0.345013 37 1 0 3.292939 0.737545 -0.126960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4302243 0.3311040 0.2062920 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1400.2743007118 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.65D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.005514 -0.005447 0.021003 Ang= -2.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.096157654 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0098 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000417041 0.001601080 -0.000088885 2 6 0.004672158 -0.003319652 0.003343489 3 8 -0.000478529 -0.000495208 -0.004343780 4 6 -0.001614771 -0.000233486 0.000844871 5 8 0.001481599 0.000649627 0.002579733 6 6 0.000031307 -0.000859731 -0.000957048 7 1 -0.000824087 -0.000098854 -0.000436006 8 1 -0.000114376 0.000118451 0.000714634 9 1 0.000636007 0.000348627 0.000068371 10 6 0.000554144 0.000908276 0.000052263 11 1 0.000696129 0.000078219 -0.000139038 12 1 -0.000439295 -0.000399479 0.000458536 13 1 -0.000171902 -0.000181377 -0.000694503 14 1 -0.003063139 0.000030192 -0.002705688 15 6 -0.003701843 0.000908745 0.003990065 16 6 -0.001878852 0.001052826 -0.000587957 17 6 -0.000753162 0.002199056 -0.000455786 18 6 0.000698833 0.001500922 -0.001254063 19 6 0.001729546 -0.000776582 -0.001757360 20 6 0.001514525 -0.002145447 -0.002091971 21 1 0.000188615 -0.000498390 0.000681048 22 1 0.000766658 -0.000062416 -0.000527155 23 1 0.000405686 0.000593912 -0.000428312 24 1 -0.000200732 0.000819958 0.000105965 25 1 0.000553073 0.001256806 0.000020727 26 1 -0.002388884 -0.002380823 0.003861022 27 6 -0.001698467 0.001217462 -0.004526034 28 6 -0.002421180 -0.001115162 0.004610746 29 6 -0.000892827 -0.001445323 0.001147725 30 6 0.002343586 0.000015354 0.000255315 31 6 0.002817528 -0.000223671 0.000931926 32 6 0.000306117 0.002345269 -0.002070217 33 1 -0.000071088 -0.000136468 -0.000069828 34 1 0.000978399 0.000186713 -0.000305307 35 1 0.000617892 -0.000169768 0.000437107 36 1 0.000012568 -0.000730352 0.000474009 37 1 -0.000708276 -0.000559309 -0.001138614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004672158 RMS 0.001595740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005604247 RMS 0.001333327 Search for a local minimum. Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.12D-03 DEPred=-1.90D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 2.9160D+00 1.5055D+00 Trust test= 1.11D+00 RLast= 5.02D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00263 0.00265 0.00605 0.00970 Eigenvalues --- 0.01486 0.01766 0.01884 0.02733 0.02806 Eigenvalues --- 0.02823 0.02829 0.02831 0.02845 0.02847 Eigenvalues --- 0.02848 0.02856 0.02857 0.02863 0.02864 Eigenvalues --- 0.02866 0.02866 0.02867 0.02870 0.04301 Eigenvalues --- 0.04755 0.04859 0.05130 0.05571 0.05573 Eigenvalues --- 0.05670 0.05682 0.05847 0.07787 0.08912 Eigenvalues --- 0.09149 0.09639 0.14957 0.15823 0.15911 Eigenvalues --- 0.15981 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16045 0.16304 Eigenvalues --- 0.17596 0.19380 0.20332 0.21984 0.21999 Eigenvalues --- 0.22005 0.22036 0.23451 0.23520 0.25715 Eigenvalues --- 0.27695 0.28691 0.28737 0.28987 0.30466 Eigenvalues --- 0.31600 0.31835 0.32108 0.32155 0.32161 Eigenvalues --- 0.32196 0.32216 0.32234 0.32946 0.33184 Eigenvalues --- 0.33225 0.33238 0.33242 0.33271 0.33292 Eigenvalues --- 0.33310 0.33358 0.33815 0.34920 0.38448 Eigenvalues --- 0.39250 0.42410 0.42689 0.50315 0.50481 Eigenvalues --- 0.50499 0.50891 0.55989 0.56080 0.56430 Eigenvalues --- 0.56574 0.56772 0.56839 0.57039 0.60544 RFO step: Lambda=-2.37521591D-03 EMin= 1.02381707D-03 Quartic linear search produced a step of 0.63340. Iteration 1 RMS(Cart)= 0.13073161 RMS(Int)= 0.00375987 Iteration 2 RMS(Cart)= 0.00906622 RMS(Int)= 0.00019147 Iteration 3 RMS(Cart)= 0.00002989 RMS(Int)= 0.00019107 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93764 -0.00409 -0.00236 -0.01041 -0.01288 2.92475 R2 2.69310 0.00048 0.00152 -0.00224 -0.00075 2.69235 R3 2.08004 0.00075 0.00080 0.00061 0.00141 2.08146 R4 2.86590 -0.00123 0.00014 -0.00377 -0.00363 2.86227 R5 2.70910 -0.00068 -0.00257 -0.00371 -0.00634 2.70276 R6 2.07789 0.00002 0.00180 0.00052 0.00232 2.08021 R7 2.86686 -0.00443 0.00001 -0.01176 -0.01175 2.85511 R8 2.71331 -0.00174 -0.00370 -0.00221 -0.00580 2.70751 R9 2.71356 -0.00225 -0.00524 -0.00129 -0.00640 2.70716 R10 2.88618 -0.00069 -0.00110 -0.00088 -0.00198 2.88419 R11 2.88446 0.00028 0.00107 -0.00051 0.00056 2.88502 R12 2.07045 -0.00089 -0.00105 -0.00102 -0.00208 2.06837 R13 2.07065 -0.00058 -0.00056 -0.00095 -0.00152 2.06914 R14 2.06743 -0.00022 0.00024 -0.00047 -0.00023 2.06720 R15 2.06822 -0.00035 0.00008 -0.00051 -0.00043 2.06779 R16 2.07039 -0.00073 -0.00092 -0.00125 -0.00217 2.06822 R17 2.07020 -0.00057 -0.00034 -0.00082 -0.00117 2.06903 R18 2.65512 -0.00479 -0.00655 -0.00367 -0.01011 2.64501 R19 2.65798 -0.00492 -0.00574 -0.00552 -0.01114 2.64683 R20 2.64164 -0.00346 -0.00354 -0.00278 -0.00632 2.63532 R21 2.05172 0.00012 -0.00157 0.00073 -0.00084 2.05088 R22 2.64470 -0.00262 -0.00522 -0.00111 -0.00646 2.63824 R23 2.05606 -0.00084 -0.00092 -0.00094 -0.00186 2.05420 R24 2.64232 -0.00263 -0.00384 -0.00122 -0.00517 2.63715 R25 2.05583 -0.00084 -0.00074 -0.00120 -0.00194 2.05389 R26 2.64295 -0.00312 -0.00531 -0.00207 -0.00737 2.63557 R27 2.05600 -0.00091 -0.00107 -0.00105 -0.00212 2.05389 R28 2.05638 -0.00052 -0.00051 -0.00031 -0.00082 2.05556 R29 2.65592 -0.00466 -0.00640 -0.00432 -0.01065 2.64528 R30 2.65582 -0.00367 -0.00503 -0.00347 -0.00843 2.64739 R31 2.64209 -0.00265 -0.00459 -0.00083 -0.00541 2.63668 R32 2.04957 -0.00067 0.00065 -0.00228 -0.00164 2.04794 R33 2.64427 -0.00359 -0.00502 -0.00234 -0.00742 2.63685 R34 2.05659 -0.00086 -0.00101 -0.00111 -0.00211 2.05448 R35 2.64140 -0.00205 -0.00376 -0.00029 -0.00412 2.63729 R36 2.05579 -0.00076 -0.00078 -0.00095 -0.00173 2.05406 R37 2.64504 -0.00432 -0.00525 -0.00416 -0.00942 2.63562 R38 2.05666 -0.00101 -0.00116 -0.00130 -0.00247 2.05419 R39 2.05308 0.00007 -0.00131 0.00345 0.00214 2.05522 A1 1.77674 -0.00003 -0.00385 -0.00128 -0.00521 1.77153 A2 1.92268 -0.00168 -0.00626 -0.01820 -0.02452 1.89816 A3 2.03308 -0.00108 0.00970 -0.02466 -0.01497 2.01811 A4 1.88888 0.00162 0.00965 0.01804 0.02755 1.91643 A5 1.92956 0.00045 -0.01255 0.02698 0.01448 1.94404 A6 1.90556 0.00088 0.00300 0.00251 0.00483 1.91038 A7 1.77820 -0.00029 -0.00328 -0.00298 -0.00638 1.77182 A8 1.90721 -0.00074 -0.01015 -0.00996 -0.02021 1.88700 A9 2.06780 -0.00332 0.00759 -0.02824 -0.02063 2.04717 A10 1.89586 0.00132 0.00483 0.02219 0.02682 1.92269 A11 1.90384 0.00194 0.00237 0.01893 0.02129 1.92513 A12 1.90234 0.00137 -0.00105 0.00454 0.00267 1.90501 A13 1.89637 0.00043 0.00241 -0.00591 -0.00376 1.89261 A14 1.85722 -0.00060 -0.00321 0.00081 -0.00241 1.85481 A15 1.92799 0.00022 0.00036 0.00044 0.00086 1.92885 A16 1.88075 0.00082 0.00529 0.00220 0.00746 1.88821 A17 1.88154 0.00063 0.00204 0.00269 0.00469 1.88623 A18 1.93040 0.00004 -0.00039 -0.00063 -0.00099 1.92941 A19 1.98221 -0.00108 -0.00413 -0.00517 -0.00930 1.97291 A20 1.89726 -0.00002 0.00111 -0.00580 -0.00488 1.89238 A21 1.93100 -0.00064 -0.00261 -0.00202 -0.00462 1.92639 A22 1.92010 0.00061 0.00311 0.00248 0.00557 1.92567 A23 1.91119 0.00096 0.00454 0.00318 0.00769 1.91889 A24 1.89953 -0.00004 -0.00092 -0.00075 -0.00166 1.89786 A25 1.90411 -0.00033 -0.00256 -0.00234 -0.00488 1.89923 A26 1.89748 -0.00058 -0.00161 -0.00060 -0.00226 1.89521 A27 1.91535 0.00078 0.00375 0.00239 0.00612 1.92147 A28 1.93044 -0.00017 -0.00096 -0.00254 -0.00350 1.92694 A29 1.91804 0.00057 0.00313 0.00340 0.00651 1.92455 A30 1.90187 -0.00043 -0.00256 -0.00224 -0.00479 1.89708 A31 1.89697 -0.00055 -0.00183 -0.00058 -0.00246 1.89451 A32 1.90071 -0.00022 -0.00161 -0.00047 -0.00207 1.89864 A33 2.13632 -0.00560 -0.00163 -0.01272 -0.01537 2.12094 A34 2.07917 0.00355 0.00110 0.00770 0.00774 2.08691 A35 2.06696 0.00209 0.00144 0.00698 0.00792 2.07489 A36 2.10475 -0.00049 -0.00024 -0.00238 -0.00238 2.10237 A37 2.09245 -0.00101 -0.00211 -0.00390 -0.00614 2.08631 A38 2.08589 0.00149 0.00240 0.00617 0.00844 2.09433 A39 2.10169 -0.00051 -0.00012 -0.00188 -0.00199 2.09970 A40 2.08667 0.00025 0.00044 0.00112 0.00156 2.08823 A41 2.09481 0.00026 -0.00033 0.00077 0.00044 2.09525 A42 2.08714 0.00001 -0.00100 0.00155 0.00045 2.08759 A43 2.09754 0.00000 0.00063 -0.00069 -0.00001 2.09753 A44 2.09849 -0.00001 0.00037 -0.00086 -0.00044 2.09806 A45 2.09259 0.00013 0.00132 0.00090 0.00224 2.09483 A46 2.09803 0.00010 -0.00002 0.00026 0.00023 2.09826 A47 2.09254 -0.00023 -0.00131 -0.00117 -0.00250 2.09004 A48 2.11316 -0.00123 -0.00140 -0.00505 -0.00620 2.10697 A49 2.07825 0.00107 0.00297 0.00401 0.00684 2.08510 A50 2.09176 0.00016 -0.00155 0.00104 -0.00064 2.09112 A51 2.10721 0.00178 -0.00598 0.01845 0.01186 2.11907 A52 2.09874 -0.00221 0.00801 -0.01905 -0.01165 2.08709 A53 2.07587 0.00046 -0.00143 0.00285 0.00116 2.07703 A54 2.10078 0.00004 0.00229 -0.00222 0.00018 2.10096 A55 2.07235 0.00057 0.00214 0.00356 0.00556 2.07791 A56 2.10985 -0.00060 -0.00434 -0.00105 -0.00554 2.10431 A57 2.10139 -0.00023 -0.00109 0.00031 -0.00076 2.10063 A58 2.08790 0.00003 0.00051 -0.00069 -0.00020 2.08770 A59 2.09390 0.00020 0.00058 0.00039 0.00095 2.09485 A60 2.08675 -0.00026 -0.00070 0.00027 -0.00049 2.08626 A61 2.09857 0.00009 0.00004 0.00021 0.00028 2.09885 A62 2.09786 0.00017 0.00066 -0.00048 0.00021 2.09807 A63 2.09804 -0.00001 0.00059 -0.00094 -0.00035 2.09769 A64 2.09696 0.00013 -0.00012 0.00088 0.00075 2.09771 A65 2.08819 -0.00011 -0.00047 0.00006 -0.00041 2.08778 A66 2.10347 0.00000 0.00034 -0.00016 0.00033 2.10379 A67 2.09155 0.00008 0.00298 -0.00173 0.00117 2.09272 A68 2.08817 -0.00008 -0.00332 0.00190 -0.00150 2.08667 D1 -0.60911 -0.00049 -0.00802 -0.02197 -0.02986 -0.63897 D2 1.39440 0.00057 -0.00822 -0.00226 -0.01056 1.38384 D3 -2.69682 -0.00090 -0.01274 -0.02814 -0.04072 -2.73754 D4 1.39189 0.00067 -0.00148 -0.00934 -0.01089 1.38099 D5 -2.88779 0.00173 -0.00168 0.01037 0.00840 -2.87938 D6 -0.69583 0.00026 -0.00620 -0.01551 -0.02175 -0.71757 D7 -2.70913 -0.00045 0.00495 -0.04133 -0.03621 -2.74534 D8 -0.70562 0.00062 0.00475 -0.02162 -0.01691 -0.72253 D9 1.48634 -0.00086 0.00024 -0.04750 -0.04706 1.43928 D10 0.52231 0.00057 0.00870 0.01105 0.01962 0.54193 D11 -1.50351 0.00184 0.01369 0.02500 0.03896 -1.46455 D12 2.69348 -0.00050 0.01137 -0.00514 0.00608 2.69956 D13 2.04449 -0.00039 -0.03671 -0.11054 -0.14738 1.89711 D14 -1.15379 0.00039 -0.02587 -0.06366 -0.08968 -1.24347 D15 0.02823 0.00002 -0.02901 -0.11250 -0.14129 -0.11306 D16 3.11314 0.00081 -0.01817 -0.06562 -0.08358 3.02955 D17 -2.04788 -0.00278 -0.03517 -0.15253 -0.18777 -2.23565 D18 1.03703 -0.00200 -0.02434 -0.10564 -0.13006 0.90696 D19 0.48768 0.00098 0.00756 0.02283 0.03028 0.51797 D20 -1.52418 0.00143 0.01862 0.02675 0.04572 -1.47846 D21 2.68750 -0.00210 0.01578 -0.00241 0.01309 2.70059 D22 1.25388 0.00010 -0.12784 -0.03164 -0.15948 1.09439 D23 -1.92970 0.00105 -0.10889 0.02415 -0.08504 -2.01474 D24 -0.76753 0.00113 -0.13021 -0.02405 -0.15388 -0.92141 D25 2.33208 0.00208 -0.11126 0.03174 -0.07944 2.25264 D26 -2.83499 -0.00238 -0.13679 -0.06441 -0.20113 -3.03612 D27 0.26462 -0.00143 -0.11784 -0.00862 -0.12669 0.13793 D28 -0.18379 -0.00042 -0.00230 -0.01613 -0.01834 -0.20213 D29 1.85394 0.00009 -0.00150 -0.01225 -0.01370 1.84024 D30 -2.25471 -0.00057 -0.00286 -0.01693 -0.01972 -2.27443 D31 -0.23826 0.00024 -0.00457 0.00323 -0.00125 -0.23951 D32 -2.30677 -0.00001 -0.00436 0.00092 -0.00337 -2.31014 D33 1.79977 0.00089 -0.00032 0.00597 0.00572 1.80550 D34 1.13469 0.00018 -0.00258 -0.00757 -0.01015 1.12454 D35 -3.04908 0.00011 -0.00338 -0.00819 -0.01159 -3.06067 D36 -0.96467 0.00036 -0.00069 -0.00544 -0.00611 -0.97078 D37 -3.12590 -0.00007 -0.00505 -0.00483 -0.00989 -3.13579 D38 -1.02648 -0.00014 -0.00585 -0.00545 -0.01133 -1.03781 D39 1.05792 0.00011 -0.00316 -0.00270 -0.00585 1.05208 D40 -0.98066 -0.00028 -0.00682 -0.00712 -0.01393 -0.99459 D41 1.11876 -0.00035 -0.00762 -0.00774 -0.01537 1.10339 D42 -3.08002 -0.00010 -0.00493 -0.00499 -0.00989 -3.08991 D43 1.07053 -0.00005 -0.00295 -0.00201 -0.00494 1.06558 D44 -3.11376 -0.00019 -0.00433 -0.00486 -0.00919 -3.12295 D45 -1.01456 -0.00020 -0.00492 -0.00487 -0.00981 -1.02437 D46 -0.95291 0.00019 -0.00194 -0.00390 -0.00581 -0.95872 D47 1.14599 0.00005 -0.00331 -0.00675 -0.01006 1.13593 D48 -3.03800 0.00003 -0.00390 -0.00676 -0.01068 -3.04867 D49 -3.07106 0.00011 -0.00137 -0.00327 -0.00463 -3.07570 D50 -0.97217 -0.00003 -0.00274 -0.00613 -0.00888 -0.98104 D51 1.12703 -0.00005 -0.00334 -0.00614 -0.00950 1.11754 D52 3.11149 0.00094 0.01855 0.04056 0.05873 -3.11296 D53 -0.01498 0.00105 0.01555 0.04851 0.06375 0.04877 D54 0.01160 -0.00004 -0.00026 -0.01488 -0.01521 -0.00361 D55 -3.11487 0.00007 -0.00326 -0.00694 -0.01019 -3.12506 D56 -3.11465 -0.00077 -0.01821 -0.04181 -0.06063 3.10790 D57 0.03117 -0.00079 -0.02088 -0.04157 -0.06298 -0.03181 D58 -0.01337 -0.00006 -0.00015 0.01128 0.01128 -0.00209 D59 3.13246 -0.00007 -0.00282 0.01151 0.00892 3.14138 D60 -0.00551 0.00013 0.00054 0.00934 0.00980 0.00428 D61 3.14106 0.00013 0.00066 0.00848 0.00915 -3.13297 D62 3.12101 0.00000 0.00348 0.00134 0.00463 3.12564 D63 -0.01560 0.00000 0.00361 0.00048 0.00399 -0.01161 D64 0.00084 -0.00010 -0.00039 0.00029 -0.00005 0.00079 D65 -3.13647 0.00000 0.00099 -0.00122 -0.00020 -3.13667 D66 3.13742 -0.00010 -0.00051 0.00115 0.00060 3.13802 D67 0.00011 -0.00001 0.00086 -0.00036 0.00045 0.00057 D68 -0.00252 0.00000 -0.00002 -0.00394 -0.00393 -0.00645 D69 -3.13548 0.00008 0.00193 -0.00296 -0.00108 -3.13656 D70 3.13479 -0.00010 -0.00140 -0.00243 -0.00379 3.13100 D71 0.00183 -0.00001 0.00056 -0.00144 -0.00094 0.00089 D72 0.00896 0.00007 0.00028 -0.00199 -0.00181 0.00715 D73 -3.13691 0.00008 0.00300 -0.00222 0.00058 -3.13633 D74 -3.14124 -0.00002 -0.00166 -0.00297 -0.00463 3.13731 D75 -0.00392 0.00000 0.00105 -0.00320 -0.00225 -0.00617 D76 3.09594 0.00062 0.01457 0.03377 0.04862 -3.13863 D77 -0.06692 0.00104 0.01900 0.04908 0.06838 0.00147 D78 0.01030 -0.00006 0.00348 -0.01179 -0.00835 0.00196 D79 3.13063 0.00036 0.00791 0.00352 0.01142 -3.14114 D80 -3.09954 -0.00076 -0.01251 -0.03622 -0.04841 3.13524 D81 0.03866 -0.00068 -0.01750 -0.03086 -0.04811 -0.00944 D82 -0.01362 0.00005 -0.00207 0.01034 0.00826 -0.00536 D83 3.12458 0.00014 -0.00706 0.01571 0.00856 3.13314 D84 -0.00456 0.00008 -0.00126 0.00696 0.00575 0.00119 D85 3.13937 0.00014 0.00015 0.00795 0.00809 -3.13573 D86 -3.12443 -0.00036 -0.00589 -0.00874 -0.01445 -3.13888 D87 0.01950 -0.00030 -0.00448 -0.00775 -0.01211 0.00739 D88 0.00195 -0.00009 -0.00242 -0.00047 -0.00291 -0.00096 D89 -3.13458 -0.00006 0.00003 -0.00251 -0.00250 -3.13708 D90 3.14119 -0.00015 -0.00384 -0.00147 -0.00526 3.13593 D91 0.00466 -0.00012 -0.00139 -0.00350 -0.00485 -0.00019 D92 -0.00525 0.00008 0.00382 -0.00098 0.00281 -0.00244 D93 3.13879 0.00010 0.00568 -0.00134 0.00437 -3.14003 D94 3.13128 0.00005 0.00137 0.00106 0.00241 3.13369 D95 -0.00787 0.00007 0.00323 0.00070 0.00396 -0.00391 D96 0.01121 -0.00007 -0.00157 -0.00405 -0.00557 0.00564 D97 -3.12700 -0.00015 0.00342 -0.00940 -0.00587 -3.13287 D98 -3.13281 -0.00008 -0.00342 -0.00370 -0.00711 -3.13992 D99 0.01217 -0.00016 0.00158 -0.00905 -0.00742 0.00475 Item Value Threshold Converged? Maximum Force 0.005604 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.545144 0.001800 NO RMS Displacement 0.135417 0.001200 NO Predicted change in Energy=-1.174536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024946 -0.052942 0.007509 2 6 0 0.104278 0.028151 1.547685 3 8 0 1.520237 -0.074381 1.721262 4 6 0 2.159856 0.482395 0.566416 5 8 0 1.130585 0.666743 -0.412799 6 6 0 2.754526 1.849919 0.891500 7 1 0 3.552000 1.751739 1.634740 8 1 0 3.170022 2.308584 -0.011762 9 1 0 1.978358 2.508749 1.291697 10 6 0 3.199841 -0.518379 0.068760 11 1 0 2.713478 -1.457318 -0.212621 12 1 0 3.725380 -0.120030 -0.804714 13 1 0 3.931912 -0.727511 0.855595 14 1 0 -0.246441 1.020938 1.868820 15 6 0 -0.601527 -1.033131 2.358985 16 6 0 -0.259092 -2.385898 2.250057 17 6 0 -0.948113 -3.350832 2.984170 18 6 0 -1.991823 -2.977822 3.833063 19 6 0 -2.343704 -1.631879 3.943000 20 6 0 -1.649320 -0.667177 3.213389 21 1 0 -1.923290 0.381480 3.305451 22 1 0 -3.151547 -1.329886 4.604420 23 1 0 -2.524455 -3.731036 4.407750 24 1 0 -0.665874 -4.396844 2.895614 25 1 0 0.561133 -2.679738 1.602972 26 1 0 0.059729 -1.107215 -0.299989 27 6 0 -1.289278 0.542852 -0.576144 28 6 0 -1.263779 1.737513 -1.305276 29 6 0 -2.442204 2.268918 -1.830357 30 6 0 -3.659483 1.615939 -1.633178 31 6 0 -3.691382 0.424657 -0.906883 32 6 0 -2.513855 -0.110134 -0.384723 33 1 0 -2.549411 -1.043320 0.172701 34 1 0 -4.633588 -0.093673 -0.748070 35 1 0 -4.575910 2.029195 -2.046544 36 1 0 -2.407348 3.194645 -2.399378 37 1 0 -0.316864 2.243104 -1.454212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547713 0.000000 3 O 2.307596 1.430238 0.000000 4 C 2.317827 2.322634 1.432753 0.000000 5 O 1.424730 2.303172 2.292446 1.432566 0.000000 6 C 3.482497 3.282260 2.432058 1.526249 2.395472 7 H 4.324268 3.855531 2.733178 2.165783 3.351549 8 H 3.973034 4.126868 3.376935 2.165570 2.648731 9 H 3.496373 3.119467 2.658376 2.159881 2.648964 10 C 3.258778 3.473964 2.397700 1.526689 2.432742 11 H 3.085399 3.480405 2.660120 2.162379 2.656549 12 H 3.837858 4.320662 3.353400 2.166513 2.739630 13 H 4.102562 3.962423 2.644264 2.165105 3.376419 14 H 2.160268 1.100798 2.083902 2.788647 2.688390 15 C 2.612022 1.510857 2.414079 3.624274 3.684097 16 C 3.244461 2.540275 2.964582 4.112549 4.282595 17 C 4.537491 3.819495 4.292181 5.495329 5.656968 18 C 5.201768 4.318851 5.022374 6.315103 6.407779 19 C 4.832988 3.806028 4.721436 6.012780 6.027216 20 C 3.646032 2.516577 3.553019 4.778892 4.759880 21 H 3.829994 2.706587 3.817767 4.917782 4.820053 22 H 5.704193 4.667793 5.631559 6.913815 6.891710 23 H 6.256040 5.405709 6.078476 7.379134 7.479135 24 H 5.255608 4.689417 4.984162 6.100564 6.309736 25 H 3.128745 2.746714 2.778804 3.691808 3.947979 26 H 1.101461 2.169087 2.699127 2.772734 2.075183 27 C 1.514648 2.591826 3.681362 3.633954 2.428532 28 C 2.542409 3.596232 4.493733 4.098760 2.770567 29 C 3.822555 4.787147 5.814292 5.487727 4.164284 30 C 4.322833 5.177341 6.398355 6.323594 5.033394 31 C 3.808802 4.537528 5.858085 6.034147 4.853256 32 C 2.520275 3.256984 4.550863 4.806177 3.726429 33 H 2.716811 3.175011 4.460820 4.965885 4.099938 34 H 4.670347 5.266185 6.630802 6.943386 5.823773 35 H 5.409779 6.231117 7.468896 7.388552 6.090114 36 H 4.692097 5.649270 6.564460 6.083715 4.780561 37 H 2.737457 3.754298 4.339275 3.649270 2.380034 6 7 8 9 10 6 C 0.000000 7 H 1.094537 0.000000 8 H 1.094940 1.779593 0.000000 9 H 1.093915 1.779633 1.777395 0.000000 10 C 2.546379 2.780242 2.828268 3.485843 0.000000 11 H 3.486916 3.796565 3.798789 4.305004 1.094226 12 H 2.774959 3.079693 2.614452 3.789129 1.094455 13 H 2.833845 2.626420 3.248178 3.805252 1.094885 14 H 3.263153 3.875180 4.106926 2.737953 4.181695 15 C 4.661393 5.052902 5.568850 4.509970 4.467718 16 C 5.373055 5.658894 6.238014 5.466462 4.495542 17 C 6.718379 6.936008 7.613385 6.764864 5.807575 18 C 7.381579 7.611528 8.329071 7.233488 6.868203 19 C 6.886691 7.178876 7.846564 6.546329 6.854233 20 C 5.578603 5.949540 6.517885 5.190324 5.781453 21 H 5.464928 5.886228 6.376477 4.878866 6.126368 22 H 7.666722 7.953173 8.631908 7.212848 7.846712 23 H 8.448592 8.641395 9.404050 8.301809 7.868644 24 H 7.398490 7.562098 8.254072 7.566487 6.162576 25 H 5.082810 5.346426 5.856366 5.387561 3.740061 26 H 4.174472 4.910474 4.628680 4.392015 3.216055 27 C 4.496082 5.457782 4.829254 4.246295 4.657714 28 C 4.580965 5.642307 4.653804 4.224988 5.186611 29 C 5.881332 6.942972 5.899656 5.417205 6.573306 30 C 6.896975 7.918537 7.053431 6.413833 7.382564 31 C 6.842170 7.790224 7.171422 6.428308 7.023543 32 C 5.764234 6.658784 6.188357 5.463416 5.746185 33 H 6.084345 6.868561 6.631832 5.862596 5.774103 34 H 7.813448 8.722796 8.198129 7.392636 7.887344 35 H 7.899338 8.927024 8.013605 7.371041 8.451447 36 H 6.267624 7.339613 6.131303 5.773119 7.163716 37 H 3.884635 4.975055 3.774032 3.588680 4.723605 11 12 13 14 15 11 H 0.000000 12 H 1.778443 0.000000 13 H 1.777157 1.779977 0.000000 14 H 4.385803 4.921885 4.641372 0.000000 15 C 4.216913 5.437359 4.785985 2.141389 0.000000 16 C 3.970292 5.508340 4.717975 3.428124 1.399680 17 C 5.216524 6.829002 5.935258 4.566040 2.425431 18 C 6.389003 7.896985 7.001418 4.784840 2.808496 19 C 6.547881 7.852404 7.052184 3.967136 2.429564 20 C 5.603203 6.732899 6.059125 2.574037 1.400643 21 H 6.103902 7.003745 6.443217 2.298834 2.154989 22 H 7.590695 8.832588 8.036911 4.631363 3.410666 23 H 7.345309 8.903347 7.957615 5.849510 3.895353 24 H 5.451785 7.160075 6.226180 5.530152 3.406857 25 H 3.069735 4.728796 3.966347 3.797084 2.152823 26 H 2.678169 3.829658 4.058738 3.053933 2.740966 27 C 4.489419 5.063443 5.560982 2.700727 3.401721 28 C 5.217222 5.347218 6.143364 3.409303 4.641321 29 C 6.563761 6.693139 7.538056 4.479146 5.642891 30 C 7.216476 7.631261 8.325565 4.926142 5.683840 31 C 6.711636 7.437438 7.908757 4.464046 4.726336 32 C 5.400883 6.253363 6.592986 3.391010 3.469417 33 H 5.293190 6.417227 6.524847 3.527273 2.928173 34 H 7.491702 8.359201 8.737350 5.228530 5.176282 35 H 8.285784 8.664452 9.402387 5.923763 6.676994 36 H 7.255723 7.151250 8.134149 5.254716 6.616427 37 H 4.941420 4.727154 5.675549 3.541354 5.035397 16 17 18 19 20 16 C 0.000000 17 C 1.394550 0.000000 18 C 2.420463 1.396097 0.000000 19 C 2.789302 2.412846 1.395518 0.000000 20 C 2.411378 2.783206 2.416689 1.394686 0.000000 21 H 3.397321 3.870961 3.401173 2.153330 1.087757 22 H 3.876143 3.400670 2.157695 1.086871 2.151937 23 H 3.405422 2.157774 1.086872 2.157573 3.402879 24 H 2.150841 1.087034 2.156519 3.399583 3.870215 25 H 1.085279 2.153114 3.402903 3.874509 3.395578 26 H 2.870438 4.103080 4.978972 4.904561 3.931706 27 C 4.198365 5.287060 5.685932 5.124835 3.994291 28 C 5.536453 6.662601 7.011916 6.329569 5.133178 29 C 6.563770 7.549409 7.733399 6.968327 5.889711 30 C 6.531223 7.303441 7.332361 6.585845 5.722114 31 C 5.444824 6.076194 6.077208 5.437550 4.726390 32 C 4.147906 4.929818 5.126974 4.590626 3.742209 33 H 3.370977 3.974056 4.177494 3.821502 3.193342 34 H 5.777480 6.174255 6.023622 5.442039 4.992787 35 H 7.522549 8.210584 8.143556 7.366196 6.595623 36 H 7.574610 8.599722 8.781534 7.970266 6.855030 37 H 5.928963 7.168670 7.617009 6.946471 5.659653 21 22 23 24 25 21 H 0.000000 22 H 2.474815 0.000000 23 H 4.299912 2.489467 0.000000 24 H 4.957967 4.301723 2.486801 0.000000 25 H 4.294397 4.961329 4.300333 2.474858 0.000000 26 H 4.375817 5.866439 5.977061 4.643279 2.519027 27 C 3.936343 5.814932 6.680642 6.069788 4.307859 28 C 4.851040 6.920774 8.008308 7.458907 5.594668 29 C 5.496201 7.406816 8.655645 8.361969 6.730303 30 C 5.378505 6.916900 8.146854 8.100939 6.836601 31 C 4.568564 5.808985 6.846665 6.845404 5.832712 32 C 3.769328 5.175518 6.006566 5.705394 4.473181 33 H 3.498029 4.481610 5.015982 4.712546 3.794604 34 H 4.899237 5.689799 6.652919 6.894670 6.261011 35 H 6.196387 7.586011 8.890817 9.000405 7.866526 36 H 6.379129 8.371284 9.711630 9.418088 7.703185 37 H 5.357298 7.583449 8.656003 7.945545 5.861025 26 27 28 29 30 26 H 0.000000 27 C 2.149139 0.000000 28 C 3.294655 1.399821 0.000000 29 C 4.472132 2.425200 1.395273 0.000000 30 C 4.798489 2.808329 2.421095 1.395360 0.000000 31 C 4.097046 2.427646 2.788470 2.411338 1.395591 32 C 2.761283 1.400936 2.413278 2.784759 2.418767 33 H 2.652382 2.159779 3.401514 3.872293 3.400753 34 H 4.822371 3.408685 3.875478 3.399315 2.157561 35 H 5.863162 3.895285 3.406577 2.157986 1.086964 36 H 5.385156 3.406798 2.151289 1.087185 2.155741 37 H 3.563521 2.146497 1.083722 2.158523 3.405653 31 32 33 34 35 31 C 0.000000 32 C 1.394713 0.000000 33 H 2.150479 1.087576 0.000000 34 H 1.087032 2.150711 2.468490 0.000000 35 H 2.157721 3.404475 4.297918 2.489162 0.000000 36 H 3.398399 3.871918 4.959448 4.300697 2.487052 37 H 3.872169 3.392390 4.293215 4.959160 4.305356 36 37 36 H 0.000000 37 H 2.483726 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.668630 0.475737 0.521646 2 6 0 -0.456773 0.634768 -0.528874 3 8 0 -0.734644 2.034935 -0.439977 4 6 0 0.467642 2.711927 -0.054010 5 8 0 1.389096 1.693204 0.352650 6 6 0 1.072486 3.449156 -1.245685 7 1 0 0.399200 4.242844 -1.584442 8 1 0 2.032626 3.896737 -0.968746 9 1 0 1.238450 2.750955 -2.071289 10 6 0 0.139554 3.635821 1.116271 11 1 0 -0.227123 3.051165 1.965421 12 1 0 1.031822 4.187050 1.429059 13 1 0 -0.635024 4.353638 0.827235 14 1 0 -0.038417 0.393027 -1.517962 15 6 0 -1.720843 -0.165051 -0.316487 16 6 0 -2.533080 0.034355 0.805838 17 6 0 -3.677047 -0.739939 0.997088 18 6 0 -4.022134 -1.727271 0.072330 19 6 0 -3.214550 -1.936760 -1.046327 20 6 0 -2.074456 -1.157093 -1.239856 21 1 0 -1.450129 -1.320030 -2.115575 22 1 0 -3.476373 -2.699533 -1.774965 23 1 0 -4.916644 -2.326470 0.221003 24 1 0 -4.302791 -0.568453 1.869257 25 1 0 -2.277569 0.810490 1.520092 26 1 0 0.215051 0.446733 1.524961 27 6 0 1.569009 -0.728622 0.339997 28 6 0 2.895199 -0.590460 -0.086182 29 6 0 3.704547 -1.715181 -0.249724 30 6 0 3.200330 -2.990385 0.008445 31 6 0 1.878843 -3.134604 0.433355 32 6 0 1.069574 -2.011167 0.601273 33 1 0 0.043740 -2.134816 0.940679 34 1 0 1.475505 -4.122887 0.638909 35 1 0 3.833554 -3.865121 -0.115470 36 1 0 4.734406 -1.593165 -0.576025 37 1 0 3.282518 0.401335 -0.288121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4156857 0.3498888 0.2125115 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1407.0000098597 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.54D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999092 -0.005741 -0.000809 0.042209 Ang= -4.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.097600186 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001053279 0.000339546 -0.000517431 2 6 0.001086714 0.000552142 0.002579433 3 8 0.000002872 -0.001123452 -0.000231131 4 6 0.000447610 0.000217008 0.000493045 5 8 -0.001522151 -0.000691863 -0.001196622 6 6 -0.000041053 0.000294756 -0.000195603 7 1 -0.000090529 -0.000131503 -0.000030946 8 1 -0.000082618 0.000009798 0.000045839 9 1 0.000024908 0.000040191 -0.000017862 10 6 0.000260445 -0.000213482 0.000101016 11 1 0.000063110 0.000048443 0.000101225 12 1 -0.000034446 0.000076188 -0.000059007 13 1 -0.000222888 0.000001810 -0.000076073 14 1 0.000106446 -0.000077732 -0.000275291 15 6 -0.002351338 0.002682301 -0.001402165 16 6 0.000621199 -0.000566120 0.000694203 17 6 0.001078588 -0.000718407 -0.000592898 18 6 -0.000673775 0.000477192 0.000248034 19 6 -0.000245126 -0.000575381 0.001068052 20 6 0.000536256 0.000177005 -0.000744033 21 1 0.000224232 -0.000289417 -0.000097851 22 1 -0.000035474 -0.000136336 -0.000062150 23 1 -0.000047702 0.000041727 -0.000171350 24 1 -0.000078946 0.000053761 0.000011632 25 1 0.000796415 -0.000008468 -0.000105694 26 1 -0.000445214 -0.000508139 0.000560163 27 6 0.001772262 0.000882054 -0.000605075 28 6 0.000448841 -0.000048441 0.001740421 29 6 -0.000582693 0.000236752 -0.000415833 30 6 -0.000077462 0.000557582 -0.000386239 31 6 -0.000126331 -0.000416993 0.000432255 32 6 -0.000578056 -0.001499405 -0.000181353 33 1 0.000268408 0.000423251 -0.000465326 34 1 0.000057478 0.000033402 -0.000067389 35 1 0.000048091 0.000023494 0.000096804 36 1 0.000030171 -0.000023123 0.000082426 37 1 0.000415032 -0.000140139 -0.000357224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682301 RMS 0.000678981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002471636 RMS 0.000429507 Search for a local minimum. Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.44D-03 DEPred=-1.17D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 2.9160D+00 1.5826D+00 Trust test= 1.23D+00 RLast= 5.28D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00263 0.00265 0.00475 0.01036 Eigenvalues --- 0.01487 0.01851 0.01942 0.02669 0.02807 Eigenvalues --- 0.02825 0.02829 0.02830 0.02846 0.02848 Eigenvalues --- 0.02848 0.02857 0.02858 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02869 0.02875 0.04489 Eigenvalues --- 0.04851 0.04957 0.05274 0.05571 0.05575 Eigenvalues --- 0.05613 0.05622 0.06056 0.07666 0.08785 Eigenvalues --- 0.09091 0.09393 0.14915 0.15821 0.15896 Eigenvalues --- 0.15971 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16077 0.16088 Eigenvalues --- 0.17440 0.19524 0.20418 0.21973 0.22000 Eigenvalues --- 0.22011 0.22046 0.23495 0.23551 0.25483 Eigenvalues --- 0.27937 0.28692 0.28819 0.28935 0.30457 Eigenvalues --- 0.31597 0.31808 0.32108 0.32155 0.32162 Eigenvalues --- 0.32193 0.32217 0.32237 0.32753 0.33182 Eigenvalues --- 0.33199 0.33227 0.33239 0.33249 0.33285 Eigenvalues --- 0.33320 0.33342 0.33860 0.34304 0.38698 Eigenvalues --- 0.39235 0.42368 0.42734 0.50286 0.50451 Eigenvalues --- 0.50470 0.50795 0.55841 0.56067 0.56430 Eigenvalues --- 0.56601 0.56771 0.56863 0.57071 0.62018 RFO step: Lambda=-1.79469200D-03 EMin= 9.79264354D-04 Quartic linear search produced a step of 0.00620. Iteration 1 RMS(Cart)= 0.15213094 RMS(Int)= 0.01230332 Iteration 2 RMS(Cart)= 0.03846798 RMS(Int)= 0.00057563 Iteration 3 RMS(Cart)= 0.00100439 RMS(Int)= 0.00001614 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92475 0.00060 -0.00008 0.01007 0.01001 2.93476 R2 2.69235 -0.00112 0.00000 -0.00579 -0.00579 2.68656 R3 2.08146 0.00030 0.00001 0.00037 0.00038 2.08184 R4 2.86227 -0.00134 -0.00002 -0.00394 -0.00397 2.85830 R5 2.70276 -0.00010 -0.00004 -0.00360 -0.00363 2.69913 R6 2.08021 -0.00019 0.00001 -0.00031 -0.00029 2.07992 R7 2.85511 -0.00133 -0.00007 -0.00390 -0.00397 2.85114 R8 2.70751 0.00042 -0.00004 -0.00047 -0.00052 2.70699 R9 2.70716 0.00083 -0.00004 0.00137 0.00132 2.70847 R10 2.88419 0.00007 -0.00001 0.00018 0.00016 2.88436 R11 2.88502 0.00008 0.00000 -0.00045 -0.00045 2.88458 R12 2.06837 -0.00007 -0.00001 0.00000 -0.00002 2.06836 R13 2.06914 -0.00007 -0.00001 -0.00001 -0.00002 2.06912 R14 2.06720 0.00000 0.00000 0.00023 0.00023 2.06743 R15 2.06779 -0.00009 0.00000 0.00003 0.00003 2.06782 R16 2.06822 0.00006 -0.00001 0.00009 0.00008 2.06829 R17 2.06903 -0.00020 -0.00001 -0.00025 -0.00025 2.06878 R18 2.64501 0.00103 -0.00006 0.00033 0.00027 2.64529 R19 2.64683 -0.00063 -0.00007 -0.00213 -0.00220 2.64463 R20 2.63532 -0.00022 -0.00004 -0.00124 -0.00127 2.63404 R21 2.05088 0.00067 -0.00001 0.00086 0.00085 2.05173 R22 2.63824 0.00088 -0.00004 0.00064 0.00060 2.63884 R23 2.05420 -0.00007 -0.00001 0.00007 0.00006 2.05426 R24 2.63715 0.00008 -0.00003 -0.00066 -0.00069 2.63645 R25 2.05389 -0.00010 -0.00001 -0.00005 -0.00006 2.05383 R26 2.63557 0.00108 -0.00005 0.00098 0.00094 2.63651 R27 2.05389 -0.00005 -0.00001 0.00002 0.00000 2.05389 R28 2.05556 -0.00034 -0.00001 -0.00074 -0.00074 2.05482 R29 2.64528 -0.00060 -0.00007 -0.00285 -0.00291 2.64237 R30 2.64739 0.00059 -0.00005 0.00072 0.00067 2.64805 R31 2.63668 0.00067 -0.00003 0.00078 0.00075 2.63743 R32 2.04794 0.00035 -0.00001 0.00076 0.00075 2.04869 R33 2.63685 0.00008 -0.00005 -0.00123 -0.00128 2.63557 R34 2.05448 -0.00006 -0.00001 0.00001 0.00000 2.05448 R35 2.63729 0.00073 -0.00003 0.00101 0.00098 2.63826 R36 2.05406 -0.00007 -0.00001 -0.00003 -0.00004 2.05402 R37 2.63562 0.00013 -0.00006 -0.00146 -0.00152 2.63410 R38 2.05419 -0.00008 -0.00002 -0.00005 -0.00007 2.05413 R39 2.05522 -0.00061 0.00001 -0.00108 -0.00107 2.05415 A1 1.77153 0.00020 -0.00003 0.00138 0.00132 1.77285 A2 1.89816 -0.00024 -0.00015 -0.00262 -0.00278 1.89538 A3 2.01811 0.00044 -0.00009 -0.00445 -0.00454 2.01357 A4 1.91643 0.00019 0.00017 0.00601 0.00619 1.92262 A5 1.94404 -0.00091 0.00009 -0.00459 -0.00451 1.93954 A6 1.91038 0.00031 0.00003 0.00448 0.00450 1.91488 A7 1.77182 0.00013 -0.00004 -0.00187 -0.00192 1.76990 A8 1.88700 -0.00017 -0.00013 0.00131 0.00121 1.88821 A9 2.04717 -0.00089 -0.00013 -0.01510 -0.01521 2.03195 A10 1.92269 0.00014 0.00017 0.00373 0.00387 1.92656 A11 1.92513 -0.00003 0.00013 0.00396 0.00401 1.92914 A12 1.90501 0.00080 0.00002 0.00799 0.00797 1.91297 A13 1.89261 -0.00041 -0.00002 0.00037 0.00031 1.89292 A14 1.85481 0.00012 -0.00001 0.00065 0.00061 1.85542 A15 1.92885 0.00015 0.00001 0.00078 0.00080 1.92965 A16 1.88821 -0.00023 0.00005 -0.00022 -0.00017 1.88804 A17 1.88623 -0.00014 0.00003 -0.00008 -0.00004 1.88619 A18 1.92941 0.00001 -0.00001 -0.00138 -0.00137 1.92803 A19 1.97291 0.00011 -0.00006 0.00027 0.00020 1.97311 A20 1.89238 -0.00007 -0.00003 0.00269 0.00261 1.89499 A21 1.92639 -0.00022 -0.00003 -0.00039 -0.00041 1.92597 A22 1.92567 0.00004 0.00003 0.00001 0.00005 1.92572 A23 1.91889 0.00009 0.00005 0.00089 0.00094 1.91982 A24 1.89786 0.00010 -0.00001 0.00007 0.00006 1.89793 A25 1.89923 0.00005 -0.00003 -0.00063 -0.00066 1.89857 A26 1.89521 -0.00006 -0.00001 0.00003 0.00002 1.89523 A27 1.92147 0.00004 0.00004 0.00011 0.00015 1.92162 A28 1.92694 -0.00008 -0.00002 -0.00027 -0.00029 1.92665 A29 1.92455 -0.00008 0.00004 -0.00012 -0.00008 1.92447 A30 1.89708 0.00005 -0.00003 -0.00060 -0.00063 1.89644 A31 1.89451 -0.00003 -0.00002 0.00054 0.00052 1.89504 A32 1.89864 0.00011 -0.00001 0.00035 0.00033 1.89897 A33 2.12094 -0.00247 -0.00010 -0.01519 -0.01529 2.10566 A34 2.08691 0.00230 0.00005 0.01315 0.01319 2.10010 A35 2.07489 0.00018 0.00005 0.00185 0.00189 2.07677 A36 2.10237 0.00022 -0.00001 0.00015 0.00012 2.10250 A37 2.08631 -0.00024 -0.00004 -0.00555 -0.00560 2.08071 A38 2.09433 0.00002 0.00005 0.00529 0.00534 2.09967 A39 2.09970 -0.00043 -0.00001 -0.00136 -0.00137 2.09833 A40 2.08823 0.00027 0.00001 0.00135 0.00136 2.08959 A41 2.09525 0.00016 0.00000 0.00000 0.00000 2.09525 A42 2.08759 0.00026 0.00000 0.00073 0.00072 2.08831 A43 2.09753 -0.00014 0.00000 -0.00043 -0.00043 2.09710 A44 2.09806 -0.00012 0.00000 -0.00032 -0.00032 2.09773 A45 2.09483 -0.00006 0.00001 0.00064 0.00065 2.09547 A46 2.09826 -0.00010 0.00000 -0.00062 -0.00062 2.09764 A47 2.09004 0.00015 -0.00002 -0.00002 -0.00003 2.09001 A48 2.10697 -0.00018 -0.00004 -0.00200 -0.00204 2.10492 A49 2.08510 -0.00007 0.00004 0.00118 0.00122 2.08632 A50 2.09112 0.00025 0.00000 0.00082 0.00081 2.09193 A51 2.11907 -0.00069 0.00007 0.00522 0.00525 2.12432 A52 2.08709 0.00030 -0.00007 -0.00684 -0.00695 2.08013 A53 2.07703 0.00039 0.00001 0.00161 0.00159 2.07862 A54 2.10096 -0.00008 0.00000 -0.00094 -0.00093 2.10003 A55 2.07791 -0.00007 0.00003 -0.00121 -0.00119 2.07672 A56 2.10431 0.00015 -0.00003 0.00216 0.00211 2.10642 A57 2.10063 -0.00004 0.00000 0.00010 0.00010 2.10072 A58 2.08770 -0.00003 0.00000 -0.00012 -0.00012 2.08757 A59 2.09485 0.00006 0.00001 0.00001 0.00002 2.09487 A60 2.08626 0.00001 0.00000 0.00035 0.00034 2.08660 A61 2.09885 -0.00001 0.00000 -0.00026 -0.00026 2.09859 A62 2.09807 0.00000 0.00000 -0.00011 -0.00011 2.09796 A63 2.09769 -0.00005 0.00000 -0.00044 -0.00045 2.09724 A64 2.09771 -0.00001 0.00000 -0.00025 -0.00025 2.09746 A65 2.08778 0.00006 0.00000 0.00068 0.00067 2.08846 A66 2.10379 -0.00024 0.00000 -0.00071 -0.00069 2.10310 A67 2.09272 -0.00011 0.00001 -0.00147 -0.00147 2.09125 A68 2.08667 0.00034 -0.00001 0.00217 0.00216 2.08883 D1 -0.63897 -0.00025 -0.00019 0.00366 0.00348 -0.63549 D2 1.38384 -0.00010 -0.00007 0.00748 0.00740 1.39124 D3 -2.73754 0.00018 -0.00025 0.00817 0.00790 -2.72964 D4 1.38099 -0.00003 -0.00007 0.01006 0.01000 1.39099 D5 -2.87938 0.00012 0.00005 0.01388 0.01391 -2.86547 D6 -0.71757 0.00040 -0.00013 0.01457 0.01441 -0.70316 D7 -2.74534 0.00051 -0.00022 0.01066 0.01046 -2.73488 D8 -0.72253 0.00066 -0.00010 0.01449 0.01437 -0.70815 D9 1.43928 0.00094 -0.00029 0.01517 0.01487 1.45415 D10 0.54193 -0.00016 0.00012 -0.01285 -0.01274 0.52919 D11 -1.46455 -0.00007 0.00024 -0.01292 -0.01269 -1.47724 D12 2.69956 0.00001 0.00004 -0.01962 -0.01959 2.67997 D13 1.89711 -0.00082 -0.00091 -0.26193 -0.26283 1.63428 D14 -1.24347 -0.00072 -0.00056 -0.24711 -0.24767 -1.49113 D15 -0.11306 -0.00071 -0.00088 -0.25750 -0.25837 -0.37142 D16 3.02955 -0.00061 -0.00052 -0.24268 -0.24321 2.78635 D17 -2.23565 -0.00056 -0.00116 -0.26509 -0.26625 -2.50190 D18 0.90696 -0.00047 -0.00081 -0.25027 -0.25109 0.65587 D19 0.51797 0.00009 0.00019 0.00588 0.00606 0.52403 D20 -1.47846 0.00017 0.00028 0.00386 0.00414 -1.47432 D21 2.70059 -0.00090 0.00008 -0.01105 -0.01100 2.68959 D22 1.09439 0.00068 -0.00099 0.16461 0.16363 1.25803 D23 -2.01474 0.00029 -0.00053 0.17101 0.17049 -1.84425 D24 -0.92141 0.00112 -0.00095 0.17399 0.17307 -0.74835 D25 2.25264 0.00073 -0.00049 0.18039 0.17992 2.43256 D26 -3.03612 0.00046 -0.00125 0.16175 0.16047 -2.87565 D27 0.13793 0.00006 -0.00079 0.16815 0.16733 0.30526 D28 -0.20213 -0.00031 -0.00011 -0.01525 -0.01536 -0.21750 D29 1.84024 -0.00034 -0.00008 -0.01457 -0.01465 1.82558 D30 -2.27443 -0.00026 -0.00012 -0.01387 -0.01399 -2.28842 D31 -0.23951 0.00022 -0.00001 0.01614 0.01615 -0.22336 D32 -2.31014 0.00006 -0.00002 0.01492 0.01491 -2.29524 D33 1.80550 0.00002 0.00004 0.01553 0.01557 1.82107 D34 1.12454 -0.00009 -0.00006 0.00152 0.00147 1.12601 D35 -3.06067 -0.00008 -0.00007 0.00137 0.00131 -3.05936 D36 -0.97078 -0.00007 -0.00004 0.00199 0.00196 -0.96883 D37 -3.13579 0.00005 -0.00006 0.00268 0.00261 -3.13318 D38 -1.03781 0.00005 -0.00007 0.00253 0.00245 -1.03536 D39 1.05208 0.00007 -0.00004 0.00314 0.00310 1.05517 D40 -0.99459 0.00003 -0.00009 0.00105 0.00096 -0.99363 D41 1.10339 0.00003 -0.00010 0.00090 0.00080 1.10419 D42 -3.08991 0.00005 -0.00006 0.00151 0.00145 -3.08846 D43 1.06558 -0.00006 -0.00003 0.00102 0.00098 1.06656 D44 -3.12295 -0.00003 -0.00006 0.00018 0.00011 -3.12284 D45 -1.02437 0.00000 -0.00006 0.00036 0.00029 -1.02408 D46 -0.95872 -0.00007 -0.00004 0.00113 0.00110 -0.95762 D47 1.13593 -0.00004 -0.00006 0.00028 0.00023 1.13616 D48 -3.04867 -0.00001 -0.00007 0.00047 0.00041 -3.04826 D49 -3.07570 0.00003 -0.00003 0.00204 0.00201 -3.07368 D50 -0.98104 0.00006 -0.00006 0.00119 0.00114 -0.97990 D51 1.11754 0.00010 -0.00006 0.00138 0.00132 1.11886 D52 -3.11296 -0.00014 0.00036 0.01457 0.01489 -3.09807 D53 0.04877 -0.00004 0.00040 0.02097 0.02131 0.07008 D54 -0.00361 0.00029 -0.00009 0.00842 0.00834 0.00472 D55 -3.12506 0.00039 -0.00006 0.01482 0.01476 -3.11030 D56 3.10790 0.00011 -0.00038 -0.01623 -0.01667 3.09123 D57 -0.03181 0.00014 -0.00039 -0.01459 -0.01503 -0.04684 D58 -0.00209 -0.00022 0.00007 -0.00968 -0.00960 -0.01170 D59 3.14138 -0.00019 0.00006 -0.00804 -0.00796 3.13342 D60 0.00428 -0.00010 0.00006 -0.00083 -0.00077 0.00351 D61 -3.13297 -0.00011 0.00006 0.00040 0.00046 -3.13251 D62 3.12564 -0.00020 0.00003 -0.00738 -0.00739 3.11825 D63 -0.01161 -0.00021 0.00002 -0.00616 -0.00616 -0.01777 D64 0.00079 -0.00017 0.00000 -0.00566 -0.00565 -0.00487 D65 -3.13667 -0.00008 0.00000 -0.00023 -0.00022 -3.13689 D66 3.13802 -0.00016 0.00000 -0.00688 -0.00689 3.13114 D67 0.00057 -0.00007 0.00000 -0.00145 -0.00146 -0.00089 D68 -0.00645 0.00024 -0.00002 0.00441 0.00439 -0.00206 D69 -3.13656 0.00008 -0.00001 0.00474 0.00472 -3.13184 D70 3.13100 0.00015 -0.00002 -0.00102 -0.00104 3.12996 D71 0.00089 -0.00002 -0.00001 -0.00070 -0.00071 0.00018 D72 0.00715 -0.00005 -0.00001 0.00331 0.00329 0.01044 D73 -3.13633 -0.00007 0.00000 0.00166 0.00164 -3.13469 D74 3.13731 0.00012 -0.00003 0.00298 0.00295 3.14026 D75 -0.00617 0.00009 -0.00001 0.00134 0.00131 -0.00486 D76 -3.13863 0.00018 0.00030 0.01822 0.01858 -3.12005 D77 0.00147 0.00030 0.00042 0.02573 0.02620 0.02766 D78 0.00196 0.00008 -0.00005 0.00348 0.00343 0.00538 D79 -3.14114 0.00021 0.00007 0.01100 0.01104 -3.13009 D80 3.13524 -0.00022 -0.00030 -0.02018 -0.02044 3.11480 D81 -0.00944 -0.00020 -0.00030 -0.02134 -0.02160 -0.03104 D82 -0.00536 -0.00013 0.00005 -0.00573 -0.00568 -0.01104 D83 3.13314 -0.00011 0.00005 -0.00688 -0.00684 3.12630 D84 0.00119 0.00002 0.00004 0.00118 0.00122 0.00241 D85 -3.13573 -0.00002 0.00005 0.00236 0.00241 -3.13331 D86 -3.13888 -0.00010 -0.00009 -0.00645 -0.00652 3.13778 D87 0.00739 -0.00015 -0.00008 -0.00526 -0.00533 0.00206 D88 -0.00096 -0.00009 -0.00002 -0.00363 -0.00365 -0.00461 D89 -3.13708 -0.00007 -0.00002 0.00044 0.00042 -3.13666 D90 3.13593 -0.00005 -0.00003 -0.00482 -0.00485 3.13109 D91 -0.00019 -0.00002 -0.00003 -0.00075 -0.00078 -0.00096 D92 -0.00244 0.00005 0.00002 0.00139 0.00140 -0.00104 D93 -3.14003 0.00008 0.00003 0.00503 0.00506 -3.13498 D94 3.13369 0.00002 0.00001 -0.00268 -0.00267 3.13102 D95 -0.00391 0.00005 0.00002 0.00096 0.00099 -0.00292 D96 0.00564 0.00006 -0.00003 0.00332 0.00329 0.00893 D97 -3.13287 0.00005 -0.00004 0.00447 0.00445 -3.12842 D98 -3.13992 0.00003 -0.00004 -0.00030 -0.00035 -3.14027 D99 0.00475 0.00002 -0.00005 0.00085 0.00081 0.00556 Item Value Threshold Converged? Maximum Force 0.002472 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.869087 0.001800 NO RMS Displacement 0.179864 0.001200 NO Predicted change in Energy=-1.409854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041342 -0.083032 0.006309 2 6 0 0.121825 0.042054 1.545648 3 8 0 1.536744 -0.087932 1.691248 4 6 0 2.163304 0.426150 0.510092 5 8 0 1.120641 0.590766 -0.459441 6 6 0 2.777421 1.796725 0.782274 7 1 0 3.586802 1.712582 1.514266 8 1 0 3.181642 2.222865 -0.141783 9 1 0 2.015856 2.476462 1.175840 10 6 0 3.184046 -0.600895 0.027059 11 1 0 2.683067 -1.542192 -0.218597 12 1 0 3.699575 -0.235048 -0.866420 13 1 0 3.926158 -0.794304 0.808302 14 1 0 -0.203339 1.050128 1.844769 15 6 0 -0.593254 -0.989687 2.382618 16 6 0 -0.137690 -2.312552 2.427347 17 6 0 -0.830895 -3.274296 3.160425 18 6 0 -1.991344 -2.927067 3.855241 19 6 0 -2.450854 -1.610318 3.816923 20 6 0 -1.751416 -0.646896 3.089505 21 1 0 -2.108939 0.379769 3.067162 22 1 0 -3.348013 -1.328514 4.361884 23 1 0 -2.528528 -3.676906 4.430039 24 1 0 -0.461667 -4.296192 3.193781 25 1 0 0.776538 -2.576175 1.904373 26 1 0 0.003353 -1.149516 -0.266226 27 6 0 -1.297026 0.537360 -0.564808 28 6 0 -1.312244 1.846405 -1.056092 29 6 0 -2.493629 2.398778 -1.553193 30 6 0 -3.671624 1.652201 -1.562512 31 6 0 -3.661509 0.343769 -1.075664 32 6 0 -2.481034 -0.211860 -0.585017 33 1 0 -2.479293 -1.235479 -0.219236 34 1 0 -4.572417 -0.249310 -1.083830 35 1 0 -4.589514 2.082774 -1.954338 36 1 0 -2.490521 3.415019 -1.939477 37 1 0 -0.392779 2.420738 -1.049566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553008 0.000000 3 O 2.308549 1.428318 0.000000 4 C 2.318088 2.321108 1.432476 0.000000 5 O 1.421665 2.306318 2.293303 1.433263 0.000000 6 C 3.475778 3.273194 2.432580 1.526335 2.396062 7 H 4.319907 3.846780 2.734212 2.165553 3.352006 8 H 3.965693 4.118961 3.377200 2.165673 2.648090 9 H 3.485811 3.106518 2.659194 2.160727 2.651680 10 C 3.266763 3.478030 2.397136 1.526452 2.431950 11 H 3.098731 3.490323 2.660157 2.162293 2.654938 12 H 3.844376 4.323789 3.352782 2.166125 2.738339 13 H 4.109764 3.964357 2.643455 2.164738 3.375874 14 H 2.165694 1.100644 2.084859 2.787779 2.696909 15 C 2.602590 1.508757 2.414134 3.620713 3.675945 16 C 3.292638 2.527629 2.880018 4.058439 4.283247 17 C 4.555876 3.809640 4.232861 5.448192 5.643637 18 C 5.167719 4.314555 5.019059 6.300412 6.377781 19 C 4.760161 3.808897 4.768342 6.030985 5.990629 20 C 3.570489 2.523326 3.616567 4.809348 4.730279 21 H 3.722629 2.721280 3.924651 4.979239 4.786610 22 H 5.608595 4.674336 5.703700 6.949084 6.848188 23 H 6.218635 5.401366 6.075208 7.363039 7.445568 24 H 5.299752 4.677306 4.894967 6.032676 6.303340 25 H 3.238415 2.722582 2.610495 3.589024 3.966805 26 H 1.101662 2.171810 2.703692 2.784023 2.077077 27 C 1.512549 2.590848 3.675736 3.625144 2.420551 28 C 2.542954 3.475815 4.405255 4.068107 2.802062 29 C 3.821668 4.690156 5.740560 5.462183 4.186663 30 C 4.318702 5.161733 6.382955 6.312312 5.030826 31 C 3.802424 4.612583 5.904574 6.037372 4.828011 32 C 2.513635 3.373289 4.619446 4.814167 3.692159 33 H 2.706032 3.393040 4.592969 4.984640 4.043809 34 H 4.663335 5.388409 6.711851 6.954623 5.788480 35 H 5.405619 6.213787 7.452066 7.376881 6.088240 36 H 4.692645 5.508841 6.455361 6.049117 4.817405 37 H 2.739936 3.557821 4.186711 3.597844 2.446934 6 7 8 9 10 6 C 0.000000 7 H 1.094528 0.000000 8 H 1.094930 1.779618 0.000000 9 H 1.094037 1.779302 1.777499 0.000000 10 C 2.546424 2.779600 2.828804 3.486330 0.000000 11 H 3.486977 3.796460 3.798701 4.305718 1.094243 12 H 2.774286 3.077929 2.614324 3.789198 1.094494 13 H 2.834380 2.626410 3.249658 3.805555 1.094751 14 H 3.251343 3.861767 4.096315 2.721529 4.183817 15 C 4.656892 5.052640 5.562637 4.503106 4.468536 16 C 5.300028 5.559430 6.179677 5.398026 4.441294 17 C 6.662643 6.862569 7.564643 6.716680 5.751940 18 C 7.382307 7.623793 8.322126 7.241199 6.844759 19 C 6.939157 7.266167 7.879699 6.605194 6.865428 20 C 5.639588 6.045253 6.558339 5.254504 5.808569 21 H 5.577185 6.052218 6.456360 4.998715 6.182202 22 H 7.752526 8.090047 8.690898 7.307517 7.873242 23 H 8.451031 8.657112 9.397601 8.312953 7.841020 24 H 7.309631 7.437489 8.179108 7.488595 6.080673 25 H 4.938106 5.142296 5.744742 5.253171 3.636226 26 H 4.180327 4.919641 4.635727 4.390608 3.240958 27 C 4.472332 5.436495 4.803993 4.214874 4.661110 28 C 4.484129 5.534014 4.601380 4.056445 5.232506 29 C 5.796623 6.844839 5.850789 5.271538 6.612959 30 C 6.863606 7.883842 7.022207 6.365958 7.389411 31 C 6.857319 7.817890 7.157643 6.469167 6.997857 32 C 5.792689 6.702918 6.179826 5.527180 5.711315 33 H 6.150636 6.963735 6.634179 5.994256 5.704101 34 H 7.854216 8.784759 8.192957 7.479391 7.843495 35 H 7.864006 8.889342 7.980968 7.320103 8.459092 36 H 6.146381 7.194476 6.068473 5.558194 7.224647 37 H 3.714189 4.786626 3.693199 3.279796 4.804484 11 12 13 14 15 11 H 0.000000 12 H 1.778086 0.000000 13 H 1.777395 1.780113 0.000000 14 H 4.394194 4.922901 4.639929 0.000000 15 C 4.219699 5.436369 4.789753 2.145265 0.000000 16 C 3.943494 5.467132 4.630470 3.413403 1.399825 17 C 5.173577 6.780683 5.857679 4.563488 2.425056 18 C 6.353279 7.869410 6.989231 4.801775 2.806548 19 C 6.530482 7.851932 7.098166 4.002335 2.427569 20 C 5.604438 6.747760 6.120495 2.612623 1.399476 21 H 6.119924 7.042010 6.550061 2.361131 2.154370 22 H 7.576304 8.843038 8.113377 4.677904 3.408958 23 H 7.302571 8.870634 7.942881 5.868133 3.893375 24 H 5.396128 7.091831 6.099733 5.519937 3.407092 25 H 3.034959 4.658575 3.781077 3.756831 2.149881 26 H 2.708751 3.854678 4.082792 3.055725 2.719900 27 C 4.503948 5.064939 5.562412 2.695394 3.393301 28 C 5.305328 5.430171 6.155500 3.206045 4.514986 29 C 6.641580 6.764945 7.548915 4.313981 5.530256 30 C 7.238257 7.640735 8.326611 4.899088 5.658621 31 C 6.674208 7.386770 7.900458 4.581136 4.811653 32 C 5.345277 6.187055 6.582758 3.561513 3.602164 33 H 5.171463 6.292703 6.502328 3.829371 3.222918 34 H 7.420393 8.274861 8.723702 5.417940 5.328992 35 H 8.309248 8.675532 9.403533 5.893904 6.649759 36 H 7.368947 7.265791 8.151224 5.014422 6.456126 37 H 5.084895 4.882019 5.695735 3.208058 4.842632 16 17 18 19 20 16 C 0.000000 17 C 1.393875 0.000000 18 C 2.419203 1.396417 0.000000 19 C 2.788329 2.413313 1.395150 0.000000 20 C 2.411840 2.784892 2.417250 1.395182 0.000000 21 H 3.397613 3.872246 3.401479 2.153949 1.087365 22 H 3.875169 3.400802 2.156991 1.086872 2.152365 23 H 3.404166 2.157771 1.086839 2.157019 3.403219 24 H 2.151096 1.087066 2.156837 3.399866 3.871910 25 H 1.085731 2.156126 3.404435 3.873858 3.393700 26 H 2.937325 4.117353 4.911720 4.786185 3.820048 27 C 4.291742 5.350080 5.658725 5.014320 3.868195 28 C 5.550752 6.650736 6.882471 6.082076 4.857509 29 C 6.602407 7.560863 7.607107 6.701704 5.601933 30 C 6.642810 7.392310 7.290068 6.408794 5.533020 31 C 5.634218 6.248777 6.148304 5.405696 4.688123 32 C 4.356432 5.111732 5.227623 4.618839 3.771434 33 H 3.694265 4.277394 4.438573 4.053627 3.438605 34 H 6.020974 6.415857 6.182778 5.510967 5.053004 35 H 7.637852 8.305793 8.099395 7.177760 6.398925 36 H 7.576940 8.573814 8.605230 7.641448 6.506618 37 H 5.878608 7.095730 7.430449 6.645886 5.328056 21 22 23 24 25 21 H 0.000000 22 H 2.475851 0.000000 23 H 4.300012 2.488202 0.000000 24 H 4.959249 4.301462 2.486718 0.000000 25 H 4.291347 4.960639 4.302797 2.480763 0.000000 26 H 4.232253 5.716913 5.903645 4.699943 2.710105 27 C 3.724949 5.653347 6.650198 6.179648 4.482256 28 C 4.448255 6.601434 7.879337 7.517740 5.717218 29 C 5.056883 7.043495 8.527264 8.454896 6.884687 30 C 5.049253 6.639869 8.100415 8.264958 7.048730 31 C 4.424339 5.697520 6.911023 7.070812 6.091219 32 C 3.718453 5.144939 6.095867 5.919369 4.732739 33 H 3.680571 4.663689 5.251548 5.008739 4.111887 34 H 4.867772 5.685037 6.806515 7.181468 6.554005 35 H 5.853968 7.285113 8.842050 9.177878 8.086406 36 H 5.867263 7.933697 9.532449 9.483109 7.832193 37 H 4.904917 7.216238 8.471645 7.945307 5.921334 26 27 28 29 30 26 H 0.000000 27 C 2.150741 0.000000 28 C 3.366040 1.398281 0.000000 29 C 4.525660 2.423560 1.395670 0.000000 30 C 4.799525 2.806599 2.420920 1.394682 0.000000 31 C 4.039344 2.426773 2.788789 2.411440 1.396108 32 C 2.674511 1.401290 2.413387 2.784413 2.418207 33 H 2.484578 2.158734 3.400050 3.871366 3.400697 34 H 4.734609 3.408286 3.875760 3.399122 2.157848 35 H 5.864456 3.893529 3.406349 2.157199 1.086941 36 H 5.463895 3.405152 2.151570 1.087184 2.155142 37 H 3.676582 2.144707 1.084120 2.160484 3.406551 31 32 33 34 35 31 C 0.000000 32 C 1.393907 0.000000 33 H 2.150611 1.087012 0.000000 34 H 1.086997 2.150372 2.470065 0.000000 35 H 2.158101 3.403831 4.298187 2.489315 0.000000 36 H 3.398523 3.871550 4.958476 4.300433 2.486135 37 H 3.872864 3.392225 4.290794 4.959809 4.306438 36 37 36 H 0.000000 37 H 2.486172 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.607531 0.518233 0.542324 2 6 0 -0.492317 0.604268 -0.550730 3 8 0 -0.880025 1.975555 -0.454062 4 6 0 0.253698 2.738116 -0.023759 5 8 0 1.232405 1.789234 0.418955 6 6 0 0.847680 3.521020 -1.191640 7 1 0 0.131579 4.264972 -1.554582 8 1 0 1.761876 4.036011 -0.878748 9 1 0 1.094234 2.840096 -2.011683 10 6 0 -0.184950 3.631812 1.133371 11 1 0 -0.537830 3.019381 1.968698 12 1 0 0.652098 4.246497 1.478958 13 1 0 -0.999264 4.290977 0.815765 14 1 0 -0.023115 0.406406 -1.526495 15 6 0 -1.688502 -0.297697 -0.371988 16 6 0 -2.637130 -0.035880 0.623534 17 6 0 -3.713061 -0.900140 0.819278 18 6 0 -3.852575 -2.040099 0.024918 19 6 0 -2.912168 -2.307061 -0.970476 20 6 0 -1.840269 -1.436747 -1.170778 21 1 0 -1.112808 -1.644604 -1.951777 22 1 0 -3.017281 -3.186974 -1.599758 23 1 0 -4.694332 -2.710883 0.175625 24 1 0 -4.447344 -0.680710 1.590247 25 1 0 -2.539188 0.862129 1.225862 26 1 0 0.119230 0.429116 1.525828 27 6 0 1.609462 -0.601200 0.366800 28 6 0 2.824619 -0.402866 -0.295959 29 6 0 3.716831 -1.462881 -0.463949 30 6 0 3.404652 -2.731292 0.024741 31 6 0 2.193929 -2.934314 0.689608 32 6 0 1.304599 -1.875267 0.864219 33 1 0 0.369622 -2.039287 1.393852 34 1 0 1.943089 -3.917294 1.079984 35 1 0 4.102979 -3.554348 -0.103161 36 1 0 4.661811 -1.293869 -0.974260 37 1 0 3.063438 0.586037 -0.670596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4139038 0.3542692 0.2137291 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1408.2663196063 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.58D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999160 0.007330 0.005370 -0.039967 Ang= 4.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.098844176 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001833711 0.000847239 0.000440924 2 6 0.000704756 0.000521607 0.001082668 3 8 -0.000198380 -0.000260286 0.000046101 4 6 0.000534603 0.000219022 -0.000031635 5 8 0.000631000 0.000408353 -0.001087276 6 6 0.000122241 0.000218861 -0.000057174 7 1 -0.000055340 -0.000042398 0.000012540 8 1 -0.000128802 -0.000055610 0.000036834 9 1 0.000058152 -0.000030240 0.000040665 10 6 0.000258674 -0.000148332 0.000008438 11 1 0.000017267 0.000085658 0.000113892 12 1 -0.000067377 0.000082995 0.000036799 13 1 -0.000049575 -0.000023523 -0.000036811 14 1 0.000032819 0.000217299 -0.000190645 15 6 -0.000600648 0.000487818 -0.001571822 16 6 0.000649693 -0.000984873 0.000368539 17 6 0.000551625 -0.000537838 -0.000024826 18 6 -0.000420864 -0.000008802 0.000372057 19 6 -0.000275510 -0.000043222 0.000756071 20 6 0.000165631 0.000521943 -0.001004966 21 1 0.000013829 -0.000001667 -0.000101729 22 1 0.000004974 -0.000056972 -0.000061240 23 1 -0.000093137 0.000001847 -0.000137679 24 1 -0.000051463 0.000040871 -0.000010208 25 1 -0.000020986 -0.000000295 0.000009864 26 1 -0.000599201 0.000037073 0.000650970 27 6 0.000591653 -0.002691186 -0.000110874 28 6 0.000011440 0.000494741 0.001463559 29 6 0.000636627 0.000892075 -0.000236271 30 6 -0.000564437 -0.000232056 -0.000248725 31 6 -0.000897107 -0.000222403 0.000071040 32 6 0.000064458 0.000130051 -0.000305190 33 1 0.000342668 -0.000052075 0.000184923 34 1 -0.000004848 0.000081675 -0.000093080 35 1 0.000040408 -0.000030208 0.000111249 36 1 0.000017148 -0.000026963 0.000103955 37 1 0.000411720 0.000159821 -0.000600935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691186 RMS 0.000523553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001347546 RMS 0.000328578 Search for a local minimum. Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.24D-03 DEPred=-1.41D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-01 DXNew= 2.9160D+00 2.2670D+00 Trust test= 8.82D-01 RLast= 7.56D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00263 0.00266 0.00474 0.01003 Eigenvalues --- 0.01477 0.01838 0.01914 0.02628 0.02811 Eigenvalues --- 0.02826 0.02830 0.02835 0.02844 0.02848 Eigenvalues --- 0.02852 0.02856 0.02857 0.02862 0.02864 Eigenvalues --- 0.02864 0.02866 0.02868 0.02870 0.04562 Eigenvalues --- 0.04857 0.04986 0.05338 0.05573 0.05577 Eigenvalues --- 0.05611 0.05617 0.06131 0.07640 0.08749 Eigenvalues --- 0.09075 0.09279 0.14881 0.15662 0.15888 Eigenvalues --- 0.15939 0.15983 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16033 0.16086 Eigenvalues --- 0.17500 0.19544 0.20353 0.21958 0.21998 Eigenvalues --- 0.22017 0.22034 0.23454 0.23562 0.26556 Eigenvalues --- 0.27428 0.28691 0.28768 0.28932 0.30347 Eigenvalues --- 0.31593 0.31779 0.32108 0.32155 0.32162 Eigenvalues --- 0.32190 0.32217 0.32233 0.32613 0.33176 Eigenvalues --- 0.33190 0.33227 0.33239 0.33249 0.33286 Eigenvalues --- 0.33320 0.33335 0.33788 0.34228 0.38676 Eigenvalues --- 0.39372 0.42661 0.42776 0.50272 0.50440 Eigenvalues --- 0.50475 0.50792 0.55741 0.56119 0.56429 Eigenvalues --- 0.56609 0.56774 0.56904 0.56990 0.61929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-7.30837110D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67616 -0.67616 Iteration 1 RMS(Cart)= 0.15994655 RMS(Int)= 0.00910782 Iteration 2 RMS(Cart)= 0.02125651 RMS(Int)= 0.00013099 Iteration 3 RMS(Cart)= 0.00027404 RMS(Int)= 0.00003551 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93476 -0.00078 0.00677 -0.00351 0.00326 2.93802 R2 2.68656 0.00130 -0.00392 0.00594 0.00203 2.68858 R3 2.08184 -0.00022 0.00026 -0.00185 -0.00160 2.08024 R4 2.85830 -0.00128 -0.00268 -0.00424 -0.00692 2.85138 R5 2.69913 0.00007 -0.00245 -0.00081 -0.00326 2.69587 R6 2.07992 0.00014 -0.00020 0.00100 0.00081 2.08072 R7 2.85114 -0.00033 -0.00268 0.00177 -0.00092 2.85022 R8 2.70699 0.00049 -0.00035 0.00177 0.00141 2.70839 R9 2.70847 0.00063 0.00089 0.00226 0.00315 2.71162 R10 2.88436 0.00009 0.00011 0.00031 0.00042 2.88478 R11 2.88458 0.00007 -0.00030 0.00012 -0.00018 2.88440 R12 2.06836 -0.00003 -0.00001 -0.00002 -0.00004 2.06832 R13 2.06912 -0.00010 -0.00001 -0.00040 -0.00041 2.06871 R14 2.06743 -0.00004 0.00016 -0.00018 -0.00003 2.06740 R15 2.06782 -0.00011 0.00002 -0.00036 -0.00034 2.06748 R16 2.06829 -0.00003 0.00005 -0.00031 -0.00026 2.06803 R17 2.06878 -0.00005 -0.00017 0.00013 -0.00004 2.06874 R18 2.64529 0.00135 0.00018 0.00281 0.00300 2.64828 R19 2.64463 -0.00021 -0.00149 0.00011 -0.00138 2.64325 R20 2.63404 0.00035 -0.00086 0.00129 0.00043 2.63447 R21 2.05173 -0.00002 0.00058 -0.00173 -0.00116 2.05058 R22 2.63884 0.00072 0.00041 0.00101 0.00142 2.64027 R23 2.05426 -0.00005 0.00004 -0.00015 -0.00011 2.05415 R24 2.63645 0.00029 -0.00047 0.00051 0.00004 2.63649 R25 2.05383 -0.00003 -0.00004 0.00006 0.00001 2.05384 R26 2.63651 0.00068 0.00063 0.00071 0.00134 2.63785 R27 2.05389 -0.00005 0.00000 -0.00020 -0.00020 2.05369 R28 2.05482 -0.00001 -0.00050 0.00048 -0.00002 2.05481 R29 2.64237 0.00053 -0.00197 0.00186 -0.00008 2.64229 R30 2.64805 0.00006 0.00045 -0.00027 0.00020 2.64826 R31 2.63743 0.00016 0.00051 -0.00034 0.00018 2.63761 R32 2.04869 0.00043 0.00051 0.00173 0.00224 2.05093 R33 2.63557 0.00096 -0.00087 0.00248 0.00159 2.63716 R34 2.05448 -0.00006 0.00000 -0.00020 -0.00020 2.05428 R35 2.63826 0.00044 0.00066 0.00050 0.00113 2.63939 R36 2.05402 -0.00009 -0.00003 -0.00034 -0.00037 2.05365 R37 2.63410 0.00078 -0.00103 0.00197 0.00093 2.63504 R38 2.05413 -0.00004 -0.00004 -0.00009 -0.00013 2.05399 R39 2.05415 0.00011 -0.00072 0.00108 0.00036 2.05451 A1 1.77285 -0.00002 0.00089 0.00001 0.00084 1.77369 A2 1.89538 -0.00020 -0.00188 -0.00625 -0.00816 1.88723 A3 2.01357 -0.00018 -0.00307 -0.00248 -0.00554 2.00803 A4 1.92262 0.00030 0.00419 0.00752 0.01174 1.93436 A5 1.93954 0.00008 -0.00305 0.00542 0.00238 1.94191 A6 1.91488 0.00004 0.00304 -0.00350 -0.00055 1.91434 A7 1.76990 0.00044 -0.00130 0.00250 0.00122 1.77111 A8 1.88821 -0.00004 0.00082 -0.00354 -0.00273 1.88548 A9 2.03195 -0.00132 -0.01029 -0.00788 -0.01813 2.01382 A10 1.92656 -0.00013 0.00262 -0.00214 0.00042 1.92698 A11 1.92914 0.00049 0.00271 0.01082 0.01348 1.94262 A12 1.91297 0.00055 0.00539 0.00021 0.00545 1.91842 A13 1.89292 -0.00004 0.00021 -0.00020 -0.00011 1.89281 A14 1.85542 -0.00011 0.00041 -0.00081 -0.00044 1.85498 A15 1.92965 0.00011 0.00054 -0.00088 -0.00032 1.92933 A16 1.88804 -0.00003 -0.00012 0.00059 0.00048 1.88852 A17 1.88619 0.00002 -0.00003 0.00086 0.00084 1.88703 A18 1.92803 0.00012 -0.00093 0.00056 -0.00034 1.92769 A19 1.97311 -0.00010 0.00014 -0.00037 -0.00024 1.97287 A20 1.89499 -0.00024 0.00176 0.00057 0.00222 1.89721 A21 1.92597 -0.00007 -0.00028 0.00036 0.00008 1.92605 A22 1.92572 -0.00007 0.00003 -0.00092 -0.00089 1.92483 A23 1.91982 0.00004 0.00063 -0.00008 0.00055 1.92037 A24 1.89793 0.00009 0.00004 0.00095 0.00100 1.89892 A25 1.89857 -0.00001 -0.00045 -0.00071 -0.00116 1.89741 A26 1.89523 0.00002 0.00001 0.00042 0.00043 1.89566 A27 1.92162 -0.00005 0.00010 -0.00074 -0.00064 1.92098 A28 1.92665 -0.00014 -0.00020 -0.00092 -0.00112 1.92554 A29 1.92447 0.00005 -0.00005 0.00061 0.00055 1.92502 A30 1.89644 0.00011 -0.00043 0.00082 0.00039 1.89684 A31 1.89504 -0.00002 0.00035 0.00025 0.00060 1.89564 A32 1.89897 0.00005 0.00023 0.00002 0.00025 1.89922 A33 2.10566 0.00094 -0.01034 0.01088 0.00053 2.10618 A34 2.10010 -0.00095 0.00892 -0.01054 -0.00164 2.09846 A35 2.07677 0.00001 0.00128 -0.00047 0.00079 2.07757 A36 2.10250 -0.00009 0.00008 -0.00084 -0.00077 2.10173 A37 2.08071 0.00005 -0.00378 -0.00014 -0.00393 2.07678 A38 2.09967 0.00004 0.00361 0.00100 0.00460 2.10427 A39 2.09833 -0.00011 -0.00093 0.00084 -0.00009 2.09824 A40 2.08959 0.00008 0.00092 -0.00029 0.00063 2.09022 A41 2.09525 0.00003 0.00000 -0.00054 -0.00054 2.09471 A42 2.08831 0.00009 0.00049 -0.00045 0.00003 2.08834 A43 2.09710 -0.00002 -0.00029 0.00053 0.00023 2.09733 A44 2.09773 -0.00007 -0.00022 -0.00004 -0.00026 2.09748 A45 2.09547 0.00001 0.00044 0.00007 0.00050 2.09597 A46 2.09764 -0.00004 -0.00042 0.00011 -0.00030 2.09734 A47 2.09001 0.00003 -0.00002 -0.00015 -0.00017 2.08984 A48 2.10492 0.00008 -0.00138 0.00092 -0.00046 2.10446 A49 2.08632 -0.00011 0.00083 -0.00039 0.00044 2.08676 A50 2.09193 0.00003 0.00055 -0.00052 0.00003 2.09196 A51 2.12432 -0.00133 0.00355 -0.00775 -0.00441 2.11991 A52 2.08013 0.00116 -0.00470 0.00770 0.00279 2.08292 A53 2.07862 0.00016 0.00108 -0.00026 0.00073 2.07935 A54 2.10003 0.00004 -0.00063 0.00060 -0.00001 2.10002 A55 2.07672 0.00016 -0.00081 0.00138 0.00049 2.07721 A56 2.10642 -0.00019 0.00143 -0.00204 -0.00070 2.10572 A57 2.10072 -0.00016 0.00007 -0.00106 -0.00098 2.09975 A58 2.08757 0.00004 -0.00008 0.00036 0.00027 2.08784 A59 2.09487 0.00012 0.00001 0.00070 0.00070 2.09557 A60 2.08660 0.00015 0.00023 0.00132 0.00153 2.08813 A61 2.09859 -0.00005 -0.00018 -0.00043 -0.00060 2.09799 A62 2.09796 -0.00010 -0.00007 -0.00086 -0.00093 2.09703 A63 2.09724 -0.00024 -0.00030 -0.00151 -0.00181 2.09543 A64 2.09746 0.00001 -0.00017 -0.00034 -0.00051 2.09695 A65 2.08846 0.00023 0.00046 0.00184 0.00230 2.09075 A66 2.10310 0.00006 -0.00047 0.00096 0.00054 2.10364 A67 2.09125 -0.00041 -0.00099 -0.00347 -0.00449 2.08676 A68 2.08883 0.00035 0.00146 0.00252 0.00396 2.09278 D1 -0.63549 -0.00004 0.00236 0.00247 0.00485 -0.63063 D2 1.39124 0.00000 0.00500 -0.00013 0.00484 1.39608 D3 -2.72964 -0.00026 0.00534 -0.00849 -0.00313 -2.73277 D4 1.39099 0.00021 0.00676 0.00849 0.01524 1.40623 D5 -2.86547 0.00025 0.00941 0.00589 0.01522 -2.85025 D6 -0.70316 -0.00001 0.00975 -0.00247 0.00726 -0.69590 D7 -2.73488 -0.00003 0.00707 -0.00287 0.00424 -2.73064 D8 -0.70815 0.00002 0.00972 -0.00547 0.00422 -0.70394 D9 1.45415 -0.00025 0.01006 -0.01383 -0.00375 1.45041 D10 0.52919 -0.00016 -0.00861 -0.00714 -0.01579 0.51340 D11 -1.47724 -0.00004 -0.00858 -0.00302 -0.01160 -1.48884 D12 2.67997 -0.00036 -0.01324 -0.00737 -0.02065 2.65932 D13 1.63428 -0.00028 -0.17771 -0.05493 -0.23264 1.40164 D14 -1.49113 0.00002 -0.16746 -0.03286 -0.20035 -1.69149 D15 -0.37142 -0.00018 -0.17470 -0.05714 -0.23180 -0.60322 D16 2.78635 0.00012 -0.16445 -0.03507 -0.19951 2.58683 D17 -2.50190 -0.00064 -0.18003 -0.06786 -0.24788 -2.74978 D18 0.65587 -0.00034 -0.16978 -0.04579 -0.21559 0.44028 D19 0.52403 0.00022 0.00410 0.00335 0.00742 0.53145 D20 -1.47432 0.00009 0.00280 0.00695 0.00974 -1.46458 D21 2.68959 -0.00083 -0.00744 0.00092 -0.00655 2.68303 D22 1.25803 0.00062 0.11064 0.07470 0.18531 1.44334 D23 -1.84425 0.00051 0.11528 0.07859 0.19383 -1.65042 D24 -0.74835 0.00055 0.11702 0.06874 0.18587 -0.56248 D25 2.43256 0.00044 0.12165 0.07263 0.19439 2.62694 D26 -2.87565 0.00003 0.10851 0.06421 0.17266 -2.70299 D27 0.30526 -0.00007 0.11314 0.06810 0.18118 0.48643 D28 -0.21750 -0.00004 -0.01039 -0.00634 -0.01671 -0.23420 D29 1.82558 -0.00003 -0.00991 -0.00623 -0.01612 1.80946 D30 -2.28842 -0.00011 -0.00946 -0.00687 -0.01631 -2.30473 D31 -0.22336 0.00025 0.01092 0.00886 0.01979 -0.20358 D32 -2.29524 0.00017 0.01008 0.00987 0.01996 -2.27527 D33 1.82107 0.00021 0.01053 0.00938 0.01993 1.84100 D34 1.12601 0.00001 0.00099 0.01300 0.01401 1.14001 D35 -3.05936 0.00004 0.00088 0.01383 0.01473 -3.04463 D36 -0.96883 0.00004 0.00132 0.01371 0.01505 -0.95378 D37 -3.13318 -0.00005 0.00176 0.01205 0.01379 -3.11939 D38 -1.03536 -0.00002 0.00166 0.01287 0.01451 -1.02085 D39 1.05517 -0.00002 0.00209 0.01276 0.01483 1.07000 D40 -0.99363 0.00005 0.00065 0.01314 0.01379 -0.97983 D41 1.10419 0.00008 0.00054 0.01397 0.01451 1.11871 D42 -3.08846 0.00008 0.00098 0.01385 0.01483 -3.07363 D43 1.06656 -0.00007 0.00066 -0.00366 -0.00302 1.06354 D44 -3.12284 -0.00005 0.00007 -0.00370 -0.00365 -3.12649 D45 -1.02408 -0.00004 0.00019 -0.00388 -0.00371 -1.02779 D46 -0.95762 0.00002 0.00075 -0.00334 -0.00257 -0.96019 D47 1.13616 0.00004 0.00016 -0.00338 -0.00320 1.13296 D48 -3.04826 0.00004 0.00028 -0.00355 -0.00326 -3.05152 D49 -3.07368 -0.00001 0.00136 -0.00460 -0.00324 -3.07692 D50 -0.97990 0.00000 0.00077 -0.00464 -0.00387 -0.98377 D51 1.11886 0.00001 0.00089 -0.00482 -0.00393 1.11493 D52 -3.09807 -0.00009 0.01007 -0.00172 0.00832 -3.08975 D53 0.07008 -0.00008 0.01441 -0.00250 0.01188 0.08196 D54 0.00472 -0.00001 0.00564 -0.00579 -0.00015 0.00458 D55 -3.11030 0.00000 0.00998 -0.00656 0.00340 -3.10690 D56 3.09123 0.00019 -0.01127 0.00344 -0.00787 3.08336 D57 -0.04684 0.00014 -0.01016 0.00043 -0.00977 -0.05661 D58 -0.01170 0.00006 -0.00649 0.00701 0.00051 -0.01118 D59 3.13342 0.00002 -0.00539 0.00399 -0.00139 3.13203 D60 0.00351 0.00000 -0.00052 0.00151 0.00099 0.00451 D61 -3.13251 -0.00004 0.00031 -0.00001 0.00031 -3.13220 D62 3.11825 -0.00002 -0.00500 0.00228 -0.00275 3.11550 D63 -0.01777 -0.00006 -0.00416 0.00075 -0.00343 -0.02120 D64 -0.00487 -0.00003 -0.00382 0.00164 -0.00218 -0.00705 D65 -3.13689 -0.00009 -0.00015 -0.00277 -0.00292 -3.13981 D66 3.13114 0.00001 -0.00466 0.00317 -0.00149 3.12964 D67 -0.00089 -0.00005 -0.00098 -0.00124 -0.00223 -0.00312 D68 -0.00206 0.00008 0.00297 -0.00043 0.00254 0.00048 D69 -3.13184 -0.00004 0.00319 -0.00309 0.00010 -3.13174 D70 3.12996 0.00014 -0.00070 0.00398 0.00328 3.13324 D71 0.00018 0.00002 -0.00048 0.00133 0.00084 0.00102 D72 0.01044 -0.00010 0.00222 -0.00393 -0.00172 0.00872 D73 -3.13469 -0.00005 0.00111 -0.00091 0.00019 -3.13450 D74 3.14026 0.00002 0.00200 -0.00129 0.00071 3.14097 D75 -0.00486 0.00007 0.00089 0.00174 0.00262 -0.00224 D76 -3.12005 0.00022 0.01256 0.01455 0.02709 -3.09296 D77 0.02766 0.00046 0.01771 0.02610 0.04380 0.07146 D78 0.00538 -0.00007 0.00232 -0.00742 -0.00511 0.00027 D79 -3.13009 0.00017 0.00747 0.00412 0.01159 -3.11850 D80 3.11480 -0.00026 -0.01382 -0.01486 -0.02871 3.08609 D81 -0.03104 -0.00017 -0.01460 -0.01218 -0.02683 -0.05787 D82 -0.01104 0.00005 -0.00384 0.00670 0.00287 -0.00818 D83 3.12630 0.00013 -0.00463 0.00937 0.00476 3.13106 D84 0.00241 0.00005 0.00083 0.00301 0.00384 0.00624 D85 -3.13331 0.00003 0.00163 0.00336 0.00499 -3.12833 D86 3.13778 -0.00020 -0.00441 -0.00872 -0.01314 3.12464 D87 0.00206 -0.00021 -0.00361 -0.00838 -0.01199 -0.00993 D88 -0.00461 0.00000 -0.00247 0.00222 -0.00025 -0.00486 D89 -3.13666 -0.00005 0.00028 -0.00088 -0.00060 -3.13726 D90 3.13109 0.00001 -0.00328 0.00187 -0.00141 3.12968 D91 -0.00096 -0.00004 -0.00053 -0.00123 -0.00176 -0.00272 D92 -0.00104 -0.00003 0.00095 -0.00293 -0.00199 -0.00302 D93 -3.13498 -0.00002 0.00342 -0.00252 0.00089 -3.13409 D94 3.13102 0.00003 -0.00180 0.00017 -0.00163 3.12938 D95 -0.00292 0.00003 0.00067 0.00058 0.00124 -0.00168 D96 0.00893 0.00000 0.00222 -0.00155 0.00066 0.00959 D97 -3.12842 -0.00008 0.00301 -0.00421 -0.00121 -3.12963 D98 -3.14027 -0.00001 -0.00024 -0.00197 -0.00221 3.14070 D99 0.00556 -0.00009 0.00055 -0.00463 -0.00409 0.00147 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.874312 0.001800 NO RMS Displacement 0.173088 0.001200 NO Predicted change in Energy=-4.368585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045587 -0.112973 -0.002113 2 6 0 0.152720 0.043427 1.531972 3 8 0 1.566150 -0.107874 1.652373 4 6 0 2.178323 0.378217 0.451091 5 8 0 1.121440 0.524082 -0.508461 6 6 0 2.800181 1.752609 0.685024 7 1 0 3.628371 1.679576 1.396865 8 1 0 3.179317 2.162851 -0.256440 9 1 0 2.050221 2.439474 1.088339 10 6 0 3.189552 -0.661992 -0.023404 11 1 0 2.682696 -1.607432 -0.238372 12 1 0 3.690234 -0.317835 -0.933617 13 1 0 3.944324 -0.838105 0.749728 14 1 0 -0.149386 1.064454 1.812318 15 6 0 -0.580583 -0.961728 2.384506 16 6 0 -0.039756 -2.233933 2.614628 17 6 0 -0.750076 -3.180096 3.352017 18 6 0 -2.012185 -2.869365 3.864471 19 6 0 -2.555137 -1.603633 3.641704 20 6 0 -1.839884 -0.654189 2.909937 21 1 0 -2.263749 0.333338 2.744192 22 1 0 -3.532197 -1.349907 4.044240 23 1 0 -2.564502 -3.607076 4.440631 24 1 0 -0.316624 -4.160656 3.531485 25 1 0 0.950967 -2.460854 2.234553 26 1 0 -0.039594 -1.187657 -0.240482 27 6 0 -1.298487 0.522698 -0.552477 28 6 0 -1.367050 1.894868 -0.812336 29 6 0 -2.556160 2.467504 -1.266499 30 6 0 -3.690114 1.677062 -1.458423 31 6 0 -3.628416 0.306035 -1.199065 32 6 0 -2.437916 -0.267792 -0.754330 33 1 0 -2.389544 -1.337088 -0.563879 34 1 0 -4.504684 -0.318503 -1.352412 35 1 0 -4.613973 2.123931 -1.815935 36 1 0 -2.593279 3.533396 -1.476811 37 1 0 -0.477509 2.501541 -0.676112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554736 0.000000 3 O 2.309772 1.426595 0.000000 4 C 2.322162 2.320227 1.433220 0.000000 5 O 1.422737 2.309288 2.294850 1.434928 0.000000 6 C 3.471448 3.263077 2.433104 1.526560 2.398302 7 H 4.320687 3.843876 2.740988 2.165794 3.354122 8 H 3.955258 4.104956 3.376695 2.165065 2.642714 9 H 3.478000 3.088423 2.653571 2.161313 2.661039 10 C 3.281463 3.484129 2.398064 1.526357 2.432927 11 H 3.119737 3.501462 2.658997 2.161609 2.655903 12 H 3.855649 4.327083 3.353083 2.165129 2.736473 13 H 4.124376 3.970550 2.646454 2.165037 3.377465 14 H 2.165472 1.101071 2.083987 2.782461 2.700559 15 C 2.588929 1.508272 2.423540 3.625618 3.670663 16 C 3.368358 2.528944 2.832842 4.052665 4.325356 17 C 4.599319 3.810342 4.206214 5.445409 5.668050 18 C 5.139617 4.314130 5.032264 6.305418 6.360630 19 C 4.668758 3.807396 4.814534 6.042630 5.938708 20 C 3.463011 2.521096 3.671647 4.822631 4.673671 21 H 3.558318 2.718979 4.006852 4.999232 4.698472 22 H 5.482647 4.672418 5.766872 6.964709 6.774604 23 H 6.188026 5.400905 6.089424 7.368404 7.426045 24 H 5.379918 4.678959 4.847777 6.026189 6.351060 25 H 3.392394 2.720707 2.500780 3.570359 4.057466 26 H 1.100818 2.166597 2.706888 2.801676 2.085632 27 C 1.508886 2.584692 3.669487 3.621634 2.420328 28 C 2.536563 3.351614 4.323127 4.057850 2.857268 29 C 3.815824 4.587551 5.669729 5.452574 4.228032 30 C 4.313658 5.136011 6.363283 6.306489 5.038139 31 C 3.800647 4.671671 5.940163 6.037088 4.804748 32 C 2.512576 3.469212 4.674435 4.814564 3.654659 33 H 2.703363 3.572327 4.697899 4.983758 3.974171 34 H 4.663593 5.490181 6.777030 6.957056 5.751128 35 H 5.400355 6.185332 7.429942 7.370359 6.096225 36 H 4.686307 5.364063 6.352282 6.036567 4.877788 37 H 2.734321 3.363799 4.050609 3.582252 2.548546 6 7 8 9 10 6 C 0.000000 7 H 1.094509 0.000000 8 H 1.094713 1.780062 0.000000 9 H 1.094023 1.778536 1.777585 0.000000 10 C 2.546326 2.773566 2.834457 3.486135 0.000000 11 H 3.486594 3.791138 3.802893 4.305535 1.094062 12 H 2.774695 3.069956 2.621719 3.792190 1.094356 13 H 2.832852 2.618651 3.256278 3.800632 1.094729 14 H 3.231764 3.849990 4.070197 2.693157 4.183180 15 C 4.656762 5.066282 5.556477 4.491030 4.483502 16 C 5.261286 5.500332 6.159316 5.342124 4.456304 17 C 6.636923 6.827139 7.550375 6.674239 5.766713 18 C 7.391237 7.654920 8.322066 7.238357 6.859018 19 C 6.977517 7.352178 7.890873 6.638953 6.879037 20 C 5.680943 6.134953 6.569173 5.293570 5.822351 21 H 5.647821 6.192311 6.479033 5.078188 6.195866 22 H 7.810823 8.213410 8.710898 7.366149 7.886753 23 H 8.462307 8.692806 9.399255 8.312298 7.855589 24 H 7.265227 7.363960 8.158230 7.425135 6.096816 25 H 4.855296 5.001338 5.705194 5.151250 3.653155 26 H 4.191186 4.935169 4.646239 4.391943 3.278845 27 C 4.454567 5.423304 4.777915 4.192869 4.671820 28 C 4.430365 5.466365 4.588059 3.948025 5.284181 29 C 5.745424 6.779583 5.831700 5.173470 6.659747 30 C 6.835496 7.855756 6.990697 6.326035 7.406771 31 C 6.853409 7.828564 7.119096 6.483108 6.985981 32 C 5.795810 6.724561 6.140784 5.555906 5.688413 33 H 6.167595 7.011425 6.584551 6.058362 5.645722 34 H 7.861406 8.814615 8.148751 7.518676 7.815722 35 H 7.833412 8.857525 7.947887 7.276390 8.477589 36 H 6.077347 7.099548 6.057274 5.416526 7.290734 37 H 3.627236 4.672377 3.696378 3.083271 4.886850 11 12 13 14 15 11 H 0.000000 12 H 1.778077 0.000000 13 H 1.777614 1.780139 0.000000 14 H 4.400568 4.918696 4.637596 0.000000 15 C 4.236203 5.446505 4.812750 2.149126 0.000000 16 C 3.992976 5.493114 4.615093 3.396333 1.401412 17 C 5.210382 6.802613 5.856126 4.554965 2.426100 18 C 6.361422 7.877152 7.021939 4.812097 2.806930 19 C 6.518427 7.848025 7.154897 4.031498 2.427231 20 C 5.592338 6.743015 6.177167 2.648827 1.398748 21 H 6.093406 7.028529 6.624978 2.423520 2.153977 22 H 7.551952 8.832200 8.186215 4.717417 3.408434 23 H 7.309223 8.878253 7.978395 5.879116 3.893771 24 H 5.452220 7.124558 6.077269 5.503206 3.408574 25 H 3.137287 4.704616 3.714594 3.717104 2.148374 26 H 2.754465 3.892126 4.119988 3.049270 2.689661 27 C 4.526140 5.073373 5.570870 2.684434 3.368201 28 C 5.384792 5.521493 6.174130 3.010167 4.358724 29 C 6.716231 6.847362 7.566275 4.152135 5.384457 30 C 7.272492 7.663197 8.335866 4.858991 5.603615 31 C 6.664414 7.349987 7.902736 4.663397 4.872216 32 C 5.318037 6.130977 6.581826 3.687808 3.712617 33 H 5.089859 6.175702 6.487868 4.053643 3.479397 34 H 7.386533 8.205613 8.722083 5.558481 5.456818 35 H 8.345846 8.700607 9.412796 5.849722 6.590389 36 H 7.469790 7.389830 8.173601 4.784000 6.258343 37 H 5.202132 5.038380 5.721788 2.892260 4.623012 16 17 18 19 20 16 C 0.000000 17 C 1.394102 0.000000 18 C 2.419991 1.397169 0.000000 19 C 2.789140 2.414001 1.395170 0.000000 20 C 2.413143 2.786274 2.418228 1.395892 0.000000 21 H 3.399090 3.873613 3.402296 2.154598 1.087356 22 H 3.875879 3.401318 2.156735 1.086765 2.152810 23 H 3.405019 2.158596 1.086846 2.156886 3.404062 24 H 2.151638 1.087008 2.157136 3.400214 3.873235 25 H 1.085119 2.158606 3.406432 3.873973 3.392496 26 H 3.040780 4.169010 4.854883 4.644605 3.667529 27 C 4.383374 5.408929 5.614702 4.867402 3.696820 28 C 5.527458 6.593766 6.707208 5.787014 4.536141 29 C 6.595373 7.515851 7.423269 6.376881 5.263139 30 C 6.723894 7.441515 7.198517 6.169476 5.285892 31 C 5.820152 6.414849 6.191507 5.313361 4.583096 32 C 4.578947 5.309652 5.318152 4.596012 3.732799 33 H 4.053238 4.628042 4.701122 4.217273 3.582718 34 H 6.272309 6.664642 6.319440 5.513029 5.038002 35 H 7.716497 8.352851 7.998082 6.922381 6.143890 36 H 7.518140 8.472659 8.358367 7.251876 6.111221 37 H 5.783192 6.970015 7.198524 6.309716 4.967337 21 22 23 24 25 21 H 0.000000 22 H 2.476369 0.000000 23 H 4.300608 2.487644 0.000000 24 H 4.960555 4.301527 2.487158 0.000000 25 H 4.289714 4.960638 4.305709 2.485588 0.000000 26 H 4.021016 5.530230 5.843079 4.810739 2.954325 27 C 3.440293 5.442969 6.602193 6.290994 4.661455 28 C 3.986394 6.229186 7.700581 7.526058 5.799056 29 C 4.552561 6.612808 8.334982 8.483436 6.988993 30 C 4.637035 6.282259 7.999248 8.388002 7.231878 31 C 4.172810 5.499422 6.946259 7.300506 6.357370 32 C 3.554061 5.039315 6.176930 6.166237 5.022695 33 H 3.708029 4.747691 5.498052 5.389020 4.500343 34 H 4.714749 5.579729 6.938182 7.493626 6.871689 35 H 5.433648 6.897785 8.728653 9.303663 8.270143 36 H 5.307149 7.430358 9.273796 9.458574 7.890940 37 H 4.426085 6.815166 8.237220 7.881283 5.927721 26 27 28 29 30 26 H 0.000000 27 C 2.146501 0.000000 28 C 3.404573 1.398241 0.000000 29 C 4.554780 2.423600 1.395764 0.000000 30 C 4.797531 2.805918 2.421053 1.395524 0.000000 31 C 4.003703 2.427671 2.790650 2.413759 1.396707 32 C 2.619569 1.401398 2.413963 2.785345 2.417893 33 H 2.376801 2.156233 3.398936 3.872513 3.402469 34 H 4.682825 3.409870 3.877557 3.400878 2.158019 35 H 5.862901 3.892649 3.406198 2.157433 1.086747 36 H 5.508008 3.405170 2.151729 1.087076 2.156238 37 H 3.740551 2.145952 1.085307 2.161135 3.407728 31 32 33 34 35 31 C 0.000000 32 C 1.394401 0.000000 33 H 2.153629 1.087201 0.000000 34 H 1.086927 2.152163 2.476513 0.000000 35 H 2.157915 3.403317 4.300509 2.488430 0.000000 36 H 3.400663 3.872357 4.959493 4.301869 2.486926 37 H 3.875814 3.393894 4.289935 4.962678 4.307217 36 37 36 H 0.000000 37 H 2.486429 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.533249 0.581529 0.564366 2 6 0 -0.545642 0.568639 -0.555023 3 8 0 -1.075145 1.889481 -0.454152 4 6 0 -0.033658 2.762064 0.001943 5 8 0 1.022951 1.914354 0.475210 6 6 0 0.509839 3.597582 -1.154303 7 1 0 -0.262584 4.276097 -1.529709 8 1 0 1.369145 4.189707 -0.823580 9 1 0 0.829836 2.943790 -1.971031 10 6 0 -0.588163 3.610641 1.143086 11 1 0 -0.902930 2.967597 1.970364 12 1 0 0.176722 4.302747 1.508535 13 1 0 -1.452834 4.188450 0.801161 14 1 0 -0.033613 0.432934 -1.520305 15 6 0 -1.628511 -0.469356 -0.397398 16 6 0 -2.733166 -0.230021 0.431101 17 6 0 -3.699657 -1.216521 0.621453 18 6 0 -3.572298 -2.456767 -0.009141 19 6 0 -2.476623 -2.700558 -0.837732 20 6 0 -1.513404 -1.709501 -1.034020 21 1 0 -0.664426 -1.901189 -1.685814 22 1 0 -2.373996 -3.659008 -1.339628 23 1 0 -4.327131 -3.224655 0.138537 24 1 0 -4.556681 -1.016291 1.259423 25 1 0 -2.838743 0.743462 0.898720 26 1 0 0.028805 0.413484 1.528264 27 6 0 1.645778 -0.422951 0.391055 28 6 0 2.720031 -0.180736 -0.470566 29 6 0 3.706371 -1.150550 -0.656987 30 6 0 3.625722 -2.374149 0.009188 31 6 0 2.554235 -2.622710 0.869957 32 6 0 1.573743 -1.650336 1.063553 33 1 0 0.746711 -1.842134 1.742697 34 1 0 2.486959 -3.570165 1.398364 35 1 0 4.396713 -3.126528 -0.134056 36 1 0 4.543123 -0.945470 -1.319952 37 1 0 2.785390 0.778704 -0.973650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4098591 0.3615775 0.2152828 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.9436827444 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.59D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998527 0.006436 0.003572 -0.053749 Ang= 6.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.099174242 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001178137 0.000555979 0.001623966 2 6 0.000143458 0.000932083 -0.000557611 3 8 -0.000671548 -0.000162752 0.000440673 4 6 -0.000389046 -0.000138539 -0.000162792 5 8 0.000969571 0.000497587 -0.000787696 6 6 0.000009486 -0.000043196 -0.000000653 7 1 -0.000036620 -0.000017424 0.000033783 8 1 -0.000047701 -0.000011704 0.000001555 9 1 0.000052691 0.000110405 -0.000029726 10 6 -0.000121175 -0.000104215 0.000128892 11 1 -0.000023157 0.000024543 0.000078651 12 1 0.000027224 0.000085878 -0.000025304 13 1 -0.000015921 0.000017723 -0.000001138 14 1 0.000019662 -0.000114619 0.000328525 15 6 0.001692494 -0.001749805 -0.000612832 16 6 0.000136803 0.000542708 0.000337719 17 6 -0.000303189 -0.000020781 0.000262169 18 6 0.000223408 -0.000275280 0.000017571 19 6 0.000016752 0.000213030 0.000134468 20 6 -0.000552544 0.000690869 -0.000105001 21 1 -0.000050609 -0.000060278 -0.000086267 22 1 -0.000033957 0.000029584 -0.000022142 23 1 -0.000022800 -0.000001338 -0.000033408 24 1 0.000042897 0.000013361 -0.000011577 25 1 -0.000140915 -0.000269714 -0.000283723 26 1 0.000547696 0.000014580 -0.000432338 27 6 -0.000865296 -0.003082465 0.000493012 28 6 -0.000099069 0.000791005 -0.000292449 29 6 0.001257938 0.000629510 0.000008189 30 6 -0.000336239 -0.000941749 0.000038630 31 6 -0.000700328 0.000567827 -0.000521469 32 6 0.000660863 0.000769053 -0.000138036 33 1 -0.000003180 0.000046456 0.000255151 34 1 0.000039232 0.000043892 -0.000016244 35 1 -0.000054334 0.000067621 0.000105913 36 1 -0.000112388 -0.000009297 0.000102062 37 1 -0.000082024 0.000359463 -0.000270524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082465 RMS 0.000550326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807240 RMS 0.000301776 Search for a local minimum. Step number 9 out of a maximum of 216 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= -3.30D-04 DEPred=-4.37D-04 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 7.17D-01 DXNew= 3.8127D+00 2.1518D+00 Trust test= 7.56D-01 RLast= 7.17D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00263 0.00266 0.00485 0.00988 Eigenvalues --- 0.01480 0.01839 0.01926 0.02635 0.02796 Eigenvalues --- 0.02825 0.02830 0.02834 0.02843 0.02848 Eigenvalues --- 0.02851 0.02856 0.02858 0.02862 0.02864 Eigenvalues --- 0.02866 0.02867 0.02869 0.02870 0.04653 Eigenvalues --- 0.04868 0.05009 0.05437 0.05578 0.05579 Eigenvalues --- 0.05614 0.05618 0.06187 0.07588 0.08700 Eigenvalues --- 0.09063 0.09235 0.14856 0.15624 0.15885 Eigenvalues --- 0.15918 0.15983 0.15991 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16019 0.16081 Eigenvalues --- 0.17503 0.19595 0.20311 0.21954 0.21991 Eigenvalues --- 0.22013 0.22037 0.23441 0.23566 0.25915 Eigenvalues --- 0.27406 0.28695 0.28765 0.28972 0.30371 Eigenvalues --- 0.31601 0.31807 0.32109 0.32155 0.32163 Eigenvalues --- 0.32193 0.32217 0.32233 0.32635 0.33175 Eigenvalues --- 0.33191 0.33227 0.33239 0.33249 0.33286 Eigenvalues --- 0.33319 0.33325 0.33787 0.34259 0.38677 Eigenvalues --- 0.39304 0.42594 0.42785 0.50334 0.50442 Eigenvalues --- 0.50482 0.50788 0.55942 0.56049 0.56434 Eigenvalues --- 0.56595 0.56772 0.56850 0.57056 0.61765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.29897620D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77603 0.17884 0.04513 Iteration 1 RMS(Cart)= 0.04856331 RMS(Int)= 0.00080913 Iteration 2 RMS(Cart)= 0.00136156 RMS(Int)= 0.00000987 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93802 -0.00033 -0.00118 -0.00017 -0.00135 2.93667 R2 2.68858 0.00090 -0.00019 0.00270 0.00251 2.69109 R3 2.08024 0.00008 0.00034 -0.00015 0.00019 2.08044 R4 2.85138 0.00001 0.00173 -0.00118 0.00055 2.85193 R5 2.69587 -0.00091 0.00089 -0.00127 -0.00038 2.69550 R6 2.08072 -0.00003 -0.00017 -0.00011 -0.00028 2.08044 R7 2.85022 -0.00013 0.00038 -0.00010 0.00028 2.85050 R8 2.70839 0.00008 -0.00029 0.00044 0.00015 2.70855 R9 2.71162 -0.00005 -0.00076 0.00046 -0.00030 2.71132 R10 2.88478 0.00003 -0.00010 0.00022 0.00012 2.88490 R11 2.88440 -0.00016 0.00006 -0.00044 -0.00038 2.88402 R12 2.06832 0.00000 0.00001 0.00002 0.00003 2.06835 R13 2.06871 -0.00002 0.00009 -0.00012 -0.00003 2.06868 R14 2.06740 0.00002 0.00000 -0.00002 -0.00002 2.06738 R15 2.06748 -0.00003 0.00008 -0.00019 -0.00011 2.06737 R16 2.06803 0.00006 0.00006 0.00017 0.00022 2.06826 R17 2.06874 -0.00001 0.00002 -0.00007 -0.00005 2.06869 R18 2.64828 -0.00021 -0.00068 0.00088 0.00020 2.64848 R19 2.64325 0.00056 0.00041 0.00118 0.00159 2.64484 R20 2.63447 0.00027 -0.00004 0.00082 0.00078 2.63525 R21 2.05058 0.00003 0.00022 -0.00005 0.00017 2.05075 R22 2.64027 -0.00009 -0.00035 0.00053 0.00018 2.64045 R23 2.05415 0.00000 0.00002 -0.00001 0.00001 2.05416 R24 2.63649 0.00024 0.00002 0.00068 0.00070 2.63719 R25 2.05384 -0.00001 0.00000 0.00000 0.00000 2.05384 R26 2.63785 -0.00002 -0.00034 0.00066 0.00032 2.63817 R27 2.05369 0.00003 0.00005 0.00006 0.00010 2.05379 R28 2.05481 -0.00002 0.00004 -0.00009 -0.00005 2.05475 R29 2.64229 0.00132 0.00015 0.00256 0.00270 2.64500 R30 2.64826 -0.00059 -0.00008 -0.00039 -0.00047 2.64779 R31 2.63761 -0.00058 -0.00007 -0.00046 -0.00054 2.63707 R32 2.05093 0.00010 -0.00054 0.00065 0.00012 2.05105 R33 2.63716 0.00064 -0.00030 0.00168 0.00139 2.63854 R34 2.05428 -0.00002 0.00005 -0.00007 -0.00002 2.05425 R35 2.63939 -0.00041 -0.00030 -0.00015 -0.00044 2.63895 R36 2.05365 0.00004 0.00008 0.00003 0.00011 2.05377 R37 2.63504 0.00074 -0.00014 0.00180 0.00166 2.63670 R38 2.05399 -0.00005 0.00003 -0.00011 -0.00008 2.05392 R39 2.05451 0.00000 -0.00003 -0.00009 -0.00012 2.05439 A1 1.77369 -0.00001 -0.00025 0.00176 0.00152 1.77521 A2 1.88723 -0.00011 0.00195 0.00038 0.00233 1.88955 A3 2.00803 0.00063 0.00145 0.00353 0.00498 2.01301 A4 1.93436 -0.00022 -0.00291 -0.00339 -0.00630 1.92805 A5 1.94191 -0.00036 -0.00033 -0.00358 -0.00392 1.93800 A6 1.91434 0.00005 -0.00008 0.00114 0.00105 1.91538 A7 1.77111 0.00029 -0.00019 0.00246 0.00226 1.77338 A8 1.88548 0.00013 0.00056 0.00264 0.00319 1.88867 A9 2.01382 0.00008 0.00475 -0.00186 0.00289 2.01671 A10 1.92698 -0.00001 -0.00027 -0.00017 -0.00043 1.92655 A11 1.94262 -0.00049 -0.00320 -0.00393 -0.00712 1.93550 A12 1.91842 0.00003 -0.00158 0.00104 -0.00052 1.91790 A13 1.89281 0.00004 0.00001 0.00085 0.00087 1.89369 A14 1.85498 0.00021 0.00007 0.00128 0.00136 1.85634 A15 1.92933 0.00007 0.00003 0.00027 0.00030 1.92963 A16 1.88852 -0.00025 -0.00010 -0.00186 -0.00196 1.88656 A17 1.88703 -0.00012 -0.00019 -0.00040 -0.00059 1.88644 A18 1.92769 0.00001 0.00014 0.00044 0.00057 1.92826 A19 1.97287 0.00009 0.00005 0.00035 0.00040 1.97327 A20 1.89721 -0.00047 -0.00062 -0.00006 -0.00066 1.89655 A21 1.92605 -0.00005 0.00000 -0.00012 -0.00011 1.92594 A22 1.92483 -0.00006 0.00020 -0.00078 -0.00058 1.92425 A23 1.92037 0.00018 -0.00017 0.00051 0.00035 1.92072 A24 1.89892 0.00005 -0.00023 0.00057 0.00035 1.89927 A25 1.89741 -0.00005 0.00029 0.00004 0.00033 1.89774 A26 1.89566 -0.00007 -0.00010 -0.00022 -0.00032 1.89534 A27 1.92098 -0.00005 0.00014 -0.00067 -0.00053 1.92045 A28 1.92554 -0.00006 0.00026 -0.00033 -0.00007 1.92547 A29 1.92502 -0.00001 -0.00012 -0.00044 -0.00056 1.92446 A30 1.89684 0.00009 -0.00006 0.00108 0.00102 1.89785 A31 1.89564 0.00002 -0.00016 0.00013 -0.00003 1.89561 A32 1.89922 0.00003 -0.00007 0.00027 0.00020 1.89943 A33 2.10618 0.00119 0.00057 0.00535 0.00590 2.11209 A34 2.09846 -0.00131 -0.00023 -0.00516 -0.00542 2.09305 A35 2.07757 0.00012 -0.00026 0.00021 -0.00006 2.07751 A36 2.10173 -0.00015 0.00017 -0.00056 -0.00039 2.10134 A37 2.07678 0.00022 0.00113 0.00109 0.00222 2.07900 A38 2.10427 -0.00007 -0.00127 -0.00045 -0.00173 2.10255 A39 2.09824 0.00013 0.00008 0.00042 0.00050 2.09874 A40 2.09022 -0.00011 -0.00020 -0.00041 -0.00062 2.08961 A41 2.09471 -0.00002 0.00012 0.00000 0.00012 2.09483 A42 2.08834 0.00002 -0.00004 0.00010 0.00006 2.08841 A43 2.09733 0.00000 -0.00003 0.00004 0.00001 2.09734 A44 2.09748 -0.00002 0.00007 -0.00014 -0.00006 2.09741 A45 2.09597 -0.00003 -0.00014 -0.00018 -0.00032 2.09565 A46 2.09734 0.00005 0.00010 0.00016 0.00026 2.09759 A47 2.08984 -0.00002 0.00004 0.00004 0.00008 2.08992 A48 2.10446 -0.00010 0.00020 0.00002 0.00022 2.10468 A49 2.08676 0.00006 -0.00015 -0.00025 -0.00040 2.08636 A50 2.09196 0.00004 -0.00004 0.00023 0.00018 2.09215 A51 2.11991 -0.00150 0.00075 -0.00662 -0.00584 2.11407 A52 2.08292 0.00181 -0.00031 0.00748 0.00720 2.09012 A53 2.07935 -0.00030 -0.00024 -0.00071 -0.00094 2.07842 A54 2.10002 0.00023 0.00004 0.00080 0.00085 2.10087 A55 2.07721 0.00031 -0.00006 0.00153 0.00149 2.07871 A56 2.10572 -0.00054 0.00006 -0.00240 -0.00232 2.10340 A57 2.09975 -0.00019 0.00021 -0.00083 -0.00062 2.09913 A58 2.08784 0.00018 -0.00005 0.00077 0.00072 2.08856 A59 2.09557 0.00001 -0.00016 0.00007 -0.00009 2.09549 A60 2.08813 0.00013 -0.00036 0.00070 0.00034 2.08847 A61 2.09799 -0.00010 0.00015 -0.00048 -0.00033 2.09766 A62 2.09703 -0.00003 0.00021 -0.00021 0.00000 2.09703 A63 2.09543 0.00000 0.00043 -0.00037 0.00006 2.09549 A64 2.09695 -0.00002 0.00013 -0.00014 -0.00002 2.09694 A65 2.09075 0.00002 -0.00054 0.00053 -0.00002 2.09074 A66 2.10364 0.00013 -0.00009 0.00041 0.00031 2.10395 A67 2.08676 -0.00013 0.00107 -0.00142 -0.00035 2.08642 A68 2.09278 0.00001 -0.00098 0.00102 0.00004 2.09282 D1 -0.63063 -0.00001 -0.00124 0.00794 0.00669 -0.62394 D2 1.39608 0.00017 -0.00142 0.00991 0.00850 1.40458 D3 -2.73277 0.00036 0.00034 0.01204 0.01238 -2.72038 D4 1.40623 -0.00031 -0.00386 0.00511 0.00124 1.40747 D5 -2.85025 -0.00013 -0.00404 0.00707 0.00305 -2.84720 D6 -0.69590 0.00006 -0.00228 0.00920 0.00693 -0.68897 D7 -2.73064 0.00012 -0.00142 0.00933 0.00790 -2.72274 D8 -0.70394 0.00029 -0.00159 0.01130 0.00971 -0.69423 D9 1.45041 0.00048 0.00017 0.01343 0.01359 1.46400 D10 0.51340 -0.00020 0.00411 -0.00780 -0.00368 0.50972 D11 -1.48884 0.00002 0.00317 -0.00777 -0.00458 -1.49342 D12 2.65932 0.00036 0.00551 -0.00435 0.00115 2.66047 D13 1.40164 0.00020 0.06397 0.01261 0.07657 1.47820 D14 -1.69149 0.00005 0.05605 0.00892 0.06497 -1.62652 D15 -0.60322 0.00005 0.06358 0.01057 0.07415 -0.52908 D16 2.58683 -0.00009 0.05566 0.00688 0.06255 2.64938 D17 -2.74978 0.00054 0.06753 0.01651 0.08405 -2.66573 D18 0.44028 0.00040 0.05962 0.01283 0.07245 0.51273 D19 0.53145 0.00005 -0.00193 -0.00578 -0.00771 0.52374 D20 -1.46458 -0.00024 -0.00237 -0.00994 -0.01231 -1.47688 D21 2.68303 0.00007 0.00196 -0.00845 -0.00649 2.67654 D22 1.44334 0.00003 -0.04889 0.04211 -0.00677 1.43657 D23 -1.65042 -0.00011 -0.05111 0.03224 -0.01887 -1.66929 D24 -0.56248 -0.00005 -0.04944 0.04292 -0.00653 -0.56901 D25 2.62694 -0.00019 -0.05166 0.03305 -0.01862 2.60832 D26 -2.70299 0.00028 -0.04591 0.04508 -0.00082 -2.70381 D27 0.48643 0.00014 -0.04813 0.03520 -0.01292 0.47352 D28 -0.23420 0.00002 0.00444 0.00166 0.00609 -0.22811 D29 1.80946 0.00003 0.00427 0.00206 0.00633 1.81579 D30 -2.30473 0.00003 0.00429 0.00142 0.00570 -2.29903 D31 -0.20358 0.00010 -0.00516 0.00419 -0.00097 -0.20455 D32 -2.27527 -0.00003 -0.00514 0.00340 -0.00175 -2.27702 D33 1.84100 -0.00007 -0.00517 0.00294 -0.00222 1.83877 D34 1.14001 -0.00015 -0.00320 -0.00134 -0.00455 1.13547 D35 -3.04463 -0.00015 -0.00336 -0.00120 -0.00456 -3.04919 D36 -0.95378 -0.00017 -0.00346 -0.00164 -0.00510 -0.95888 D37 -3.11939 0.00007 -0.00321 0.00011 -0.00309 -3.12248 D38 -1.02085 0.00007 -0.00336 0.00025 -0.00311 -1.02396 D39 1.07000 0.00005 -0.00346 -0.00019 -0.00365 1.06636 D40 -0.97983 0.00006 -0.00313 0.00062 -0.00252 -0.98235 D41 1.11871 0.00006 -0.00329 0.00076 -0.00253 1.11618 D42 -3.07363 0.00004 -0.00339 0.00032 -0.00307 -3.07670 D43 1.06354 0.00002 0.00063 -0.00207 -0.00144 1.06211 D44 -3.12649 0.00006 0.00081 -0.00137 -0.00056 -3.12705 D45 -1.02779 0.00004 0.00082 -0.00153 -0.00071 -1.02850 D46 -0.96019 -0.00009 0.00053 -0.00278 -0.00226 -0.96245 D47 1.13296 -0.00005 0.00071 -0.00208 -0.00138 1.13158 D48 -3.05152 -0.00007 0.00071 -0.00224 -0.00153 -3.05305 D49 -3.07692 -0.00001 0.00064 -0.00283 -0.00219 -3.07912 D50 -0.98377 0.00003 0.00082 -0.00213 -0.00131 -0.98509 D51 1.11493 0.00001 0.00082 -0.00229 -0.00147 1.11346 D52 -3.08975 -0.00016 -0.00254 -0.00955 -0.01212 -3.10187 D53 0.08196 -0.00028 -0.00362 -0.01274 -0.01639 0.06557 D54 0.00458 -0.00006 -0.00034 0.00006 -0.00028 0.00429 D55 -3.10690 -0.00018 -0.00143 -0.00313 -0.00455 -3.11144 D56 3.08336 0.00024 0.00252 0.01098 0.01346 3.09682 D57 -0.05661 0.00020 0.00287 0.00975 0.01259 -0.04402 D58 -0.01118 0.00007 0.00032 0.00112 0.00144 -0.00974 D59 3.13203 0.00003 0.00067 -0.00011 0.00057 3.13260 D60 0.00451 0.00001 -0.00019 -0.00066 -0.00086 0.00365 D61 -3.13220 -0.00002 -0.00009 -0.00155 -0.00164 -3.13384 D62 3.11550 0.00014 0.00095 0.00260 0.00353 3.11904 D63 -0.02120 0.00010 0.00105 0.00171 0.00275 -0.01845 D64 -0.00705 0.00002 0.00074 0.00009 0.00084 -0.00621 D65 -3.13981 -0.00003 0.00066 -0.00136 -0.00069 -3.14050 D66 3.12964 0.00005 0.00065 0.00098 0.00163 3.13127 D67 -0.00312 0.00001 0.00057 -0.00047 0.00010 -0.00303 D68 0.00048 -0.00001 -0.00077 0.00108 0.00032 0.00079 D69 -3.13174 -0.00004 -0.00024 -0.00096 -0.00119 -3.13293 D70 3.13324 0.00004 -0.00069 0.00253 0.00184 3.13509 D71 0.00102 0.00001 -0.00016 0.00050 0.00034 0.00136 D72 0.00872 -0.00004 0.00024 -0.00170 -0.00147 0.00725 D73 -3.13450 0.00000 -0.00012 -0.00047 -0.00060 -3.13510 D74 3.14097 -0.00001 -0.00029 0.00033 0.00003 3.14101 D75 -0.00224 0.00003 -0.00064 0.00156 0.00091 -0.00134 D76 -3.09296 -0.00014 -0.00691 -0.00236 -0.00922 -3.10217 D77 0.07146 -0.00007 -0.01099 0.00090 -0.01006 0.06140 D78 0.00027 0.00007 0.00099 0.00154 0.00253 0.00279 D79 -3.11850 0.00013 -0.00309 0.00480 0.00169 -3.11681 D80 3.08609 0.00008 0.00735 0.00251 0.00992 3.09600 D81 -0.05787 0.00018 0.00698 0.00571 0.01273 -0.04513 D82 -0.00818 -0.00002 -0.00039 -0.00091 -0.00130 -0.00948 D83 3.13106 0.00007 -0.00076 0.00228 0.00151 3.13257 D84 0.00624 -0.00004 -0.00091 -0.00059 -0.00150 0.00475 D85 -3.12833 -0.00009 -0.00123 -0.00223 -0.00346 -3.13178 D86 3.12464 -0.00009 0.00324 -0.00385 -0.00059 3.12404 D87 -0.00993 -0.00014 0.00293 -0.00549 -0.00256 -0.01249 D88 -0.00486 -0.00004 0.00022 -0.00101 -0.00080 -0.00566 D89 -3.13726 -0.00007 0.00012 -0.00225 -0.00214 -3.13940 D90 3.12968 0.00001 0.00053 0.00064 0.00118 3.13086 D91 -0.00272 -0.00002 0.00043 -0.00060 -0.00016 -0.00289 D92 -0.00302 0.00008 0.00038 0.00165 0.00202 -0.00100 D93 -3.13409 -0.00001 -0.00043 -0.00039 -0.00081 -3.13490 D94 3.12938 0.00011 0.00049 0.00288 0.00336 3.13275 D95 -0.00168 0.00003 -0.00032 0.00085 0.00053 -0.00115 D96 0.00959 -0.00005 -0.00030 -0.00068 -0.00097 0.00863 D97 -3.12963 -0.00014 0.00007 -0.00388 -0.00379 -3.13342 D98 3.14070 0.00004 0.00051 0.00134 0.00186 -3.14063 D99 0.00147 -0.00006 0.00088 -0.00186 -0.00097 0.00050 Item Value Threshold Converged? Maximum Force 0.001807 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.281336 0.001800 NO RMS Displacement 0.048684 0.001200 NO Predicted change in Energy=-9.536045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056372 -0.107990 0.001072 2 6 0 0.137073 0.036331 1.536236 3 8 0 1.551049 -0.103424 1.661713 4 6 0 2.164804 0.388715 0.463608 5 8 0 1.111253 0.535708 -0.499195 6 6 0 2.782705 1.763906 0.703646 7 1 0 3.606509 1.691108 1.420606 8 1 0 3.166848 2.175795 -0.235046 9 1 0 2.029098 2.449202 1.102781 10 6 0 3.179659 -0.648314 -0.009457 11 1 0 2.675215 -1.594497 -0.226523 12 1 0 3.682362 -0.301431 -0.917661 13 1 0 3.932249 -0.823508 0.765973 14 1 0 -0.175428 1.050685 1.828574 15 6 0 -0.581682 -0.985614 2.381429 16 6 0 -0.032887 -2.256524 2.600208 17 6 0 -0.730137 -3.207635 3.344456 18 6 0 -1.986005 -2.903149 3.875902 19 6 0 -2.537089 -1.638561 3.664585 20 6 0 -1.835817 -0.684580 2.924907 21 1 0 -2.265587 0.301710 2.767385 22 1 0 -3.509749 -1.389871 4.080834 23 1 0 -2.527837 -3.645061 4.456605 24 1 0 -0.291016 -4.187528 3.513519 25 1 0 0.951721 -2.481994 2.203481 26 1 0 -0.042166 -1.179994 -0.249189 27 6 0 -1.306499 0.528832 -0.555036 28 6 0 -1.338641 1.887259 -0.890777 29 6 0 -2.516529 2.470490 -1.359591 30 6 0 -3.676493 1.704809 -1.492814 31 6 0 -3.651268 0.348626 -1.160741 32 6 0 -2.471416 -0.236225 -0.699541 33 1 0 -2.452599 -1.293923 -0.448978 34 1 0 -4.548006 -0.256204 -1.267335 35 1 0 -4.592553 2.159961 -1.859994 36 1 0 -2.526176 3.524438 -1.625687 37 1 0 -0.430488 2.474824 -0.801051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554020 0.000000 3 O 2.311180 1.426395 0.000000 4 C 2.322559 2.320861 1.433301 0.000000 5 O 1.424065 2.311143 2.295961 1.434771 0.000000 6 C 3.472458 3.267581 2.433473 1.526621 2.397717 7 H 4.320709 3.845600 2.739233 2.165776 3.353638 8 H 3.957344 4.110265 3.376884 2.164686 2.642939 9 H 3.478818 3.096705 2.656471 2.161611 2.658989 10 C 3.280847 3.480694 2.396265 1.526155 2.433116 11 H 3.118184 3.494150 2.655651 2.161002 2.656709 12 H 3.854818 4.324901 3.351847 2.164992 2.736151 13 H 4.123850 3.966862 2.644048 2.164434 3.377298 14 H 2.167133 1.100923 2.083394 2.788911 2.709106 15 C 2.590806 1.508421 2.417600 3.620773 3.671300 16 C 3.372278 2.533398 2.832925 4.048727 4.325727 17 C 4.608686 3.813796 4.203755 5.441848 5.672477 18 C 5.152737 4.315326 5.025120 6.301534 6.368690 19 C 4.681660 3.806085 4.804270 6.038535 5.947681 20 C 3.470979 2.518019 3.661183 4.818187 4.679615 21 H 3.563843 2.712735 3.994165 4.994329 4.704078 22 H 5.496680 4.669941 5.754890 6.960477 6.785144 23 H 6.202483 5.402125 6.082098 7.364527 7.435171 24 H 5.388411 4.683364 4.847916 6.022874 6.354305 25 H 3.391571 2.729621 2.512031 3.569271 4.054187 26 H 1.100920 2.167790 2.710882 2.799936 2.082429 27 C 1.509177 2.588412 3.671417 3.620389 2.418407 28 C 2.533896 3.390289 4.339163 4.044023 2.825245 29 C 3.814752 4.620881 5.683177 5.438080 4.200531 30 C 4.315462 5.148033 6.367726 6.299241 5.027583 31 C 3.805468 4.660766 5.935882 6.038776 4.811886 32 C 2.517884 3.446332 4.666196 4.820581 3.670359 33 H 2.711251 3.523784 4.679904 4.998449 4.006384 34 H 4.669646 5.467682 6.767653 6.962320 5.765793 35 H 5.402231 6.197866 7.434324 7.361950 6.084683 36 H 4.684101 5.409024 6.371197 6.016910 4.840700 37 H 2.730254 3.425095 4.079100 3.561847 2.495646 6 7 8 9 10 6 C 0.000000 7 H 1.094524 0.000000 8 H 1.094698 1.780283 0.000000 9 H 1.094011 1.778747 1.777360 0.000000 10 C 2.546546 2.774919 2.833134 3.486469 0.000000 11 H 3.486494 3.791509 3.802220 4.305347 1.094003 12 H 2.775543 3.073021 2.620757 3.792288 1.094474 13 H 2.831969 2.618768 3.253259 3.800796 1.094704 14 H 3.244179 3.857412 4.085977 2.709716 4.185877 15 C 4.657672 5.062505 5.558050 4.499897 4.469652 16 C 5.261973 5.497314 6.158118 5.351441 4.440399 17 C 6.635523 6.819486 7.548553 6.681190 5.751988 18 C 7.388179 7.642767 8.321505 7.242852 6.845756 19 C 6.974536 7.339342 7.892486 6.642493 6.867342 20 C 5.679773 6.125825 6.572192 5.298896 5.810921 21 H 5.646440 6.182698 6.483683 5.082022 6.185799 22 H 7.806835 8.198193 8.713079 7.367910 7.875821 23 H 8.458338 8.678836 9.398053 8.315878 7.842303 24 H 7.263795 7.357265 8.154781 7.432414 6.081363 25 H 4.861036 5.007552 5.705103 5.166137 3.636369 26 H 4.189789 4.933991 4.643198 4.391926 3.274188 27 C 4.453232 5.421411 4.777626 4.190750 4.670005 28 C 4.420735 5.462186 4.562090 3.953697 5.255558 29 C 5.730452 6.769676 5.801053 5.169763 6.632974 30 C 6.822695 7.844126 6.973889 6.312290 7.398943 31 C 6.846529 7.819267 7.119141 6.465486 6.998636 32 C 5.794415 6.719435 6.150091 5.542067 5.707949 33 H 6.171488 7.008462 6.607790 6.041899 5.686151 34 H 7.855248 8.804156 8.154704 7.496330 7.839184 35 H 7.818154 8.843459 7.927737 7.260025 8.468658 36 H 6.058835 7.088781 6.013588 5.417674 7.251249 37 H 3.618580 4.674111 3.653848 3.110433 4.838778 11 12 13 14 15 11 H 0.000000 12 H 1.778774 0.000000 13 H 1.777529 1.780345 0.000000 14 H 4.398474 4.924690 4.638398 0.000000 15 C 4.216578 5.434535 4.797036 2.148767 0.000000 16 C 3.970202 5.477304 4.597854 3.399024 1.401517 17 C 5.191390 6.788359 5.836993 4.553997 2.426281 18 C 6.345820 7.866229 7.001593 4.806510 2.807581 19 C 6.504674 7.840056 7.135728 4.022490 2.428260 20 C 5.577532 6.735164 6.160429 2.640072 1.399587 21 H 6.080346 7.022923 6.609459 2.410621 2.154461 22 H 7.539826 8.825877 8.166542 4.706026 3.409542 23 H 7.294399 8.867309 7.957050 5.872853 3.894424 24 H 5.432334 7.108083 6.058186 5.503751 3.408573 25 H 3.108537 4.685379 3.701426 3.727042 2.149917 26 H 2.748906 3.884693 4.117476 3.051358 2.692399 27 C 4.524433 5.070461 5.569414 2.689470 3.382564 28 C 5.354895 5.477369 6.154297 3.073727 4.419697 29 C 6.690453 6.804785 7.546866 4.202498 5.448258 30 C 7.268638 7.649089 8.329914 4.870005 5.641453 31 C 6.683777 7.366397 7.911755 4.637926 4.873349 32 C 5.343825 6.157988 6.595420 3.649530 3.691214 33 H 5.141430 6.232371 6.516416 3.983709 3.406845 34 H 7.419517 8.237917 8.739045 5.514712 5.438497 35 H 8.341740 8.684508 9.405798 5.860633 6.631093 36 H 7.430721 7.326972 8.144687 4.855656 6.338660 37 H 5.151198 4.963540 5.689291 3.001359 4.703793 16 17 18 19 20 16 C 0.000000 17 C 1.394517 0.000000 18 C 2.420782 1.397265 0.000000 19 C 2.790305 2.414446 1.395539 0.000000 20 C 2.413916 2.786460 2.418469 1.396061 0.000000 21 H 3.399626 3.873774 3.402660 2.154840 1.087329 22 H 3.877100 3.401876 2.157267 1.086820 2.153056 23 H 3.405734 2.158690 1.086845 2.157179 3.404326 24 H 2.151638 1.087014 2.157299 3.400720 3.873438 25 H 1.085211 2.158015 3.406552 3.875307 3.394337 26 H 3.045991 4.183171 4.874848 4.663964 3.679335 27 C 4.397256 5.431337 5.645656 4.900730 3.723245 28 C 5.573411 6.653227 6.788838 5.883793 4.628281 29 C 6.647792 7.586855 7.521159 6.490537 5.364211 30 C 6.761719 7.497487 7.274210 6.251010 5.349161 31 C 5.833028 6.440249 6.222131 5.336111 4.588671 32 C 4.573442 5.311803 5.318157 4.584372 3.706971 33 H 4.009880 4.584683 4.638093 4.128840 3.483507 34 H 6.272596 6.675005 6.326377 5.502593 5.011423 35 H 7.758175 8.415204 8.082677 7.012466 6.211786 36 H 7.582492 8.558557 8.477802 7.392135 6.237013 37 H 5.840573 7.040267 7.294937 6.426478 5.083261 21 22 23 24 25 21 H 0.000000 22 H 2.476799 0.000000 23 H 4.301074 2.488220 0.000000 24 H 4.960737 4.302206 2.487378 0.000000 25 H 4.291628 4.962046 4.305418 2.483836 0.000000 26 H 4.029736 5.551331 5.865119 4.823397 2.949340 27 C 3.465533 5.479692 6.635480 6.310975 4.666267 28 C 4.093330 6.337997 7.785580 7.576173 5.823278 29 C 4.668887 6.744412 8.439682 8.545719 7.017930 30 C 4.701982 6.377334 8.083075 8.440643 7.253432 31 C 4.165632 5.524175 6.983281 7.329167 6.365368 32 C 3.514445 5.026035 6.181359 6.173883 5.018854 33 H 3.595276 4.652523 5.440428 5.361602 4.476209 34 H 4.669011 5.564718 6.951901 7.512246 6.873696 35 H 5.502772 7.004799 8.823874 9.363145 8.294489 36 H 5.454628 7.594882 9.401915 9.533195 7.926886 37 H 4.563305 6.946259 8.336355 7.938633 5.958839 26 27 28 29 30 26 H 0.000000 27 C 2.147596 0.000000 28 C 3.391243 1.399671 0.000000 29 C 4.547691 2.425183 1.395479 0.000000 30 C 4.803855 2.806995 2.421009 1.396257 0.000000 31 C 4.024081 2.428435 2.790791 2.414432 1.396474 32 C 2.644764 1.401152 2.414319 2.786396 2.418492 33 H 2.421380 2.155743 3.399413 3.873514 3.402926 34 H 4.710903 3.410428 3.877660 3.401510 2.157764 35 H 5.869925 3.893796 3.406125 2.157941 1.086808 36 H 5.495155 3.406987 2.151902 1.087063 2.156834 37 H 3.716590 2.148209 1.085369 2.159526 3.407053 31 32 33 34 35 31 C 0.000000 32 C 1.395280 0.000000 33 H 2.154387 1.087135 0.000000 34 H 1.086885 2.152908 2.477358 0.000000 35 H 2.157755 3.404053 4.301126 2.488188 0.000000 36 H 3.401145 3.873413 4.960510 4.302263 2.487290 37 H 3.876019 3.394919 4.291426 4.962851 4.306191 36 37 36 H 0.000000 37 H 2.484678 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.551579 0.554314 0.560561 2 6 0 -0.532656 0.569460 -0.552624 3 8 0 -1.021121 1.906358 -0.459312 4 6 0 0.045064 2.749409 -0.004485 5 8 0 1.078711 1.874028 0.468639 6 6 0 0.611024 3.569232 -1.161269 7 1 0 -0.143816 4.266003 -1.539038 8 1 0 1.484115 4.140208 -0.829515 9 1 0 0.916686 2.906569 -1.976321 10 6 0 -0.487005 3.612778 1.135975 11 1 0 -0.820854 2.978142 1.962187 12 1 0 0.296378 4.283622 1.502240 13 1 0 -1.334933 4.214010 0.792588 14 1 0 -0.033801 0.410202 -1.521031 15 6 0 -1.653293 -0.425873 -0.382862 16 6 0 -2.744728 -0.149073 0.451646 17 6 0 -3.750249 -1.097514 0.636214 18 6 0 -3.676388 -2.335876 -0.006713 19 6 0 -2.594004 -2.617021 -0.841537 20 6 0 -1.590901 -1.664734 -1.031071 21 1 0 -0.752112 -1.884919 -1.686994 22 1 0 -2.532025 -3.574400 -1.352184 23 1 0 -4.461301 -3.073720 0.137261 24 1 0 -4.595512 -0.868556 1.280192 25 1 0 -2.808909 0.821616 0.932610 26 1 0 0.049533 0.406874 1.529187 27 6 0 1.639824 -0.477008 0.388180 28 6 0 2.761492 -0.219101 -0.408327 29 6 0 3.735380 -1.201033 -0.594645 30 6 0 3.596865 -2.452994 0.007800 31 6 0 2.480839 -2.716762 0.804703 32 6 0 1.511118 -1.732218 0.997367 33 1 0 0.647129 -1.937672 1.624404 34 1 0 2.368188 -3.686484 1.282477 35 1 0 4.357175 -3.216038 -0.136570 36 1 0 4.606465 -0.985298 -1.208140 37 1 0 2.873116 0.760821 -0.861448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4142265 0.3569124 0.2138169 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.0535259737 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.58D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.001412 0.000256 0.014147 Ang= -1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.099263442 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000460247 -0.000092670 0.000398590 2 6 0.000707992 0.000083287 -0.000141444 3 8 -0.000453152 0.000240222 -0.000330325 4 6 -0.000174839 -0.000010829 -0.000061234 5 8 0.000632334 -0.000005757 0.000102857 6 6 0.000016398 -0.000103879 0.000003710 7 1 -0.000020010 0.000024804 0.000001784 8 1 0.000012904 0.000013034 0.000003837 9 1 0.000019427 0.000043427 0.000010962 10 6 0.000025808 0.000076959 -0.000088497 11 1 0.000025482 -0.000018621 -0.000009418 12 1 0.000008350 -0.000032121 0.000012809 13 1 0.000009058 -0.000009373 -0.000022957 14 1 -0.000114629 -0.000086108 0.000072153 15 6 0.000295516 -0.000789393 0.000334578 16 6 -0.000097066 0.000491682 -0.000039383 17 6 -0.000367358 0.000163563 0.000047264 18 6 0.000221492 -0.000035938 -0.000110874 19 6 0.000070671 0.000065427 -0.000184620 20 6 -0.000263283 -0.000001399 0.000053702 21 1 -0.000030201 -0.000043319 -0.000024180 22 1 0.000007126 -0.000005177 0.000001138 23 1 0.000020485 0.000020246 0.000021829 24 1 0.000027219 0.000032467 0.000013624 25 1 -0.000067999 0.000003316 -0.000068415 26 1 0.000087386 -0.000067928 0.000033203 27 6 -0.000552727 -0.000674260 -0.000001831 28 6 -0.000193141 0.000499633 -0.000011485 29 6 0.000426120 -0.000098914 0.000122474 30 6 -0.000091581 -0.000409631 0.000017298 31 6 -0.000044948 0.000442682 -0.000037397 32 6 0.000522552 0.000486786 -0.000019028 33 1 -0.000032341 -0.000069205 0.000006847 34 1 0.000072162 -0.000026754 -0.000039796 35 1 -0.000021862 0.000009502 0.000012565 36 1 -0.000052616 -0.000025147 0.000032982 37 1 -0.000170484 -0.000090615 -0.000113324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789393 RMS 0.000221336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645368 RMS 0.000111026 Search for a local minimum. Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -8.92D-05 DEPred=-9.54D-05 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 3.8127D+00 5.6678D-01 Trust test= 9.35D-01 RLast= 1.89D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00263 0.00266 0.00463 0.00973 Eigenvalues --- 0.01480 0.01854 0.01953 0.02637 0.02716 Eigenvalues --- 0.02818 0.02828 0.02834 0.02845 0.02847 Eigenvalues --- 0.02849 0.02856 0.02858 0.02863 0.02864 Eigenvalues --- 0.02865 0.02867 0.02870 0.02879 0.04642 Eigenvalues --- 0.04885 0.05000 0.05350 0.05581 0.05582 Eigenvalues --- 0.05616 0.05620 0.06172 0.07621 0.08712 Eigenvalues --- 0.09077 0.09270 0.14885 0.15638 0.15838 Eigenvalues --- 0.15936 0.15964 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.16020 0.16109 Eigenvalues --- 0.17550 0.19780 0.20331 0.21948 0.22004 Eigenvalues --- 0.22026 0.22038 0.23156 0.23474 0.24686 Eigenvalues --- 0.27584 0.28699 0.28780 0.29015 0.30408 Eigenvalues --- 0.31594 0.31782 0.32103 0.32155 0.32162 Eigenvalues --- 0.32186 0.32216 0.32232 0.32575 0.33176 Eigenvalues --- 0.33190 0.33227 0.33239 0.33249 0.33289 Eigenvalues --- 0.33321 0.33371 0.33794 0.34207 0.38854 Eigenvalues --- 0.38861 0.42285 0.42778 0.50278 0.50446 Eigenvalues --- 0.50498 0.50836 0.54809 0.56055 0.56422 Eigenvalues --- 0.56656 0.56738 0.56783 0.56975 0.62825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.36154508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10286 0.05638 -0.15874 -0.00049 Iteration 1 RMS(Cart)= 0.03105530 RMS(Int)= 0.00030521 Iteration 2 RMS(Cart)= 0.00050697 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93667 -0.00023 0.00039 -0.00049 -0.00010 2.93657 R2 2.69109 0.00043 0.00058 0.00111 0.00169 2.69278 R3 2.08044 0.00006 -0.00023 0.00031 0.00008 2.08051 R4 2.85193 0.00015 -0.00105 0.00122 0.00017 2.85211 R5 2.69550 -0.00033 -0.00056 -0.00126 -0.00181 2.69368 R6 2.08044 -0.00003 0.00010 -0.00016 -0.00006 2.08038 R7 2.85050 0.00018 -0.00012 0.00094 0.00082 2.85132 R8 2.70855 -0.00006 0.00024 -0.00030 -0.00006 2.70848 R9 2.71132 -0.00035 0.00047 -0.00110 -0.00063 2.71069 R10 2.88490 -0.00001 0.00008 -0.00004 0.00004 2.88493 R11 2.88402 0.00007 -0.00007 0.00014 0.00008 2.88409 R12 2.06835 -0.00002 0.00000 -0.00002 -0.00002 2.06833 R13 2.06868 0.00001 -0.00007 0.00009 0.00002 2.06870 R14 2.06738 0.00002 -0.00001 0.00011 0.00010 2.06748 R15 2.06737 0.00001 -0.00007 0.00008 0.00002 2.06738 R16 2.06826 -0.00002 -0.00002 0.00001 -0.00001 2.06825 R17 2.06869 -0.00001 -0.00001 0.00002 0.00001 2.06870 R18 2.64848 -0.00065 0.00050 -0.00162 -0.00112 2.64736 R19 2.64484 0.00016 -0.00006 0.00065 0.00059 2.64543 R20 2.63525 -0.00002 0.00015 -0.00003 0.00012 2.63537 R21 2.05075 -0.00004 -0.00017 -0.00014 -0.00030 2.05045 R22 2.64045 -0.00028 0.00025 -0.00072 -0.00047 2.63998 R23 2.05416 -0.00002 -0.00002 0.00001 -0.00001 2.05415 R24 2.63719 -0.00009 0.00008 -0.00013 -0.00005 2.63713 R25 2.05384 -0.00001 0.00000 0.00001 0.00001 2.05385 R26 2.63817 -0.00025 0.00025 -0.00058 -0.00033 2.63784 R27 2.05379 -0.00001 -0.00002 0.00005 0.00003 2.05382 R28 2.05475 -0.00002 -0.00001 -0.00004 -0.00004 2.05471 R29 2.64500 0.00030 0.00026 0.00095 0.00121 2.64621 R30 2.64779 -0.00061 -0.00001 -0.00134 -0.00136 2.64643 R31 2.63707 -0.00034 -0.00003 -0.00081 -0.00083 2.63624 R32 2.05105 -0.00020 0.00037 -0.00077 -0.00040 2.05065 R33 2.63854 0.00005 0.00040 0.00012 0.00051 2.63906 R34 2.05425 -0.00003 -0.00004 -0.00005 -0.00009 2.05416 R35 2.63895 -0.00042 0.00014 -0.00104 -0.00090 2.63805 R36 2.05377 0.00002 -0.00005 0.00015 0.00011 2.05387 R37 2.63670 0.00002 0.00032 0.00009 0.00041 2.63710 R38 2.05392 -0.00004 -0.00003 -0.00010 -0.00013 2.05379 R39 2.05439 0.00007 0.00004 0.00021 0.00026 2.05464 A1 1.77521 -0.00004 0.00029 -0.00013 0.00015 1.77536 A2 1.88955 0.00001 -0.00106 0.00062 -0.00044 1.88912 A3 2.01301 -0.00008 -0.00037 0.00065 0.00028 2.01329 A4 1.92805 -0.00005 0.00122 -0.00257 -0.00134 1.92671 A5 1.93800 0.00009 -0.00003 0.00008 0.00006 1.93806 A6 1.91538 0.00005 0.00002 0.00107 0.00109 1.91647 A7 1.77338 -0.00006 0.00043 0.00024 0.00066 1.77404 A8 1.88867 0.00006 -0.00011 0.00066 0.00055 1.88922 A9 2.01671 -0.00015 -0.00260 0.00011 -0.00248 2.01423 A10 1.92655 0.00003 0.00002 0.00055 0.00057 1.92712 A11 1.93550 0.00021 0.00142 0.00085 0.00227 1.93777 A12 1.91790 -0.00009 0.00082 -0.00215 -0.00134 1.91656 A13 1.89369 0.00022 0.00007 0.00104 0.00110 1.89479 A14 1.85634 -0.00008 0.00007 -0.00027 -0.00021 1.85613 A15 1.92963 0.00000 -0.00002 0.00003 0.00001 1.92964 A16 1.88656 0.00011 -0.00013 0.00074 0.00062 1.88717 A17 1.88644 0.00008 0.00007 0.00028 0.00036 1.88680 A18 1.92826 -0.00001 0.00000 -0.00046 -0.00045 1.92781 A19 1.97327 -0.00010 0.00000 -0.00033 -0.00033 1.97294 A20 1.89655 -0.00003 0.00029 0.00010 0.00037 1.89692 A21 1.92594 0.00002 0.00000 0.00019 0.00019 1.92612 A22 1.92425 0.00001 -0.00020 -0.00002 -0.00022 1.92403 A23 1.92072 0.00006 0.00012 0.00053 0.00065 1.92137 A24 1.89927 -0.00002 0.00019 -0.00021 -0.00002 1.89925 A25 1.89774 -0.00004 -0.00015 -0.00027 -0.00042 1.89731 A26 1.89534 -0.00003 0.00004 -0.00023 -0.00019 1.89515 A27 1.92045 0.00004 -0.00016 0.00022 0.00006 1.92051 A28 1.92547 0.00003 -0.00018 0.00033 0.00014 1.92561 A29 1.92446 0.00002 0.00003 0.00005 0.00008 1.92454 A30 1.89785 -0.00003 0.00017 -0.00022 -0.00005 1.89781 A31 1.89561 -0.00003 0.00009 -0.00009 0.00000 1.89561 A32 1.89943 -0.00003 0.00006 -0.00031 -0.00025 1.89918 A33 2.11209 0.00016 0.00068 0.00108 0.00176 2.11385 A34 2.09305 -0.00025 -0.00081 -0.00161 -0.00242 2.09063 A35 2.07751 0.00010 0.00012 0.00042 0.00054 2.07804 A36 2.10134 -0.00008 -0.00016 -0.00055 -0.00071 2.10063 A37 2.07900 0.00001 -0.00040 0.00020 -0.00020 2.07880 A38 2.10255 0.00007 0.00056 0.00038 0.00094 2.10349 A39 2.09874 0.00010 0.00004 0.00062 0.00065 2.09940 A40 2.08961 -0.00007 0.00004 -0.00054 -0.00051 2.08910 A41 2.09483 -0.00003 -0.00007 -0.00008 -0.00015 2.09468 A42 2.08841 -0.00002 0.00001 -0.00015 -0.00014 2.08826 A43 2.09734 0.00001 0.00004 0.00008 0.00012 2.09746 A44 2.09741 0.00001 -0.00005 0.00008 0.00003 2.09744 A45 2.09565 -0.00006 0.00005 -0.00021 -0.00017 2.09548 A46 2.09759 0.00003 -0.00002 0.00014 0.00012 2.09772 A47 2.08992 0.00004 -0.00002 0.00006 0.00004 2.08996 A48 2.10468 -0.00004 -0.00005 -0.00011 -0.00016 2.10452 A49 2.08636 0.00004 0.00003 0.00031 0.00034 2.08669 A50 2.09215 0.00000 0.00002 -0.00020 -0.00017 2.09197 A51 2.11407 0.00002 -0.00130 -0.00012 -0.00143 2.11264 A52 2.09012 0.00009 0.00118 0.00095 0.00212 2.09224 A53 2.07842 -0.00010 0.00002 -0.00075 -0.00073 2.07769 A54 2.10087 0.00001 0.00009 0.00032 0.00040 2.10127 A55 2.07871 0.00004 0.00023 0.00041 0.00063 2.07934 A56 2.10340 -0.00005 -0.00035 -0.00072 -0.00108 2.10231 A57 2.09913 0.00000 -0.00022 0.00007 -0.00015 2.09898 A58 2.08856 0.00004 0.00012 0.00042 0.00053 2.08909 A59 2.09549 -0.00005 0.00010 -0.00049 -0.00039 2.09510 A60 2.08847 -0.00007 0.00028 -0.00040 -0.00012 2.08836 A61 2.09766 0.00004 -0.00013 0.00017 0.00004 2.09769 A62 2.09703 0.00003 -0.00015 0.00023 0.00008 2.09711 A63 2.09549 0.00007 -0.00028 0.00032 0.00003 2.09552 A64 2.09694 0.00001 -0.00008 0.00021 0.00013 2.09706 A65 2.09074 -0.00008 0.00036 -0.00053 -0.00016 2.09057 A66 2.10395 0.00009 0.00012 0.00044 0.00056 2.10451 A67 2.08642 -0.00001 -0.00075 0.00028 -0.00048 2.08594 A68 2.09282 -0.00008 0.00063 -0.00072 -0.00009 2.09273 D1 -0.62394 0.00007 0.00146 0.00142 0.00288 -0.62106 D2 1.40458 0.00010 0.00165 0.00240 0.00405 1.40862 D3 -2.72038 -0.00008 0.00078 0.00016 0.00095 -2.71944 D4 1.40747 -0.00001 0.00256 -0.00129 0.00127 1.40874 D5 -2.84720 0.00003 0.00274 -0.00031 0.00244 -2.84476 D6 -0.68897 -0.00015 0.00188 -0.00254 -0.00067 -0.68964 D7 -2.72274 0.00002 0.00149 0.00107 0.00256 -2.72018 D8 -0.69423 0.00005 0.00168 0.00205 0.00372 -0.69050 D9 1.46400 -0.00013 0.00081 -0.00019 0.00062 1.46462 D10 0.50972 0.00000 -0.00290 -0.00008 -0.00298 0.50673 D11 -1.49342 0.00002 -0.00233 0.00030 -0.00203 -1.49545 D12 2.66047 -0.00007 -0.00318 0.00065 -0.00253 2.65795 D13 1.47820 -0.00007 -0.02930 -0.00229 -0.03159 1.44661 D14 -1.62652 -0.00005 -0.02534 -0.00495 -0.03030 -1.65682 D15 -0.52908 -0.00004 -0.02941 -0.00260 -0.03201 -0.56109 D16 2.64938 -0.00002 -0.02546 -0.00526 -0.03072 2.61866 D17 -2.66573 -0.00007 -0.03096 -0.00014 -0.03110 -2.69683 D18 0.51273 -0.00005 -0.02700 -0.00280 -0.02981 0.48293 D19 0.52374 0.00003 0.00039 -0.00181 -0.00142 0.52232 D20 -1.47688 -0.00003 0.00029 -0.00289 -0.00260 -1.47948 D21 2.67654 -0.00008 -0.00172 -0.00111 -0.00283 2.67371 D22 1.43657 0.00006 0.02889 0.01001 0.03890 1.47547 D23 -1.66929 0.00013 0.02901 0.01380 0.04280 -1.62649 D24 -0.56901 0.00008 0.02901 0.00904 0.03805 -0.53096 D25 2.60832 0.00015 0.02913 0.01282 0.04196 2.65028 D26 -2.70381 -0.00004 0.02749 0.00924 0.03673 -2.66708 D27 0.47352 0.00003 0.02760 0.01303 0.04063 0.51415 D28 -0.22811 0.00002 -0.00204 0.00197 -0.00008 -0.22818 D29 1.81579 0.00006 -0.00192 0.00216 0.00023 1.81602 D30 -2.29903 0.00002 -0.00202 0.00227 0.00025 -2.29879 D31 -0.20455 0.00000 0.00306 -0.00117 0.00189 -0.20266 D32 -2.27702 0.00000 0.00301 -0.00120 0.00181 -2.27522 D33 1.83877 0.00008 0.00295 -0.00069 0.00227 1.84104 D34 1.13547 0.00004 0.00176 -0.00297 -0.00120 1.13427 D35 -3.04919 0.00004 0.00188 -0.00312 -0.00125 -3.05044 D36 -0.95888 0.00004 0.00187 -0.00308 -0.00121 -0.96009 D37 -3.12248 -0.00001 0.00188 -0.00312 -0.00124 -3.12372 D38 -1.02396 -0.00002 0.00199 -0.00327 -0.00128 -1.02524 D39 1.06636 -0.00001 0.00199 -0.00323 -0.00125 1.06511 D40 -0.98235 -0.00004 0.00194 -0.00371 -0.00177 -0.98412 D41 1.11618 -0.00004 0.00205 -0.00387 -0.00182 1.11436 D42 -3.07670 -0.00004 0.00205 -0.00383 -0.00178 -3.07848 D43 1.06211 -0.00002 -0.00063 -0.00072 -0.00135 1.06076 D44 -3.12705 -0.00002 -0.00064 -0.00064 -0.00128 -3.12833 D45 -1.02850 -0.00002 -0.00066 -0.00078 -0.00144 -1.02994 D46 -0.96245 0.00002 -0.00064 -0.00057 -0.00121 -0.96366 D47 1.13158 0.00002 -0.00065 -0.00049 -0.00114 1.13044 D48 -3.05305 0.00002 -0.00068 -0.00063 -0.00130 -3.05436 D49 -3.07912 -0.00001 -0.00074 -0.00037 -0.00111 -3.08023 D50 -0.98509 -0.00001 -0.00075 -0.00029 -0.00105 -0.98613 D51 1.11346 -0.00001 -0.00078 -0.00043 -0.00121 1.11225 D52 -3.10187 0.00004 0.00009 0.00138 0.00147 -3.10040 D53 0.06557 0.00001 0.00022 -0.00020 0.00002 0.06560 D54 0.00429 -0.00004 -0.00005 -0.00241 -0.00246 0.00183 D55 -3.11144 -0.00006 0.00008 -0.00399 -0.00391 -3.11536 D56 3.09682 -0.00005 0.00012 -0.00225 -0.00212 3.09470 D57 -0.04402 -0.00001 -0.00027 -0.00102 -0.00128 -0.04530 D58 -0.00974 0.00002 0.00023 0.00145 0.00168 -0.00806 D59 3.13260 0.00005 -0.00017 0.00268 0.00251 3.13512 D60 0.00365 0.00002 0.00007 0.00109 0.00116 0.00481 D61 -3.13384 0.00003 -0.00012 0.00139 0.00127 -3.13257 D62 3.11904 0.00004 -0.00008 0.00269 0.00261 3.12165 D63 -0.01845 0.00005 -0.00027 0.00299 0.00273 -0.01573 D64 -0.00621 0.00002 -0.00026 0.00122 0.00096 -0.00525 D65 -3.14050 0.00001 -0.00054 0.00087 0.00033 -3.14018 D66 3.13127 0.00001 -0.00007 0.00092 0.00085 3.13211 D67 -0.00303 0.00001 -0.00035 0.00056 0.00022 -0.00281 D68 0.00079 -0.00004 0.00044 -0.00218 -0.00175 -0.00095 D69 -3.13293 -0.00002 -0.00010 -0.00087 -0.00098 -3.13391 D70 3.13509 -0.00003 0.00071 -0.00183 -0.00111 3.13397 D71 0.00136 -0.00001 0.00017 -0.00052 -0.00035 0.00101 D72 0.00725 0.00002 -0.00042 0.00084 0.00042 0.00767 D73 -3.13510 -0.00001 -0.00003 -0.00039 -0.00042 -3.13552 D74 3.14101 0.00000 0.00012 -0.00047 -0.00035 3.14066 D75 -0.00134 -0.00003 0.00051 -0.00170 -0.00118 -0.00252 D76 -3.10217 0.00002 0.00338 -0.00131 0.00205 -3.10013 D77 0.06140 0.00005 0.00595 -0.00135 0.00459 0.06599 D78 0.00279 0.00001 -0.00055 0.00138 0.00082 0.00362 D79 -3.11681 0.00003 0.00203 0.00133 0.00337 -3.11345 D80 3.09600 -0.00001 -0.00356 0.00202 -0.00156 3.09444 D81 -0.04513 -0.00002 -0.00297 0.00183 -0.00116 -0.04629 D82 -0.00948 0.00000 0.00032 -0.00060 -0.00028 -0.00975 D83 3.13257 0.00000 0.00091 -0.00079 0.00012 3.13269 D84 0.00475 -0.00002 0.00046 -0.00115 -0.00070 0.00405 D85 -3.13178 -0.00002 0.00044 -0.00133 -0.00089 -3.13267 D86 3.12404 -0.00004 -0.00216 -0.00109 -0.00325 3.12079 D87 -0.01249 -0.00004 -0.00217 -0.00127 -0.00344 -0.01593 D88 -0.00566 0.00001 -0.00012 0.00013 0.00001 -0.00565 D89 -3.13940 0.00000 -0.00032 0.00004 -0.00027 -3.13967 D90 3.13086 0.00001 -0.00011 0.00031 0.00020 3.13106 D91 -0.00289 0.00000 -0.00030 0.00022 -0.00008 -0.00297 D92 -0.00100 0.00000 -0.00011 0.00065 0.00054 -0.00046 D93 -3.13490 0.00002 0.00006 0.00107 0.00113 -3.13377 D94 3.13275 0.00001 0.00008 0.00074 0.00082 3.13357 D95 -0.00115 0.00003 0.00025 0.00116 0.00141 0.00026 D96 0.00863 -0.00001 0.00001 -0.00041 -0.00040 0.00822 D97 -3.13342 0.00000 -0.00058 -0.00021 -0.00081 -3.13423 D98 -3.14063 -0.00003 -0.00016 -0.00082 -0.00098 3.14157 D99 0.00050 -0.00002 -0.00075 -0.00063 -0.00139 -0.00088 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.135856 0.001800 NO RMS Displacement 0.031072 0.001200 NO Predicted change in Energy=-1.514028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058863 -0.111648 0.002111 2 6 0 0.142388 0.035451 1.535953 3 8 0 1.555776 -0.105616 1.655529 4 6 0 2.166228 0.381231 0.453620 5 8 0 1.109680 0.526453 -0.505666 6 6 0 2.787634 1.756051 0.686769 7 1 0 3.613064 1.684507 1.401966 8 1 0 3.170314 2.163241 -0.254580 9 1 0 2.036910 2.445055 1.085095 10 6 0 3.177635 -0.658862 -0.020230 11 1 0 2.671108 -1.605305 -0.231268 12 1 0 3.676579 -0.316195 -0.932094 13 1 0 3.933775 -0.831954 0.752219 14 1 0 -0.168386 1.050215 1.828586 15 6 0 -0.577117 -0.984235 2.384007 16 6 0 -0.012539 -2.240420 2.640597 17 6 0 -0.712660 -3.188927 3.385591 18 6 0 -1.986859 -2.897159 3.878483 19 6 0 -2.554859 -1.647524 3.627016 20 6 0 -1.850986 -0.695505 2.887610 21 1 0 -2.294317 0.279125 2.698440 22 1 0 -3.542620 -1.408619 4.012321 23 1 0 -2.530342 -3.637235 4.460000 24 1 0 -0.260897 -4.157211 3.585411 25 1 0 0.984776 -2.456179 2.271615 26 1 0 -0.048479 -1.184360 -0.245466 27 6 0 -1.309172 0.528525 -0.549975 28 6 0 -1.347310 1.895069 -0.853261 29 6 0 -2.524774 2.482690 -1.316308 30 6 0 -3.679200 1.713484 -1.477282 31 6 0 -3.647955 0.350143 -1.178735 32 6 0 -2.467932 -0.238757 -0.722499 33 1 0 -2.444669 -1.302194 -0.497297 34 1 0 -4.539655 -0.257590 -1.307981 35 1 0 -4.595418 2.172161 -1.839818 36 1 0 -2.539384 3.542795 -1.556239 37 1 0 -0.443371 2.485675 -0.745336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553966 0.000000 3 O 2.311036 1.425435 0.000000 4 C 2.323321 2.320978 1.433268 0.000000 5 O 1.424958 2.311914 2.295490 1.434438 0.000000 6 C 3.472694 3.267860 2.433470 1.526641 2.397779 7 H 4.320742 3.844858 2.738844 2.165923 3.353666 8 H 3.958358 4.111184 3.376827 2.164554 2.643545 9 H 3.478772 3.098174 2.657595 2.162141 2.659194 10 C 3.282508 3.480877 2.396805 1.526195 2.432499 11 H 3.120612 3.494220 2.655755 2.161088 2.656641 12 H 3.855918 4.324976 3.352304 2.165125 2.735117 13 H 4.125853 3.967524 2.645451 2.164533 3.376841 14 H 2.167472 1.100891 2.082938 2.790788 2.712290 15 C 2.589097 1.508855 2.419067 3.621717 3.671195 16 C 3.390490 2.534527 2.826192 4.050056 4.337503 17 C 4.620069 3.814300 4.200681 5.443389 5.680392 18 C 5.148058 4.315245 5.028370 6.302830 6.366352 19 C 4.661421 3.805271 4.812646 6.039450 5.935831 20 C 3.446549 2.516905 3.670425 4.818888 4.666160 21 H 3.524223 2.710771 4.007356 4.994607 4.681310 22 H 5.468133 4.668728 5.765928 6.961240 6.767615 23 H 6.197640 5.402051 6.085536 7.365930 7.432624 24 H 5.408090 4.684158 4.841505 6.024659 6.368053 25 H 3.425880 2.731124 2.496147 3.570971 4.077374 26 H 1.100961 2.167446 2.711292 2.800843 2.082287 27 C 1.509269 2.588676 3.670737 3.620401 2.419259 28 C 2.533509 3.374273 4.327201 4.042844 2.833855 29 C 3.814385 4.608484 5.672921 5.436384 4.206336 30 C 4.315848 5.147806 6.366208 6.298596 5.028564 31 C 3.806471 4.672821 5.943028 6.039062 4.808243 32 C 2.518894 3.462595 4.675785 4.821108 3.664952 33 H 2.712725 3.551938 4.697874 4.999854 3.997177 34 H 4.670667 5.485923 6.779363 6.962772 5.759637 35 H 5.402667 6.197432 7.432557 7.361192 6.085759 36 H 4.683630 5.390270 6.355839 6.014798 4.849505 37 H 2.729947 3.398674 4.059006 3.560363 2.511566 6 7 8 9 10 6 C 0.000000 7 H 1.094514 0.000000 8 H 1.094708 1.780270 0.000000 9 H 1.094064 1.778511 1.777287 0.000000 10 C 2.546322 2.775540 2.831827 3.486732 0.000000 11 H 3.486415 3.791781 3.801538 4.305861 1.094011 12 H 2.775814 3.074846 2.619720 3.792369 1.094469 13 H 2.831200 2.618703 3.250802 3.801012 1.094709 14 H 3.246538 3.857939 4.089661 2.713244 4.187472 15 C 4.659543 5.064011 5.559855 4.503370 4.470390 16 C 5.256443 5.484911 6.156690 5.345419 4.445058 17 C 6.632384 6.811535 7.548115 6.677887 5.756322 18 C 7.391562 7.647479 8.323839 7.247965 6.847038 19 C 6.983668 7.355036 7.897235 6.655443 6.865955 20 C 5.689519 6.142266 6.577176 5.312996 5.808950 21 H 5.661656 6.209113 6.490948 5.104279 6.181686 22 H 7.819626 8.221021 8.719410 7.385839 7.873082 23 H 8.462014 8.684120 9.400546 8.321300 7.843734 24 H 7.256883 7.341708 8.152721 7.424381 6.087906 25 H 4.848187 4.980910 5.700638 5.151399 3.645755 26 H 4.190300 4.934706 4.644044 4.392254 3.276383 27 C 4.451986 5.419850 4.777588 4.188414 4.671398 28 C 4.414609 5.453044 4.565004 3.938611 5.262283 29 C 5.723810 6.760116 5.802012 5.155300 6.638270 30 C 6.819448 7.840154 6.972311 6.306734 7.400487 31 C 6.846421 7.820674 7.115489 6.467710 6.996349 32 C 5.795366 6.722411 6.146411 5.546517 5.704568 33 H 6.175101 7.015961 6.602741 6.052305 5.679064 34 H 7.856395 8.808086 8.149460 7.502154 7.834276 35 H 7.814489 8.838899 7.925885 7.253783 8.470297 36 H 6.049847 7.075084 6.016488 5.396679 7.259308 37 H 3.608693 4.659124 3.661082 3.082843 4.850317 11 12 13 14 15 11 H 0.000000 12 H 1.778745 0.000000 13 H 1.777539 1.780188 0.000000 14 H 4.399717 4.926681 4.639919 0.000000 15 C 4.216202 5.434771 4.799382 2.148148 0.000000 16 C 3.981575 5.484191 4.595992 3.392923 1.400924 17 C 5.199943 6.794145 5.837750 4.548717 2.425327 18 C 6.344729 7.866229 7.006604 4.805277 2.807153 19 C 6.496065 7.835097 7.143667 4.025842 2.428268 20 C 5.568165 6.729635 6.167817 2.645792 1.399901 21 H 6.065452 7.013328 6.619018 2.422975 2.154929 22 H 7.527094 8.818019 8.176630 4.711689 3.409650 23 H 7.293271 8.867347 7.962540 5.871572 3.894001 24 H 5.447560 7.117933 6.056367 5.496570 3.407513 25 H 3.135622 4.699903 3.693679 3.717641 2.149130 26 H 2.752007 3.886029 4.120425 3.051131 2.689542 27 C 4.527409 5.071221 5.570916 2.689072 3.381213 28 C 5.365368 5.489568 6.156628 3.048925 4.400396 29 C 6.699717 6.814555 7.548412 4.182692 5.431875 30 C 7.272779 7.650118 8.331105 4.867700 5.640049 31 C 6.682217 7.358915 7.912557 4.652041 4.889145 32 C 5.340271 6.148572 6.596099 3.668433 3.712317 33 H 5.131649 6.215378 6.516668 4.015598 3.448298 34 H 7.414226 8.225036 8.739183 5.536822 5.464476 35 H 8.346201 8.685724 9.406938 5.857863 6.629500 36 H 7.443635 7.342993 8.146729 4.826140 6.314272 37 H 5.167239 4.985914 5.692867 2.959938 4.674500 16 17 18 19 20 16 C 0.000000 17 C 1.394579 0.000000 18 C 2.421075 1.397016 0.000000 19 C 2.790688 2.414106 1.395510 0.000000 20 C 2.414055 2.785844 2.418175 1.395886 0.000000 21 H 3.399700 3.873139 3.402326 2.154557 1.087305 22 H 3.877498 3.401612 2.157327 1.086834 2.152935 23 H 3.405973 2.158542 1.086852 2.157177 3.404072 24 H 2.151382 1.087010 2.156981 3.400371 3.872818 25 H 1.085052 2.158506 3.406920 3.875571 3.394255 26 H 3.073420 4.200476 4.868054 4.636009 3.647489 27 C 4.419057 5.446463 5.639665 4.871774 3.689011 28 C 5.575923 6.649636 6.764900 5.837895 4.578087 29 C 6.654036 7.586756 7.497866 6.441741 5.312989 30 C 6.784886 7.515419 7.266792 6.214047 5.310167 31 C 5.874909 6.478738 6.235356 5.317967 4.567016 32 C 4.620175 5.353586 5.335501 4.572796 3.690817 33 H 4.079448 4.651498 4.679845 4.140211 3.489717 34 H 6.325952 6.728169 6.354802 5.497775 5.002369 35 H 7.781244 8.433385 8.074748 6.974249 6.172843 36 H 7.579179 8.548374 8.444791 7.335243 6.179391 37 H 5.829762 7.024115 7.262022 6.376455 5.029869 21 22 23 24 25 21 H 0.000000 22 H 2.476495 0.000000 23 H 4.300777 2.488344 0.000000 24 H 4.960101 4.301944 2.487099 0.000000 25 H 4.291447 4.962333 4.305807 2.484205 0.000000 26 H 3.981477 5.512537 5.858127 4.853718 3.003470 27 C 3.403661 5.436484 6.629077 6.336910 4.704469 28 C 4.015305 6.277549 7.761230 7.583679 5.842673 29 C 4.585522 6.676271 8.415418 8.558054 7.041488 30 C 4.627303 6.316797 8.074738 8.472350 7.293352 31 C 4.107294 5.481916 6.995968 7.381428 6.422036 32 C 3.464270 4.994202 6.197729 6.227630 5.079652 33 H 3.568740 4.642572 5.480378 5.439530 4.556275 34 H 4.623961 5.533947 6.980613 7.580244 6.940219 35 H 5.429036 6.941031 8.814836 9.395857 8.334505 36 H 5.367857 7.518766 9.367393 9.535102 7.941023 37 H 4.489371 6.885214 8.303072 7.931999 5.963515 26 27 28 29 30 26 H 0.000000 27 C 2.148500 0.000000 28 C 3.396949 1.400313 0.000000 29 C 4.552582 2.425637 1.395039 0.000000 30 C 4.805935 2.807322 2.420762 1.396528 0.000000 31 C 4.022676 2.428387 2.790286 2.414171 1.395996 32 C 2.641114 1.400433 2.413733 2.786058 2.418287 33 H 2.412267 2.154916 3.399029 3.873312 3.402757 34 H 4.707282 3.410069 3.877083 3.401316 2.157354 35 H 5.872210 3.894181 3.405918 2.158253 1.086863 36 H 5.501703 3.407611 2.151795 1.087016 2.156802 37 H 3.724912 2.149003 1.085159 2.158300 3.406261 31 32 33 34 35 31 C 0.000000 32 C 1.395496 0.000000 33 H 2.154640 1.087270 0.000000 34 H 1.086817 2.152947 2.477372 0.000000 35 H 2.157422 3.403987 4.301073 2.487900 0.000000 36 H 3.400657 3.873031 4.960268 4.301819 2.487234 37 H 3.875267 3.394393 4.291233 4.962017 4.305308 36 37 36 H 0.000000 37 H 2.483614 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.537272 0.563615 0.562255 2 6 0 -0.544698 0.561896 -0.553160 3 8 0 -1.057034 1.888744 -0.459074 4 6 0 -0.008793 2.751052 0.001224 5 8 0 1.039017 1.894573 0.476774 6 6 0 0.545702 3.583712 -1.151966 7 1 0 -0.221107 4.265911 -1.532186 8 1 0 1.405743 4.171446 -0.815391 9 1 0 0.868265 2.929014 -1.967011 10 6 0 -0.560556 3.602400 1.141416 11 1 0 -0.886469 2.960199 1.964957 12 1 0 0.209287 4.286236 1.512322 13 1 0 -1.417534 4.189463 0.795973 14 1 0 -0.041767 0.412159 -1.520942 15 6 0 -1.645338 -0.456554 -0.385847 16 6 0 -2.765516 -0.187533 0.411282 17 6 0 -3.749772 -1.158375 0.594466 18 6 0 -3.625002 -2.411171 -0.011002 19 6 0 -2.511939 -2.685522 -0.806784 20 6 0 -1.530450 -1.711185 -0.996112 21 1 0 -0.667373 -1.926501 -1.621388 22 1 0 -2.409498 -3.654720 -1.287792 23 1 0 -4.393803 -3.166002 0.131906 24 1 0 -4.618646 -0.935223 1.208349 25 1 0 -2.867522 0.792982 0.864628 26 1 0 0.035575 0.404128 1.529198 27 6 0 1.645937 -0.445665 0.388743 28 6 0 2.745821 -0.175810 -0.434854 29 6 0 3.738392 -1.137569 -0.624478 30 6 0 3.641718 -2.381790 0.002306 31 6 0 2.548985 -2.657022 0.826313 32 6 0 1.560004 -1.692026 1.021523 33 1 0 0.713550 -1.906663 1.669291 34 1 0 2.469295 -3.619968 1.323863 35 1 0 4.416612 -3.129559 -0.144844 36 1 0 4.591508 -0.913012 -1.259592 37 1 0 2.827412 0.798856 -0.904896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140420 0.3576194 0.2138306 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2510986406 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000856 0.000496 -0.010147 Ang= 1.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.099272737 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000124027 -0.000222085 0.000133619 2 6 0.000348491 -0.000001947 -0.000173094 3 8 -0.000174211 0.000139153 -0.000043270 4 6 -0.000266143 -0.000014601 -0.000124317 5 8 0.000167322 0.000176746 0.000104581 6 6 0.000036271 -0.000048145 0.000022360 7 1 -0.000003123 -0.000010078 -0.000005454 8 1 0.000008656 0.000017427 0.000016722 9 1 0.000000353 -0.000002572 -0.000008311 10 6 0.000030510 0.000000433 0.000023743 11 1 0.000011774 -0.000000393 0.000002195 12 1 -0.000010060 -0.000004501 0.000011687 13 1 0.000014661 -0.000017739 -0.000008432 14 1 -0.000030069 0.000028550 0.000024966 15 6 0.000110242 -0.000485080 -0.000055329 16 6 -0.000084191 0.000461081 -0.000053602 17 6 -0.000278205 -0.000041847 0.000119969 18 6 0.000205800 -0.000164204 -0.000064386 19 6 0.000099350 0.000199032 -0.000127391 20 6 -0.000199098 -0.000025681 0.000178002 21 1 0.000033096 -0.000013211 0.000071740 22 1 0.000001997 -0.000008142 -0.000011576 23 1 0.000021230 0.000013890 0.000010110 24 1 0.000012973 -0.000000985 0.000007044 25 1 -0.000006167 -0.000015190 -0.000042134 26 1 -0.000060846 0.000015651 0.000019748 27 6 -0.000135597 -0.000081305 -0.000139862 28 6 -0.000147754 0.000189973 -0.000116719 29 6 0.000216779 -0.000086034 0.000061535 30 6 -0.000094692 -0.000221318 0.000026916 31 6 -0.000045084 0.000243329 -0.000031819 32 6 0.000331823 0.000036095 0.000108246 33 1 -0.000063789 0.000002679 0.000035321 34 1 0.000030891 -0.000041701 -0.000010285 35 1 0.000023476 0.000003084 0.000011637 36 1 -0.000000847 -0.000004819 0.000003847 37 1 0.000018207 -0.000015544 0.000021994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485080 RMS 0.000122734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372323 RMS 0.000061528 Search for a local minimum. Step number 11 out of a maximum of 216 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= -9.29D-06 DEPred=-1.51D-05 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 3.8127D+00 3.7498D-01 Trust test= 6.14D-01 RLast= 1.25D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00262 0.00265 0.00308 0.00481 0.00973 Eigenvalues --- 0.01471 0.01862 0.01954 0.02636 0.02674 Eigenvalues --- 0.02821 0.02828 0.02843 0.02845 0.02846 Eigenvalues --- 0.02850 0.02856 0.02858 0.02863 0.02864 Eigenvalues --- 0.02866 0.02867 0.02870 0.02876 0.04644 Eigenvalues --- 0.04919 0.04981 0.05362 0.05580 0.05581 Eigenvalues --- 0.05614 0.05619 0.06173 0.07603 0.08717 Eigenvalues --- 0.09058 0.09268 0.14886 0.15471 0.15831 Eigenvalues --- 0.15940 0.15960 0.15990 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16015 0.16058 0.16095 Eigenvalues --- 0.17624 0.19628 0.20335 0.21938 0.22010 Eigenvalues --- 0.22027 0.22039 0.23245 0.23479 0.24894 Eigenvalues --- 0.27535 0.28697 0.28781 0.29260 0.30514 Eigenvalues --- 0.31582 0.31700 0.32093 0.32155 0.32158 Eigenvalues --- 0.32173 0.32214 0.32227 0.32456 0.33176 Eigenvalues --- 0.33191 0.33227 0.33239 0.33251 0.33281 Eigenvalues --- 0.33321 0.33363 0.33756 0.34202 0.37883 Eigenvalues --- 0.38916 0.41694 0.42749 0.50023 0.50438 Eigenvalues --- 0.50479 0.50793 0.53061 0.56092 0.56421 Eigenvalues --- 0.56643 0.56722 0.56781 0.57036 0.62096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.78956468D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77404 0.18670 -0.00884 0.02059 0.02752 Iteration 1 RMS(Cart)= 0.01912941 RMS(Int)= 0.00011237 Iteration 2 RMS(Cart)= 0.00018731 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93657 -0.00010 -0.00036 -0.00038 -0.00074 2.93583 R2 2.69278 0.00012 -0.00042 0.00050 0.00008 2.69286 R3 2.08051 -0.00002 0.00004 0.00000 0.00004 2.08055 R4 2.85211 -0.00009 0.00038 -0.00038 0.00000 2.85210 R5 2.69368 -0.00025 0.00068 -0.00074 -0.00006 2.69362 R6 2.08038 0.00004 -0.00001 0.00010 0.00009 2.08048 R7 2.85132 0.00011 -0.00004 0.00030 0.00025 2.85158 R8 2.70848 -0.00010 -0.00005 -0.00021 -0.00025 2.70823 R9 2.71069 -0.00015 -0.00003 -0.00042 -0.00046 2.71024 R10 2.88493 -0.00002 -0.00004 -0.00002 -0.00005 2.88488 R11 2.88409 0.00004 0.00002 0.00015 0.00017 2.88426 R12 2.06833 0.00000 0.00001 -0.00001 -0.00001 2.06832 R13 2.06870 -0.00001 0.00002 -0.00002 0.00000 2.06870 R14 2.06748 0.00000 -0.00003 0.00001 -0.00002 2.06746 R15 2.06738 -0.00001 0.00002 -0.00002 0.00000 2.06738 R16 2.06825 -0.00002 0.00000 -0.00004 -0.00003 2.06821 R17 2.06870 0.00001 0.00001 0.00000 0.00001 2.06870 R18 2.64736 -0.00037 0.00009 -0.00069 -0.00059 2.64677 R19 2.64543 0.00012 -0.00007 0.00020 0.00013 2.64556 R20 2.63537 0.00012 -0.00004 0.00017 0.00012 2.63550 R21 2.05045 0.00001 0.00009 0.00006 0.00015 2.05060 R22 2.63998 -0.00024 0.00001 -0.00038 -0.00036 2.63961 R23 2.05415 0.00001 0.00000 0.00001 0.00002 2.05417 R24 2.63713 0.00009 0.00000 0.00012 0.00012 2.63725 R25 2.05385 -0.00001 0.00000 -0.00004 -0.00004 2.05381 R26 2.63784 -0.00018 -0.00003 -0.00025 -0.00028 2.63756 R27 2.05382 -0.00001 0.00000 -0.00001 -0.00001 2.05381 R28 2.05471 -0.00004 0.00003 -0.00013 -0.00010 2.05461 R29 2.64621 0.00005 -0.00030 0.00024 -0.00006 2.64615 R30 2.64643 -0.00026 0.00030 -0.00065 -0.00035 2.64608 R31 2.63624 -0.00019 0.00018 -0.00037 -0.00019 2.63605 R32 2.05065 0.00001 -0.00004 -0.00005 -0.00009 2.05056 R33 2.63906 0.00008 -0.00021 0.00022 0.00001 2.63907 R34 2.05416 -0.00001 0.00003 -0.00004 0.00000 2.05416 R35 2.63805 -0.00019 0.00014 -0.00039 -0.00024 2.63781 R36 2.05387 -0.00002 -0.00001 -0.00003 -0.00004 2.05383 R37 2.63710 0.00002 -0.00016 0.00009 -0.00007 2.63703 R38 2.05379 0.00000 0.00004 -0.00003 0.00001 2.05380 R39 2.05464 0.00000 -0.00004 0.00004 0.00000 2.05465 A1 1.77536 -0.00004 -0.00017 -0.00002 -0.00019 1.77517 A2 1.88912 -0.00004 0.00048 -0.00027 0.00020 1.88932 A3 2.01329 0.00012 0.00013 0.00034 0.00047 2.01376 A4 1.92671 0.00007 -0.00018 0.00033 0.00015 1.92685 A5 1.93806 -0.00005 0.00015 -0.00036 -0.00021 1.93784 A6 1.91647 -0.00005 -0.00038 0.00000 -0.00038 1.91609 A7 1.77404 0.00002 -0.00024 0.00016 -0.00008 1.77396 A8 1.88922 0.00006 -0.00015 0.00038 0.00023 1.88945 A9 2.01423 -0.00006 0.00174 -0.00097 0.00077 2.01500 A10 1.92712 -0.00003 -0.00024 0.00029 0.00006 1.92718 A11 1.93777 0.00001 -0.00099 0.00022 -0.00078 1.93700 A12 1.91656 0.00000 -0.00016 -0.00003 -0.00018 1.91638 A13 1.89479 0.00005 -0.00029 0.00027 -0.00001 1.89478 A14 1.85613 0.00001 0.00000 0.00004 0.00004 1.85618 A15 1.92964 -0.00002 -0.00002 -0.00025 -0.00027 1.92937 A16 1.88717 0.00001 -0.00008 -0.00002 -0.00010 1.88707 A17 1.88680 0.00004 -0.00010 0.00044 0.00034 1.88714 A18 1.92781 0.00000 0.00013 0.00018 0.00031 1.92812 A19 1.97294 -0.00003 0.00006 -0.00036 -0.00030 1.97264 A20 1.89692 -0.00005 -0.00024 -0.00019 -0.00041 1.89651 A21 1.92612 -0.00002 -0.00003 -0.00015 -0.00018 1.92594 A22 1.92403 0.00004 0.00011 0.00023 0.00034 1.92437 A23 1.92137 -0.00001 -0.00021 0.00011 -0.00010 1.92127 A24 1.89925 -0.00001 -0.00006 -0.00004 -0.00009 1.89916 A25 1.89731 0.00001 0.00016 -0.00007 0.00009 1.89740 A26 1.89515 -0.00001 0.00003 -0.00009 -0.00005 1.89510 A27 1.92051 0.00001 0.00003 0.00009 0.00012 1.92064 A28 1.92561 -0.00001 0.00003 -0.00007 -0.00004 1.92557 A29 1.92454 0.00003 -0.00002 0.00020 0.00018 1.92473 A30 1.89781 0.00000 -0.00003 -0.00003 -0.00006 1.89774 A31 1.89561 -0.00002 -0.00004 -0.00014 -0.00019 1.89542 A32 1.89918 -0.00001 0.00003 -0.00005 -0.00002 1.89916 A33 2.11385 -0.00008 -0.00023 -0.00008 -0.00031 2.11354 A34 2.09063 0.00008 0.00048 -0.00001 0.00047 2.09110 A35 2.07804 0.00000 -0.00021 0.00012 -0.00009 2.07795 A36 2.10063 0.00005 0.00021 0.00003 0.00024 2.10088 A37 2.07880 -0.00003 0.00030 -0.00004 0.00026 2.07906 A38 2.10349 -0.00002 -0.00051 0.00003 -0.00048 2.10301 A39 2.09940 -0.00001 -0.00013 -0.00001 -0.00013 2.09926 A40 2.08910 0.00000 0.00007 -0.00005 0.00002 2.08913 A41 2.09468 0.00001 0.00006 0.00005 0.00011 2.09479 A42 2.08826 -0.00003 0.00001 -0.00005 -0.00004 2.08822 A43 2.09746 0.00001 -0.00003 0.00000 -0.00002 2.09743 A44 2.09744 0.00002 0.00002 0.00004 0.00006 2.09750 A45 2.09548 0.00002 0.00001 0.00006 0.00007 2.09555 A46 2.09772 -0.00001 -0.00001 -0.00008 -0.00009 2.09763 A47 2.08996 -0.00001 0.00000 0.00002 0.00001 2.08997 A48 2.10452 -0.00003 0.00011 -0.00016 -0.00006 2.10446 A49 2.08669 0.00003 -0.00011 0.00014 0.00002 2.08672 A50 2.09197 0.00000 0.00001 0.00002 0.00003 2.09201 A51 2.11264 0.00011 0.00062 0.00008 0.00071 2.11335 A52 2.09224 -0.00018 -0.00070 -0.00025 -0.00095 2.09129 A53 2.07769 0.00007 0.00012 0.00014 0.00026 2.07795 A54 2.10127 -0.00006 -0.00010 -0.00016 -0.00025 2.10102 A55 2.07934 0.00000 -0.00019 0.00008 -0.00011 2.07923 A56 2.10231 0.00006 0.00031 0.00006 0.00038 2.10269 A57 2.09898 0.00001 0.00010 0.00006 0.00016 2.09914 A58 2.08909 -0.00001 -0.00016 0.00004 -0.00012 2.08897 A59 2.09510 0.00000 0.00006 -0.00009 -0.00004 2.09506 A60 2.08836 -0.00001 -0.00007 -0.00007 -0.00014 2.08822 A61 2.09769 -0.00001 0.00004 -0.00002 0.00002 2.09771 A62 2.09711 0.00002 0.00003 0.00009 0.00012 2.09723 A63 2.09552 0.00001 0.00009 0.00004 0.00013 2.09565 A64 2.09706 0.00004 0.00000 0.00025 0.00025 2.09732 A65 2.09057 -0.00005 -0.00009 -0.00029 -0.00038 2.09019 A66 2.10451 -0.00002 -0.00015 -0.00001 -0.00015 2.10436 A67 2.08594 0.00006 0.00038 0.00019 0.00057 2.08651 A68 2.09273 -0.00004 -0.00023 -0.00018 -0.00041 2.09232 D1 -0.62106 -0.00002 -0.00124 0.00036 -0.00089 -0.62195 D2 1.40862 -0.00002 -0.00168 0.00091 -0.00077 1.40785 D3 -2.71944 -0.00001 -0.00077 0.00048 -0.00028 -2.71972 D4 1.40874 0.00002 -0.00134 0.00061 -0.00074 1.40801 D5 -2.84476 0.00002 -0.00179 0.00117 -0.00062 -2.84538 D6 -0.68964 0.00003 -0.00087 0.00074 -0.00013 -0.68977 D7 -2.72018 0.00001 -0.00138 0.00064 -0.00074 -2.72092 D8 -0.69050 0.00001 -0.00182 0.00120 -0.00062 -0.69113 D9 1.46462 0.00002 -0.00090 0.00077 -0.00014 1.46448 D10 0.50673 0.00000 0.00193 -0.00004 0.00189 0.50862 D11 -1.49545 0.00004 0.00155 0.00015 0.00169 -1.49376 D12 2.65795 0.00010 0.00206 0.00016 0.00222 2.66017 D13 1.44661 0.00004 0.02256 -0.00165 0.02091 1.46752 D14 -1.65682 0.00004 0.02075 -0.00055 0.02020 -1.63662 D15 -0.56109 0.00005 0.02258 -0.00158 0.02100 -0.54009 D16 2.61866 0.00005 0.02078 -0.00049 0.02029 2.63895 D17 -2.69683 0.00003 0.02298 -0.00176 0.02122 -2.67561 D18 0.48293 0.00004 0.02117 -0.00067 0.02051 0.50343 D19 0.52232 0.00004 0.00010 -0.00050 -0.00040 0.52192 D20 -1.47948 -0.00003 0.00049 -0.00113 -0.00065 -1.48013 D21 2.67371 -0.00002 0.00151 -0.00144 0.00007 2.67379 D22 1.47547 -0.00006 -0.02194 -0.00087 -0.02281 1.45266 D23 -1.62649 -0.00009 -0.02295 -0.00195 -0.02489 -1.65138 D24 -0.53096 -0.00005 -0.02205 -0.00060 -0.02265 -0.55361 D25 2.65028 -0.00008 -0.02305 -0.00168 -0.02474 2.62554 D26 -2.66708 -0.00002 -0.02099 -0.00110 -0.02208 -2.68916 D27 0.51415 -0.00006 -0.02199 -0.00217 -0.02416 0.48998 D28 -0.22818 0.00000 0.00100 0.00060 0.00160 -0.22658 D29 1.81602 0.00004 0.00088 0.00101 0.00189 1.81791 D30 -2.29879 -0.00001 0.00089 0.00038 0.00127 -2.29752 D31 -0.20266 -0.00001 -0.00178 -0.00034 -0.00213 -0.20479 D32 -2.27522 -0.00001 -0.00171 -0.00030 -0.00201 -2.27722 D33 1.84104 0.00000 -0.00181 -0.00026 -0.00207 1.83897 D34 1.13427 -0.00002 -0.00026 -0.00097 -0.00123 1.13303 D35 -3.05044 -0.00002 -0.00028 -0.00096 -0.00125 -3.05169 D36 -0.96009 -0.00002 -0.00030 -0.00086 -0.00116 -0.96125 D37 -3.12372 0.00000 -0.00033 -0.00080 -0.00113 -3.12485 D38 -1.02524 0.00000 -0.00035 -0.00079 -0.00115 -1.02639 D39 1.06511 0.00001 -0.00037 -0.00069 -0.00106 1.06405 D40 -0.98412 0.00001 -0.00019 -0.00050 -0.00069 -0.98481 D41 1.11436 0.00001 -0.00021 -0.00049 -0.00070 1.11365 D42 -3.07848 0.00002 -0.00023 -0.00039 -0.00062 -3.07910 D43 1.06076 0.00002 0.00048 -0.00040 0.00008 1.06084 D44 -3.12833 0.00002 0.00048 -0.00043 0.00005 -3.12828 D45 -1.02994 0.00002 0.00052 -0.00041 0.00012 -1.02982 D46 -0.96366 0.00001 0.00046 -0.00054 -0.00008 -0.96374 D47 1.13044 0.00000 0.00046 -0.00057 -0.00011 1.13033 D48 -3.05436 0.00001 0.00050 -0.00054 -0.00005 -3.05440 D49 -3.08023 -0.00003 0.00044 -0.00098 -0.00054 -3.08077 D50 -0.98613 -0.00003 0.00044 -0.00101 -0.00057 -0.98670 D51 1.11225 -0.00003 0.00048 -0.00099 -0.00051 1.11175 D52 -3.10040 0.00000 -0.00067 -0.00018 -0.00084 -3.10124 D53 0.06560 -0.00003 -0.00052 -0.00122 -0.00174 0.06385 D54 0.00183 0.00003 0.00034 0.00089 0.00123 0.00307 D55 -3.11536 0.00000 0.00049 -0.00016 0.00034 -3.11502 D56 3.09470 0.00000 0.00079 0.00019 0.00097 3.09568 D57 -0.04530 -0.00002 0.00068 -0.00012 0.00056 -0.04474 D58 -0.00806 -0.00003 -0.00020 -0.00087 -0.00106 -0.00913 D59 3.13512 -0.00005 -0.00030 -0.00117 -0.00147 3.13364 D60 0.00481 -0.00001 -0.00025 -0.00036 -0.00062 0.00419 D61 -3.13257 -0.00001 -0.00025 -0.00018 -0.00043 -3.13300 D62 3.12165 0.00002 -0.00039 0.00070 0.00030 3.12195 D63 -0.01573 0.00002 -0.00039 0.00088 0.00049 -0.01524 D64 -0.00525 0.00000 0.00001 -0.00020 -0.00019 -0.00544 D65 -3.14018 0.00001 0.00010 0.00028 0.00038 -3.13980 D66 3.13211 -0.00001 0.00001 -0.00038 -0.00037 3.13174 D67 -0.00281 0.00001 0.00010 0.00010 0.00019 -0.00262 D68 -0.00095 0.00001 0.00014 0.00023 0.00036 -0.00059 D69 -3.13391 0.00001 0.00013 0.00024 0.00037 -3.13354 D70 3.13397 -0.00001 0.00005 -0.00025 -0.00020 3.13377 D71 0.00101 -0.00001 0.00004 -0.00024 -0.00020 0.00082 D72 0.00767 0.00001 -0.00004 0.00031 0.00027 0.00793 D73 -3.13552 0.00003 0.00006 0.00062 0.00068 -3.13484 D74 3.14066 0.00000 -0.00004 0.00030 0.00026 3.14092 D75 -0.00252 0.00003 0.00007 0.00060 0.00068 -0.00185 D76 -3.10013 0.00000 -0.00192 0.00076 -0.00115 -3.10128 D77 0.06599 0.00000 -0.00347 0.00152 -0.00194 0.06405 D78 0.00362 -0.00001 -0.00013 -0.00033 -0.00047 0.00315 D79 -3.11345 -0.00001 -0.00169 0.00043 -0.00126 -3.11471 D80 3.09444 0.00001 0.00191 -0.00072 0.00119 3.09564 D81 -0.04629 0.00002 0.00165 -0.00026 0.00139 -0.04491 D82 -0.00975 0.00001 0.00013 0.00036 0.00049 -0.00927 D83 3.13269 0.00002 -0.00013 0.00081 0.00068 3.13338 D84 0.00405 0.00001 0.00000 0.00016 0.00016 0.00421 D85 -3.13267 0.00000 0.00003 -0.00006 -0.00003 -3.13271 D86 3.12079 0.00001 0.00157 -0.00061 0.00096 3.12175 D87 -0.01593 0.00000 0.00160 -0.00084 0.00077 -0.01517 D88 -0.00565 0.00000 0.00014 0.00000 0.00014 -0.00551 D89 -3.13967 0.00000 0.00016 -0.00021 -0.00005 -3.13972 D90 3.13106 0.00001 0.00011 0.00022 0.00033 3.13139 D91 -0.00297 0.00000 0.00013 0.00002 0.00015 -0.00282 D92 -0.00046 0.00000 -0.00014 0.00002 -0.00012 -0.00058 D93 -3.13377 0.00001 -0.00040 0.00041 0.00000 -3.13377 D94 3.13357 0.00000 -0.00017 0.00023 0.00006 3.13363 D95 0.00026 0.00001 -0.00043 0.00062 0.00019 0.00045 D96 0.00822 0.00000 0.00001 -0.00020 -0.00019 0.00803 D97 -3.13423 -0.00002 0.00027 -0.00066 -0.00039 -3.13461 D98 3.14157 -0.00001 0.00027 -0.00058 -0.00032 3.14125 D99 -0.00088 -0.00003 0.00053 -0.00104 -0.00051 -0.00139 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.084658 0.001800 NO RMS Displacement 0.019136 0.001200 NO Predicted change in Energy=-4.635836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057534 -0.108926 0.002596 2 6 0 0.139578 0.036315 1.536756 3 8 0 1.552887 -0.102430 1.659545 4 6 0 2.165284 0.386667 0.459700 5 8 0 1.110651 0.533116 -0.501145 6 6 0 2.785942 1.761110 0.696841 7 1 0 3.609221 1.688271 1.414375 8 1 0 3.171517 2.170090 -0.242549 9 1 0 2.033971 2.449360 1.094090 10 6 0 3.178329 -0.652159 -0.013723 11 1 0 2.672911 -1.598625 -0.227294 12 1 0 3.678878 -0.307765 -0.924035 13 1 0 3.933065 -0.826165 0.759898 14 1 0 -0.173795 1.050063 1.830323 15 6 0 -0.579211 -0.985938 2.382562 16 6 0 -0.024216 -2.250435 2.616514 17 6 0 -0.723217 -3.200608 3.360557 18 6 0 -1.986679 -2.901522 3.875657 19 6 0 -2.544905 -1.642949 3.647607 20 6 0 -1.842122 -0.689680 2.909056 21 1 0 -2.277444 0.291955 2.738731 22 1 0 -3.524142 -1.398309 4.050644 23 1 0 -2.529189 -3.642678 4.456663 24 1 0 -0.278696 -4.175797 3.542264 25 1 0 0.965154 -2.472620 2.230130 26 1 0 -0.043898 -1.181204 -0.246792 27 6 0 -1.307923 0.528736 -0.552205 28 6 0 -1.341945 1.890300 -0.877439 29 6 0 -2.519387 2.474945 -1.343993 30 6 0 -3.677779 1.708040 -1.486435 31 6 0 -3.650440 0.349830 -1.165556 32 6 0 -2.470528 -0.236419 -0.705750 33 1 0 -2.451014 -1.296043 -0.462901 34 1 0 -4.545071 -0.256546 -1.280128 35 1 0 -4.593974 2.164527 -1.851711 36 1 0 -2.530977 3.531066 -1.601038 37 1 0 -0.435199 2.478803 -0.782912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553575 0.000000 3 O 2.310622 1.425402 0.000000 4 C 2.322816 2.320836 1.433134 0.000000 5 O 1.425001 2.311457 2.295228 1.434197 0.000000 6 C 3.473379 3.268580 2.433106 1.526613 2.397861 7 H 4.320663 3.844783 2.737741 2.165764 3.353573 8 H 3.959896 4.112368 3.376724 2.164776 2.644565 9 H 3.480026 3.099590 2.657595 2.162035 2.658813 10 C 3.281185 3.480229 2.396683 1.526286 2.432643 11 H 3.118874 3.493233 2.655788 2.161257 2.657060 12 H 3.854731 4.324410 3.352146 2.165161 2.735271 13 H 4.124659 3.967105 2.645449 2.164747 3.376965 14 H 2.167339 1.100940 2.082988 2.791056 2.711600 15 C 2.589504 1.508989 2.418508 3.621284 3.671365 16 C 3.379310 2.534154 2.831426 4.049699 4.330806 17 C 4.612758 3.814229 4.203903 5.443065 5.675959 18 C 5.149834 4.315358 5.027385 6.302360 6.367620 19 C 4.671867 3.805531 4.808065 6.038871 5.942263 20 C 3.459702 2.517422 3.665001 4.818420 4.673710 21 H 3.546144 2.711474 3.998952 4.994075 4.694054 22 H 5.483300 4.669115 5.759591 6.960646 6.777204 23 H 6.199613 5.402145 6.084454 7.365420 7.434081 24 H 5.396072 4.683898 4.846818 6.024227 6.360291 25 H 3.405120 2.730769 2.507748 3.570750 4.063924 26 H 1.100981 2.167271 2.710645 2.799613 2.082444 27 C 1.509268 2.588724 3.670754 3.620400 2.419116 28 C 2.533985 3.385337 4.334434 4.043453 2.828210 29 C 3.814501 4.616896 5.678690 5.436944 4.202175 30 C 4.315641 5.148452 6.366699 6.298798 5.027952 31 C 3.805787 4.665300 5.938043 6.038664 4.810720 32 C 2.518045 3.451938 4.669095 4.820505 3.668637 33 H 2.711952 3.533409 4.686226 4.999291 4.004091 34 H 4.669600 5.474171 6.771302 6.962011 5.763469 35 H 5.402438 6.198186 7.433163 7.361452 6.085087 36 H 4.683920 5.402860 6.364876 6.015709 4.843441 37 H 2.730568 3.417159 4.071959 3.561409 2.500949 6 7 8 9 10 6 C 0.000000 7 H 1.094509 0.000000 8 H 1.094708 1.780205 0.000000 9 H 1.094054 1.778554 1.777247 0.000000 10 C 2.546122 2.775382 2.831518 3.486578 0.000000 11 H 3.486348 3.791496 3.801586 4.305866 1.094010 12 H 2.775755 3.075251 2.619466 3.792134 1.094451 13 H 2.830876 2.618321 3.249984 3.800961 1.094711 14 H 3.248139 3.858955 4.091744 2.715566 4.187458 15 C 4.659633 5.062780 5.560546 4.504459 4.469083 16 C 5.260668 5.491849 6.158570 5.351820 4.441726 17 C 6.635377 6.816068 7.549551 6.682896 5.753471 18 C 7.390732 7.644489 8.323932 7.248081 6.845745 19 C 6.979438 7.345585 7.896205 6.650830 6.866033 20 C 5.685001 6.132362 6.576281 5.307708 5.809387 21 H 5.653813 6.193258 6.488959 5.093872 6.183269 22 H 7.813264 8.207422 8.717616 7.378238 7.873941 23 H 8.460958 8.680704 9.400474 8.321193 7.842406 24 H 7.261907 7.350585 8.154695 7.432004 6.083756 25 H 4.857027 4.996955 5.704115 5.163220 3.639657 26 H 4.189946 4.933421 4.644360 4.392778 3.273676 27 C 4.454053 5.421279 4.780722 4.191340 4.670217 28 C 4.419785 5.459604 4.566477 3.949213 5.257660 29 C 5.728968 6.766631 5.804525 5.165072 6.634182 30 C 6.822697 7.843180 6.976647 6.311319 7.399030 31 C 6.847427 7.819857 7.120702 6.467346 6.997342 32 C 5.795504 6.720321 6.151302 5.544668 5.706254 33 H 6.173888 7.011187 6.608743 6.047095 5.683824 34 H 7.856405 8.805404 8.155419 7.499509 7.836530 35 H 7.817993 8.842316 7.930465 7.258686 8.468803 36 H 6.056618 7.084536 6.017989 5.410411 7.253628 37 H 3.616697 4.670155 3.660013 3.101742 4.842743 11 12 13 14 15 11 H 0.000000 12 H 1.778690 0.000000 13 H 1.777423 1.780162 0.000000 14 H 4.399212 4.926791 4.640295 0.000000 15 C 4.214621 5.433675 4.797833 2.148169 0.000000 16 C 3.973235 5.479266 4.597351 3.396139 1.400609 17 C 5.193526 6.790045 5.838011 4.551010 2.425279 18 C 6.343778 7.865313 7.004172 4.804682 2.807091 19 C 6.499417 7.836970 7.139334 4.022064 2.428158 20 C 5.572108 6.732005 6.163627 2.640774 1.399968 21 H 6.072693 7.018068 6.613349 2.413560 2.154962 22 H 7.532884 8.821577 8.171065 4.706292 3.409570 23 H 7.292424 8.866435 7.959871 5.870892 3.893916 24 H 5.437220 7.111391 6.058096 5.500124 3.407406 25 H 3.117568 4.690379 3.698769 3.723755 2.149075 26 H 2.748757 3.883377 4.117731 3.051202 2.690389 27 C 4.525292 5.070125 5.570037 2.689696 3.382028 28 C 5.358578 5.481088 6.155143 3.066357 4.413855 29 C 6.693351 6.807226 7.547040 4.196233 5.443271 30 C 7.269851 7.648540 8.330255 4.869468 5.641611 31 C 6.682932 7.362722 7.912009 4.642487 4.879126 32 C 5.342236 6.153693 6.595599 3.655364 3.698179 33 H 5.138256 6.226148 6.517092 3.993597 3.420010 34 H 7.416798 8.231814 8.738705 5.521792 5.447509 35 H 8.343120 8.684060 9.406122 5.859811 6.631200 36 H 7.435143 7.331934 8.145141 4.846227 6.331017 37 H 5.156983 4.970966 5.690765 2.989754 4.695253 16 17 18 19 20 16 C 0.000000 17 C 1.394644 0.000000 18 C 2.420871 1.396824 0.000000 19 C 2.790352 2.413969 1.395575 0.000000 20 C 2.413777 2.785779 2.418152 1.395738 0.000000 21 H 3.399371 3.873021 3.402270 2.154401 1.087254 22 H 3.877155 3.401424 2.157328 1.086828 2.152806 23 H 3.405786 2.158335 1.086830 2.157252 3.404020 24 H 2.151462 1.087018 2.156881 3.400312 3.872760 25 H 1.085132 2.158339 3.406616 3.875320 3.394203 26 H 3.056496 4.189563 4.871189 4.651300 3.665322 27 C 4.405959 5.436874 5.642104 4.887203 3.708130 28 C 5.575823 6.652878 6.780056 5.865748 4.609123 29 C 6.651369 7.587551 7.512317 6.470994 5.344339 30 C 6.771428 7.504505 7.270481 6.234654 5.332826 31 C 5.849354 6.454452 6.225208 5.325403 4.577451 32 C 4.591094 5.326760 5.322233 4.575541 3.696912 33 H 4.035222 4.607763 4.649328 4.126189 3.479729 34 H 6.292658 6.694030 6.334302 5.495940 5.004278 35 H 7.767858 8.422303 8.078712 6.995574 6.195489 36 H 7.582701 8.555750 8.465733 7.370135 6.215316 37 H 5.838725 7.036122 7.284041 6.408526 5.064518 21 22 23 24 25 21 H 0.000000 22 H 2.476362 0.000000 23 H 4.300698 2.488368 0.000000 24 H 4.959986 4.301838 2.486979 0.000000 25 H 4.291385 4.962076 4.305453 2.483882 0.000000 26 H 4.009024 5.534185 5.861572 4.835252 2.970031 27 C 3.438938 5.459977 6.631813 6.321124 4.681495 28 C 4.062825 6.313710 7.776634 7.580356 5.832217 29 C 4.636012 6.716676 8.430481 8.551524 7.028142 30 C 4.671002 6.350768 8.078976 8.453467 7.269635 31 C 4.139073 5.502789 6.986177 7.349390 6.387536 32 C 3.490116 5.008331 6.185188 6.194227 5.042211 33 H 3.578031 4.640490 5.451139 5.390111 4.506324 34 H 4.646958 5.546445 6.959917 7.537768 6.898947 35 H 5.472202 6.976829 8.819442 9.376369 8.310744 36 H 5.421228 7.564828 9.389268 9.535306 7.933790 37 H 4.536314 6.923644 8.325292 7.938221 5.962886 26 27 28 29 30 26 H 0.000000 27 C 2.148239 0.000000 28 C 3.393638 1.400283 0.000000 29 C 4.549651 2.425346 1.394938 0.000000 30 C 4.805157 2.807092 2.420788 1.396533 0.000000 31 C 4.024344 2.428085 2.790199 2.413967 1.395867 32 C 2.644201 1.400247 2.413734 2.785900 2.418232 33 H 2.419525 2.155099 3.399214 3.873158 3.402512 34 H 4.709919 3.409644 3.876999 3.401252 2.157396 35 H 5.871361 3.893927 3.405892 2.158251 1.086840 36 H 5.497730 3.407330 2.151629 1.087013 2.156783 37 H 3.719704 2.148869 1.085109 2.158395 3.406369 31 32 33 34 35 31 C 0.000000 32 C 1.395458 0.000000 33 H 2.154355 1.087271 0.000000 34 H 1.086822 2.152683 2.476588 0.000000 35 H 2.157358 3.403938 4.300770 2.488111 0.000000 36 H 3.400457 3.872872 4.960114 4.301809 2.487211 37 H 3.875142 3.394253 4.291315 4.961896 4.305405 36 37 36 H 0.000000 37 H 2.483722 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.545723 0.557269 0.560509 2 6 0 -0.537229 0.567386 -0.553361 3 8 0 -1.032845 1.900621 -0.460522 4 6 0 0.026386 2.750239 -0.002205 5 8 0 1.064552 1.881474 0.471481 6 6 0 0.588216 3.576220 -1.156609 7 1 0 -0.171788 4.266498 -1.535900 8 1 0 1.455151 4.154844 -0.821942 9 1 0 0.902296 2.917567 -1.971768 10 6 0 -0.513397 3.608533 1.138634 11 1 0 -0.845730 2.970643 1.962958 12 1 0 0.265182 4.283167 1.508103 13 1 0 -1.363864 4.205766 0.794523 14 1 0 -0.037561 0.409904 -1.521658 15 6 0 -1.651260 -0.436228 -0.383824 16 6 0 -2.753845 -0.161660 0.435093 17 6 0 -3.751338 -1.118850 0.619009 18 6 0 -3.657528 -2.363320 -0.008374 19 6 0 -2.562346 -2.642931 -0.826924 20 6 0 -1.567777 -1.682234 -1.016602 21 1 0 -0.719160 -1.901275 -1.660025 22 1 0 -2.484273 -3.605594 -1.325299 23 1 0 -4.436675 -3.107383 0.134799 24 1 0 -4.606302 -0.891211 1.250536 25 1 0 -2.832161 0.812753 0.906153 26 1 0 0.043341 0.406186 1.528469 27 6 0 1.641313 -0.466408 0.388296 28 6 0 2.756334 -0.203552 -0.416954 29 6 0 3.736722 -1.178031 -0.604257 30 6 0 3.612652 -2.427934 0.006195 31 6 0 2.504478 -2.696084 0.811485 32 6 0 1.527490 -1.718580 1.004575 33 1 0 0.668864 -1.928529 1.637695 34 1 0 2.403045 -3.663375 1.296503 35 1 0 4.378162 -3.185605 -0.139236 36 1 0 4.601809 -0.959087 -1.224970 37 1 0 2.858446 0.774953 -0.874734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4141438 0.3572985 0.2138078 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.1948201731 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000584 -0.000205 0.006524 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.099278223 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000098611 -0.000084772 -0.000022915 2 6 0.000209974 -0.000009784 0.000019282 3 8 -0.000090631 0.000040324 0.000013610 4 6 -0.000056698 -0.000010777 -0.000091712 5 8 0.000116033 0.000022581 0.000072625 6 6 0.000012216 0.000002368 0.000002397 7 1 -0.000004874 -0.000004823 -0.000004813 8 1 0.000005635 0.000004789 0.000000838 9 1 -0.000003885 -0.000004529 0.000000675 10 6 0.000023177 0.000003696 -0.000014053 11 1 0.000003570 -0.000007964 -0.000008684 12 1 -0.000006346 -0.000002066 0.000000468 13 1 -0.000000393 -0.000002157 -0.000003162 14 1 -0.000033656 -0.000010820 -0.000000941 15 6 0.000007775 -0.000053492 0.000070514 16 6 -0.000009498 0.000132533 -0.000087215 17 6 -0.000082940 -0.000049958 0.000045623 18 6 0.000080638 -0.000054074 -0.000024895 19 6 -0.000005197 0.000087384 -0.000051900 20 6 -0.000093806 -0.000045475 0.000047346 21 1 0.000001646 0.000008880 -0.000020806 22 1 0.000001956 -0.000008805 -0.000001116 23 1 0.000000571 0.000005010 0.000003730 24 1 0.000008335 0.000007499 0.000003600 25 1 0.000013740 0.000005101 0.000015449 26 1 -0.000018193 0.000008302 0.000027769 27 6 -0.000018593 -0.000024474 -0.000007267 28 6 -0.000070594 0.000107800 -0.000015075 29 6 0.000088417 -0.000034481 0.000042527 30 6 -0.000065896 -0.000093834 -0.000003861 31 6 -0.000065787 0.000110612 -0.000013136 32 6 0.000139865 -0.000009842 0.000028017 33 1 -0.000011769 0.000002169 -0.000022840 34 1 0.000005586 -0.000015254 -0.000005738 35 1 0.000009758 0.000004420 -0.000003365 36 1 -0.000005588 0.000003183 -0.000000707 37 1 0.000014064 -0.000029273 0.000009730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209974 RMS 0.000049075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104113 RMS 0.000023624 Search for a local minimum. Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -5.49D-06 DEPred=-4.64D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 3.8127D+00 2.3208D-01 Trust test= 1.18D+00 RLast= 7.74D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00262 0.00264 0.00330 0.00480 0.00970 Eigenvalues --- 0.01403 0.01860 0.01954 0.02635 0.02708 Eigenvalues --- 0.02815 0.02826 0.02837 0.02846 0.02848 Eigenvalues --- 0.02850 0.02856 0.02860 0.02863 0.02864 Eigenvalues --- 0.02866 0.02868 0.02870 0.02873 0.04633 Eigenvalues --- 0.04915 0.04994 0.05340 0.05580 0.05580 Eigenvalues --- 0.05613 0.05619 0.06164 0.07592 0.08746 Eigenvalues --- 0.09009 0.09262 0.14840 0.15349 0.15826 Eigenvalues --- 0.15939 0.15943 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16023 0.16062 0.16107 Eigenvalues --- 0.17536 0.19645 0.20241 0.21962 0.22003 Eigenvalues --- 0.22015 0.22064 0.23298 0.23519 0.25291 Eigenvalues --- 0.27568 0.28689 0.28782 0.29114 0.30453 Eigenvalues --- 0.31614 0.31748 0.32092 0.32130 0.32155 Eigenvalues --- 0.32164 0.32215 0.32222 0.32368 0.33174 Eigenvalues --- 0.33190 0.33226 0.33239 0.33248 0.33287 Eigenvalues --- 0.33314 0.33377 0.33761 0.34167 0.35849 Eigenvalues --- 0.38906 0.40974 0.42704 0.49337 0.50418 Eigenvalues --- 0.50461 0.50670 0.51531 0.56045 0.56413 Eigenvalues --- 0.56566 0.56724 0.56794 0.56898 0.62228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.61398027D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03673 0.14862 -0.21427 0.03547 -0.00654 Iteration 1 RMS(Cart)= 0.00767634 RMS(Int)= 0.00001745 Iteration 2 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93583 -0.00001 0.00001 0.00007 0.00009 2.93592 R2 2.69286 0.00005 0.00026 0.00008 0.00034 2.69320 R3 2.08055 -0.00001 0.00000 -0.00009 -0.00009 2.08046 R4 2.85210 -0.00001 -0.00003 -0.00016 -0.00019 2.85191 R5 2.69362 -0.00005 -0.00035 -0.00018 -0.00053 2.69308 R6 2.08048 0.00000 0.00001 0.00004 0.00004 2.08052 R7 2.85158 0.00001 0.00015 0.00002 0.00017 2.85174 R8 2.70823 0.00005 -0.00002 0.00010 0.00009 2.70832 R9 2.71024 -0.00010 -0.00010 -0.00020 -0.00030 2.70994 R10 2.88488 0.00000 0.00000 0.00000 0.00000 2.88488 R11 2.88426 0.00003 0.00003 0.00005 0.00008 2.88435 R12 2.06832 -0.00001 -0.00001 -0.00001 -0.00002 2.06830 R13 2.06870 0.00000 0.00000 0.00000 0.00001 2.06870 R14 2.06746 0.00000 0.00002 -0.00001 0.00001 2.06747 R15 2.06738 0.00001 0.00000 0.00001 0.00002 2.06740 R16 2.06821 0.00000 -0.00001 0.00000 -0.00001 2.06820 R17 2.06870 0.00000 0.00000 0.00000 0.00001 2.06871 R18 2.64677 -0.00010 -0.00022 -0.00014 -0.00035 2.64642 R19 2.64556 0.00005 0.00006 0.00013 0.00019 2.64575 R20 2.63550 0.00005 0.00001 0.00017 0.00018 2.63567 R21 2.05060 0.00001 -0.00006 0.00004 -0.00002 2.05058 R22 2.63961 -0.00005 -0.00010 -0.00010 -0.00020 2.63941 R23 2.05417 0.00000 0.00000 0.00001 0.00001 2.05417 R24 2.63725 0.00006 -0.00003 0.00019 0.00017 2.63742 R25 2.05381 0.00000 0.00000 -0.00001 0.00000 2.05381 R26 2.63756 -0.00006 -0.00007 -0.00010 -0.00017 2.63739 R27 2.05381 0.00000 0.00000 -0.00001 -0.00001 2.05380 R28 2.05461 0.00001 -0.00001 0.00002 0.00001 2.05463 R29 2.64615 0.00003 0.00014 0.00008 0.00022 2.64637 R30 2.64608 -0.00006 -0.00025 -0.00005 -0.00030 2.64578 R31 2.63605 -0.00005 -0.00014 -0.00010 -0.00024 2.63581 R32 2.05056 0.00000 -0.00007 0.00011 0.00005 2.05061 R33 2.63907 0.00006 0.00007 0.00017 0.00023 2.63930 R34 2.05416 0.00000 -0.00002 0.00002 0.00001 2.05416 R35 2.63781 -0.00007 -0.00016 -0.00010 -0.00025 2.63755 R36 2.05383 -0.00001 0.00001 -0.00003 -0.00002 2.05381 R37 2.63703 0.00006 0.00003 0.00018 0.00021 2.63724 R38 2.05380 0.00000 -0.00002 0.00003 0.00001 2.05381 R39 2.05465 -0.00001 0.00005 -0.00006 0.00000 2.05464 A1 1.77517 -0.00002 -0.00002 -0.00016 -0.00018 1.77499 A2 1.88932 0.00002 -0.00019 0.00015 -0.00005 1.88927 A3 2.01376 -0.00004 -0.00011 0.00011 0.00000 2.01376 A4 1.92685 0.00001 0.00002 0.00016 0.00017 1.92703 A5 1.93784 0.00003 0.00013 -0.00016 -0.00003 1.93781 A6 1.91609 0.00000 0.00015 -0.00008 0.00007 1.91617 A7 1.77396 0.00000 0.00006 0.00017 0.00023 1.77419 A8 1.88945 -0.00001 0.00000 0.00004 0.00004 1.88949 A9 2.01500 -0.00005 -0.00063 -0.00020 -0.00083 2.01417 A10 1.92718 0.00002 0.00012 0.00016 0.00028 1.92746 A11 1.93700 0.00004 0.00069 -0.00016 0.00053 1.93753 A12 1.91638 0.00000 -0.00020 0.00001 -0.00019 1.91619 A13 1.89478 0.00001 0.00018 -0.00006 0.00011 1.89490 A14 1.85618 -0.00001 -0.00008 0.00015 0.00007 1.85624 A15 1.92937 -0.00001 -0.00002 -0.00016 -0.00017 1.92919 A16 1.88707 0.00003 0.00017 0.00000 0.00017 1.88724 A17 1.88714 0.00001 0.00010 0.00003 0.00013 1.88728 A18 1.92812 -0.00001 -0.00009 0.00005 -0.00004 1.92808 A19 1.97264 -0.00001 -0.00008 -0.00006 -0.00015 1.97249 A20 1.89651 0.00001 0.00009 -0.00014 -0.00006 1.89645 A21 1.92594 -0.00001 0.00003 -0.00011 -0.00008 1.92587 A22 1.92437 0.00001 -0.00002 0.00010 0.00008 1.92445 A23 1.92127 -0.00001 0.00011 -0.00009 0.00002 1.92129 A24 1.89916 0.00000 -0.00001 0.00001 0.00000 1.89915 A25 1.89740 0.00001 -0.00009 0.00007 -0.00002 1.89738 A26 1.89510 0.00000 -0.00003 0.00003 0.00000 1.89510 A27 1.92064 0.00001 0.00003 0.00002 0.00005 1.92069 A28 1.92557 -0.00001 0.00002 -0.00012 -0.00010 1.92547 A29 1.92473 0.00001 0.00004 0.00006 0.00010 1.92483 A30 1.89774 -0.00001 -0.00004 -0.00002 -0.00006 1.89769 A31 1.89542 -0.00001 0.00000 0.00002 0.00001 1.89544 A32 1.89916 0.00000 -0.00005 0.00004 -0.00001 1.89915 A33 2.11354 -0.00006 0.00015 -0.00019 -0.00004 2.11349 A34 2.09110 0.00003 -0.00029 0.00014 -0.00014 2.09095 A35 2.07795 0.00003 0.00010 0.00005 0.00016 2.07811 A36 2.10088 0.00000 -0.00012 0.00007 -0.00005 2.10083 A37 2.07906 0.00000 -0.00012 0.00004 -0.00008 2.07898 A38 2.10301 0.00000 0.00024 -0.00011 0.00013 2.10313 A39 2.09926 -0.00001 0.00010 -0.00011 -0.00001 2.09925 A40 2.08913 0.00000 -0.00007 0.00002 -0.00005 2.08907 A41 2.09479 0.00001 -0.00003 0.00009 0.00006 2.09485 A42 2.08822 0.00001 -0.00003 0.00005 0.00002 2.08824 A43 2.09743 0.00000 0.00002 0.00000 0.00002 2.09745 A44 2.09750 -0.00001 0.00001 -0.00004 -0.00003 2.09747 A45 2.09555 -0.00001 -0.00002 0.00004 0.00002 2.09557 A46 2.09763 0.00000 0.00001 -0.00005 -0.00004 2.09759 A47 2.08997 0.00001 0.00000 0.00001 0.00002 2.08999 A48 2.10446 -0.00002 -0.00004 -0.00009 -0.00014 2.10433 A49 2.08672 -0.00001 0.00008 -0.00006 0.00002 2.08673 A50 2.09201 0.00002 -0.00004 0.00015 0.00012 2.09212 A51 2.11335 0.00004 -0.00010 0.00001 -0.00009 2.11326 A52 2.09129 -0.00005 0.00017 -0.00010 0.00007 2.09136 A53 2.07795 0.00000 -0.00009 0.00008 -0.00001 2.07794 A54 2.10102 -0.00001 0.00004 -0.00010 -0.00006 2.10096 A55 2.07923 -0.00003 0.00007 -0.00016 -0.00009 2.07914 A56 2.10269 0.00004 -0.00012 0.00026 0.00014 2.10283 A57 2.09914 0.00002 -0.00001 0.00007 0.00006 2.09920 A58 2.08897 -0.00001 0.00008 -0.00002 0.00005 2.08902 A59 2.09506 -0.00002 -0.00007 -0.00004 -0.00011 2.09496 A60 2.08822 -0.00001 -0.00003 0.00001 -0.00002 2.08820 A61 2.09771 0.00000 0.00001 -0.00009 -0.00008 2.09763 A62 2.09723 0.00002 0.00001 0.00008 0.00010 2.09733 A63 2.09565 0.00000 0.00000 -0.00005 -0.00005 2.09559 A64 2.09732 0.00002 0.00003 0.00012 0.00015 2.09746 A65 2.09019 -0.00001 -0.00003 -0.00007 -0.00009 2.09010 A66 2.10436 0.00001 0.00009 -0.00001 0.00008 2.10444 A67 2.08651 0.00001 -0.00009 0.00013 0.00004 2.08655 A68 2.09232 -0.00002 -0.00001 -0.00012 -0.00012 2.09220 D1 -0.62195 0.00000 0.00034 -0.00012 0.00022 -0.62172 D2 1.40785 0.00001 0.00051 0.00015 0.00066 1.40851 D3 -2.71972 -0.00003 -0.00021 0.00007 -0.00015 -2.71987 D4 1.40801 0.00000 0.00027 0.00004 0.00032 1.40832 D5 -2.84538 0.00002 0.00044 0.00031 0.00075 -2.84463 D6 -0.68977 -0.00002 -0.00028 0.00022 -0.00006 -0.68983 D7 -2.72092 -0.00001 0.00025 0.00013 0.00038 -2.72055 D8 -0.69113 0.00001 0.00041 0.00040 0.00081 -0.69031 D9 1.46448 -0.00003 -0.00031 0.00031 0.00000 1.46449 D10 0.50862 0.00002 -0.00048 0.00069 0.00021 0.50883 D11 -1.49376 0.00000 -0.00026 0.00054 0.00029 -1.49347 D12 2.66017 -0.00002 -0.00056 0.00065 0.00009 2.66026 D13 1.46752 -0.00004 -0.00882 -0.00040 -0.00923 1.45830 D14 -1.63662 -0.00003 -0.00806 -0.00046 -0.00853 -1.64515 D15 -0.54009 -0.00001 -0.00882 -0.00016 -0.00898 -0.54907 D16 2.63895 0.00000 -0.00806 -0.00022 -0.00828 2.63067 D17 -2.67561 -0.00004 -0.00904 -0.00019 -0.00923 -2.68484 D18 0.50343 -0.00003 -0.00828 -0.00025 -0.00853 0.49490 D19 0.52192 0.00000 -0.00001 -0.00058 -0.00059 0.52133 D20 -1.48013 0.00000 -0.00009 -0.00078 -0.00086 -1.48099 D21 2.67379 -0.00004 -0.00038 -0.00079 -0.00117 2.67262 D22 1.45266 0.00003 0.00778 0.00063 0.00841 1.46106 D23 -1.65138 0.00005 0.00883 0.00053 0.00936 -1.64202 D24 -0.55361 0.00003 0.00763 0.00065 0.00828 -0.54533 D25 2.62554 0.00005 0.00868 0.00055 0.00923 2.63477 D26 -2.68916 -0.00001 0.00715 0.00055 0.00770 -2.68147 D27 0.48998 0.00001 0.00820 0.00045 0.00865 0.49864 D28 -0.22658 0.00002 -0.00024 0.00106 0.00082 -0.22577 D29 1.81791 0.00002 -0.00018 0.00110 0.00092 1.81884 D30 -2.29752 0.00001 -0.00018 0.00092 0.00074 -2.29678 D31 -0.20479 -0.00002 0.00043 -0.00112 -0.00069 -0.20548 D32 -2.27722 -0.00001 0.00044 -0.00103 -0.00059 -2.27781 D33 1.83897 0.00001 0.00054 -0.00100 -0.00047 1.83850 D34 1.13303 0.00001 -0.00004 -0.00018 -0.00022 1.13281 D35 -3.05169 0.00001 -0.00005 -0.00018 -0.00023 -3.05191 D36 -0.96125 0.00001 -0.00002 -0.00014 -0.00016 -0.96142 D37 -3.12485 0.00000 -0.00009 -0.00007 -0.00016 -3.12501 D38 -1.02639 0.00000 -0.00010 -0.00007 -0.00016 -1.02655 D39 1.06405 0.00000 -0.00007 -0.00003 -0.00010 1.06395 D40 -0.98481 -0.00001 -0.00019 -0.00002 -0.00021 -0.98503 D41 1.11365 -0.00001 -0.00019 -0.00002 -0.00022 1.11344 D42 -3.07910 -0.00001 -0.00017 0.00001 -0.00015 -3.07925 D43 1.06084 0.00001 -0.00023 0.00021 -0.00002 1.06082 D44 -3.12828 0.00000 -0.00024 0.00012 -0.00012 -3.12840 D45 -1.02982 0.00000 -0.00027 0.00013 -0.00013 -1.02996 D46 -0.96374 0.00000 -0.00018 0.00000 -0.00018 -0.96392 D47 1.13033 0.00000 -0.00020 -0.00008 -0.00028 1.13005 D48 -3.05440 0.00000 -0.00022 -0.00007 -0.00029 -3.05469 D49 -3.08077 0.00000 -0.00018 -0.00003 -0.00022 -3.08099 D50 -0.98670 0.00000 -0.00020 -0.00012 -0.00032 -0.98702 D51 1.11175 0.00000 -0.00023 -0.00011 -0.00033 1.11142 D52 -3.10124 0.00001 0.00065 -0.00003 0.00061 -3.10063 D53 0.06385 0.00002 0.00049 0.00018 0.00067 0.06452 D54 0.00307 -0.00001 -0.00040 0.00006 -0.00034 0.00273 D55 -3.11502 0.00000 -0.00056 0.00028 -0.00028 -3.11530 D56 3.09568 -0.00002 -0.00080 -0.00004 -0.00084 3.09484 D57 -0.04474 -0.00001 -0.00065 0.00000 -0.00064 -0.04539 D58 -0.00913 0.00000 0.00023 -0.00013 0.00010 -0.00903 D59 3.13364 0.00001 0.00039 -0.00009 0.00030 3.13394 D60 0.00419 0.00001 0.00022 0.00006 0.00028 0.00447 D61 -3.13300 0.00001 0.00027 0.00017 0.00044 -3.13257 D62 3.12195 -0.00001 0.00038 -0.00016 0.00022 3.12217 D63 -0.01524 0.00000 0.00042 -0.00005 0.00037 -0.01487 D64 -0.00544 0.00000 0.00013 -0.00011 0.00002 -0.00542 D65 -3.13980 0.00000 0.00008 0.00003 0.00011 -3.13969 D66 3.13174 0.00000 0.00009 -0.00022 -0.00013 3.13160 D67 -0.00262 0.00000 0.00003 -0.00008 -0.00005 -0.00267 D68 -0.00059 -0.00001 -0.00030 0.00004 -0.00026 -0.00085 D69 -3.13354 0.00000 -0.00013 -0.00001 -0.00014 -3.13369 D70 3.13377 -0.00001 -0.00025 -0.00010 -0.00035 3.13342 D71 0.00082 -0.00001 -0.00008 -0.00015 -0.00023 0.00059 D72 0.00793 0.00000 0.00012 0.00008 0.00020 0.00814 D73 -3.13484 -0.00001 -0.00003 0.00004 0.00000 -3.13483 D74 3.14092 0.00000 -0.00005 0.00013 0.00008 3.14101 D75 -0.00185 -0.00001 -0.00020 0.00009 -0.00011 -0.00196 D76 -3.10128 0.00001 0.00078 -0.00004 0.00074 -3.10053 D77 0.06405 0.00001 0.00136 -0.00022 0.00113 0.06518 D78 0.00315 0.00000 0.00003 0.00002 0.00005 0.00320 D79 -3.11471 0.00000 0.00060 -0.00017 0.00044 -3.11427 D80 3.09564 -0.00001 -0.00072 0.00000 -0.00072 3.09492 D81 -0.04491 -0.00001 -0.00071 0.00005 -0.00066 -0.04556 D82 -0.00927 0.00000 0.00002 -0.00006 -0.00003 -0.00930 D83 3.13338 -0.00001 0.00004 -0.00001 0.00003 3.13340 D84 0.00421 0.00000 -0.00005 0.00000 -0.00006 0.00416 D85 -3.13271 0.00000 -0.00003 -0.00003 -0.00006 -3.13277 D86 3.12175 0.00000 -0.00064 0.00018 -0.00045 3.12130 D87 -0.01517 0.00000 -0.00061 0.00015 -0.00046 -0.01563 D88 -0.00551 0.00000 0.00003 0.00002 0.00004 -0.00547 D89 -3.13972 0.00000 0.00001 0.00005 0.00006 -3.13966 D90 3.13139 0.00000 0.00001 0.00004 0.00005 3.13144 D91 -0.00282 0.00000 -0.00002 0.00008 0.00006 -0.00276 D92 -0.00058 0.00000 0.00002 -0.00005 -0.00003 -0.00061 D93 -3.13377 0.00001 0.00024 0.00008 0.00032 -3.13344 D94 3.13363 0.00000 0.00005 -0.00009 -0.00004 3.13359 D95 0.00045 0.00000 0.00026 0.00005 0.00031 0.00076 D96 0.00803 0.00000 -0.00005 0.00007 0.00002 0.00805 D97 -3.13461 0.00001 -0.00006 0.00002 -0.00004 -3.13465 D98 3.14125 -0.00001 -0.00026 -0.00006 -0.00032 3.14093 D99 -0.00139 0.00000 -0.00027 -0.00011 -0.00039 -0.00178 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.035568 0.001800 NO RMS Displacement 0.007676 0.001200 NO Predicted change in Energy=-1.438697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057947 -0.109356 0.002925 2 6 0 0.140864 0.037072 1.536799 3 8 0 1.553934 -0.102157 1.658505 4 6 0 2.165666 0.384894 0.457436 5 8 0 1.110372 0.531587 -0.502407 6 6 0 2.788295 1.758770 0.692702 7 1 0 3.612051 1.685496 1.409631 8 1 0 3.173655 2.166390 -0.247370 9 1 0 2.037570 2.448388 1.089945 10 6 0 3.177113 -0.655511 -0.016079 11 1 0 2.670503 -1.601693 -0.228129 12 1 0 3.676861 -0.312530 -0.927354 13 1 0 3.932655 -0.829511 0.756760 14 1 0 -0.172155 1.051067 1.829973 15 6 0 -0.578405 -0.984438 2.383253 16 6 0 -0.019806 -2.245605 2.625346 17 6 0 -0.719362 -3.195642 3.369217 18 6 0 -1.986965 -2.899644 3.875563 19 6 0 -2.549019 -1.644255 3.638991 20 6 0 -1.845730 -0.691082 2.900967 21 1 0 -2.283975 0.288074 2.723956 22 1 0 -3.531675 -1.402084 4.035132 23 1 0 -2.529855 -3.640574 4.456499 24 1 0 -0.271836 -4.168177 3.557666 25 1 0 0.972645 -2.465255 2.245505 26 1 0 -0.045388 -1.181825 -0.245483 27 6 0 -1.308290 0.528816 -0.551119 28 6 0 -1.344767 1.892585 -0.867227 29 6 0 -2.522476 2.477543 -1.332327 30 6 0 -3.678863 1.708876 -1.482561 31 6 0 -3.649048 0.348719 -1.170864 32 6 0 -2.468643 -0.237870 -0.712418 33 1 0 -2.447262 -1.299066 -0.476699 34 1 0 -4.541841 -0.259144 -1.291767 35 1 0 -4.595256 2.165779 -1.846787 36 1 0 -2.536084 3.535360 -1.582216 37 1 0 -0.439435 2.482378 -0.767060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553621 0.000000 3 O 2.310662 1.425119 0.000000 4 C 2.322783 2.320739 1.433179 0.000000 5 O 1.425179 2.311460 2.295195 1.434037 0.000000 6 C 3.473728 3.268889 2.432997 1.526615 2.397851 7 H 4.320787 3.844816 2.737423 2.165703 3.353474 8 H 3.960419 4.112794 3.376709 2.164838 2.644761 9 H 3.480641 3.100261 2.657527 2.162056 2.658836 10 C 3.280893 3.479929 2.396903 1.526330 2.432516 11 H 3.118476 3.492791 2.656073 2.161339 2.657088 12 H 3.854282 4.324066 3.352275 2.165122 2.734955 13 H 4.124536 3.967002 2.645846 2.164861 3.376888 14 H 2.167425 1.100962 2.082957 2.791604 2.711961 15 C 2.588939 1.509077 2.418791 3.621293 3.671148 16 C 3.382618 2.534041 2.829454 4.049154 4.332774 17 C 4.614603 3.814209 4.202863 5.442619 5.677115 18 C 5.148218 4.315296 5.027847 6.302074 6.366590 19 C 4.667155 3.805462 4.809846 6.038873 5.939411 20 C 3.454449 2.517482 3.667187 4.818699 4.670803 21 H 3.537961 2.711492 4.002126 4.994577 4.689383 22 H 5.476918 4.669088 5.762082 6.960811 6.773252 23 H 6.197915 5.402080 6.084940 7.365108 7.432962 24 H 5.399626 4.683838 4.844870 6.023562 6.362583 25 H 3.411971 2.730524 2.503337 3.569851 4.068298 26 H 1.100934 2.167240 2.710847 2.799548 2.082684 27 C 1.509167 2.588679 3.670544 3.620258 2.419154 28 C 2.533938 3.380735 4.331373 4.043638 2.830745 29 C 3.814296 4.613152 5.676007 5.437013 4.203939 30 C 4.315515 5.147988 6.366185 6.298812 5.028268 31 C 3.805735 4.668190 5.939667 6.038507 4.809611 32 C 2.517874 3.456024 4.671277 4.820085 3.666813 33 H 2.711876 3.540880 4.690550 4.998743 4.001088 34 H 4.669472 5.478710 6.774012 6.961692 5.761585 35 H 5.402300 6.197652 7.432574 7.361458 6.085403 36 H 4.683779 5.397437 6.360979 6.015985 4.846162 37 H 2.730475 3.409403 4.066535 3.561654 2.505500 6 7 8 9 10 6 C 0.000000 7 H 1.094500 0.000000 8 H 1.094711 1.780198 0.000000 9 H 1.094058 1.778537 1.777252 0.000000 10 C 2.546037 2.775272 2.831366 3.486551 0.000000 11 H 3.486333 3.791356 3.801576 4.305936 1.094020 12 H 2.775683 3.075355 2.619281 3.792023 1.094443 13 H 2.830700 2.618069 3.249582 3.800919 1.094715 14 H 3.249384 3.859974 4.093134 2.717174 4.187829 15 C 4.660239 5.063240 5.561101 4.505582 4.468658 16 C 5.258856 5.488342 6.157629 5.350124 4.441376 17 C 6.634274 6.813708 7.548952 6.682128 5.752827 18 C 7.391519 7.645476 8.324379 7.249690 6.844613 19 C 6.981986 7.349562 7.897710 6.654635 6.864819 20 C 5.687917 6.136739 6.578100 5.311882 5.808560 21 H 5.658345 6.200271 6.491732 5.100265 6.182365 22 H 7.816960 8.213356 8.719821 7.383546 7.872580 23 H 8.461785 8.681787 9.400917 8.322892 7.841176 24 H 7.259554 7.346027 8.153309 7.429801 6.083233 25 H 4.852852 4.989376 5.701842 5.158806 3.640002 26 H 4.190114 4.933335 4.644652 4.393238 3.273248 27 C 4.454424 5.421458 4.781396 4.191972 4.669876 28 C 4.419671 5.458664 4.568953 3.947106 5.259720 29 C 5.729020 6.765951 5.806881 5.163553 6.635801 30 C 6.823371 7.843643 6.977967 6.312074 7.399007 31 C 6.848395 7.821092 7.120818 6.469737 6.995605 32 C 5.796235 6.721404 6.150794 5.547113 5.703848 33 H 6.174862 7.012925 6.607320 6.050744 5.679782 34 H 7.857544 8.807107 8.154929 7.502796 7.833693 35 H 7.818663 8.842783 7.931842 7.259384 8.468819 36 H 6.056446 7.083270 6.021380 5.407427 7.256501 37 H 3.615626 4.667712 3.663925 3.095994 4.846621 11 12 13 14 15 11 H 0.000000 12 H 1.778656 0.000000 13 H 1.777442 1.780152 0.000000 14 H 4.399275 4.927187 4.640886 0.000000 15 C 4.213754 5.433127 4.797827 2.148124 0.000000 16 C 3.974255 5.479399 4.595529 3.394683 1.400423 17 C 5.193530 6.789672 5.836503 4.550082 2.425164 18 C 6.341686 7.863848 7.003877 4.804799 2.806964 19 C 6.496140 7.834959 7.140249 4.023280 2.428077 20 C 5.569273 6.730405 6.164942 2.642529 1.400071 21 H 6.069010 7.016008 6.615538 2.416847 2.155072 22 H 7.528761 8.819093 8.172624 4.708189 3.409536 23 H 7.290165 8.864823 7.959534 5.871020 3.893786 24 H 5.438423 7.111514 6.055535 5.498669 3.407260 25 H 3.122071 4.691913 3.695088 3.721256 2.148848 26 H 2.748209 3.882752 4.117456 3.051130 2.689484 27 C 4.524841 5.069631 5.569839 2.689451 3.381302 28 C 5.361047 5.484788 6.156162 3.059095 4.407969 29 C 6.695256 6.810308 7.547822 4.190345 5.437855 30 C 7.269657 7.648596 8.330256 4.868531 5.640150 31 C 6.680537 7.359721 7.911143 4.646192 4.882408 32 C 5.339042 6.149715 6.594326 3.660460 3.703180 33 H 5.132726 6.219423 6.515001 4.002495 3.430880 34 H 7.412939 8.226951 8.737212 5.527755 5.453499 35 H 8.342970 8.684198 9.406141 5.858752 6.629645 36 H 7.438509 7.337288 8.146625 4.837655 6.323450 37 H 5.161569 4.978061 5.692610 2.977359 4.686426 16 17 18 19 20 16 C 0.000000 17 C 1.394738 0.000000 18 C 2.420852 1.396718 0.000000 19 C 2.790343 2.413965 1.395662 0.000000 20 C 2.413816 2.785819 2.418168 1.395649 0.000000 21 H 3.399369 3.873068 3.402346 2.154398 1.087261 22 H 3.877144 3.401382 2.157377 1.086824 2.152735 23 H 3.405790 2.158248 1.086827 2.157308 3.404000 24 H 2.151516 1.087021 2.156827 3.400347 3.872801 25 H 1.085120 2.158491 3.406623 3.875301 3.394194 26 H 3.061689 4.192345 4.868639 4.644475 3.658170 27 C 4.409935 5.439436 5.640076 4.880437 3.700525 28 C 5.574783 6.650463 6.772883 5.853670 4.596257 29 C 6.650914 7.585564 7.504868 6.457858 5.330942 30 C 6.775066 7.506844 7.267081 6.224976 5.323109 31 C 5.857740 6.462035 6.227424 5.321345 4.573068 32 C 4.600920 5.335555 5.326033 4.573744 3.694587 33 H 4.051069 4.623171 4.660033 4.131393 3.484266 34 H 6.303856 6.705158 6.340420 5.495657 5.003459 35 H 7.771424 8.424613 8.075084 6.985499 6.185686 36 H 7.579893 8.551231 8.455658 7.354561 6.199864 37 H 5.834237 7.030438 7.274267 6.394742 5.050042 21 22 23 24 25 21 H 0.000000 22 H 2.476403 0.000000 23 H 4.300748 2.488379 0.000000 24 H 4.960035 4.301836 2.486949 0.000000 25 H 4.291306 4.962055 4.305506 2.484038 0.000000 26 H 3.998681 5.525068 5.858896 4.840818 2.981377 27 C 3.425790 5.450276 6.629651 6.325985 4.689161 28 C 4.043904 6.298455 7.769320 7.580481 5.835261 29 C 4.615636 6.699225 8.422703 8.552369 7.031928 30 C 4.653942 6.335983 8.075226 8.458810 7.277250 31 C 4.127557 5.493768 6.988152 7.359817 6.399224 32 C 3.481291 5.002466 6.188687 6.205392 5.054999 33 H 3.576293 4.641464 5.461311 5.407437 4.523953 34 H 4.639336 5.540993 6.965968 7.551852 6.912943 35 H 5.455226 6.961166 8.815386 9.381848 8.318344 36 H 5.399217 7.544809 9.378706 9.533608 7.935364 37 H 4.517133 6.907390 8.315405 7.934810 5.962263 26 27 28 29 30 26 H 0.000000 27 C 2.148169 0.000000 28 C 3.395137 1.400401 0.000000 29 C 4.550623 2.425298 1.394809 0.000000 30 C 4.805065 2.807088 2.420824 1.396656 0.000000 31 C 4.023091 2.428099 2.790239 2.413945 1.395734 32 C 2.642204 1.400087 2.413691 2.785796 2.418176 33 H 2.415823 2.154982 3.399213 3.873052 3.402399 34 H 4.707880 3.409588 3.877042 3.401314 2.157369 35 H 5.871280 3.893912 3.405856 2.158305 1.086829 36 H 5.499296 3.407337 2.151547 1.087017 2.156830 37 H 3.722056 2.148940 1.085133 2.158382 3.406485 31 32 33 34 35 31 C 0.000000 32 C 1.395570 0.000000 33 H 2.154379 1.087270 0.000000 34 H 1.086828 2.152730 2.476497 0.000000 35 H 2.157288 3.403940 4.300718 2.488203 0.000000 36 H 3.400379 3.872772 4.960013 4.301823 2.487154 37 H 3.875200 3.394175 4.291270 4.961955 4.305450 36 37 36 H 0.000000 37 H 2.483785 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541924 0.560219 0.560638 2 6 0 -0.540270 0.565278 -0.554067 3 8 0 -1.043181 1.895459 -0.460996 4 6 0 0.010702 2.750676 -0.000629 5 8 0 1.053426 1.887546 0.472865 6 6 0 0.568471 3.581380 -1.153616 7 1 0 -0.195438 4.267439 -1.532688 8 1 0 1.431612 4.164901 -0.817636 9 1 0 0.887167 2.925604 -1.969307 10 6 0 -0.534912 3.604575 1.140793 11 1 0 -0.864325 2.963878 1.964125 12 1 0 0.239611 4.283065 1.511700 13 1 0 -1.388409 4.197507 0.796736 14 1 0 -0.039125 0.410646 -1.522086 15 6 0 -1.648314 -0.445186 -0.385206 16 6 0 -2.757363 -0.173663 0.425639 17 6 0 -3.748915 -1.137084 0.609870 18 6 0 -3.642237 -2.384702 -0.008910 19 6 0 -2.540136 -2.661447 -0.819255 20 6 0 -1.551754 -1.694630 -1.009517 21 1 0 -0.697717 -1.911405 -1.646516 22 1 0 -2.452016 -3.626727 -1.310841 23 1 0 -4.416746 -3.133566 0.134378 24 1 0 -4.609295 -0.911651 1.234803 25 1 0 -2.845410 0.803084 0.890071 26 1 0 0.039646 0.405499 1.528023 27 6 0 1.643298 -0.457067 0.388326 28 6 0 2.752164 -0.191363 -0.424656 29 6 0 3.737486 -1.160575 -0.612436 30 6 0 3.624793 -2.408137 0.005253 31 6 0 2.523005 -2.679016 0.818124 32 6 0 1.540926 -1.706554 1.011660 33 1 0 0.687242 -1.918671 1.650711 34 1 0 2.430451 -3.644222 1.309047 35 1 0 4.394305 -3.161641 -0.140624 36 1 0 4.597670 -0.939546 -1.239201 37 1 0 2.845611 0.785546 -0.887722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140306 0.3575638 0.2138626 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2809769320 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000192 0.000090 -0.002900 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -809.099280028 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000010902 -0.000023367 -0.000020763 2 6 0.000025972 -0.000035341 0.000017562 3 8 -0.000027073 0.000036542 0.000039743 4 6 0.000007148 -0.000005379 -0.000091291 5 8 0.000023722 0.000032052 0.000057643 6 6 0.000009500 0.000006080 0.000001465 7 1 -0.000002195 -0.000003851 -0.000001693 8 1 0.000001348 0.000000931 0.000002009 9 1 -0.000003113 -0.000003286 -0.000000784 10 6 0.000004275 -0.000011309 0.000005238 11 1 0.000002270 -0.000002363 -0.000002748 12 1 0.000000502 -0.000000096 -0.000003856 13 1 -0.000003817 -0.000000235 -0.000000190 14 1 -0.000000431 0.000001345 -0.000007909 15 6 -0.000012688 0.000004639 -0.000015345 16 6 0.000008562 0.000036852 -0.000032184 17 6 -0.000030432 -0.000029750 0.000027569 18 6 0.000035786 -0.000033627 -0.000002654 19 6 0.000002661 0.000052157 -0.000015318 20 6 -0.000032874 -0.000032749 0.000030335 21 1 0.000007789 0.000002293 0.000001937 22 1 -0.000001666 -0.000006792 0.000001501 23 1 -0.000006887 0.000002447 -0.000000032 24 1 0.000000810 0.000002730 -0.000003286 25 1 0.000003386 -0.000000846 0.000009181 26 1 -0.000000929 -0.000000640 0.000008077 27 6 0.000011649 0.000022460 -0.000011345 28 6 -0.000022221 0.000022386 -0.000019653 29 6 0.000025041 0.000002135 0.000009237 30 6 -0.000016939 -0.000028222 0.000005927 31 6 -0.000026936 0.000025728 -0.000014501 32 6 0.000027023 -0.000032828 0.000016651 33 1 -0.000003975 0.000003189 0.000000902 34 1 0.000001818 -0.000001286 0.000003489 35 1 0.000004199 0.000006996 -0.000002418 36 1 -0.000002624 0.000000516 -0.000004210 37 1 0.000002241 -0.000009511 0.000011710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091291 RMS 0.000019700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042738 RMS 0.000008889 Search for a local minimum. Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.80D-06 DEPred=-1.44D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 3.8127D+00 9.1461D-02 Trust test= 1.25D+00 RLast= 3.05D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00262 0.00264 0.00331 0.00481 0.00967 Eigenvalues --- 0.01184 0.01860 0.01958 0.02638 0.02737 Eigenvalues --- 0.02810 0.02826 0.02835 0.02846 0.02848 Eigenvalues --- 0.02850 0.02856 0.02859 0.02862 0.02864 Eigenvalues --- 0.02865 0.02867 0.02870 0.02883 0.04621 Eigenvalues --- 0.04920 0.04995 0.05347 0.05580 0.05581 Eigenvalues --- 0.05611 0.05618 0.06151 0.07585 0.08717 Eigenvalues --- 0.09068 0.09279 0.14768 0.15102 0.15797 Eigenvalues --- 0.15869 0.15946 0.15976 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16005 0.16015 0.16030 0.16138 Eigenvalues --- 0.17526 0.19618 0.20274 0.21951 0.22011 Eigenvalues --- 0.22020 0.22065 0.23401 0.23504 0.25129 Eigenvalues --- 0.27690 0.28422 0.28771 0.28861 0.30367 Eigenvalues --- 0.31610 0.31749 0.32043 0.32113 0.32156 Eigenvalues --- 0.32164 0.32216 0.32228 0.32347 0.33170 Eigenvalues --- 0.33190 0.33224 0.33239 0.33247 0.33288 Eigenvalues --- 0.33307 0.33396 0.33784 0.34131 0.34757 Eigenvalues --- 0.38877 0.40328 0.42751 0.49078 0.50384 Eigenvalues --- 0.50456 0.50588 0.51222 0.55941 0.56400 Eigenvalues --- 0.56484 0.56732 0.56781 0.56860 0.62993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.41472039D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18286 -0.09013 -0.10124 0.00731 0.00120 Iteration 1 RMS(Cart)= 0.00088785 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93592 0.00001 -0.00005 0.00004 -0.00001 2.93591 R2 2.69320 0.00002 0.00005 0.00004 0.00009 2.69329 R3 2.08046 0.00000 -0.00001 0.00000 -0.00001 2.08045 R4 2.85191 0.00001 -0.00004 0.00006 0.00003 2.85194 R5 2.69308 0.00000 -0.00009 0.00003 -0.00006 2.69303 R6 2.08052 0.00000 0.00002 -0.00001 0.00000 2.08052 R7 2.85174 0.00001 0.00005 0.00006 0.00011 2.85185 R8 2.70832 0.00004 -0.00001 0.00016 0.00015 2.70847 R9 2.70994 -0.00004 -0.00009 -0.00011 -0.00021 2.70973 R10 2.88488 0.00000 0.00000 0.00001 0.00001 2.88489 R11 2.88435 0.00001 0.00003 0.00005 0.00008 2.88442 R12 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 R13 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R14 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R15 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 R16 2.06820 0.00000 -0.00001 0.00002 0.00001 2.06821 R17 2.06871 0.00000 0.00000 -0.00001 -0.00001 2.06870 R18 2.64642 -0.00001 -0.00011 0.00001 -0.00010 2.64631 R19 2.64575 0.00002 0.00004 0.00005 0.00009 2.64584 R20 2.63567 0.00004 0.00004 0.00007 0.00011 2.63578 R21 2.05058 0.00000 0.00001 -0.00001 0.00000 2.05058 R22 2.63941 -0.00002 -0.00007 -0.00002 -0.00009 2.63932 R23 2.05417 0.00000 0.00000 -0.00001 -0.00001 2.05416 R24 2.63742 0.00003 0.00004 0.00005 0.00010 2.63752 R25 2.05381 0.00000 0.00000 0.00001 0.00000 2.05381 R26 2.63739 -0.00002 -0.00005 -0.00004 -0.00009 2.63730 R27 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R28 2.05463 0.00000 -0.00001 0.00000 0.00000 2.05462 R29 2.64637 0.00000 0.00002 0.00003 0.00006 2.64643 R30 2.64578 0.00001 -0.00008 0.00003 -0.00005 2.64573 R31 2.63581 -0.00001 -0.00005 -0.00002 -0.00008 2.63573 R32 2.05061 0.00000 0.00000 -0.00002 -0.00002 2.05059 R33 2.63930 0.00002 0.00004 0.00004 0.00008 2.63937 R34 2.05416 0.00000 0.00000 0.00000 0.00001 2.05417 R35 2.63755 -0.00001 -0.00006 -0.00002 -0.00008 2.63748 R36 2.05381 0.00000 -0.00001 0.00001 0.00000 2.05381 R37 2.63724 0.00003 0.00003 0.00007 0.00010 2.63734 R38 2.05381 0.00000 0.00000 -0.00001 0.00000 2.05380 R39 2.05464 0.00000 0.00000 -0.00001 -0.00001 2.05463 A1 1.77499 0.00000 -0.00005 -0.00003 -0.00008 1.77491 A2 1.88927 0.00000 0.00001 -0.00003 -0.00002 1.88925 A3 2.01376 0.00001 0.00004 0.00004 0.00008 2.01384 A4 1.92703 0.00000 0.00006 -0.00006 0.00000 1.92703 A5 1.93781 0.00000 -0.00002 0.00005 0.00003 1.93784 A6 1.91617 0.00000 -0.00003 0.00002 -0.00001 1.91616 A7 1.77419 -0.00001 0.00003 0.00003 0.00005 1.77424 A8 1.88949 0.00000 0.00002 -0.00011 -0.00009 1.88940 A9 2.01417 -0.00001 -0.00006 -0.00001 -0.00008 2.01409 A10 1.92746 0.00000 0.00005 -0.00003 0.00002 1.92748 A11 1.93753 0.00001 0.00001 0.00011 0.00012 1.93765 A12 1.91619 0.00001 -0.00004 0.00002 -0.00002 1.91616 A13 1.89490 0.00001 0.00001 0.00018 0.00019 1.89508 A14 1.85624 -0.00001 0.00002 -0.00008 -0.00007 1.85618 A15 1.92919 0.00000 -0.00006 -0.00005 -0.00011 1.92908 A16 1.88724 0.00000 0.00002 0.00002 0.00004 1.88728 A17 1.88728 0.00000 0.00005 -0.00001 0.00005 1.88732 A18 1.92808 0.00001 0.00002 0.00007 0.00009 1.92817 A19 1.97249 0.00000 -0.00005 0.00004 -0.00001 1.97249 A20 1.89645 0.00001 -0.00005 0.00003 -0.00003 1.89643 A21 1.92587 -0.00001 -0.00003 -0.00003 -0.00006 1.92580 A22 1.92445 0.00001 0.00005 0.00002 0.00007 1.92452 A23 1.92129 -0.00001 -0.00001 -0.00004 -0.00005 1.92124 A24 1.89915 0.00000 -0.00001 0.00001 0.00000 1.89915 A25 1.89738 0.00000 0.00001 0.00002 0.00003 1.89741 A26 1.89510 0.00000 0.00000 0.00002 0.00002 1.89511 A27 1.92069 0.00001 0.00002 0.00003 0.00005 1.92074 A28 1.92547 0.00000 -0.00002 0.00002 -0.00001 1.92546 A29 1.92483 0.00000 0.00004 -0.00004 0.00000 1.92483 A30 1.89769 0.00000 -0.00002 -0.00002 -0.00004 1.89765 A31 1.89544 0.00000 -0.00001 -0.00001 -0.00002 1.89542 A32 1.89915 0.00000 0.00000 0.00002 0.00002 1.89916 A33 2.11349 -0.00003 -0.00006 -0.00004 -0.00009 2.11340 A34 2.09095 0.00003 0.00004 0.00008 0.00012 2.09107 A35 2.07811 -0.00001 0.00002 -0.00004 -0.00002 2.07808 A36 2.10083 0.00001 0.00002 0.00002 0.00004 2.10087 A37 2.07898 0.00000 0.00001 0.00003 0.00004 2.07902 A38 2.10313 -0.00001 -0.00003 -0.00005 -0.00008 2.10305 A39 2.09925 -0.00001 -0.00002 -0.00001 -0.00003 2.09922 A40 2.08907 0.00000 0.00000 -0.00002 -0.00002 2.08905 A41 2.09485 0.00001 0.00002 0.00003 0.00005 2.09491 A42 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A43 2.09745 0.00001 0.00000 0.00006 0.00006 2.09751 A44 2.09747 -0.00001 0.00000 -0.00006 -0.00006 2.09741 A45 2.09557 0.00000 0.00001 -0.00001 0.00001 2.09558 A46 2.09759 -0.00001 -0.00002 -0.00005 -0.00006 2.09752 A47 2.08999 0.00001 0.00000 0.00005 0.00006 2.09005 A48 2.10433 0.00001 -0.00003 0.00004 0.00001 2.10433 A49 2.08673 -0.00001 0.00000 -0.00007 -0.00006 2.08667 A50 2.09212 0.00000 0.00003 0.00003 0.00006 2.09218 A51 2.11326 0.00002 0.00007 0.00004 0.00010 2.11337 A52 2.09136 -0.00002 -0.00010 -0.00002 -0.00012 2.09124 A53 2.07794 0.00000 0.00003 -0.00001 0.00002 2.07796 A54 2.10096 0.00000 -0.00004 0.00002 -0.00002 2.10094 A55 2.07914 -0.00001 -0.00003 -0.00008 -0.00011 2.07903 A56 2.10283 0.00001 0.00007 0.00006 0.00014 2.10296 A57 2.09920 0.00000 0.00003 -0.00001 0.00002 2.09922 A58 2.08902 0.00000 -0.00001 0.00004 0.00003 2.08906 A59 2.09496 0.00000 -0.00002 -0.00003 -0.00005 2.09490 A60 2.08820 0.00000 -0.00002 0.00001 0.00000 2.08820 A61 2.09763 -0.00001 -0.00001 -0.00006 -0.00008 2.09756 A62 2.09733 0.00001 0.00003 0.00005 0.00008 2.09741 A63 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A64 2.09746 0.00000 0.00005 0.00001 0.00006 2.09752 A65 2.09010 0.00000 -0.00005 -0.00001 -0.00006 2.09004 A66 2.10444 -0.00001 0.00000 -0.00001 -0.00001 2.10442 A67 2.08655 0.00001 0.00007 0.00001 0.00008 2.08663 A68 2.09220 0.00000 -0.00006 0.00000 -0.00006 2.09213 D1 -0.62172 0.00001 -0.00007 0.00016 0.00009 -0.62163 D2 1.40851 0.00000 0.00000 0.00010 0.00010 1.40862 D3 -2.71987 0.00000 -0.00008 0.00002 -0.00005 -2.71992 D4 1.40832 0.00001 -0.00002 0.00007 0.00004 1.40837 D5 -2.84463 0.00000 0.00006 0.00000 0.00006 -2.84457 D6 -0.68983 0.00000 -0.00002 -0.00007 -0.00010 -0.68992 D7 -2.72055 0.00000 -0.00003 0.00010 0.00007 -2.72048 D8 -0.69031 0.00000 0.00005 0.00003 0.00008 -0.69023 D9 1.46449 0.00000 -0.00003 -0.00004 -0.00007 1.46441 D10 0.50883 0.00001 0.00024 0.00052 0.00077 0.50960 D11 -1.49347 0.00001 0.00023 0.00060 0.00083 -1.49264 D12 2.66026 0.00001 0.00024 0.00058 0.00083 2.66109 D13 1.45830 0.00000 0.00043 0.00021 0.00064 1.45893 D14 -1.64515 0.00000 0.00049 0.00017 0.00066 -1.64449 D15 -0.54907 0.00000 0.00049 0.00018 0.00067 -0.54840 D16 2.63067 0.00000 0.00055 0.00014 0.00070 2.63137 D17 -2.68484 0.00000 0.00044 0.00022 0.00066 -2.68418 D18 0.49490 0.00000 0.00051 0.00018 0.00068 0.49558 D19 0.52133 -0.00001 -0.00012 -0.00073 -0.00085 0.52047 D20 -1.48099 0.00000 -0.00018 -0.00060 -0.00079 -1.48178 D21 2.67262 -0.00002 -0.00018 -0.00068 -0.00085 2.67176 D22 1.46106 0.00000 -0.00090 0.00022 -0.00068 1.46038 D23 -1.64202 0.00000 -0.00094 0.00024 -0.00070 -1.64271 D24 -0.54533 0.00000 -0.00090 0.00012 -0.00079 -0.54612 D25 2.63477 0.00000 -0.00094 0.00014 -0.00080 2.63397 D26 -2.68147 -0.00001 -0.00095 0.00007 -0.00088 -2.68234 D27 0.49864 -0.00001 -0.00099 0.00010 -0.00089 0.49775 D28 -0.22577 0.00001 0.00029 0.00105 0.00134 -0.22443 D29 1.81884 0.00001 0.00033 0.00097 0.00131 1.82014 D30 -2.29678 0.00001 0.00024 0.00101 0.00125 -2.29553 D31 -0.20548 -0.00001 -0.00034 -0.00097 -0.00131 -0.20679 D32 -2.27781 -0.00001 -0.00031 -0.00087 -0.00117 -2.27898 D33 1.83850 -0.00001 -0.00029 -0.00096 -0.00125 1.83725 D34 1.13281 0.00000 -0.00014 -0.00011 -0.00025 1.13256 D35 -3.05191 0.00000 -0.00014 -0.00011 -0.00025 -3.05216 D36 -0.96142 0.00000 -0.00012 -0.00010 -0.00022 -0.96163 D37 -3.12501 -0.00001 -0.00012 -0.00024 -0.00036 -3.12537 D38 -1.02655 -0.00001 -0.00012 -0.00024 -0.00036 -1.02691 D39 1.06395 -0.00001 -0.00010 -0.00023 -0.00033 1.06362 D40 -0.98503 0.00000 -0.00008 -0.00014 -0.00022 -0.98525 D41 1.11344 0.00000 -0.00009 -0.00013 -0.00022 1.11322 D42 -3.07925 0.00000 -0.00007 -0.00012 -0.00018 -3.07944 D43 1.06082 0.00000 0.00002 0.00018 0.00020 1.06102 D44 -3.12840 0.00000 -0.00001 0.00019 0.00018 -3.12822 D45 -1.02996 0.00000 0.00000 0.00019 0.00019 -1.02976 D46 -0.96392 0.00000 -0.00003 0.00023 0.00020 -0.96371 D47 1.13005 0.00000 -0.00005 0.00024 0.00019 1.13024 D48 -3.05469 0.00000 -0.00004 0.00024 0.00020 -3.05449 D49 -3.08099 0.00000 -0.00008 0.00016 0.00008 -3.08091 D50 -0.98702 0.00000 -0.00010 0.00017 0.00006 -0.98696 D51 1.11142 0.00000 -0.00010 0.00017 0.00008 1.11150 D52 -3.10063 0.00000 0.00004 0.00002 0.00005 -3.10058 D53 0.06452 0.00000 -0.00002 0.00015 0.00013 0.06465 D54 0.00273 0.00000 0.00007 0.00000 0.00007 0.00280 D55 -3.11530 0.00001 0.00002 0.00013 0.00014 -3.11516 D56 3.09484 0.00000 -0.00006 0.00001 -0.00005 3.09479 D57 -0.04539 0.00000 -0.00007 -0.00002 -0.00009 -0.04547 D58 -0.00903 0.00000 -0.00010 0.00003 -0.00006 -0.00909 D59 3.13394 0.00000 -0.00010 0.00000 -0.00010 3.13384 D60 0.00447 0.00000 -0.00001 -0.00001 -0.00003 0.00444 D61 -3.13257 0.00000 0.00003 -0.00001 0.00002 -3.13254 D62 3.12217 0.00000 0.00004 -0.00014 -0.00010 3.12207 D63 -0.01487 0.00000 0.00009 -0.00014 -0.00005 -0.01491 D64 -0.00542 0.00000 -0.00002 0.00000 -0.00003 -0.00545 D65 -3.13969 0.00000 0.00005 -0.00004 0.00001 -3.13968 D66 3.13160 0.00000 -0.00007 -0.00001 -0.00008 3.13153 D67 -0.00267 0.00000 0.00001 -0.00005 -0.00004 -0.00271 D68 -0.00085 0.00000 0.00000 0.00004 0.00004 -0.00082 D69 -3.13369 0.00000 0.00002 -0.00003 -0.00001 -3.13370 D70 3.13342 0.00000 -0.00008 0.00007 0.00000 3.13342 D71 0.00059 0.00000 -0.00006 0.00001 -0.00005 0.00054 D72 0.00814 0.00000 0.00006 -0.00005 0.00001 0.00814 D73 -3.13483 0.00000 0.00007 -0.00002 0.00005 -3.13478 D74 3.14101 0.00000 0.00004 0.00001 0.00005 3.14106 D75 -0.00196 0.00000 0.00005 0.00004 0.00009 -0.00187 D76 -3.10053 0.00000 0.00002 -0.00009 -0.00006 -3.10060 D77 0.06518 0.00000 0.00000 -0.00017 -0.00017 0.06502 D78 0.00320 0.00000 -0.00004 -0.00005 -0.00009 0.00311 D79 -3.11427 0.00000 -0.00007 -0.00013 -0.00019 -3.11446 D80 3.09492 0.00000 -0.00002 0.00005 0.00003 3.09495 D81 -0.04556 0.00000 0.00000 0.00008 0.00009 -0.04548 D82 -0.00930 0.00000 0.00004 0.00001 0.00006 -0.00925 D83 3.13340 0.00000 0.00007 0.00004 0.00011 3.13351 D84 0.00416 0.00000 0.00001 0.00004 0.00005 0.00421 D85 -3.13277 0.00000 0.00000 0.00005 0.00005 -3.13272 D86 3.12130 0.00000 0.00003 0.00012 0.00015 3.12145 D87 -0.01563 0.00000 0.00002 0.00013 0.00015 -0.01548 D88 -0.00547 0.00000 0.00002 0.00000 0.00003 -0.00544 D89 -3.13966 0.00000 0.00001 0.00002 0.00003 -3.13964 D90 3.13144 0.00000 0.00004 -0.00001 0.00003 3.13147 D91 -0.00276 0.00000 0.00003 0.00000 0.00003 -0.00273 D92 -0.00061 0.00000 -0.00002 -0.00004 -0.00006 -0.00067 D93 -3.13344 0.00000 0.00005 -0.00006 -0.00001 -3.13346 D94 3.13359 0.00000 -0.00001 -0.00005 -0.00006 3.13353 D95 0.00076 0.00000 0.00006 -0.00008 -0.00001 0.00074 D96 0.00805 0.00000 -0.00001 0.00003 0.00002 0.00807 D97 -3.13465 0.00000 -0.00003 0.00000 -0.00003 -3.13468 D98 3.14093 0.00000 -0.00008 0.00006 -0.00003 3.14090 D99 -0.00178 0.00000 -0.00010 0.00003 -0.00008 -0.00186 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003306 0.001800 NO RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-1.069123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057860 -0.108605 0.003237 2 6 0 0.140677 0.037745 1.537148 3 8 0 1.553747 -0.100941 1.659114 4 6 0 2.165733 0.385370 0.457780 5 8 0 1.110420 0.532772 -0.501770 6 6 0 2.789523 1.758762 0.692822 7 1 0 3.613118 1.684863 1.409862 8 1 0 3.175362 2.165911 -0.247258 9 1 0 2.039320 2.449063 1.089865 10 6 0 3.176313 -0.655951 -0.015703 11 1 0 2.668942 -1.601747 -0.227691 12 1 0 3.676313 -0.313455 -0.927029 13 1 0 3.931726 -0.830533 0.757124 14 1 0 -0.172809 1.051607 1.830287 15 6 0 -0.578545 -0.984099 2.383343 16 6 0 -0.019980 -2.245376 2.624616 17 6 0 -0.719395 -3.195846 3.368179 18 6 0 -1.986801 -2.900056 3.875011 19 6 0 -2.548847 -1.644444 3.639300 20 6 0 -1.845732 -0.690939 2.901629 21 1 0 -2.283889 0.288378 2.725309 22 1 0 -3.531390 -1.402497 4.035860 23 1 0 -2.529626 -3.641228 4.455701 24 1 0 -0.271817 -4.168475 3.555982 25 1 0 0.972392 -2.464896 2.244489 26 1 0 -0.044897 -1.181045 -0.245247 27 6 0 -1.308305 0.529192 -0.551049 28 6 0 -1.345066 1.892822 -0.867855 29 6 0 -2.522878 2.477263 -1.333221 30 6 0 -3.679161 1.708279 -1.482997 31 6 0 -3.649087 0.348346 -1.170532 32 6 0 -2.468499 -0.237796 -0.711827 33 1 0 -2.446988 -1.298847 -0.475492 34 1 0 -4.541738 -0.259803 -1.291035 35 1 0 -4.595605 2.164879 -1.847472 36 1 0 -2.536746 3.534939 -1.583705 37 1 0 -0.439823 2.482764 -0.767871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553615 0.000000 3 O 2.310686 1.425088 0.000000 4 C 2.322711 2.320933 1.433259 0.000000 5 O 1.425228 2.311415 2.295115 1.433928 0.000000 6 C 3.474217 3.269736 2.432974 1.526619 2.397810 7 H 4.321019 3.845393 2.737195 2.165656 3.353379 8 H 3.961047 4.113698 3.376760 2.164891 2.644977 9 H 3.481463 3.101510 2.657508 2.162022 2.658633 10 C 3.280217 3.479605 2.397034 1.526371 2.432538 11 H 3.117411 3.492093 2.656334 2.161416 2.657119 12 H 3.853752 4.323914 3.352400 2.165157 2.735097 13 H 4.123873 3.966660 2.645879 2.164892 3.376860 14 H 2.167353 1.100963 2.082946 2.792208 2.711891 15 C 2.588921 1.509136 2.418914 3.621367 3.671155 16 C 3.382138 2.533977 2.829737 4.048870 4.332459 17 C 4.614274 3.814250 4.203155 5.442379 5.676911 18 C 5.148169 4.315372 5.027993 6.301986 6.366576 19 C 4.667417 3.805567 4.809866 6.038997 5.939610 20 C 3.454892 2.517660 3.667206 4.818993 4.671127 21 H 3.538711 2.711653 4.001973 4.995020 4.689893 22 H 5.477374 4.669254 5.762082 6.961059 6.773607 23 H 6.197862 5.402158 6.085102 7.365002 7.432949 24 H 5.399105 4.683816 4.845165 6.023123 6.362205 25 H 3.411267 2.730438 2.503781 3.569370 4.067800 26 H 1.100927 2.167215 2.710882 2.799069 2.082721 27 C 1.509181 2.588752 3.670590 3.620409 2.419229 28 C 2.534050 3.381240 4.331718 4.044185 2.830753 29 C 3.814334 4.613545 5.676274 5.437534 4.203952 30 C 4.315527 5.148118 6.366275 6.299166 5.028390 31 C 3.805713 4.668010 5.939549 6.038618 4.809799 32 C 2.517774 3.455664 4.671033 4.820002 3.666955 33 H 2.711787 3.540227 4.690139 4.998478 4.001333 34 H 4.669386 5.478336 6.773740 6.961665 5.761771 35 H 5.402312 6.197800 7.432672 7.361829 6.085508 36 H 4.683873 5.398026 6.361418 6.016707 4.846175 37 H 2.730512 3.410017 4.066954 3.562332 2.505301 6 7 8 9 10 6 C 0.000000 7 H 1.094493 0.000000 8 H 1.094711 1.780192 0.000000 9 H 1.094058 1.778550 1.777263 0.000000 10 C 2.546067 2.775328 2.831347 3.486567 0.000000 11 H 3.486389 3.791418 3.801590 4.305977 1.094026 12 H 2.775680 3.075440 2.619217 3.791980 1.094449 13 H 2.830761 2.618166 3.249545 3.801008 1.094710 14 H 3.251047 3.861478 4.094889 2.719305 4.188085 15 C 4.661012 5.063701 5.561874 4.506984 4.467893 16 C 5.259113 5.488334 6.157704 5.351069 4.440028 17 C 6.634620 6.813736 7.549102 6.683279 5.751370 18 C 7.392170 7.645753 8.324965 7.251190 6.843347 19 C 6.982961 7.350136 7.898779 6.656403 6.863937 20 C 5.689065 6.137496 6.579397 5.313731 5.808011 21 H 5.659730 6.201231 6.493435 5.102290 6.182128 22 H 7.818147 8.214114 8.721190 7.385541 7.871835 23 H 8.462417 8.682033 9.401466 8.324408 7.839839 24 H 7.259589 7.345756 8.153044 7.430673 6.081477 25 H 4.852723 4.989042 5.701425 5.159310 3.638408 26 H 4.190033 4.932939 4.644586 4.393651 3.271790 27 C 4.455475 5.422283 4.782719 4.193458 4.669364 28 C 4.421370 5.460296 4.570993 3.949194 5.259779 29 C 5.730856 6.767781 5.809147 5.165829 6.635787 30 C 6.824999 7.845159 6.980040 6.314222 7.398652 31 C 6.849604 7.822042 7.122435 6.471505 6.994879 32 C 5.797075 6.721923 6.151975 5.548489 5.702924 33 H 6.175353 7.012986 6.608135 6.051787 5.678577 34 H 7.858606 8.807852 8.156420 7.504463 7.832734 35 H 7.820367 8.844421 7.934016 7.261607 8.468481 36 H 6.058591 7.085553 6.023994 5.409943 7.256806 37 H 3.617524 4.669636 3.666196 3.098140 4.847033 11 12 13 14 15 11 H 0.000000 12 H 1.778641 0.000000 13 H 1.777429 1.780162 0.000000 14 H 4.398990 4.927669 4.641264 0.000000 15 C 4.212501 5.432508 4.796948 2.148160 0.000000 16 C 3.972432 5.478055 4.594049 3.394763 1.400367 17 C 5.191557 6.788169 5.834829 4.550244 2.425194 18 C 6.339851 7.862629 7.002364 4.804904 2.806982 19 C 6.494672 7.834252 7.139133 4.023280 2.428080 20 C 5.568169 6.730089 6.164204 2.642521 1.400117 21 H 6.068222 7.016108 6.615102 2.416659 2.155072 22 H 7.527396 8.818575 8.171619 4.708211 3.409570 23 H 7.288261 8.863494 7.957923 5.871124 3.893805 24 H 5.436207 7.109592 6.053531 5.498826 3.407260 25 H 3.120093 4.690246 3.693379 3.721403 2.148824 26 H 2.746310 3.881358 4.115961 3.051056 2.689434 27 C 4.523711 5.069303 5.569389 2.689429 3.381310 28 C 5.360418 5.485016 6.156440 3.059706 4.408460 29 C 6.694440 6.810512 7.548044 4.190836 5.438227 30 C 7.268458 7.648497 8.330024 4.868631 5.640151 31 C 6.679020 7.359264 7.910395 4.645859 4.881974 32 C 5.337420 6.149044 6.593332 3.659931 3.702563 33 H 5.130877 6.218496 6.513575 4.001642 3.429735 34 H 7.411169 8.226284 8.736148 5.527205 5.452757 35 H 8.341751 8.684122 9.405944 5.858874 6.629678 36 H 7.437977 7.337811 8.147267 4.838437 6.324060 37 H 5.161342 4.978629 5.693328 2.978243 4.687061 16 17 18 19 20 16 C 0.000000 17 C 1.394797 0.000000 18 C 2.420842 1.396670 0.000000 19 C 2.790318 2.413970 1.395713 0.000000 20 C 2.413790 2.785833 2.418175 1.395601 0.000000 21 H 3.399314 3.873079 3.402380 2.154388 1.087259 22 H 3.877120 3.401355 2.157385 1.086825 2.152728 23 H 3.405818 2.158242 1.086829 2.157319 3.403977 24 H 2.151552 1.087016 2.156812 3.400374 3.872809 25 H 1.085121 2.158497 3.406580 3.875276 3.394198 26 H 3.060970 4.191804 4.868523 4.644805 3.658695 27 C 4.409406 5.439032 5.640044 4.880846 3.701153 28 C 5.574755 6.650564 6.773351 5.854553 4.597337 29 C 6.650737 7.585505 7.505239 6.458724 5.331978 30 C 6.774472 7.506301 7.266985 6.225455 5.323782 31 C 5.856703 6.460983 6.226782 5.321299 4.573259 32 C 4.599726 5.334405 5.325292 4.573557 3.694624 33 H 4.049315 4.621362 4.658595 4.130535 3.483677 34 H 6.302469 6.703651 6.339295 5.495184 5.003275 35 H 7.770860 8.424096 8.075038 6.986045 6.186393 36 H 7.579982 8.551455 8.456310 7.355674 6.201110 37 H 5.834428 7.030767 7.274905 6.395701 5.051159 21 22 23 24 25 21 H 0.000000 22 H 2.476462 0.000000 23 H 4.300750 2.488316 0.000000 24 H 4.960040 4.301830 2.487003 0.000000 25 H 4.291279 4.962032 4.305502 2.484000 0.000000 26 H 3.999562 5.525628 5.858780 4.839998 2.980258 27 C 3.426991 5.450987 6.629598 6.325353 4.688408 28 C 4.045548 6.299649 7.769759 7.580339 5.834981 29 C 4.617358 6.700498 8.423040 8.552042 7.031491 30 C 4.655398 6.336919 8.075072 8.457987 7.276433 31 C 4.128551 5.494163 6.987446 7.358503 6.398029 32 C 3.482074 5.002679 6.187927 6.204019 5.053663 33 H 3.576452 4.641009 5.459876 5.405453 4.522181 34 H 4.639979 5.540971 6.964740 7.550068 6.911439 35 H 5.456703 6.962207 8.815279 9.381036 8.317545 36 H 5.401083 7.546331 9.379332 9.533566 7.935184 37 H 4.518652 6.908609 8.316025 7.934918 5.962215 26 27 28 29 30 26 H 0.000000 27 C 2.148168 0.000000 28 C 3.395105 1.400430 0.000000 29 C 4.550527 2.425276 1.394769 0.000000 30 C 4.805007 2.807086 2.420838 1.396696 0.000000 31 C 4.023106 2.428112 2.790258 2.413940 1.395692 32 C 2.642208 1.400061 2.413707 2.785792 2.418184 33 H 2.415975 2.155002 3.399255 3.873044 3.402370 34 H 4.707860 3.409572 3.877060 3.401339 2.157368 35 H 5.871224 3.893909 3.405829 2.158294 1.086828 36 H 5.499208 3.407339 2.151532 1.087020 2.156836 37 H 3.721908 2.148887 1.085123 2.158418 3.406544 31 32 33 34 35 31 C 0.000000 32 C 1.395623 0.000000 33 H 2.154384 1.087265 0.000000 34 H 1.086827 2.152740 2.476429 0.000000 35 H 2.157298 3.403986 4.300730 2.488294 0.000000 36 H 3.400352 3.872771 4.960008 4.301827 2.487074 37 H 3.875210 3.394129 4.291244 4.961964 4.305474 36 37 36 H 0.000000 37 H 2.483897 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541997 0.560383 0.560112 2 6 0 -0.540212 0.565195 -0.554572 3 8 0 -1.043160 1.895354 -0.461845 4 6 0 0.010266 2.750786 -0.000587 5 8 0 1.053354 1.887797 0.472030 6 6 0 0.567507 3.582841 -1.152861 7 1 0 -0.196942 4.268568 -1.531426 8 1 0 1.430161 4.166804 -0.816399 9 1 0 0.886758 2.927917 -1.969020 10 6 0 -0.535877 3.603387 1.141606 11 1 0 -0.864823 2.961825 1.964458 12 1 0 0.238221 4.282083 1.513041 13 1 0 -1.389789 4.196025 0.798090 14 1 0 -0.038996 0.410332 -1.522518 15 6 0 -1.648145 -0.445437 -0.385464 16 6 0 -2.756691 -0.174153 0.426053 17 6 0 -3.748185 -1.137649 0.610649 18 6 0 -3.641864 -2.385059 -0.008504 19 6 0 -2.540219 -2.661577 -0.819634 20 6 0 -1.551984 -1.694742 -1.010219 21 1 0 -0.698342 -1.911263 -1.647828 22 1 0 -2.452437 -3.626749 -1.311494 23 1 0 -4.416255 -3.134007 0.135000 24 1 0 -4.608194 -0.912325 1.236123 25 1 0 -2.844566 0.802488 0.890745 26 1 0 0.039723 0.405831 1.527519 27 6 0 1.643479 -0.456851 0.388058 28 6 0 2.752798 -0.191050 -0.424326 29 6 0 3.738149 -1.160249 -0.611718 30 6 0 3.625071 -2.407958 0.005692 31 6 0 2.522840 -2.678951 0.817852 32 6 0 1.540674 -1.706437 1.011062 33 1 0 0.686628 -1.918722 1.649566 34 1 0 2.429915 -3.644228 1.308562 35 1 0 4.394694 -3.161398 -0.139929 36 1 0 4.598710 -0.939181 -1.237958 37 1 0 2.846356 0.785921 -0.887216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140043 0.3575689 0.2138590 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2692628934 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000000 -0.000066 Ang= -0.01 deg. 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(RB3LYP) = -809.099280206 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000016599 -0.000006004 -0.000027720 2 6 -0.000017675 -0.000018614 0.000012351 3 8 0.000000964 0.000015634 0.000054969 4 6 -0.000003082 -0.000008156 -0.000061004 5 8 -0.000018020 0.000029763 0.000026549 6 6 0.000002064 -0.000002590 0.000001234 7 1 -0.000000348 -0.000001638 -0.000000380 8 1 0.000000151 -0.000002114 0.000000086 9 1 -0.000001374 -0.000004352 -0.000000589 10 6 -0.000006505 -0.000006136 0.000006085 11 1 0.000001427 0.000000091 -0.000000863 12 1 0.000001057 0.000000143 -0.000001630 13 1 -0.000001668 0.000000593 0.000001526 14 1 0.000004144 0.000001464 0.000000425 15 6 -0.000011285 0.000036208 -0.000017838 16 6 0.000006762 -0.000021247 -0.000002933 17 6 0.000006713 -0.000003285 0.000001952 18 6 0.000001093 -0.000003785 0.000003335 19 6 -0.000000917 0.000007094 0.000000599 20 6 0.000007832 -0.000008896 -0.000001403 21 1 0.000001280 0.000002004 0.000000181 22 1 0.000000734 -0.000001596 0.000001140 23 1 -0.000003371 0.000000505 -0.000001880 24 1 -0.000000219 -0.000000775 -0.000003002 25 1 0.000003749 0.000000851 0.000005083 26 1 -0.000000747 -0.000003082 0.000002155 27 6 0.000024146 0.000022356 -0.000002154 28 6 0.000003908 -0.000018350 0.000002280 29 6 -0.000009918 0.000007352 -0.000001768 30 6 0.000005683 0.000008622 0.000002231 31 6 0.000002644 -0.000012813 -0.000001329 32 6 -0.000020940 -0.000015783 -0.000000631 33 1 0.000002629 0.000000934 -0.000001213 34 1 -0.000001721 0.000002472 0.000003316 35 1 0.000000420 0.000001349 -0.000000984 36 1 0.000000141 -0.000000957 -0.000001737 37 1 0.000003649 0.000002738 0.000003561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061004 RMS 0.000012131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031429 RMS 0.000005488 Search for a local minimum. Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.79D-07 DEPred=-1.07D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.69D-03 DXMaxT set to 2.27D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00251 0.00262 0.00308 0.00437 0.00485 Eigenvalues --- 0.00974 0.01860 0.01957 0.02641 0.02680 Eigenvalues --- 0.02824 0.02828 0.02843 0.02846 0.02848 Eigenvalues --- 0.02852 0.02857 0.02858 0.02863 0.02864 Eigenvalues --- 0.02866 0.02869 0.02872 0.02878 0.04631 Eigenvalues --- 0.04890 0.05052 0.05350 0.05580 0.05581 Eigenvalues --- 0.05612 0.05618 0.06192 0.07586 0.08677 Eigenvalues --- 0.09077 0.09446 0.14865 0.15461 0.15794 Eigenvalues --- 0.15879 0.15945 0.15962 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16008 0.16027 0.16090 0.16150 Eigenvalues --- 0.17614 0.20129 0.20365 0.21982 0.21992 Eigenvalues --- 0.22021 0.22068 0.23280 0.23511 0.24982 Eigenvalues --- 0.27679 0.28674 0.28770 0.29790 0.30397 Eigenvalues --- 0.31619 0.31863 0.32113 0.32153 0.32164 Eigenvalues --- 0.32208 0.32219 0.32255 0.32862 0.33175 Eigenvalues --- 0.33190 0.33228 0.33242 0.33248 0.33298 Eigenvalues --- 0.33335 0.33450 0.33853 0.34261 0.38421 Eigenvalues --- 0.38941 0.39433 0.43271 0.50167 0.50457 Eigenvalues --- 0.50460 0.50752 0.53857 0.56193 0.56403 Eigenvalues --- 0.56505 0.56760 0.56839 0.56904 0.62813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.63333359D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.97116 -0.83387 -0.14647 -0.03192 0.04109 Iteration 1 RMS(Cart)= 0.00160840 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93591 0.00001 0.00001 0.00004 0.00005 2.93596 R2 2.69329 -0.00002 0.00006 -0.00004 0.00002 2.69331 R3 2.08045 0.00000 -0.00003 0.00003 0.00000 2.08045 R4 2.85194 -0.00001 -0.00001 -0.00004 -0.00005 2.85189 R5 2.69303 0.00000 -0.00006 -0.00003 -0.00008 2.69294 R6 2.08052 0.00000 0.00001 0.00000 0.00001 2.08053 R7 2.85185 -0.00002 0.00009 -0.00008 0.00002 2.85187 R8 2.70847 0.00003 0.00016 0.00013 0.00030 2.70876 R9 2.70973 -0.00001 -0.00021 -0.00013 -0.00034 2.70939 R10 2.88489 -0.00001 0.00001 -0.00007 -0.00006 2.88483 R11 2.88442 0.00000 0.00008 0.00000 0.00008 2.88450 R12 2.06829 0.00000 -0.00001 0.00000 -0.00002 2.06828 R13 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R14 2.06747 0.00000 0.00000 -0.00001 -0.00001 2.06746 R15 2.06741 0.00000 0.00001 0.00000 0.00001 2.06742 R16 2.06821 0.00000 0.00001 0.00001 0.00001 2.06822 R17 2.06870 0.00000 -0.00001 0.00000 -0.00001 2.06869 R18 2.64631 0.00002 -0.00010 0.00001 -0.00009 2.64622 R19 2.64584 -0.00001 0.00009 -0.00001 0.00008 2.64591 R20 2.63578 0.00000 0.00013 0.00000 0.00013 2.63591 R21 2.05058 0.00000 0.00001 0.00000 0.00001 2.05059 R22 2.63932 0.00001 -0.00009 -0.00001 -0.00010 2.63922 R23 2.05416 0.00000 -0.00001 0.00000 -0.00001 2.05415 R24 2.63752 0.00001 0.00012 0.00001 0.00012 2.63764 R25 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R26 2.63730 0.00000 -0.00009 -0.00002 -0.00012 2.63718 R27 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R28 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R29 2.64643 -0.00001 0.00004 0.00001 0.00005 2.64648 R30 2.64573 0.00002 -0.00003 -0.00001 -0.00004 2.64569 R31 2.63573 0.00001 -0.00007 -0.00002 -0.00009 2.63564 R32 2.05059 0.00000 0.00000 -0.00001 0.00000 2.05058 R33 2.63937 0.00000 0.00008 0.00000 0.00009 2.63946 R34 2.05417 0.00000 0.00001 -0.00001 0.00000 2.05417 R35 2.63748 0.00001 -0.00007 -0.00001 -0.00008 2.63739 R36 2.05381 0.00000 -0.00001 0.00001 0.00000 2.05381 R37 2.63734 0.00000 0.00011 0.00000 0.00011 2.63745 R38 2.05380 0.00000 0.00000 -0.00001 -0.00001 2.05380 R39 2.05463 0.00000 -0.00002 0.00001 -0.00001 2.05462 A1 1.77491 0.00000 -0.00011 -0.00004 -0.00015 1.77476 A2 1.88925 0.00000 -0.00001 0.00004 0.00003 1.88928 A3 2.01384 0.00000 0.00006 0.00001 0.00007 2.01391 A4 1.92703 0.00000 0.00008 0.00001 0.00009 1.92712 A5 1.93784 -0.00001 0.00002 -0.00009 -0.00007 1.93778 A6 1.91616 0.00000 -0.00004 0.00006 0.00002 1.91618 A7 1.77424 0.00000 0.00006 0.00010 0.00016 1.77440 A8 1.88940 0.00000 -0.00011 0.00002 -0.00009 1.88931 A9 2.01409 0.00000 -0.00009 -0.00007 -0.00016 2.01393 A10 1.92748 0.00000 0.00003 -0.00002 0.00001 1.92749 A11 1.93765 -0.00001 0.00010 -0.00004 0.00006 1.93771 A12 1.91616 0.00001 0.00001 0.00002 0.00003 1.91619 A13 1.89508 -0.00001 0.00015 0.00006 0.00021 1.89529 A14 1.85618 0.00001 -0.00005 0.00008 0.00003 1.85621 A15 1.92908 0.00000 -0.00013 -0.00010 -0.00022 1.92886 A16 1.88728 0.00000 0.00004 -0.00006 -0.00002 1.88726 A17 1.88732 0.00000 0.00005 0.00001 0.00005 1.88738 A18 1.92817 0.00000 0.00010 0.00009 0.00019 1.92836 A19 1.97249 0.00000 -0.00001 -0.00001 -0.00003 1.97246 A20 1.89643 0.00000 -0.00004 -0.00014 -0.00019 1.89624 A21 1.92580 0.00000 -0.00008 -0.00001 -0.00008 1.92572 A22 1.92452 0.00000 0.00008 -0.00002 0.00007 1.92459 A23 1.92124 -0.00001 -0.00007 -0.00003 -0.00011 1.92113 A24 1.89915 0.00000 0.00000 0.00001 0.00001 1.89916 A25 1.89741 0.00000 0.00004 0.00002 0.00006 1.89747 A26 1.89511 0.00000 0.00003 0.00003 0.00006 1.89517 A27 1.92074 0.00000 0.00005 0.00004 0.00009 1.92083 A28 1.92546 0.00000 -0.00003 0.00003 0.00001 1.92547 A29 1.92483 0.00000 0.00001 -0.00004 -0.00003 1.92479 A30 1.89765 0.00000 -0.00004 -0.00001 -0.00005 1.89760 A31 1.89542 0.00000 -0.00002 -0.00002 -0.00003 1.89538 A32 1.89916 0.00000 0.00002 0.00000 0.00002 1.89918 A33 2.11340 -0.00001 -0.00017 0.00004 -0.00013 2.11327 A34 2.09107 0.00001 0.00019 -0.00005 0.00014 2.09121 A35 2.07808 0.00000 -0.00002 0.00001 -0.00001 2.07807 A36 2.10087 0.00000 0.00006 -0.00002 0.00004 2.10090 A37 2.07902 0.00000 0.00003 0.00002 0.00005 2.07907 A38 2.10305 0.00000 -0.00009 0.00000 -0.00009 2.10296 A39 2.09922 0.00000 -0.00006 0.00001 -0.00004 2.09918 A40 2.08905 0.00000 -0.00001 -0.00003 -0.00003 2.08902 A41 2.09491 0.00000 0.00006 0.00001 0.00008 2.09498 A42 2.08824 0.00000 0.00001 0.00000 0.00001 2.08825 A43 2.09751 0.00000 0.00005 0.00003 0.00009 2.09760 A44 2.09741 0.00000 -0.00006 -0.00003 -0.00010 2.09731 A45 2.09558 0.00000 0.00002 0.00000 0.00002 2.09559 A46 2.09752 0.00000 -0.00007 -0.00002 -0.00009 2.09744 A47 2.09005 0.00000 0.00006 0.00002 0.00007 2.09012 A48 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A49 2.08667 0.00000 -0.00007 0.00000 -0.00008 2.08659 A50 2.09218 0.00000 0.00008 0.00000 0.00008 2.09226 A51 2.11337 0.00000 0.00014 -0.00007 0.00008 2.11344 A52 2.09124 0.00000 -0.00019 0.00006 -0.00013 2.09111 A53 2.07796 0.00000 0.00004 0.00000 0.00005 2.07801 A54 2.10094 0.00000 -0.00004 0.00001 -0.00003 2.10092 A55 2.07903 0.00000 -0.00015 0.00002 -0.00012 2.07891 A56 2.10296 0.00000 0.00019 -0.00004 0.00015 2.10311 A57 2.09922 0.00000 0.00003 -0.00003 0.00001 2.09922 A58 2.08906 0.00000 0.00002 0.00003 0.00005 2.08911 A59 2.09490 0.00000 -0.00005 -0.00001 -0.00006 2.09484 A60 2.08820 0.00000 0.00000 0.00002 0.00002 2.08821 A61 2.09756 0.00000 -0.00009 -0.00002 -0.00011 2.09745 A62 2.09741 0.00000 0.00009 0.00000 0.00009 2.09750 A63 2.09559 0.00000 -0.00001 0.00000 -0.00001 2.09558 A64 2.09752 0.00000 0.00007 0.00000 0.00007 2.09759 A65 2.09004 0.00000 -0.00006 0.00000 -0.00006 2.08998 A66 2.10442 -0.00001 -0.00002 -0.00001 -0.00004 2.10438 A67 2.08663 0.00000 0.00010 -0.00001 0.00009 2.08672 A68 2.09213 0.00001 -0.00007 0.00002 -0.00005 2.09208 D1 -0.62163 0.00000 0.00001 0.00003 0.00004 -0.62160 D2 1.40862 -0.00001 0.00003 0.00005 0.00009 1.40870 D3 -2.71992 0.00000 -0.00011 0.00004 -0.00006 -2.71999 D4 1.40837 0.00000 0.00004 0.00004 0.00008 1.40844 D5 -2.84457 0.00000 0.00006 0.00006 0.00013 -2.84444 D6 -0.68992 0.00000 -0.00007 0.00005 -0.00002 -0.68995 D7 -2.72048 0.00000 0.00002 0.00016 0.00018 -2.72030 D8 -0.69023 0.00000 0.00004 0.00019 0.00023 -0.69000 D9 1.46441 0.00001 -0.00010 0.00018 0.00008 1.46450 D10 0.50960 0.00001 0.00088 0.00085 0.00173 0.51132 D11 -1.49264 0.00001 0.00092 0.00082 0.00173 -1.49091 D12 2.66109 0.00001 0.00090 0.00079 0.00169 2.66277 D13 1.45893 0.00000 0.00046 0.00000 0.00046 1.45940 D14 -1.64449 0.00000 0.00053 0.00002 0.00056 -1.64393 D15 -0.54840 0.00000 0.00054 0.00011 0.00066 -0.54774 D16 2.63137 0.00000 0.00062 0.00013 0.00075 2.63212 D17 -2.68418 0.00000 0.00046 0.00011 0.00057 -2.68361 D18 0.49558 0.00000 0.00053 0.00014 0.00067 0.49625 D19 0.52047 -0.00001 -0.00085 -0.00095 -0.00179 0.51868 D20 -1.48178 -0.00001 -0.00077 -0.00101 -0.00178 -1.48355 D21 2.67176 -0.00001 -0.00087 -0.00098 -0.00186 2.66990 D22 1.46038 0.00000 -0.00090 0.00026 -0.00064 1.45974 D23 -1.64271 0.00000 -0.00092 0.00027 -0.00065 -1.64337 D24 -0.54612 0.00000 -0.00098 0.00020 -0.00078 -0.54690 D25 2.63397 0.00000 -0.00101 0.00021 -0.00080 2.63317 D26 -2.68234 0.00000 -0.00110 0.00025 -0.00086 -2.68320 D27 0.49775 0.00000 -0.00113 0.00026 -0.00087 0.49688 D28 -0.22443 0.00001 0.00141 0.00148 0.00288 -0.22154 D29 1.82014 0.00001 0.00137 0.00148 0.00285 1.82299 D30 -2.29553 0.00001 0.00130 0.00136 0.00266 -2.29287 D31 -0.20679 -0.00001 -0.00142 -0.00144 -0.00287 -0.20965 D32 -2.27898 -0.00001 -0.00128 -0.00137 -0.00265 -2.28163 D33 1.83725 -0.00001 -0.00136 -0.00142 -0.00277 1.83448 D34 1.13256 0.00000 -0.00022 -0.00027 -0.00049 1.13207 D35 -3.05216 0.00000 -0.00021 -0.00028 -0.00049 -3.05265 D36 -0.96163 0.00000 -0.00017 -0.00027 -0.00044 -0.96207 D37 -3.12537 0.00000 -0.00031 -0.00023 -0.00055 -3.12592 D38 -1.02691 0.00000 -0.00031 -0.00023 -0.00054 -1.02745 D39 1.06362 0.00000 -0.00027 -0.00023 -0.00050 1.06312 D40 -0.98525 0.00000 -0.00016 -0.00012 -0.00029 -0.98553 D41 1.11322 0.00000 -0.00016 -0.00012 -0.00028 1.11294 D42 -3.07944 0.00000 -0.00012 -0.00012 -0.00024 -3.07967 D43 1.06102 0.00000 0.00024 0.00024 0.00049 1.06150 D44 -3.12822 0.00000 0.00021 0.00027 0.00048 -3.12773 D45 -1.02976 0.00000 0.00023 0.00027 0.00049 -1.02927 D46 -0.96371 0.00000 0.00022 0.00013 0.00036 -0.96335 D47 1.13024 0.00000 0.00019 0.00017 0.00036 1.13059 D48 -3.05449 0.00000 0.00021 0.00016 0.00037 -3.05413 D49 -3.08091 0.00000 0.00010 0.00007 0.00017 -3.08074 D50 -0.98696 0.00000 0.00007 0.00010 0.00017 -0.98679 D51 1.11150 0.00000 0.00008 0.00009 0.00018 1.11168 D52 -3.10058 0.00000 0.00008 0.00001 0.00009 -3.10049 D53 0.06465 0.00000 0.00023 0.00002 0.00025 0.06490 D54 0.00280 0.00000 0.00011 0.00000 0.00011 0.00291 D55 -3.11516 0.00000 0.00026 0.00001 0.00027 -3.11489 D56 3.09479 0.00000 -0.00008 0.00002 -0.00006 3.09473 D57 -0.04547 0.00000 -0.00013 -0.00001 -0.00014 -0.04561 D58 -0.00909 0.00000 -0.00011 0.00003 -0.00007 -0.00916 D59 3.13384 0.00000 -0.00015 0.00000 -0.00015 3.13369 D60 0.00444 0.00000 -0.00003 -0.00002 -0.00005 0.00440 D61 -3.13254 0.00000 0.00003 -0.00006 -0.00002 -3.13256 D62 3.12207 0.00000 -0.00018 -0.00003 -0.00021 3.12186 D63 -0.01491 0.00000 -0.00011 -0.00007 -0.00018 -0.01510 D64 -0.00545 0.00000 -0.00006 0.00001 -0.00005 -0.00549 D65 -3.13968 0.00000 0.00001 -0.00003 -0.00002 -3.13970 D66 3.13153 0.00000 -0.00013 0.00005 -0.00008 3.13145 D67 -0.00271 0.00000 -0.00006 0.00000 -0.00005 -0.00276 D68 -0.00082 0.00000 0.00007 0.00002 0.00008 -0.00073 D69 -3.13370 0.00000 0.00001 0.00001 0.00002 -3.13368 D70 3.13342 0.00000 0.00000 0.00006 0.00006 3.13348 D71 0.00054 0.00000 -0.00006 0.00006 0.00000 0.00054 D72 0.00814 0.00000 0.00002 -0.00004 -0.00002 0.00812 D73 -3.13478 0.00000 0.00006 -0.00001 0.00005 -3.13473 D74 3.14106 0.00000 0.00008 -0.00004 0.00004 3.14110 D75 -0.00187 0.00000 0.00012 0.00000 0.00012 -0.00175 D76 -3.10060 0.00000 -0.00003 0.00002 -0.00002 -3.10061 D77 0.06502 0.00000 -0.00018 0.00004 -0.00014 0.06488 D78 0.00311 0.00000 -0.00011 -0.00001 -0.00012 0.00300 D79 -3.11446 0.00000 -0.00025 0.00001 -0.00024 -3.11470 D80 3.09495 0.00000 -0.00001 -0.00002 -0.00003 3.09492 D81 -0.04548 0.00000 0.00003 -0.00001 0.00002 -0.04546 D82 -0.00925 0.00000 0.00006 0.00000 0.00006 -0.00919 D83 3.13351 0.00000 0.00010 0.00002 0.00011 3.13362 D84 0.00421 0.00000 0.00007 0.00001 0.00008 0.00428 D85 -3.13272 0.00000 0.00008 0.00002 0.00009 -3.13262 D86 3.12145 0.00000 0.00021 -0.00001 0.00020 3.12165 D87 -0.01548 0.00000 0.00022 0.00000 0.00022 -0.01526 D88 -0.00544 0.00000 0.00003 -0.00001 0.00002 -0.00542 D89 -3.13964 0.00000 0.00005 -0.00002 0.00003 -3.13961 D90 3.13147 0.00000 0.00002 -0.00002 0.00000 3.13147 D91 -0.00273 0.00000 0.00004 -0.00003 0.00001 -0.00272 D92 -0.00067 0.00000 -0.00008 0.00001 -0.00008 -0.00074 D93 -3.13346 0.00000 -0.00001 -0.00006 -0.00007 -3.13353 D94 3.13353 0.00000 -0.00010 0.00001 -0.00009 3.13344 D95 0.00074 0.00000 -0.00003 -0.00005 -0.00008 0.00066 D96 0.00807 0.00000 0.00004 0.00000 0.00004 0.00811 D97 -3.13468 0.00000 0.00000 -0.00002 -0.00002 -3.13470 D98 3.14090 0.00000 -0.00003 0.00006 0.00003 3.14093 D99 -0.00186 0.00000 -0.00007 0.00005 -0.00002 -0.00188 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007144 0.001800 NO RMS Displacement 0.001608 0.001200 NO Predicted change in Energy=-1.480508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057800 -0.107199 0.003790 2 6 0 0.140193 0.039165 1.537797 3 8 0 1.553269 -0.098453 1.660375 4 6 0 2.165618 0.386164 0.458355 5 8 0 1.110248 0.535091 -0.500629 6 6 0 2.791969 1.758473 0.692708 7 1 0 3.615380 1.683303 1.409813 8 1 0 3.178620 2.164476 -0.247531 9 1 0 2.042989 2.450284 1.089415 10 6 0 3.174234 -0.657199 -0.014956 11 1 0 2.665162 -1.602150 -0.226657 12 1 0 3.674785 -0.315894 -0.926435 13 1 0 3.929376 -0.832956 0.757864 14 1 0 -0.174201 1.052776 1.830848 15 6 0 -0.578715 -0.983315 2.383507 16 6 0 -0.019666 -2.244474 2.624009 17 6 0 -0.718695 -3.195747 3.367033 18 6 0 -1.986141 -2.900746 3.874073 19 6 0 -2.548665 -1.645117 3.639209 20 6 0 -1.845998 -0.690932 2.902109 21 1 0 -2.284428 0.288385 2.726462 22 1 0 -3.531279 -1.403863 4.036012 23 1 0 -2.528757 -3.642427 4.454312 24 1 0 -0.270678 -4.168293 3.554189 25 1 0 0.972853 -2.463371 2.243893 26 1 0 -0.044055 -1.179603 -0.244807 27 6 0 -1.308387 0.529885 -0.550922 28 6 0 -1.345747 1.893401 -0.868253 29 6 0 -2.523737 2.477053 -1.334020 30 6 0 -3.679676 1.707434 -1.483611 31 6 0 -3.649037 0.347700 -1.170530 32 6 0 -2.468175 -0.237733 -0.711452 33 1 0 -2.446267 -1.298661 -0.474624 34 1 0 -4.541375 -0.260950 -1.290799 35 1 0 -4.596224 2.163538 -1.848445 36 1 0 -2.538125 3.534602 -1.585010 37 1 0 -0.440767 2.483728 -0.768185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553642 0.000000 3 O 2.310822 1.425043 0.000000 4 C 2.322419 2.321196 1.433415 0.000000 5 O 1.425241 2.311305 2.295122 1.433749 0.000000 6 C 3.475130 3.271408 2.432886 1.526588 2.397687 7 H 4.321464 3.846621 2.736739 2.165560 3.353188 8 H 3.962081 4.115384 3.376791 2.164911 2.645207 9 H 3.483191 3.104058 2.657420 2.161912 2.658234 10 C 3.278551 3.478702 2.397177 1.526413 2.432586 11 H 3.114885 3.490369 2.656746 2.161521 2.657182 12 H 3.852410 4.323407 3.352566 2.165205 2.735386 13 H 4.122247 3.965702 2.645733 2.164902 3.376809 14 H 2.167310 1.100968 2.082917 2.793361 2.711751 15 C 2.588820 1.509145 2.418937 3.621195 3.671021 16 C 3.381559 2.533854 2.829862 4.047935 4.331979 17 C 4.613818 3.814243 4.203300 5.441485 5.676530 18 C 5.147960 4.315386 5.027994 6.301429 6.366366 19 C 4.667533 3.805613 4.809762 6.038907 5.939630 20 C 3.455235 2.517805 3.667144 4.819246 4.671311 21 H 3.539393 2.711793 4.001762 4.995676 4.690288 22 H 5.477701 4.669380 5.761976 6.961212 6.773804 23 H 6.197629 5.402173 6.085127 7.364400 7.432728 24 H 5.398439 4.683733 4.845298 6.021862 6.361630 25 H 3.410550 2.730307 2.504039 3.568008 4.067192 26 H 1.100927 2.167260 2.711097 2.797985 2.082795 27 C 1.509155 2.588810 3.670657 3.620499 2.419164 28 C 2.534101 3.381611 4.331945 4.044915 2.830559 29 C 3.814307 4.613800 5.676409 5.438242 4.203760 30 C 4.315465 5.148148 6.366286 6.299560 5.028321 31 C 3.805646 4.667815 5.939451 6.038623 4.809852 32 C 2.517641 3.455340 4.670865 4.819724 3.666990 33 H 2.711684 3.539688 4.689884 4.997856 4.001514 34 H 4.669266 5.477965 6.773517 6.961470 5.761848 35 H 5.402250 6.197841 7.432677 7.362261 6.085414 36 H 4.683909 5.398462 6.361692 6.017740 4.845985 37 H 2.730479 3.410419 4.067155 3.563344 2.504880 6 7 8 9 10 6 C 0.000000 7 H 1.094484 0.000000 8 H 1.094709 1.780189 0.000000 9 H 1.094051 1.778574 1.777292 0.000000 10 C 2.546054 2.775343 2.831247 3.486517 0.000000 11 H 3.486416 3.791457 3.801518 4.305968 1.094030 12 H 2.775606 3.075447 2.619031 3.791853 1.094457 13 H 2.830803 2.618242 3.249469 3.801058 1.094705 14 H 3.254464 3.864681 4.098408 2.723726 4.188440 15 C 4.662372 5.064520 5.563139 4.509724 4.465826 16 C 5.259163 5.487737 6.157403 5.352595 4.436730 17 C 6.634838 6.813226 7.548916 6.685216 5.747780 18 C 7.393222 7.646118 8.325794 7.254084 6.840140 19 C 6.984888 7.351465 7.900730 6.660108 6.861521 20 C 5.691377 6.139266 6.581821 5.317642 5.806301 21 H 5.662783 6.203797 6.496864 5.106884 6.181140 22 H 7.820582 8.215975 8.723791 7.389814 7.869673 23 H 8.463422 8.682327 9.402212 8.327336 7.836456 24 H 7.259094 7.344452 8.151975 7.431940 6.077335 25 H 4.851734 4.987338 5.699962 5.159652 3.634657 26 H 4.189780 4.932085 4.644191 4.394540 3.268505 27 C 4.457462 5.423868 4.785099 4.196470 4.668011 28 C 4.424421 5.463196 4.574787 3.952988 5.259649 29 C 5.734170 6.771072 5.813350 5.169984 6.635536 30 C 6.827969 7.847950 6.983768 6.318321 7.397602 31 C 6.851897 7.823923 7.125273 6.475135 6.993011 32 C 5.798760 6.723079 6.154033 5.551501 5.700688 33 H 6.176394 7.013328 6.609405 6.054273 5.675632 34 H 7.860681 8.809431 8.159009 7.508000 7.830416 35 H 7.823485 8.847446 7.937955 7.265837 8.467482 36 H 6.062386 7.089562 6.028870 5.414324 7.257225 37 H 3.620882 4.672974 3.670554 3.101748 4.847785 11 12 13 14 15 11 H 0.000000 12 H 1.778618 0.000000 13 H 1.777407 1.780178 0.000000 14 H 4.398175 4.928546 4.641834 0.000000 15 C 4.209353 5.430786 4.794602 2.148192 0.000000 16 C 3.968271 5.474855 4.590186 3.394826 1.400321 17 C 5.186969 6.784548 5.830532 4.550416 2.425237 18 C 6.335373 7.859543 6.998560 4.805021 2.806987 19 C 6.490821 7.832194 7.136299 4.023291 2.428059 20 C 5.565074 6.728852 6.162215 2.642540 1.400157 21 H 6.065762 7.015770 6.613935 2.416500 2.155063 22 H 7.523665 8.816854 8.169061 4.708269 3.409584 23 H 7.283611 8.860147 7.953888 5.871237 3.893812 24 H 5.431303 7.105186 6.048501 5.498980 3.407267 25 H 3.115963 4.686478 3.688842 3.721509 2.148819 26 H 2.742031 3.878193 4.112622 3.051032 2.689317 27 C 4.521041 5.068368 5.568161 2.689354 3.381283 28 C 5.358910 5.485445 6.156639 3.060118 4.408830 29 C 6.692594 6.810899 7.548165 4.191095 5.438498 30 C 7.265689 7.648032 8.329193 4.868529 5.640097 31 C 6.675472 7.357874 7.908539 4.645416 4.881564 32 C 5.333649 6.147217 6.591042 3.659374 3.701989 33 H 5.126431 6.215886 6.510355 4.000843 3.428718 34 H 7.407118 8.224419 8.733718 5.526551 5.452065 35 H 8.338964 8.683735 9.405193 5.858777 6.629666 36 H 7.436769 7.338956 8.148201 4.838975 6.324554 37 H 5.160857 4.980030 5.694503 2.978868 4.687492 16 17 18 19 20 16 C 0.000000 17 C 1.394865 0.000000 18 C 2.420821 1.396615 0.000000 19 C 2.790286 2.413985 1.395779 0.000000 20 C 2.413777 2.785869 2.418188 1.395538 0.000000 21 H 3.399267 3.873116 3.402432 2.154381 1.087260 22 H 3.877087 3.401324 2.157391 1.086824 2.152715 23 H 3.405851 2.158246 1.086830 2.157321 3.403941 24 H 2.151587 1.087011 2.156806 3.400422 3.872839 25 H 1.085126 2.158508 3.406528 3.875247 3.394217 26 H 3.060171 4.191104 4.868182 4.644927 3.659081 27 C 4.408861 5.438606 5.639961 4.881200 3.701735 28 C 5.574621 6.650585 6.773744 5.855368 4.598332 29 C 6.650502 7.585429 7.505596 6.459560 5.332940 30 C 6.773905 7.505820 7.266922 6.225919 5.324385 31 C 5.855786 6.460062 6.226207 5.321253 4.573412 32 C 4.598641 5.333345 5.324569 4.573342 3.694633 33 H 4.047774 4.619715 4.657205 4.129666 3.483100 34 H 6.301265 6.702336 6.338268 5.494706 5.003041 35 H 7.770346 8.423679 8.075067 6.986608 6.187043 36 H 7.579986 8.551646 8.456948 7.356769 6.202290 37 H 5.834398 7.030911 7.275390 6.396539 5.052147 21 22 23 24 25 21 H 0.000000 22 H 2.476543 0.000000 23 H 4.300749 2.488210 0.000000 24 H 4.960071 4.301830 2.487102 0.000000 25 H 4.291260 4.962001 4.305508 2.483951 0.000000 26 H 4.000337 5.525978 5.858409 4.839008 2.979226 27 C 3.428152 5.451660 6.629468 6.324687 4.687710 28 C 4.047120 6.300819 7.770110 7.580100 5.834623 29 C 4.618988 6.701783 8.423351 8.551695 7.031030 30 C 4.656730 6.337857 8.074933 8.457238 7.275708 31 C 4.129435 5.494536 6.986772 7.357342 6.397052 32 C 3.482789 5.002846 6.187142 6.202741 5.052544 33 H 3.576571 4.640491 5.458429 5.403639 4.520760 34 H 4.640471 5.540890 6.963570 7.548516 6.910240 35 H 5.458055 6.963281 8.815235 9.380345 8.316858 36 H 5.402877 7.547892 9.379937 9.533482 7.934931 37 H 4.520085 6.909771 8.316486 7.934812 5.961940 26 27 28 29 30 26 H 0.000000 27 C 2.148160 0.000000 28 C 3.395062 1.400454 0.000000 29 C 4.550422 2.425238 1.394721 0.000000 30 C 4.804931 2.807052 2.420841 1.396742 0.000000 31 C 4.023123 2.428116 2.790289 2.413954 1.395648 32 C 2.642203 1.400041 2.413745 2.785811 2.418189 33 H 2.416115 2.155034 3.399316 3.873058 3.402346 34 H 4.707856 3.409552 3.877089 3.401381 2.157368 35 H 5.871157 3.893874 3.405781 2.158269 1.086827 36 H 5.499114 3.407333 2.151521 1.087020 2.156841 37 H 3.721734 2.148830 1.085121 2.158466 3.406611 31 32 33 34 35 31 C 0.000000 32 C 1.395679 0.000000 33 H 2.154402 1.087261 0.000000 34 H 1.086824 2.152752 2.476381 0.000000 35 H 2.157312 3.404033 4.300758 2.488397 0.000000 36 H 3.400333 3.872790 4.960023 4.301835 2.486963 37 H 3.875241 3.394105 4.291232 4.961992 4.305496 36 37 36 H 0.000000 37 H 2.484038 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541745 0.560997 0.559183 2 6 0 -0.540395 0.564536 -0.555610 3 8 0 -1.044452 1.894281 -0.463671 4 6 0 0.007454 2.750754 -0.000394 5 8 0 1.051971 1.888817 0.470441 6 6 0 0.563095 3.586112 -1.151007 7 1 0 -0.202853 4.270763 -1.528463 8 1 0 1.424359 4.171431 -0.813349 9 1 0 0.883937 2.933290 -1.968216 10 6 0 -0.540527 3.600125 1.143381 11 1 0 -0.868116 2.956439 1.965120 12 1 0 0.232114 4.279812 1.516056 13 1 0 -1.395711 4.191528 0.800915 14 1 0 -0.038901 0.409564 -1.523400 15 6 0 -1.647433 -0.447010 -0.386019 16 6 0 -2.755726 -0.176495 0.426019 17 6 0 -3.746456 -1.140746 0.611280 18 6 0 -3.639523 -2.388070 -0.007818 19 6 0 -2.538096 -2.663804 -0.819623 20 6 0 -1.550716 -1.696303 -1.010801 21 1 0 -0.697285 -1.912126 -1.648931 22 1 0 -2.449944 -3.628967 -1.311432 23 1 0 -4.413201 -3.137671 0.136132 24 1 0 -4.606270 -0.915950 1.237203 25 1 0 -2.844233 0.800170 0.890553 26 1 0 0.039543 0.406418 1.526622 27 6 0 1.644144 -0.455288 0.387625 28 6 0 2.753654 -0.188645 -0.424262 29 6 0 3.739814 -1.157059 -0.611105 30 6 0 3.627366 -2.404889 0.006279 31 6 0 2.524943 -2.676746 0.817815 32 6 0 1.541912 -1.704934 1.010560 33 1 0 0.687698 -1.917938 1.648591 34 1 0 2.432420 -3.642095 1.308455 35 1 0 4.397718 -3.157653 -0.138970 36 1 0 4.600569 -0.935387 -1.236864 37 1 0 2.846478 0.788371 -0.887199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140088 0.3575762 0.2138631 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2758580612 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000004 -0.000485 Ang= -0.06 deg. 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(RB3LYP) = -809.099280388 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000039569 0.000019648 -0.000020492 2 6 -0.000065333 -0.000002954 0.000001877 3 8 0.000024074 0.000009219 0.000028045 4 6 0.000022553 -0.000009737 -0.000007226 5 8 -0.000041440 0.000015302 0.000004275 6 6 -0.000004778 -0.000006968 -0.000002805 7 1 0.000000298 0.000000907 0.000000236 8 1 0.000000086 -0.000001365 -0.000001780 9 1 0.000000338 -0.000001052 0.000000353 10 6 -0.000010936 -0.000001678 -0.000001673 11 1 0.000000898 -0.000000522 0.000000249 12 1 0.000003805 -0.000001736 -0.000000810 13 1 0.000000045 0.000000632 0.000002429 14 1 0.000008713 -0.000001614 0.000005492 15 6 -0.000017690 0.000046341 -0.000007975 16 6 -0.000001898 -0.000078317 0.000035204 17 6 0.000049049 0.000029059 -0.000031890 18 6 -0.000044845 0.000035673 0.000009596 19 6 -0.000006646 -0.000055286 0.000022491 20 6 0.000050604 0.000020176 -0.000033395 21 1 -0.000005543 -0.000000942 -0.000000617 22 1 0.000001082 0.000004828 0.000001010 23 1 0.000002747 -0.000003313 -0.000001991 24 1 -0.000002302 -0.000004633 -0.000000212 25 1 -0.000000933 0.000003076 -0.000001763 26 1 0.000002409 -0.000003094 -0.000000994 27 6 0.000015138 0.000012616 0.000006414 28 6 0.000035571 -0.000051448 0.000024100 29 6 -0.000051119 0.000006032 -0.000016004 30 6 0.000028552 0.000051197 -0.000003471 31 6 0.000035636 -0.000052806 0.000015334 32 6 -0.000067811 0.000011435 -0.000020178 33 1 0.000008558 -0.000000427 -0.000001515 34 1 -0.000005808 0.000005744 0.000000406 35 1 -0.000005009 -0.000005905 0.000001401 36 1 0.000003343 -0.000000287 0.000001945 37 1 -0.000000975 0.000012197 -0.000006069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078317 RMS 0.000022771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049011 RMS 0.000009748 Search for a local minimum. Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.82D-07 DEPred=-1.48D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.68D-03 DXMaxT set to 2.27D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00263 0.00285 0.00335 0.00484 Eigenvalues --- 0.00974 0.01861 0.01959 0.02643 0.02664 Eigenvalues --- 0.02824 0.02826 0.02840 0.02846 0.02849 Eigenvalues --- 0.02852 0.02857 0.02858 0.02863 0.02864 Eigenvalues --- 0.02866 0.02869 0.02871 0.02890 0.04668 Eigenvalues --- 0.04911 0.05055 0.05353 0.05580 0.05582 Eigenvalues --- 0.05613 0.05620 0.06186 0.07590 0.08679 Eigenvalues --- 0.09098 0.09597 0.14860 0.15529 0.15809 Eigenvalues --- 0.15927 0.15944 0.15961 0.15992 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16013 0.16027 0.16091 0.16648 Eigenvalues --- 0.17598 0.20061 0.20478 0.21949 0.22015 Eigenvalues --- 0.22028 0.22092 0.23316 0.23573 0.25211 Eigenvalues --- 0.27701 0.28665 0.28792 0.29901 0.30531 Eigenvalues --- 0.31644 0.31880 0.32115 0.32153 0.32163 Eigenvalues --- 0.32210 0.32218 0.32260 0.32756 0.33171 Eigenvalues --- 0.33190 0.33227 0.33243 0.33248 0.33296 Eigenvalues --- 0.33323 0.33487 0.33850 0.34275 0.38170 Eigenvalues --- 0.39153 0.40988 0.43449 0.49924 0.50444 Eigenvalues --- 0.50461 0.50789 0.55097 0.56239 0.56427 Eigenvalues --- 0.56676 0.56762 0.56842 0.61708 0.64479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.19738666D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.03568 -1.26436 0.02225 0.11291 0.09353 Iteration 1 RMS(Cart)= 0.00182270 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93596 0.00001 0.00010 -0.00004 0.00007 2.93602 R2 2.69331 -0.00003 -0.00007 0.00000 -0.00008 2.69324 R3 2.08045 0.00000 0.00002 0.00000 0.00001 2.08046 R4 2.85189 0.00000 -0.00002 0.00000 -0.00002 2.85187 R5 2.69294 0.00002 0.00004 0.00002 0.00006 2.69300 R6 2.08053 0.00000 -0.00001 0.00000 -0.00001 2.08052 R7 2.85187 -0.00001 -0.00006 0.00005 -0.00002 2.85185 R8 2.70876 0.00001 0.00028 0.00004 0.00032 2.70908 R9 2.70939 0.00001 -0.00020 -0.00005 -0.00025 2.70915 R10 2.88483 -0.00001 -0.00006 -0.00004 -0.00010 2.88474 R11 2.88450 0.00000 0.00003 0.00005 0.00008 2.88458 R12 2.06828 0.00000 -0.00001 -0.00001 -0.00002 2.06826 R13 2.06870 0.00000 -0.00001 0.00001 0.00000 2.06870 R14 2.06746 0.00000 -0.00001 0.00000 -0.00001 2.06744 R15 2.06742 0.00000 0.00000 0.00001 0.00001 2.06743 R16 2.06822 0.00000 0.00002 0.00000 0.00002 2.06825 R17 2.06869 0.00000 -0.00001 0.00001 0.00000 2.06869 R18 2.64622 0.00005 0.00006 0.00000 0.00006 2.64628 R19 2.64591 -0.00003 0.00001 -0.00002 -0.00001 2.64590 R20 2.63591 -0.00004 0.00006 -0.00006 0.00000 2.63591 R21 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R22 2.63922 0.00003 -0.00001 0.00002 0.00000 2.63922 R23 2.05415 0.00000 -0.00001 0.00001 0.00000 2.05416 R24 2.63764 -0.00003 0.00006 -0.00005 0.00001 2.63765 R25 2.05381 0.00000 0.00001 -0.00001 0.00000 2.05381 R26 2.63718 0.00003 -0.00004 0.00004 0.00000 2.63718 R27 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R28 2.05462 0.00000 0.00001 0.00000 0.00001 2.05463 R29 2.64648 -0.00002 -0.00001 -0.00001 -0.00002 2.64645 R30 2.64569 0.00003 0.00007 -0.00002 0.00005 2.64574 R31 2.63564 0.00003 -0.00001 0.00003 0.00002 2.63566 R32 2.05058 0.00001 0.00000 0.00001 0.00001 2.05059 R33 2.63946 -0.00003 0.00002 -0.00003 -0.00001 2.63945 R34 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R35 2.63739 0.00003 0.00001 0.00001 0.00002 2.63741 R36 2.05381 0.00000 0.00001 0.00000 0.00000 2.05381 R37 2.63745 -0.00004 0.00005 -0.00006 -0.00001 2.63744 R38 2.05380 0.00000 -0.00001 0.00001 0.00000 2.05380 R39 2.05462 0.00000 -0.00001 0.00000 0.00000 2.05462 A1 1.77476 0.00001 -0.00008 -0.00003 -0.00012 1.77464 A2 1.88928 0.00000 0.00003 -0.00001 0.00002 1.88930 A3 2.01391 -0.00001 0.00001 0.00000 0.00001 2.01392 A4 1.92712 0.00000 0.00004 0.00004 0.00009 1.92720 A5 1.93778 0.00000 -0.00005 0.00003 -0.00001 1.93776 A6 1.91618 0.00000 0.00005 -0.00003 0.00001 1.91619 A7 1.77440 0.00000 0.00011 0.00000 0.00012 1.77452 A8 1.88931 0.00000 -0.00010 0.00004 -0.00006 1.88925 A9 2.01393 0.00001 -0.00005 0.00000 -0.00005 2.01388 A10 1.92749 0.00000 -0.00006 -0.00004 -0.00009 1.92739 A11 1.93771 -0.00001 0.00000 0.00004 0.00004 1.93775 A12 1.91619 0.00000 0.00009 -0.00005 0.00004 1.91623 A13 1.89529 -0.00001 0.00015 0.00012 0.00027 1.89556 A14 1.85621 0.00000 0.00003 -0.00004 -0.00002 1.85619 A15 1.92886 0.00000 -0.00015 -0.00001 -0.00016 1.92870 A16 1.88726 -0.00001 -0.00005 0.00003 -0.00003 1.88724 A17 1.88738 -0.00001 -0.00002 -0.00002 -0.00003 1.88735 A18 1.92836 0.00000 0.00015 0.00005 0.00020 1.92856 A19 1.97246 0.00000 0.00003 0.00000 0.00003 1.97249 A20 1.89624 0.00000 -0.00014 -0.00007 -0.00021 1.89603 A21 1.92572 0.00000 -0.00004 -0.00001 -0.00005 1.92567 A22 1.92459 0.00000 0.00001 0.00003 0.00004 1.92463 A23 1.92113 0.00000 -0.00009 0.00000 -0.00009 1.92104 A24 1.89916 0.00000 0.00002 -0.00001 0.00001 1.89917 A25 1.89747 0.00000 0.00005 0.00000 0.00005 1.89751 A26 1.89517 0.00000 0.00006 0.00000 0.00006 1.89523 A27 1.92083 0.00000 0.00006 0.00004 0.00009 1.92092 A28 1.92547 0.00001 0.00003 0.00006 0.00009 1.92556 A29 1.92479 0.00000 -0.00007 -0.00002 -0.00009 1.92471 A30 1.89760 0.00000 -0.00003 -0.00002 -0.00005 1.89755 A31 1.89538 0.00000 -0.00002 -0.00004 -0.00005 1.89533 A32 1.89918 0.00000 0.00002 -0.00003 0.00000 1.89918 A33 2.11327 0.00002 -0.00007 0.00008 0.00000 2.11327 A34 2.09121 -0.00002 0.00010 -0.00007 0.00004 2.09125 A35 2.07807 0.00000 -0.00003 -0.00001 -0.00004 2.07803 A36 2.10090 0.00000 0.00002 0.00000 0.00002 2.10092 A37 2.07907 0.00000 0.00004 -0.00003 0.00000 2.07908 A38 2.10296 0.00000 -0.00006 0.00004 -0.00002 2.10294 A39 2.09918 0.00000 -0.00002 0.00003 0.00000 2.09918 A40 2.08902 0.00000 -0.00002 0.00001 -0.00001 2.08900 A41 2.09498 -0.00001 0.00005 -0.00003 0.00001 2.09500 A42 2.08825 0.00000 0.00001 -0.00002 -0.00001 2.08824 A43 2.09760 0.00000 0.00008 -0.00004 0.00004 2.09763 A44 2.09731 0.00000 -0.00008 0.00006 -0.00003 2.09729 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.09744 0.00000 -0.00006 0.00003 -0.00002 2.09741 A47 2.09012 0.00000 0.00006 -0.00003 0.00002 2.09015 A48 2.10433 0.00000 0.00003 0.00000 0.00003 2.10436 A49 2.08659 0.00000 -0.00007 0.00004 -0.00003 2.08656 A50 2.09226 -0.00001 0.00004 -0.00004 0.00000 2.09226 A51 2.11344 -0.00002 0.00001 -0.00003 -0.00002 2.11342 A52 2.09111 0.00002 -0.00003 0.00003 0.00000 2.09112 A53 2.07801 0.00000 0.00002 -0.00001 0.00002 2.07802 A54 2.10092 0.00000 0.00001 -0.00002 0.00000 2.10091 A55 2.07891 0.00001 -0.00007 0.00008 0.00000 2.07891 A56 2.10311 -0.00001 0.00006 -0.00006 0.00000 2.10312 A57 2.09922 0.00000 -0.00002 0.00001 -0.00001 2.09921 A58 2.08911 0.00000 0.00005 -0.00003 0.00001 2.08912 A59 2.09484 0.00001 -0.00002 0.00002 0.00000 2.09484 A60 2.08821 0.00000 0.00004 -0.00002 0.00002 2.08824 A61 2.09745 0.00001 -0.00008 0.00007 -0.00001 2.09744 A62 2.09750 -0.00001 0.00004 -0.00005 -0.00001 2.09749 A63 2.09558 0.00000 -0.00001 0.00000 -0.00001 2.09557 A64 2.09759 -0.00001 0.00000 -0.00002 -0.00002 2.09758 A65 2.08998 0.00001 0.00001 0.00002 0.00002 2.09000 A66 2.10438 0.00000 -0.00004 0.00002 -0.00001 2.10437 A67 2.08672 -0.00001 0.00001 -0.00003 -0.00002 2.08670 A68 2.09208 0.00001 0.00003 0.00000 0.00003 2.09212 D1 -0.62160 0.00000 0.00005 -0.00002 0.00003 -0.62157 D2 1.40870 0.00000 0.00000 -0.00004 -0.00004 1.40866 D3 -2.71999 0.00000 0.00000 -0.00007 -0.00007 -2.72006 D4 1.40844 0.00000 0.00007 0.00001 0.00008 1.40852 D5 -2.84444 0.00000 0.00002 -0.00002 0.00000 -2.84444 D6 -0.68995 0.00000 0.00002 -0.00004 -0.00002 -0.68997 D7 -2.72030 0.00000 0.00016 -0.00004 0.00012 -2.72018 D8 -0.69000 0.00000 0.00011 -0.00007 0.00004 -0.68996 D9 1.46450 0.00000 0.00011 -0.00009 0.00002 1.46451 D10 0.51132 0.00001 0.00139 0.00063 0.00202 0.51335 D11 -1.49091 0.00000 0.00139 0.00064 0.00203 -1.48888 D12 2.66277 0.00000 0.00133 0.00063 0.00196 2.66474 D13 1.45940 0.00000 0.00028 -0.00015 0.00013 1.45953 D14 -1.64393 0.00000 0.00030 -0.00014 0.00016 -1.64378 D15 -0.54774 0.00000 0.00041 -0.00013 0.00028 -0.54746 D16 2.63212 0.00000 0.00043 -0.00012 0.00031 2.63242 D17 -2.68361 0.00000 0.00036 -0.00019 0.00017 -2.68343 D18 0.49625 0.00000 0.00038 -0.00018 0.00020 0.49645 D19 0.51868 -0.00001 -0.00150 -0.00056 -0.00207 0.51661 D20 -1.48355 -0.00001 -0.00142 -0.00060 -0.00202 -1.48557 D21 2.66990 0.00000 -0.00150 -0.00054 -0.00204 2.66787 D22 1.45974 0.00000 -0.00011 0.00004 -0.00007 1.45967 D23 -1.64337 0.00000 -0.00012 -0.00002 -0.00014 -1.64350 D24 -0.54690 0.00000 -0.00022 0.00000 -0.00022 -0.54712 D25 2.63317 0.00000 -0.00023 -0.00005 -0.00028 2.63289 D26 -2.68320 0.00001 -0.00021 0.00006 -0.00015 -2.68335 D27 0.49688 0.00000 -0.00022 0.00001 -0.00022 0.49666 D28 -0.22154 0.00001 0.00236 0.00095 0.00331 -0.21823 D29 1.82299 0.00000 0.00228 0.00090 0.00318 1.82617 D30 -2.29287 0.00001 0.00219 0.00091 0.00310 -2.28977 D31 -0.20965 -0.00001 -0.00233 -0.00098 -0.00331 -0.21296 D32 -2.28163 -0.00001 -0.00216 -0.00093 -0.00309 -2.28472 D33 1.83448 -0.00001 -0.00230 -0.00095 -0.00324 1.83124 D34 1.13207 0.00000 -0.00029 -0.00007 -0.00035 1.13171 D35 -3.05265 0.00000 -0.00028 -0.00007 -0.00036 -3.05301 D36 -0.96207 0.00000 -0.00026 -0.00006 -0.00032 -0.96239 D37 -3.12592 0.00000 -0.00034 -0.00014 -0.00048 -3.12640 D38 -1.02745 0.00000 -0.00034 -0.00014 -0.00048 -1.02794 D39 1.06312 0.00000 -0.00032 -0.00013 -0.00045 1.06268 D40 -0.98553 0.00000 -0.00014 -0.00009 -0.00023 -0.98576 D41 1.11294 0.00000 -0.00013 -0.00010 -0.00023 1.11271 D42 -3.07967 0.00000 -0.00011 -0.00008 -0.00019 -3.07986 D43 1.06150 0.00000 0.00046 0.00008 0.00054 1.06204 D44 -3.12773 0.00000 0.00048 0.00012 0.00060 -3.12714 D45 -1.02927 0.00000 0.00048 0.00011 0.00060 -1.02867 D46 -0.96335 0.00000 0.00037 0.00009 0.00046 -0.96289 D47 1.13059 0.00000 0.00039 0.00013 0.00053 1.13112 D48 -3.05413 0.00000 0.00040 0.00013 0.00053 -3.05360 D49 -3.08074 0.00000 0.00025 0.00008 0.00034 -3.08040 D50 -0.98679 0.00000 0.00028 0.00012 0.00040 -0.98639 D51 1.11168 0.00000 0.00028 0.00011 0.00040 1.11207 D52 -3.10049 0.00000 0.00003 -0.00003 0.00000 -3.10049 D53 0.06490 0.00000 0.00026 -0.00013 0.00013 0.06503 D54 0.00291 0.00000 0.00005 0.00001 0.00007 0.00297 D55 -3.11489 0.00000 0.00027 -0.00008 0.00019 -3.11470 D56 3.09473 0.00000 0.00003 0.00001 0.00004 3.09477 D57 -0.04561 0.00000 -0.00004 0.00003 -0.00001 -0.04562 D58 -0.00916 0.00000 0.00002 -0.00004 -0.00002 -0.00918 D59 3.13369 0.00000 -0.00005 -0.00002 -0.00007 3.13362 D60 0.00440 0.00000 -0.00005 -0.00001 -0.00005 0.00434 D61 -3.13256 0.00000 -0.00008 0.00000 -0.00007 -3.13264 D62 3.12186 0.00000 -0.00027 0.00009 -0.00018 3.12169 D63 -0.01510 0.00000 -0.00030 0.00010 -0.00020 -0.01530 D64 -0.00549 0.00000 -0.00003 0.00002 -0.00001 -0.00550 D65 -3.13970 0.00000 -0.00009 0.00006 -0.00003 -3.13973 D66 3.13145 0.00000 0.00000 0.00001 0.00001 3.13146 D67 -0.00276 0.00000 -0.00005 0.00005 -0.00001 -0.00277 D68 -0.00073 0.00000 0.00010 -0.00004 0.00006 -0.00068 D69 -3.13368 0.00000 0.00002 0.00005 0.00006 -3.13361 D70 3.13348 0.00000 0.00016 -0.00008 0.00008 3.13355 D71 0.00054 0.00000 0.00007 0.00001 0.00008 0.00062 D72 0.00812 0.00000 -0.00009 0.00005 -0.00004 0.00808 D73 -3.13473 0.00000 -0.00002 0.00003 0.00001 -3.13472 D74 3.14110 0.00000 -0.00001 -0.00004 -0.00005 3.14105 D75 -0.00175 0.00000 0.00006 -0.00006 0.00000 -0.00175 D76 -3.10061 0.00000 -0.00005 0.00004 -0.00001 -3.10062 D77 0.06488 0.00000 -0.00016 0.00007 -0.00009 0.06479 D78 0.00300 0.00000 -0.00007 0.00003 -0.00003 0.00296 D79 -3.11470 0.00000 -0.00018 0.00006 -0.00011 -3.11481 D80 3.09492 0.00000 -0.00001 -0.00001 -0.00002 3.09490 D81 -0.04546 0.00000 0.00001 -0.00003 -0.00003 -0.04549 D82 -0.00919 0.00000 0.00001 0.00000 0.00001 -0.00918 D83 3.13362 0.00000 0.00002 -0.00002 0.00000 3.13362 D84 0.00428 0.00000 0.00007 -0.00002 0.00004 0.00433 D85 -3.13262 0.00000 0.00010 -0.00006 0.00004 -3.13258 D86 3.12165 0.00000 0.00018 -0.00005 0.00012 3.12177 D87 -0.01526 0.00000 0.00021 -0.00009 0.00013 -0.01514 D88 -0.00542 0.00000 -0.00001 -0.00001 -0.00002 -0.00544 D89 -3.13961 0.00000 0.00002 -0.00003 -0.00001 -3.13962 D90 3.13147 0.00000 -0.00005 0.00002 -0.00002 3.13145 D91 -0.00272 0.00000 -0.00002 0.00000 -0.00002 -0.00273 D92 -0.00074 0.00000 -0.00005 0.00004 -0.00001 -0.00075 D93 -3.13353 0.00000 -0.00014 0.00004 -0.00010 -3.13362 D94 3.13344 0.00000 -0.00007 0.00006 -0.00001 3.13343 D95 0.00066 0.00000 -0.00016 0.00006 -0.00010 0.00056 D96 0.00811 0.00000 0.00005 -0.00003 0.00001 0.00812 D97 -3.13470 0.00000 0.00003 -0.00001 0.00002 -3.13468 D98 3.14093 0.00000 0.00014 -0.00003 0.00010 3.14104 D99 -0.00188 0.00000 0.00012 -0.00001 0.00011 -0.00177 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008429 0.001800 NO RMS Displacement 0.001823 0.001200 NO Predicted change in Energy=-7.426360D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057708 -0.105595 0.004307 2 6 0 0.139628 0.040659 1.538446 3 8 0 1.552797 -0.095778 1.661661 4 6 0 2.165557 0.386965 0.458896 5 8 0 1.110014 0.537744 -0.499414 6 6 0 2.794828 1.758028 0.692387 7 1 0 3.618188 1.681449 1.409388 8 1 0 3.182187 2.162733 -0.248122 9 1 0 2.047329 2.451551 1.088876 10 6 0 3.171812 -0.658770 -0.014340 11 1 0 2.660702 -1.602687 -0.225767 12 1 0 3.673079 -0.318844 -0.925956 13 1 0 3.926605 -0.836000 0.758483 14 1 0 -0.175661 1.053985 1.831495 15 6 0 -0.578848 -0.982522 2.383659 16 6 0 -0.018989 -2.243377 2.624051 17 6 0 -0.717590 -3.195330 3.366604 18 6 0 -1.985390 -2.901334 3.873346 19 6 0 -2.548690 -1.646013 3.638661 20 6 0 -1.846472 -0.691171 2.901985 21 1 0 -2.285503 0.287907 2.726487 22 1 0 -3.531564 -1.405535 4.035293 23 1 0 -2.527714 -3.643529 4.453201 24 1 0 -0.268961 -4.167627 3.553605 25 1 0 0.973859 -2.461452 2.244323 26 1 0 -0.043059 -1.177948 -0.244489 27 6 0 -1.308540 0.530667 -0.550765 28 6 0 -1.346693 1.894167 -0.868025 29 6 0 -2.524925 2.477068 -1.334148 30 6 0 -3.680306 1.706692 -1.484112 31 6 0 -3.648890 0.346955 -1.171081 32 6 0 -2.467789 -0.237730 -0.711682 33 1 0 -2.445226 -1.298653 -0.474902 34 1 0 -4.540835 -0.262230 -1.291567 35 1 0 -4.597041 2.162214 -1.849208 36 1 0 -2.539936 3.534610 -1.585122 37 1 0 -0.442152 2.485104 -0.767550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553677 0.000000 3 O 2.310984 1.425076 0.000000 4 C 2.322105 2.321581 1.433582 0.000000 5 O 1.425200 2.311193 2.295137 1.433619 0.000000 6 C 3.476134 3.273417 2.432844 1.526537 2.397516 7 H 4.322035 3.848276 2.736424 2.165470 3.352987 8 H 3.963073 4.117303 3.376841 2.164893 2.645305 9 H 3.485178 3.107062 2.657354 2.161798 2.657797 10 C 3.276606 3.477712 2.397321 1.526455 2.432684 11 H 3.111908 3.488387 2.657181 2.161631 2.657246 12 H 3.850927 4.322937 3.352777 2.165318 2.735869 13 H 4.120318 3.964601 2.645491 2.164875 3.376782 14 H 2.167292 1.100961 2.082875 2.794682 2.711568 15 C 2.588803 1.509136 2.418988 3.621044 3.670909 16 C 3.381519 2.533874 2.829998 4.047077 4.331895 17 C 4.613778 3.814264 4.203417 5.440601 5.676449 18 C 5.147969 4.315413 5.028068 6.300932 6.366304 19 C 4.667591 3.805630 4.809777 6.038876 5.939577 20 C 3.455302 2.517818 3.667141 4.819485 4.671248 21 H 3.539517 2.711796 4.001702 4.996370 4.690245 22 H 5.477807 4.669409 5.761972 6.961383 6.773784 23 H 6.197626 5.402200 6.085213 7.363841 7.432666 24 H 5.398356 4.683747 4.845432 6.020665 6.361529 25 H 3.410552 2.730341 2.504212 3.566703 4.067162 26 H 1.100934 2.167311 2.711320 2.796728 2.082826 27 C 1.509143 2.588842 3.670764 3.620692 2.419109 28 C 2.534066 3.381677 4.332001 4.045772 2.830400 29 C 3.814285 4.613862 5.676462 5.439132 4.203634 30 C 4.315436 5.148147 6.366330 6.300085 5.028244 31 C 3.805643 4.667785 5.939527 6.038726 4.809855 32 C 2.517655 3.455315 4.670976 4.819584 3.667028 33 H 2.711691 3.539604 4.689989 4.997260 4.001586 34 H 4.669287 5.477905 6.773596 6.961412 5.761906 35 H 5.402223 6.197841 7.432714 7.362851 6.085337 36 H 4.683891 5.398558 6.361743 6.018915 4.845834 37 H 2.730436 3.410483 4.067166 3.564618 2.504662 6 7 8 9 10 6 C 0.000000 7 H 1.094475 0.000000 8 H 1.094710 1.780188 0.000000 9 H 1.094044 1.778590 1.777325 0.000000 10 C 2.546074 2.775406 2.831190 3.486495 0.000000 11 H 3.486460 3.791577 3.801425 4.305968 1.094035 12 H 2.775564 3.075388 2.618903 3.791793 1.094468 13 H 2.830948 2.618462 3.249585 3.801161 1.094705 14 H 3.258381 3.868485 4.102350 2.728802 4.188820 15 C 4.663979 5.065674 5.564555 4.512884 4.463481 16 C 5.259290 5.487141 6.157167 5.354324 4.433203 17 C 6.635079 6.812682 7.548731 6.687308 5.743898 18 C 7.394501 7.646769 8.326772 7.257374 6.836661 19 C 6.987217 7.353370 7.902947 6.664445 6.858805 20 C 5.694081 6.141635 6.584478 5.322194 5.804238 21 H 5.666443 6.207276 6.500685 5.112393 6.179856 22 H 7.823451 8.218504 8.726662 7.394764 7.867174 23 H 8.464633 8.682875 9.403090 8.330649 7.832772 24 H 7.258564 7.342975 8.150890 7.433277 6.072992 25 H 4.850612 4.985300 5.698427 5.159941 3.630732 26 H 4.189427 4.931145 4.643530 4.395549 3.264645 27 C 4.459761 5.425785 4.787678 4.200009 4.666483 28 C 4.427823 5.466434 4.578991 3.957211 5.259577 29 C 5.737912 6.774794 5.818022 5.174669 6.635373 30 C 6.831336 7.851178 6.987808 6.323044 7.396429 31 C 6.854570 7.826245 7.128289 6.479478 6.990815 32 C 5.800827 6.724678 6.156244 5.555225 5.698127 33 H 6.177704 7.014025 6.610627 6.057432 5.672097 34 H 7.863171 8.811509 8.161757 7.512324 7.827737 35 H 7.827055 8.850964 7.942283 7.270743 8.466390 36 H 6.066547 7.093926 6.034261 5.419066 7.257813 37 H 3.624651 4.676674 3.675535 3.105633 4.848918 11 12 13 14 15 11 H 0.000000 12 H 1.778602 0.000000 13 H 1.777376 1.780185 0.000000 14 H 4.397180 4.929604 4.642411 0.000000 15 C 4.205756 5.428894 4.791844 2.148210 0.000000 16 C 3.963923 5.471539 4.585713 3.394892 1.400352 17 C 5.182132 6.780724 5.825571 4.550487 2.425274 18 C 6.330512 7.856260 6.994259 4.805084 2.807022 19 C 6.486404 7.829911 7.133091 4.023320 2.428071 20 C 5.561323 6.727347 6.159869 2.642561 1.400150 21 H 6.062598 7.015211 6.612601 2.416469 2.155039 22 H 7.519285 8.814860 8.166158 4.708296 3.409600 23 H 7.278560 8.856563 7.949302 5.871299 3.893848 24 H 5.426370 7.100653 6.042782 5.499055 3.407301 25 H 3.111954 4.682651 3.683547 3.721575 2.148847 26 H 2.736983 3.874550 4.108663 3.051036 2.689316 27 C 4.517931 5.067441 5.566744 2.689319 3.381277 28 C 5.357209 5.486245 6.156866 3.060167 4.408896 29 C 6.690563 6.811681 7.548361 4.191121 5.438572 30 C 7.262493 7.647654 8.328241 4.868450 5.640085 31 C 6.671257 7.356262 7.906371 4.645284 4.881479 32 C 5.329225 6.145140 6.588443 3.659252 3.701884 33 H 5.121036 6.212659 6.506575 4.000662 3.428510 34 H 7.402356 8.222241 8.730947 5.526362 5.451921 35 H 8.335759 8.683486 9.404354 5.858698 6.629661 36 H 7.435476 7.340651 8.149286 4.839066 6.324679 37 H 5.160549 4.982202 5.696011 2.978951 4.687561 16 17 18 19 20 16 C 0.000000 17 C 1.394864 0.000000 18 C 2.420823 1.396617 0.000000 19 C 2.790281 2.413986 1.395785 0.000000 20 C 2.413770 2.785868 2.418194 1.395537 0.000000 21 H 3.399262 3.873118 3.402442 2.154385 1.087263 22 H 3.877082 3.401317 2.157381 1.086824 2.152728 23 H 3.405866 2.158269 1.086831 2.157311 3.403937 24 H 2.151580 1.087013 2.156817 3.400431 3.872840 25 H 1.085125 2.158493 3.406519 3.875238 3.394213 26 H 3.060104 4.191040 4.868191 4.645011 3.659174 27 C 4.408823 5.438571 5.639993 4.881311 3.701857 28 C 5.574644 6.650626 6.773874 5.855586 4.598557 29 C 6.650538 7.585488 7.505751 6.459813 5.333185 30 C 6.773868 7.505795 7.266980 6.226073 5.324523 31 C 5.855683 6.459944 6.226143 5.321275 4.573432 32 C 4.598516 5.333199 5.324470 4.573323 3.694622 33 H 4.047548 4.619446 4.656963 4.129500 3.482946 34 H 6.301118 6.702151 6.338099 5.494601 5.002945 35 H 7.770318 8.423664 8.075139 6.986776 6.187186 36 H 7.580069 8.551762 8.457173 7.357094 6.202600 37 H 5.834429 7.030962 7.275522 6.396743 5.052359 21 22 23 24 25 21 H 0.000000 22 H 2.476568 0.000000 23 H 4.300744 2.488168 0.000000 24 H 4.960075 4.301831 2.487150 0.000000 25 H 4.291258 4.961992 4.305516 2.483919 0.000000 26 H 4.000499 5.526120 5.858404 4.838877 2.979209 27 C 3.428378 5.451848 6.629478 6.324598 4.687711 28 C 4.047462 6.301129 7.770221 7.580083 5.834645 29 C 4.619362 6.702151 8.423487 8.551694 7.031068 30 C 4.656992 6.338132 8.074963 8.457156 7.275706 31 C 4.129569 5.494663 6.986669 7.357174 6.397025 32 C 3.482891 5.002915 6.187009 6.202548 5.052508 33 H 3.576532 4.640412 5.458155 5.403334 4.520667 34 H 4.640466 5.540868 6.963347 7.548292 6.910205 35 H 5.458316 6.963579 8.815278 9.380274 8.316863 36 H 5.403313 7.548340 9.380148 9.533535 7.934996 37 H 4.520389 6.910054 8.316608 7.934810 5.961953 26 27 28 29 30 26 H 0.000000 27 C 2.148165 0.000000 28 C 3.395018 1.400443 0.000000 29 C 4.550402 2.425234 1.394731 0.000000 30 C 4.804933 2.807035 2.420839 1.396738 0.000000 31 C 4.023173 2.428123 2.790308 2.413974 1.395658 32 C 2.642271 1.400067 2.413769 2.785832 2.418186 33 H 2.416209 2.155045 3.399326 3.873076 3.402355 34 H 4.707961 3.409575 3.877109 3.401391 2.157368 35 H 5.871164 3.893859 3.405779 2.158260 1.086829 36 H 5.499082 3.407331 2.151537 1.087018 2.156834 37 H 3.721670 2.148825 1.085125 2.158481 3.406616 31 32 33 34 35 31 C 0.000000 32 C 1.395673 0.000000 33 H 2.154412 1.087258 0.000000 34 H 1.086825 2.152762 2.476426 0.000000 35 H 2.157317 3.404029 4.300770 2.488384 0.000000 36 H 3.400346 3.872809 4.960039 4.301833 2.486945 37 H 3.875266 3.394135 4.291243 4.962020 4.305502 36 37 36 H 0.000000 37 H 2.484066 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541358 0.561943 0.558175 2 6 0 -0.540790 0.563557 -0.556665 3 8 0 -1.046553 1.892750 -0.465611 4 6 0 0.003343 2.750778 -0.000138 5 8 0 1.049850 1.890328 0.468595 6 6 0 0.556923 3.590043 -1.148833 7 1 0 -0.210840 4.273376 -1.524960 8 1 0 1.416527 4.177006 -0.809797 9 1 0 0.879642 2.939749 -1.967309 10 6 0 -0.546918 3.596222 1.145506 11 1 0 -0.872634 2.949971 1.965983 12 1 0 0.223771 4.277385 1.519561 13 1 0 -1.403830 4.185848 0.804301 14 1 0 -0.039030 0.408708 -1.524329 15 6 0 -1.646514 -0.449321 -0.386529 16 6 0 -2.755127 -0.179841 0.425469 17 6 0 -3.744618 -1.145261 0.611257 18 6 0 -3.636173 -2.392724 -0.007302 19 6 0 -2.534478 -2.667411 -0.819109 20 6 0 -1.548318 -1.698762 -1.010767 21 1 0 -0.694685 -1.913773 -1.648907 22 1 0 -2.445204 -3.632662 -1.310543 23 1 0 -4.408856 -3.143272 0.137057 24 1 0 -4.604637 -0.921270 1.237191 25 1 0 -2.844921 0.796965 0.889455 26 1 0 0.039345 0.407232 1.525700 27 6 0 1.645058 -0.453000 0.387148 28 6 0 2.754301 -0.185245 -0.424719 29 6 0 3.741735 -1.152469 -0.611074 30 6 0 3.630790 -2.400208 0.006757 31 6 0 2.528616 -2.673188 0.818270 32 6 0 1.544332 -1.702563 1.010552 33 1 0 0.690315 -1.916388 1.648569 34 1 0 2.437244 -3.638517 1.309167 35 1 0 4.402122 -3.152042 -0.138123 36 1 0 4.602297 -0.929936 -1.236791 37 1 0 2.845876 0.791686 -0.888094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140105 0.3575724 0.2138612 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2718866682 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000004 -0.000717 Ang= -0.08 deg. 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(RB3LYP) = -809.099280533 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000027480 0.000012937 0.000002210 2 6 -0.000043713 0.000008408 -0.000017493 3 8 0.000027502 0.000007494 0.000001306 4 6 0.000005247 -0.000013908 0.000032007 5 8 -0.000037052 0.000011868 -0.000017148 6 6 -0.000004502 -0.000008370 -0.000004088 7 1 0.000001260 0.000001419 0.000000817 8 1 0.000000061 -0.000001052 -0.000000570 9 1 0.000000631 -0.000000187 0.000000330 10 6 -0.000007812 0.000001942 -0.000003633 11 1 0.000000184 0.000000008 0.000000989 12 1 0.000001821 -0.000000639 0.000001032 13 1 0.000001355 -0.000000189 0.000001623 14 1 0.000005384 -0.000003102 0.000008113 15 6 -0.000009728 0.000015980 0.000002949 16 6 -0.000009627 -0.000057842 0.000037336 17 6 0.000048572 0.000028935 -0.000036160 18 6 -0.000049857 0.000042156 0.000006518 19 6 -0.000004483 -0.000064937 0.000024528 20 6 0.000047602 0.000030501 -0.000033452 21 1 -0.000006367 -0.000002986 0.000000819 22 1 0.000000887 0.000006748 -0.000001482 23 1 0.000006608 -0.000004427 -0.000000652 24 1 -0.000002842 -0.000003226 0.000002488 25 1 -0.000002041 0.000002351 -0.000006803 26 1 0.000002109 -0.000002269 -0.000001514 27 6 0.000005222 0.000002551 -0.000000259 28 6 0.000033382 -0.000039010 0.000024384 29 6 -0.000047943 -0.000001033 -0.000015946 30 6 0.000026187 0.000049234 -0.000005659 31 6 0.000034064 -0.000045188 0.000019735 32 6 -0.000049133 0.000019880 -0.000018702 33 1 0.000005852 -0.000001541 0.000001006 34 1 -0.000002659 0.000003888 -0.000002737 35 1 -0.000004596 -0.000006709 0.000002658 36 1 0.000004195 0.000000746 0.000003760 37 1 -0.000003252 0.000009567 -0.000008310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064937 RMS 0.000020545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040345 RMS 0.000008649 Search for a local minimum. Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.45D-07 DEPred=-7.43D-08 R= 1.96D+00 Trust test= 1.96D+00 RLast= 9.54D-03 DXMaxT set to 2.27D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00262 0.00278 0.00334 0.00483 Eigenvalues --- 0.00971 0.01862 0.01960 0.02643 0.02705 Eigenvalues --- 0.02813 0.02825 0.02836 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.02859 0.02862 0.02864 Eigenvalues --- 0.02866 0.02868 0.02870 0.02888 0.04636 Eigenvalues --- 0.04923 0.05057 0.05346 0.05580 0.05582 Eigenvalues --- 0.05613 0.05615 0.06164 0.07588 0.08692 Eigenvalues --- 0.09144 0.09630 0.14795 0.15451 0.15799 Eigenvalues --- 0.15931 0.15940 0.15953 0.15986 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16009 0.16013 0.16025 0.16101 0.16698 Eigenvalues --- 0.17544 0.19979 0.20483 0.21931 0.22016 Eigenvalues --- 0.22031 0.22106 0.23380 0.23572 0.25468 Eigenvalues --- 0.27744 0.28675 0.28800 0.29540 0.30475 Eigenvalues --- 0.31632 0.31891 0.32113 0.32153 0.32161 Eigenvalues --- 0.32212 0.32214 0.32263 0.32648 0.33168 Eigenvalues --- 0.33190 0.33225 0.33241 0.33250 0.33295 Eigenvalues --- 0.33313 0.33496 0.33849 0.34281 0.36149 Eigenvalues --- 0.38990 0.41402 0.43834 0.49283 0.50414 Eigenvalues --- 0.50463 0.50723 0.53505 0.56108 0.56422 Eigenvalues --- 0.56608 0.56773 0.56846 0.58805 0.64967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.37742809D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.93546 -1.08704 -0.22802 0.34435 0.03525 Iteration 1 RMS(Cart)= 0.00132522 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93602 0.00000 0.00006 -0.00005 0.00001 2.93603 R2 2.69324 -0.00002 -0.00012 0.00001 -0.00011 2.69313 R3 2.08046 0.00000 0.00002 0.00000 0.00002 2.08048 R4 2.85187 0.00000 -0.00002 -0.00001 -0.00002 2.85184 R5 2.69300 0.00001 0.00011 -0.00001 0.00010 2.69310 R6 2.08052 0.00000 -0.00002 -0.00001 -0.00002 2.08049 R7 2.85185 -0.00001 -0.00007 0.00005 -0.00002 2.85183 R8 2.70908 -0.00002 0.00019 -0.00005 0.00014 2.70921 R9 2.70915 0.00002 -0.00009 0.00000 -0.00009 2.70906 R10 2.88474 -0.00001 -0.00008 -0.00001 -0.00010 2.88464 R11 2.88458 0.00000 0.00003 0.00001 0.00004 2.88462 R12 2.06826 0.00000 -0.00001 0.00000 -0.00001 2.06825 R13 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R14 2.06744 0.00000 -0.00001 0.00000 -0.00001 2.06743 R15 2.06743 0.00000 0.00000 0.00000 0.00001 2.06743 R16 2.06825 0.00000 0.00001 0.00000 0.00001 2.06826 R17 2.06869 0.00000 0.00000 0.00000 0.00001 2.06870 R18 2.64628 0.00003 0.00012 -0.00004 0.00008 2.64637 R19 2.64590 -0.00003 -0.00007 0.00000 -0.00007 2.64583 R20 2.63591 -0.00004 -0.00007 -0.00003 -0.00010 2.63581 R21 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R22 2.63922 0.00003 0.00006 0.00002 0.00008 2.63930 R23 2.05416 0.00000 0.00001 0.00000 0.00001 2.05416 R24 2.63765 -0.00004 -0.00005 -0.00003 -0.00008 2.63757 R25 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R26 2.63718 0.00003 0.00006 0.00003 0.00008 2.63727 R27 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R28 2.05463 0.00000 0.00001 -0.00001 0.00000 2.05463 R29 2.64645 -0.00002 -0.00006 0.00000 -0.00005 2.64640 R30 2.64574 0.00001 0.00008 -0.00003 0.00005 2.64579 R31 2.63566 0.00003 0.00007 0.00001 0.00008 2.63574 R32 2.05059 0.00000 0.00001 -0.00001 0.00000 2.05059 R33 2.63945 -0.00003 -0.00006 -0.00002 -0.00007 2.63938 R34 2.05417 0.00000 -0.00001 0.00000 0.00000 2.05416 R35 2.63741 0.00003 0.00007 0.00001 0.00007 2.63749 R36 2.05381 0.00000 0.00001 0.00000 0.00000 2.05381 R37 2.63744 -0.00004 -0.00007 -0.00002 -0.00009 2.63735 R38 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R39 2.05462 0.00000 0.00000 0.00001 0.00001 2.05463 A1 1.77464 0.00001 -0.00005 -0.00001 -0.00006 1.77458 A2 1.88930 0.00000 0.00002 -0.00001 0.00001 1.88931 A3 2.01392 0.00000 -0.00003 0.00003 0.00001 2.01393 A4 1.92720 0.00000 0.00006 0.00001 0.00007 1.92727 A5 1.93776 -0.00001 -0.00001 -0.00003 -0.00005 1.93772 A6 1.91619 0.00000 0.00001 0.00001 0.00002 1.91621 A7 1.77452 0.00000 0.00006 0.00002 0.00008 1.77459 A8 1.88925 0.00000 -0.00001 0.00003 0.00003 1.88927 A9 2.01388 0.00001 0.00004 -0.00001 0.00003 2.01391 A10 1.92739 0.00000 -0.00011 0.00001 -0.00010 1.92729 A11 1.93775 -0.00001 -0.00004 0.00001 -0.00002 1.93772 A12 1.91623 0.00000 0.00005 -0.00006 -0.00001 1.91623 A13 1.89556 -0.00001 0.00014 0.00002 0.00016 1.89572 A14 1.85619 0.00001 0.00000 0.00002 0.00002 1.85621 A15 1.92870 0.00000 -0.00007 -0.00001 -0.00008 1.92862 A16 1.88724 0.00000 -0.00004 0.00002 -0.00002 1.88722 A17 1.88735 0.00000 -0.00006 0.00000 -0.00006 1.88729 A18 1.92856 0.00000 0.00013 -0.00001 0.00012 1.92868 A19 1.97249 0.00000 0.00004 -0.00003 0.00001 1.97251 A20 1.89603 -0.00001 -0.00016 -0.00007 -0.00022 1.89580 A21 1.92567 0.00000 -0.00001 -0.00001 -0.00002 1.92565 A22 1.92463 0.00000 -0.00001 0.00002 0.00001 1.92464 A23 1.92104 0.00000 -0.00005 -0.00001 -0.00005 1.92099 A24 1.89917 0.00000 0.00001 -0.00001 0.00000 1.89917 A25 1.89751 0.00000 0.00002 0.00000 0.00002 1.89754 A26 1.89523 0.00000 0.00004 0.00000 0.00004 1.89527 A27 1.92092 0.00000 0.00005 0.00001 0.00006 1.92099 A28 1.92556 0.00000 0.00009 -0.00001 0.00008 1.92565 A29 1.92471 0.00000 -0.00008 0.00001 -0.00007 1.92464 A30 1.89755 0.00000 -0.00002 0.00000 -0.00002 1.89753 A31 1.89533 0.00000 -0.00004 -0.00001 -0.00005 1.89528 A32 1.89918 0.00000 -0.00001 0.00000 -0.00001 1.89917 A33 2.11327 0.00002 0.00006 0.00001 0.00007 2.11334 A34 2.09125 -0.00002 -0.00003 -0.00002 -0.00005 2.09120 A35 2.07803 0.00000 -0.00003 0.00001 -0.00002 2.07801 A36 2.10092 0.00000 0.00000 0.00000 0.00000 2.10091 A37 2.07908 0.00000 -0.00002 -0.00002 -0.00004 2.07904 A38 2.10294 0.00001 0.00002 0.00002 0.00004 2.10298 A39 2.09918 0.00001 0.00002 0.00001 0.00003 2.09920 A40 2.08900 0.00000 0.00000 0.00002 0.00002 2.08903 A41 2.09500 -0.00001 -0.00002 -0.00003 -0.00005 2.09495 A42 2.08824 0.00000 -0.00001 0.00000 -0.00001 2.08823 A43 2.09763 -0.00001 0.00000 -0.00004 -0.00005 2.09758 A44 2.09729 0.00001 0.00001 0.00005 0.00006 2.09735 A45 2.09560 0.00000 0.00000 -0.00001 -0.00001 2.09559 A46 2.09741 0.00001 0.00002 0.00004 0.00005 2.09746 A47 2.09015 -0.00001 -0.00001 -0.00003 -0.00004 2.09010 A48 2.10436 0.00000 0.00003 -0.00001 0.00002 2.10438 A49 2.08656 0.00001 0.00001 0.00003 0.00004 2.08660 A50 2.09226 -0.00001 -0.00004 -0.00002 -0.00006 2.09221 A51 2.11342 -0.00002 -0.00007 0.00001 -0.00006 2.11337 A52 2.09112 0.00002 0.00007 -0.00001 0.00005 2.09117 A53 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A54 2.10091 0.00000 0.00001 -0.00001 0.00000 2.10091 A55 2.07891 0.00001 0.00007 0.00002 0.00009 2.07900 A56 2.10312 -0.00001 -0.00008 -0.00001 -0.00009 2.10303 A57 2.09921 0.00000 -0.00002 0.00001 -0.00001 2.09920 A58 2.08912 0.00000 -0.00001 -0.00003 -0.00004 2.08909 A59 2.09484 0.00001 0.00003 0.00002 0.00005 2.09489 A60 2.08824 0.00000 0.00002 -0.00002 0.00000 2.08824 A61 2.09744 0.00001 0.00004 0.00003 0.00007 2.09751 A62 2.09749 -0.00001 -0.00006 -0.00001 -0.00007 2.09742 A63 2.09557 0.00000 0.00000 0.00001 0.00001 2.09558 A64 2.09758 -0.00001 -0.00005 0.00000 -0.00006 2.09752 A65 2.09000 0.00000 0.00006 -0.00001 0.00005 2.09005 A66 2.10437 0.00000 -0.00001 0.00001 0.00000 2.10437 A67 2.08670 -0.00001 -0.00006 0.00000 -0.00006 2.08664 A68 2.09212 0.00000 0.00006 -0.00001 0.00006 2.09217 D1 -0.62157 0.00000 -0.00002 -0.00003 -0.00005 -0.62161 D2 1.40866 0.00000 -0.00012 0.00000 -0.00011 1.40855 D3 -2.72006 0.00000 -0.00003 -0.00006 -0.00009 -2.72014 D4 1.40852 0.00000 0.00003 -0.00003 0.00001 1.40853 D5 -2.84444 0.00000 -0.00006 0.00000 -0.00006 -2.84450 D6 -0.68997 0.00000 0.00002 -0.00006 -0.00003 -0.69000 D7 -2.72018 0.00000 0.00004 0.00000 0.00005 -2.72013 D8 -0.68996 0.00000 -0.00005 0.00003 -0.00002 -0.68997 D9 1.46451 0.00000 0.00003 -0.00002 0.00001 1.46452 D10 0.51335 0.00000 0.00133 0.00021 0.00155 0.51489 D11 -1.48888 0.00000 0.00131 0.00023 0.00153 -1.48734 D12 2.66474 0.00000 0.00126 0.00023 0.00149 2.66623 D13 1.45953 0.00000 0.00013 -0.00006 0.00008 1.45960 D14 -1.64378 0.00000 0.00011 0.00001 0.00012 -1.64366 D15 -0.54746 0.00000 0.00022 -0.00004 0.00019 -0.54728 D16 2.63242 0.00000 0.00020 0.00003 0.00023 2.63265 D17 -2.68343 0.00000 0.00015 -0.00003 0.00012 -2.68332 D18 0.49645 0.00000 0.00013 0.00003 0.00016 0.49661 D19 0.51661 0.00000 -0.00132 -0.00018 -0.00149 0.51511 D20 -1.48557 -0.00001 -0.00129 -0.00023 -0.00152 -1.48709 D21 2.66787 0.00000 -0.00126 -0.00017 -0.00143 2.66644 D22 1.45967 0.00000 -0.00001 -0.00006 -0.00007 1.45960 D23 -1.64350 0.00000 -0.00009 -0.00004 -0.00014 -1.64364 D24 -0.54712 0.00000 -0.00008 -0.00009 -0.00017 -0.54729 D25 2.63289 0.00000 -0.00016 -0.00008 -0.00024 2.63265 D26 -2.68335 0.00001 0.00005 -0.00007 -0.00002 -2.68338 D27 0.49666 0.00000 -0.00004 -0.00005 -0.00009 0.49657 D28 -0.21823 0.00000 0.00212 0.00032 0.00245 -0.21578 D29 1.82617 0.00000 0.00202 0.00033 0.00235 1.82852 D30 -2.28977 0.00000 0.00200 0.00030 0.00230 -2.28747 D31 -0.21296 0.00000 -0.00214 -0.00033 -0.00247 -0.21542 D32 -2.28472 -0.00001 -0.00203 -0.00033 -0.00236 -2.28708 D33 1.83124 -0.00001 -0.00212 -0.00029 -0.00241 1.82882 D34 1.13171 0.00000 -0.00015 -0.00010 -0.00025 1.13146 D35 -3.05301 0.00000 -0.00016 -0.00010 -0.00026 -3.05327 D36 -0.96239 0.00000 -0.00014 -0.00009 -0.00024 -0.96263 D37 -3.12640 0.00000 -0.00022 -0.00008 -0.00030 -3.12670 D38 -1.02794 0.00000 -0.00023 -0.00008 -0.00031 -1.02824 D39 1.06268 0.00000 -0.00021 -0.00007 -0.00028 1.06240 D40 -0.98576 0.00000 -0.00008 -0.00010 -0.00018 -0.98594 D41 1.11271 0.00000 -0.00008 -0.00010 -0.00019 1.11252 D42 -3.07986 0.00000 -0.00007 -0.00010 -0.00016 -3.08003 D43 1.06204 0.00000 0.00035 0.00004 0.00039 1.06243 D44 -3.12714 0.00000 0.00042 0.00004 0.00046 -3.12667 D45 -1.02867 0.00000 0.00042 0.00004 0.00045 -1.02822 D46 -0.96289 0.00000 0.00031 0.00000 0.00031 -0.96258 D47 1.13112 0.00000 0.00038 0.00000 0.00038 1.13150 D48 -3.05360 0.00000 0.00037 0.00000 0.00037 -3.05323 D49 -3.08040 0.00000 0.00026 0.00002 0.00029 -3.08011 D50 -0.98639 0.00000 0.00033 0.00003 0.00036 -0.98603 D51 1.11207 0.00000 0.00033 0.00002 0.00035 1.11242 D52 -3.10049 0.00000 -0.00006 0.00000 -0.00006 -3.10054 D53 0.06503 0.00000 0.00001 -0.00008 -0.00007 0.06496 D54 0.00297 0.00000 0.00003 -0.00002 0.00001 0.00298 D55 -3.11470 0.00000 0.00009 -0.00009 0.00000 -3.11470 D56 3.09477 0.00000 0.00010 -0.00003 0.00007 3.09484 D57 -0.04562 0.00000 0.00007 0.00001 0.00008 -0.04554 D58 -0.00918 0.00000 0.00001 -0.00001 0.00000 -0.00918 D59 3.13362 0.00000 -0.00002 0.00003 0.00001 3.13363 D60 0.00434 0.00000 -0.00004 0.00001 -0.00003 0.00432 D61 -3.13264 0.00000 -0.00009 0.00006 -0.00003 -3.13267 D62 3.12169 0.00000 -0.00011 0.00009 -0.00001 3.12167 D63 -0.01530 0.00000 -0.00015 0.00014 -0.00002 -0.01531 D64 -0.00550 0.00000 0.00001 0.00002 0.00003 -0.00548 D65 -3.13973 0.00000 -0.00003 0.00005 0.00002 -3.13971 D66 3.13146 0.00000 0.00006 -0.00003 0.00003 3.13150 D67 -0.00277 0.00000 0.00002 0.00001 0.00003 -0.00274 D68 -0.00068 0.00000 0.00003 -0.00005 -0.00001 -0.00069 D69 -3.13361 0.00000 0.00007 -0.00003 0.00004 -3.13357 D70 3.13355 0.00000 0.00007 -0.00008 -0.00001 3.13355 D71 0.00062 0.00000 0.00010 -0.00006 0.00004 0.00066 D72 0.00808 0.00000 -0.00005 0.00004 0.00000 0.00808 D73 -3.13472 0.00000 -0.00002 0.00000 -0.00001 -3.13473 D74 3.14105 0.00000 -0.00008 0.00002 -0.00005 3.14100 D75 -0.00175 0.00000 -0.00005 -0.00002 -0.00006 -0.00181 D76 -3.10062 0.00000 -0.00001 0.00004 0.00004 -3.10058 D77 0.06479 0.00000 -0.00004 0.00009 0.00005 0.06484 D78 0.00296 0.00000 0.00002 -0.00002 0.00000 0.00296 D79 -3.11481 0.00000 -0.00001 0.00002 0.00001 -3.11480 D80 3.09490 0.00000 0.00000 -0.00004 -0.00004 3.09486 D81 -0.04549 0.00000 -0.00004 -0.00001 -0.00004 -0.04553 D82 -0.00918 0.00000 -0.00002 0.00003 0.00000 -0.00918 D83 3.13362 0.00000 -0.00006 0.00006 0.00000 3.13362 D84 0.00433 0.00000 0.00001 0.00000 0.00001 0.00434 D85 -3.13258 0.00000 0.00001 -0.00003 -0.00002 -3.13260 D86 3.12177 0.00000 0.00004 -0.00004 0.00000 3.12177 D87 -0.01514 0.00000 0.00004 -0.00008 -0.00003 -0.01517 D88 -0.00544 0.00000 -0.00003 0.00001 -0.00002 -0.00547 D89 -3.13962 0.00000 -0.00003 -0.00002 -0.00005 -3.13967 D90 3.13145 0.00000 -0.00003 0.00005 0.00001 3.13146 D91 -0.00273 0.00000 -0.00003 0.00002 -0.00001 -0.00275 D92 -0.00075 0.00000 0.00003 -0.00001 0.00002 -0.00073 D93 -3.13362 0.00000 -0.00009 0.00007 -0.00002 -3.13364 D94 3.13343 0.00000 0.00003 0.00002 0.00005 3.13348 D95 0.00056 0.00000 -0.00009 0.00009 0.00001 0.00056 D96 0.00812 0.00000 0.00000 -0.00001 -0.00001 0.00811 D97 -3.13468 0.00000 0.00003 -0.00004 -0.00001 -3.13469 D98 3.14104 0.00000 0.00011 -0.00008 0.00003 3.14107 D99 -0.00177 0.00000 0.00015 -0.00012 0.00003 -0.00174 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006305 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-4.368410D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057617 -0.104422 0.004640 2 6 0 0.139185 0.041701 1.538863 3 8 0 1.552445 -0.093872 1.662578 4 6 0 2.165472 0.387558 0.459337 5 8 0 1.109799 0.539773 -0.498534 6 6 0 2.796889 1.757680 0.692219 7 1 0 3.620238 1.680066 1.409116 8 1 0 3.184738 2.161446 -0.248493 9 1 0 2.050498 2.452459 1.088582 10 6 0 3.169979 -0.659879 -0.013923 11 1 0 2.657365 -1.603017 -0.225204 12 1 0 3.671786 -0.320909 -0.925604 13 1 0 3.924513 -0.838253 0.758895 14 1 0 -0.176744 1.054790 1.832001 15 6 0 -0.578921 -0.982009 2.383731 16 6 0 -0.018491 -2.242664 2.624099 17 6 0 -0.716767 -3.194998 3.366373 18 6 0 -1.984836 -2.901674 3.872944 19 6 0 -2.548680 -1.646638 3.638302 20 6 0 -1.846753 -0.691351 2.901843 21 1 0 -2.286270 0.287518 2.726391 22 1 0 -3.531721 -1.406611 4.034795 23 1 0 -2.526859 -3.644235 4.452610 24 1 0 -0.267747 -4.167123 3.553344 25 1 0 0.974535 -2.460189 2.244522 26 1 0 -0.042237 -1.176733 -0.244346 27 6 0 -1.308637 0.531203 -0.550703 28 6 0 -1.347376 1.894692 -0.867816 29 6 0 -2.525813 2.477090 -1.334175 30 6 0 -3.680748 1.706180 -1.484478 31 6 0 -3.648730 0.346385 -1.171585 32 6 0 -2.467495 -0.237753 -0.711981 33 1 0 -2.444412 -1.298689 -0.475295 34 1 0 -4.540383 -0.263173 -1.292340 35 1 0 -4.597668 2.161232 -1.849697 36 1 0 -2.541245 3.534659 -1.585007 37 1 0 -0.443190 2.486134 -0.767100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553680 0.000000 3 O 2.311097 1.425128 0.000000 4 C 2.321835 2.321817 1.433654 0.000000 5 O 1.425142 2.311093 2.295178 1.433573 0.000000 6 C 3.476837 3.274872 2.432793 1.526485 2.397386 7 H 4.322449 3.849520 2.736213 2.165410 3.352864 8 H 3.963722 4.118659 3.376837 2.164856 2.645319 9 H 3.486648 3.109280 2.657316 2.161709 2.657483 10 C 3.275095 3.476934 2.397380 1.526477 2.432767 11 H 3.109621 3.486870 2.657459 2.161699 2.657295 12 H 3.849761 4.322540 3.352885 2.165402 2.736227 13 H 4.118830 3.963758 2.645269 2.164849 3.376788 14 H 2.167305 1.100950 2.082840 2.795600 2.711425 15 C 2.588820 1.509125 2.419002 3.620870 3.670837 16 C 3.381594 2.533953 2.830136 4.046474 4.331954 17 C 4.613826 3.814271 4.203478 5.439932 5.676474 18 C 5.148065 4.315420 5.028104 6.300541 6.366328 19 C 4.667690 3.805621 4.809761 6.038792 5.939551 20 C 3.455326 2.517743 3.667057 4.819526 4.671127 21 H 3.539554 2.711730 4.001611 4.996754 4.690102 22 H 5.477887 4.669350 5.761896 6.961390 6.773713 23 H 6.197731 5.402206 6.085235 7.363393 7.432700 24 H 5.398425 4.683794 4.845562 6.019847 6.361621 25 H 3.410579 2.730425 2.504416 3.565793 4.067238 26 H 1.100945 2.167332 2.711450 2.795739 2.082832 27 C 1.509131 2.588839 3.670848 3.620808 2.419014 28 C 2.533992 3.381648 4.332003 4.046344 2.830174 29 C 3.814265 4.613857 5.676492 5.439760 4.203471 30 C 4.315418 5.148103 6.366354 6.300435 5.028115 31 C 3.805630 4.667725 5.939573 6.038754 4.809781 32 C 2.517705 3.455311 4.671098 4.819480 3.667035 33 H 2.711716 3.539555 4.690091 4.996799 4.001612 34 H 4.669320 5.477865 6.773681 6.961344 5.761892 35 H 5.402205 6.197784 7.432729 7.363262 6.085224 36 H 4.683833 5.398520 6.361709 6.019699 4.845605 37 H 2.730427 3.410554 4.067226 3.565570 2.504441 6 7 8 9 10 6 C 0.000000 7 H 1.094472 0.000000 8 H 1.094711 1.780184 0.000000 9 H 1.094039 1.778599 1.777346 0.000000 10 C 2.546061 2.775449 2.831098 3.486460 0.000000 11 H 3.486462 3.791670 3.801295 4.305950 1.094039 12 H 2.775487 3.075301 2.618737 3.791714 1.094474 13 H 2.831052 2.618645 3.249660 3.801238 1.094708 14 H 3.261234 3.871288 4.105204 2.732536 4.189042 15 C 4.665105 5.066503 5.565522 4.515176 4.461699 16 C 5.259399 5.486742 6.156999 5.355623 4.430655 17 C 6.635201 6.812247 7.548542 6.688785 5.741081 18 C 7.395369 7.647198 8.327419 7.259705 6.834141 19 C 6.988841 7.354711 7.904477 6.667541 6.856785 20 C 5.695929 6.143276 6.586271 5.325412 5.802609 21 H 5.669016 6.209769 6.503343 5.116340 6.178797 22 H 7.825398 8.220236 8.728597 7.398226 7.865272 23 H 8.465431 8.683193 9.403650 8.332980 7.830086 24 H 7.258190 7.341918 8.150117 7.434257 6.069935 25 H 4.849850 4.983910 5.697335 5.160233 3.627900 26 H 4.189101 4.930411 4.642932 4.396279 3.261681 27 C 4.461440 5.427208 4.789514 4.202650 4.665277 28 C 4.430284 5.468791 4.582006 3.960321 5.259417 29 C 5.740642 6.777523 5.821402 5.178125 6.635185 30 C 6.833772 7.853532 6.990695 6.326511 7.395487 31 C 6.856494 7.827937 7.130415 6.482676 6.989101 32 C 5.802351 6.725889 6.157817 5.558015 5.696191 33 H 6.178650 7.014554 6.611452 6.059788 5.669420 34 H 7.864978 8.813045 8.163692 7.515527 7.825688 35 H 7.829666 8.853551 7.945420 7.274367 8.465523 36 H 6.069521 7.097052 6.038117 5.422484 7.258135 37 H 3.627447 4.679434 3.679162 3.108564 4.849708 11 12 13 14 15 11 H 0.000000 12 H 1.778597 0.000000 13 H 1.777351 1.780183 0.000000 14 H 4.396385 4.930326 4.642787 0.000000 15 C 4.203063 5.427454 4.789746 2.148186 0.000000 16 C 3.960793 5.469157 4.582426 3.394947 1.400396 17 C 5.178668 6.777968 5.821912 4.550453 2.425265 18 C 6.327034 7.853902 6.991095 4.805024 2.807039 19 C 6.483170 7.828217 7.130687 4.023247 2.428092 20 C 5.558475 6.726132 6.158028 2.642442 1.400114 21 H 6.060162 7.014676 6.611522 2.416349 2.155030 22 H 7.516046 8.813332 8.163943 4.708149 3.409594 23 H 7.274936 8.853975 7.945896 5.871241 3.893864 24 H 5.422947 7.097482 6.038655 5.499062 3.407313 25 H 3.109053 4.679891 3.679692 3.721653 2.148865 26 H 2.733118 3.871758 4.105626 3.051066 2.689375 27 C 4.515531 5.066682 5.565637 2.689350 3.381301 28 C 5.355826 5.486731 6.156947 3.060201 4.408910 29 C 6.688977 6.812192 7.548453 4.191149 5.438619 30 C 7.260044 7.647300 8.327476 4.868407 5.640100 31 C 6.668031 7.354980 7.904690 4.645218 4.881457 32 C 5.325889 6.143560 6.586490 3.659243 3.701900 33 H 5.116961 6.210210 6.503724 4.000599 3.428465 34 H 7.398752 8.220556 8.728845 5.526290 5.451917 35 H 8.333310 8.683251 9.403682 5.858642 6.629646 36 H 7.434401 7.341796 8.149985 4.839066 6.324704 37 H 5.160257 4.983738 5.697108 2.979105 4.687662 16 17 18 19 20 16 C 0.000000 17 C 1.394812 0.000000 18 C 2.420831 1.396658 0.000000 19 C 2.790289 2.413974 1.395741 0.000000 20 C 2.413764 2.785840 2.418188 1.395581 0.000000 21 H 3.399280 3.873091 3.402410 2.154391 1.087264 22 H 3.877091 3.401335 2.157374 1.086825 2.152741 23 H 3.405843 2.158277 1.086830 2.157306 3.403961 24 H 2.151550 1.087017 2.156827 3.400400 3.872817 25 H 1.085125 2.158471 3.406544 3.875246 3.394190 26 H 3.060188 4.191143 4.868387 4.645216 3.659287 27 C 4.408875 5.438600 5.640083 4.881440 3.701929 28 C 5.574686 6.650637 6.773942 5.855703 4.598622 29 C 6.650614 7.585537 7.505854 6.459968 5.333290 30 C 6.773914 7.505830 7.267077 6.226222 5.324613 31 C 5.855683 6.459943 6.226211 5.321397 4.573493 32 C 4.598557 5.333228 5.324563 4.573457 3.694699 33 H 4.047521 4.619433 4.657032 4.129603 3.482975 34 H 6.301142 6.702182 6.338191 5.494733 5.003014 35 H 7.770329 8.423656 8.075180 6.986871 6.187237 36 H 7.580126 8.551793 8.457257 7.357231 6.202685 37 H 5.834563 7.031053 7.275655 6.396910 5.052479 21 22 23 24 25 21 H 0.000000 22 H 2.476518 0.000000 23 H 4.300744 2.488228 0.000000 24 H 4.960052 4.301831 2.487102 0.000000 25 H 4.291264 4.962000 4.305505 2.483929 0.000000 26 H 4.000624 5.526336 5.858610 4.838982 2.979187 27 C 3.428483 5.451973 6.629592 6.324628 4.687706 28 C 4.047574 6.301235 7.770317 7.580097 5.834631 29 C 4.619502 6.702299 8.423628 8.551741 7.031090 30 C 4.657101 6.338300 8.075111 8.457182 7.275695 31 C 4.129647 5.494823 6.986789 7.357157 6.396970 32 C 3.482981 5.003068 6.187136 6.202567 5.052495 33 H 3.576570 4.640559 5.458263 5.403306 4.520585 34 H 4.640526 5.541047 6.963498 7.548304 6.910180 35 H 5.458384 6.963691 8.815372 9.380254 8.316827 36 H 5.403433 7.548467 9.380274 9.533566 7.934999 37 H 4.520546 6.910187 8.316759 7.934913 5.962040 26 27 28 29 30 26 H 0.000000 27 C 2.148178 0.000000 28 C 3.394960 1.400416 0.000000 29 C 4.550417 2.425247 1.394772 0.000000 30 C 4.804985 2.807030 2.420833 1.396699 0.000000 31 C 4.023239 2.428103 2.790297 2.413976 1.395697 32 C 2.642394 1.400091 2.413768 2.785839 2.418184 33 H 2.416331 2.155035 3.399300 3.873087 3.402384 34 H 4.708099 3.409580 3.877098 3.401365 2.157369 35 H 5.871211 3.893855 3.405808 2.158267 1.086830 36 H 5.499056 3.407323 2.151552 1.087017 2.156828 37 H 3.721643 2.148856 1.085126 2.158465 3.406573 31 32 33 34 35 31 C 0.000000 32 C 1.395624 0.000000 33 H 2.154407 1.087261 0.000000 34 H 1.086825 2.152748 2.476479 0.000000 35 H 2.157311 3.403992 4.300761 2.488306 0.000000 36 H 3.400372 3.872816 4.960049 4.301829 2.487014 37 H 3.875257 3.394173 4.291261 4.962011 4.305492 36 37 36 H 0.000000 37 H 2.483991 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541110 0.562662 0.557460 2 6 0 -0.541065 0.562812 -0.557358 3 8 0 -1.048096 1.891623 -0.466968 4 6 0 0.000332 2.750749 0.000008 5 8 0 1.048386 1.891401 0.467166 6 6 0 0.552353 3.592864 -1.147281 7 1 0 -0.216726 4.275263 -1.522405 8 1 0 1.410765 4.180998 -0.807253 9 1 0 0.876398 2.944441 -1.966709 10 6 0 -0.551489 3.593315 1.147051 11 1 0 -0.875766 2.945193 1.966626 12 1 0 0.217783 4.275571 1.522046 13 1 0 -1.409699 4.181628 0.806833 14 1 0 -0.039210 0.408048 -1.524975 15 6 0 -1.645866 -0.450986 -0.386809 16 6 0 -2.754754 -0.182290 0.425151 17 6 0 -3.743316 -1.148533 0.611207 18 6 0 -3.633771 -2.396101 -0.007038 19 6 0 -2.531872 -2.670005 -0.818757 20 6 0 -1.546564 -1.700480 -1.010687 21 1 0 -0.692757 -1.914943 -1.648779 22 1 0 -2.441706 -3.635275 -1.309992 23 1 0 -4.405809 -3.147264 0.137565 24 1 0 -4.603533 -0.925195 1.237108 25 1 0 -2.845398 0.794569 0.888862 26 1 0 0.039266 0.407932 1.525081 27 6 0 1.645739 -0.451321 0.386839 28 6 0 2.754712 -0.182777 -0.425089 29 6 0 3.743086 -1.149157 -0.611150 30 6 0 3.633292 -2.396777 0.007037 31 6 0 2.531341 -2.670538 0.818659 32 6 0 1.546180 -1.700811 1.010633 33 1 0 0.692336 -1.915185 1.648701 34 1 0 2.440903 -3.635828 1.309805 35 1 0 4.405267 -3.148000 -0.137595 36 1 0 4.603415 -0.925978 -1.236955 37 1 0 2.845460 0.794076 -0.888794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140195 0.3575644 0.2138608 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2725906550 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000002 -0.000521 Ang= -0.06 deg. 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(RB3LYP) = -809.099280601 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000002640 0.000000243 0.000011263 2 6 -0.000008558 0.000004152 -0.000011813 3 8 0.000008097 0.000006965 -0.000015697 4 6 0.000002535 -0.000010087 0.000030556 5 8 -0.000007808 0.000005414 -0.000012863 6 6 -0.000000499 -0.000000617 -0.000002673 7 1 0.000000212 0.000000131 0.000000278 8 1 0.000000145 0.000000226 0.000000420 9 1 0.000000195 0.000000357 0.000000370 10 6 0.000000325 0.000000686 -0.000004252 11 1 0.000000088 -0.000000215 0.000000230 12 1 -0.000000077 -0.000000125 0.000000451 13 1 0.000000447 -0.000000421 0.000000002 14 1 0.000000908 -0.000001017 0.000003300 15 6 -0.000005728 -0.000003191 0.000005536 16 6 -0.000004881 -0.000011652 0.000011707 17 6 0.000018406 0.000006626 -0.000014080 18 6 -0.000020629 0.000017739 0.000001239 19 6 -0.000000617 -0.000026393 0.000010836 20 6 0.000015789 0.000013113 -0.000012207 21 1 -0.000002037 -0.000001426 0.000001089 22 1 0.000000038 0.000002670 -0.000001972 23 1 0.000003612 -0.000002263 0.000000212 24 1 -0.000001460 -0.000000814 0.000002061 25 1 -0.000000938 0.000000297 -0.000003515 26 1 0.000000069 -0.000000595 -0.000000518 27 6 -0.000000908 0.000000851 -0.000001634 28 6 0.000009542 -0.000007649 0.000007039 29 6 -0.000015383 -0.000003192 -0.000005179 30 6 0.000007704 0.000015608 -0.000002247 31 6 0.000008016 -0.000012049 0.000007589 32 6 -0.000009122 0.000006059 -0.000005321 33 1 0.000000210 -0.000000081 0.000001176 34 1 -0.000000175 0.000000419 -0.000002427 35 1 -0.000001247 -0.000002088 0.000001366 36 1 0.000001949 0.000000581 0.000002209 37 1 -0.000000859 0.000001737 -0.000002530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030556 RMS 0.000007613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017024 RMS 0.000003044 Search for a local minimum. Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -6.71D-08 DEPred=-4.37D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.10D-03 DXMaxT set to 2.27D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00262 0.00278 0.00341 0.00484 Eigenvalues --- 0.00967 0.01862 0.01962 0.02644 0.02736 Eigenvalues --- 0.02809 0.02825 0.02834 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.02860 0.02862 0.02864 Eigenvalues --- 0.02865 0.02867 0.02870 0.02889 0.04572 Eigenvalues --- 0.04917 0.05053 0.05340 0.05579 0.05582 Eigenvalues --- 0.05608 0.05614 0.06150 0.07598 0.08690 Eigenvalues --- 0.09166 0.09698 0.14271 0.15008 0.15729 Eigenvalues --- 0.15861 0.15938 0.15952 0.15979 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16008 0.16017 0.16027 0.16068 0.16167 Eigenvalues --- 0.17609 0.19731 0.20486 0.21941 0.22014 Eigenvalues --- 0.22033 0.22083 0.23394 0.23561 0.25097 Eigenvalues --- 0.27718 0.28635 0.28760 0.28865 0.30487 Eigenvalues --- 0.31566 0.31850 0.32102 0.32154 0.32159 Eigenvalues --- 0.32209 0.32221 0.32267 0.32393 0.33104 Eigenvalues --- 0.33188 0.33212 0.33234 0.33249 0.33272 Eigenvalues --- 0.33301 0.33449 0.33547 0.33884 0.34338 Eigenvalues --- 0.38899 0.40358 0.43602 0.47292 0.50327 Eigenvalues --- 0.50460 0.50628 0.51062 0.55870 0.56376 Eigenvalues --- 0.56455 0.56775 0.56823 0.56878 0.64038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.36935183D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.46557 -0.73254 0.13947 0.28485 -0.15734 Iteration 1 RMS(Cart)= 0.00010754 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93603 -0.00001 -0.00002 -0.00001 -0.00004 2.93599 R2 2.69313 0.00000 -0.00002 0.00001 0.00000 2.69312 R3 2.08048 0.00000 0.00000 0.00000 0.00001 2.08049 R4 2.85184 0.00000 0.00001 -0.00001 0.00000 2.85185 R5 2.69310 0.00000 0.00003 0.00000 0.00003 2.69313 R6 2.08049 0.00000 -0.00001 0.00000 0.00000 2.08049 R7 2.85183 0.00000 0.00001 0.00000 0.00001 2.85184 R8 2.70921 -0.00002 -0.00003 -0.00002 -0.00005 2.70916 R9 2.70906 0.00001 0.00004 0.00001 0.00005 2.70911 R10 2.88464 0.00000 -0.00001 0.00001 -0.00001 2.88463 R11 2.88462 0.00000 0.00000 0.00001 0.00001 2.88463 R12 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R13 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R14 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R15 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R16 2.06826 0.00000 0.00000 0.00000 0.00000 2.06825 R17 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R18 2.64637 0.00000 0.00002 0.00000 0.00002 2.64638 R19 2.64583 -0.00001 -0.00002 0.00000 -0.00003 2.64580 R20 2.63581 -0.00001 -0.00004 0.00000 -0.00004 2.63577 R21 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R22 2.63930 0.00001 0.00003 0.00001 0.00004 2.63934 R23 2.05416 0.00000 0.00000 0.00000 0.00000 2.05417 R24 2.63757 -0.00001 -0.00004 0.00000 -0.00005 2.63752 R25 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R26 2.63727 0.00001 0.00004 0.00000 0.00004 2.63731 R27 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R28 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 R29 2.64640 0.00000 -0.00002 0.00000 -0.00002 2.64639 R30 2.64579 0.00000 0.00001 0.00000 0.00001 2.64580 R31 2.63574 0.00001 0.00003 0.00000 0.00003 2.63577 R32 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R33 2.63938 -0.00001 -0.00003 0.00000 -0.00003 2.63935 R34 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R35 2.63749 0.00001 0.00003 0.00000 0.00003 2.63751 R36 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R37 2.63735 -0.00001 -0.00004 0.00000 -0.00003 2.63731 R38 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R39 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A1 1.77458 0.00000 0.00001 0.00000 0.00000 1.77458 A2 1.88931 0.00000 -0.00001 0.00001 0.00000 1.88931 A3 2.01393 0.00000 0.00000 0.00000 0.00001 2.01393 A4 1.92727 0.00000 0.00000 0.00001 0.00000 1.92727 A5 1.93772 0.00000 0.00000 0.00000 -0.00001 1.93771 A6 1.91621 0.00000 0.00000 -0.00001 -0.00001 1.91621 A7 1.77459 0.00000 -0.00001 -0.00001 -0.00001 1.77458 A8 1.88927 0.00000 0.00003 0.00001 0.00004 1.88931 A9 2.01391 0.00000 0.00003 -0.00001 0.00003 2.01394 A10 1.92729 0.00000 -0.00002 0.00000 -0.00002 1.92728 A11 1.93772 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A12 1.91623 0.00000 -0.00002 0.00001 -0.00002 1.91621 A13 1.89572 0.00000 0.00001 0.00002 0.00002 1.89574 A14 1.85621 0.00000 0.00000 -0.00001 -0.00001 1.85621 A15 1.92862 0.00000 0.00002 0.00000 0.00002 1.92864 A16 1.88722 0.00000 0.00001 0.00002 0.00003 1.88725 A17 1.88729 0.00000 -0.00002 0.00000 -0.00002 1.88727 A18 1.92868 0.00000 -0.00001 -0.00001 -0.00002 1.92866 A19 1.97251 0.00000 0.00000 0.00000 0.00000 1.97250 A20 1.89580 0.00000 -0.00003 -0.00001 -0.00004 1.89577 A21 1.92565 0.00000 0.00001 -0.00001 0.00000 1.92565 A22 1.92464 0.00000 0.00000 0.00001 0.00000 1.92464 A23 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A24 1.89917 0.00000 0.00000 0.00000 0.00000 1.89916 A25 1.89754 0.00000 0.00000 0.00000 0.00000 1.89753 A26 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A27 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A28 1.92565 0.00000 0.00001 0.00000 0.00001 1.92565 A29 1.92464 0.00000 0.00000 0.00000 0.00000 1.92464 A30 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A31 1.89528 0.00000 -0.00001 0.00000 -0.00001 1.89527 A32 1.89917 0.00000 -0.00001 0.00000 0.00000 1.89916 A33 2.11334 0.00000 0.00003 -0.00001 0.00002 2.11336 A34 2.09120 0.00000 -0.00003 0.00001 -0.00003 2.09118 A35 2.07801 0.00000 0.00000 0.00001 0.00001 2.07802 A36 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A37 2.07904 0.00000 -0.00002 0.00000 -0.00002 2.07902 A38 2.10298 0.00000 0.00002 0.00000 0.00002 2.10300 A39 2.09920 0.00000 0.00001 -0.00001 0.00001 2.09921 A40 2.08903 0.00000 0.00002 0.00001 0.00003 2.08905 A41 2.09495 0.00000 -0.00003 0.00000 -0.00003 2.09492 A42 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A43 2.09758 0.00000 -0.00003 -0.00001 -0.00004 2.09754 A44 2.09735 0.00000 0.00004 0.00000 0.00004 2.09739 A45 2.09559 0.00000 -0.00001 0.00000 0.00000 2.09558 A46 2.09746 0.00000 0.00003 0.00001 0.00004 2.09750 A47 2.09010 0.00000 -0.00003 -0.00001 -0.00003 2.09007 A48 2.10438 0.00000 0.00000 -0.00001 0.00000 2.10437 A49 2.08660 0.00000 0.00002 0.00000 0.00003 2.08663 A50 2.09221 0.00000 -0.00003 0.00000 -0.00003 2.09218 A51 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A52 2.09117 0.00000 0.00002 -0.00001 0.00001 2.09118 A53 2.07802 0.00000 -0.00001 0.00000 0.00000 2.07802 A54 2.10091 0.00000 0.00000 -0.00001 0.00000 2.10091 A55 2.07900 0.00000 0.00004 -0.00001 0.00003 2.07903 A56 2.10303 0.00000 -0.00004 0.00001 -0.00003 2.10300 A57 2.09920 0.00000 0.00000 0.00000 0.00000 2.09921 A58 2.08909 0.00000 -0.00002 -0.00001 -0.00003 2.08906 A59 2.09489 0.00000 0.00002 0.00000 0.00003 2.09491 A60 2.08824 0.00000 -0.00001 0.00000 -0.00001 2.08823 A61 2.09751 0.00000 0.00004 0.00000 0.00003 2.09754 A62 2.09742 0.00000 -0.00003 0.00000 -0.00003 2.09739 A63 2.09558 0.00000 0.00001 0.00000 0.00000 2.09558 A64 2.09752 0.00000 -0.00002 0.00000 -0.00002 2.09750 A65 2.09005 0.00000 0.00001 0.00000 0.00001 2.09006 A66 2.10437 0.00000 0.00001 0.00000 0.00001 2.10438 A67 2.08664 0.00000 -0.00002 0.00001 -0.00001 2.08663 A68 2.09217 0.00000 0.00001 -0.00001 0.00001 2.09218 D1 -0.62161 0.00000 -0.00002 -0.00002 -0.00004 -0.62165 D2 1.40855 0.00000 -0.00004 -0.00001 -0.00005 1.40850 D3 -2.72014 0.00000 -0.00002 0.00000 -0.00002 -2.72016 D4 1.40853 0.00000 -0.00002 -0.00001 -0.00003 1.40850 D5 -2.84450 0.00000 -0.00004 -0.00001 -0.00004 -2.84454 D6 -0.69000 0.00000 -0.00002 0.00001 -0.00002 -0.69002 D7 -2.72013 0.00000 -0.00002 -0.00001 -0.00004 -2.72017 D8 -0.68997 0.00000 -0.00004 -0.00001 -0.00005 -0.69002 D9 1.46452 0.00000 -0.00002 0.00000 -0.00002 1.46450 D10 0.51489 0.00000 0.00008 0.00004 0.00012 0.51502 D11 -1.48734 0.00000 0.00008 0.00003 0.00012 -1.48723 D12 2.66623 0.00000 0.00009 0.00004 0.00013 2.66636 D13 1.45960 0.00000 0.00004 -0.00008 -0.00004 1.45957 D14 -1.64366 0.00000 0.00005 -0.00008 -0.00004 -1.64369 D15 -0.54728 0.00000 0.00003 -0.00008 -0.00004 -0.54732 D16 2.63265 0.00000 0.00004 -0.00008 -0.00004 2.63261 D17 -2.68332 0.00000 0.00004 -0.00008 -0.00004 -2.68336 D18 0.49661 0.00000 0.00004 -0.00008 -0.00004 0.49657 D19 0.51511 0.00000 -0.00005 -0.00001 -0.00006 0.51506 D20 -1.48709 0.00000 -0.00007 -0.00002 -0.00009 -1.48718 D21 2.66644 0.00000 -0.00002 -0.00002 -0.00004 2.66640 D22 1.45960 0.00000 -0.00004 0.00003 -0.00001 1.45959 D23 -1.64364 0.00000 -0.00005 0.00002 -0.00003 -1.64367 D24 -0.54729 0.00000 -0.00004 0.00004 0.00000 -0.54729 D25 2.63265 0.00000 -0.00006 0.00004 -0.00002 2.63263 D26 -2.68338 0.00000 0.00000 0.00004 0.00005 -2.68333 D27 0.49657 0.00000 -0.00001 0.00004 0.00003 0.49660 D28 -0.21578 0.00000 0.00010 0.00004 0.00013 -0.21565 D29 1.82852 0.00000 0.00009 0.00003 0.00011 1.82864 D30 -2.28747 0.00000 0.00010 0.00004 0.00014 -2.28732 D31 -0.21542 0.00000 -0.00011 -0.00005 -0.00016 -0.21558 D32 -2.28708 0.00000 -0.00012 -0.00004 -0.00016 -2.28724 D33 1.82882 0.00000 -0.00010 -0.00003 -0.00013 1.82869 D34 1.13146 0.00000 0.00000 0.00001 0.00001 1.13148 D35 -3.05327 0.00000 0.00000 0.00002 0.00001 -3.05325 D36 -0.96263 0.00000 0.00000 0.00002 0.00002 -0.96261 D37 -3.12670 0.00000 0.00000 0.00000 0.00001 -3.12669 D38 -1.02824 0.00000 0.00000 0.00000 0.00000 -1.02824 D39 1.06240 0.00000 0.00000 0.00001 0.00001 1.06240 D40 -0.98594 0.00000 -0.00002 -0.00001 -0.00004 -0.98597 D41 1.11252 0.00000 -0.00002 -0.00001 -0.00004 1.11248 D42 -3.08003 0.00000 -0.00002 -0.00001 -0.00003 -3.08006 D43 1.06243 0.00000 0.00001 -0.00003 -0.00002 1.06241 D44 -3.12667 0.00000 0.00002 -0.00004 -0.00001 -3.12669 D45 -1.02822 0.00000 0.00002 -0.00003 -0.00001 -1.02823 D46 -0.96258 0.00000 0.00001 -0.00003 -0.00002 -0.96261 D47 1.13150 0.00000 0.00002 -0.00003 -0.00002 1.13148 D48 -3.05323 0.00000 0.00002 -0.00003 -0.00002 -3.05325 D49 -3.08011 0.00000 0.00004 -0.00002 0.00002 -3.08009 D50 -0.98603 0.00000 0.00005 -0.00002 0.00003 -0.98600 D51 1.11242 0.00000 0.00005 -0.00002 0.00003 1.11245 D52 -3.10054 0.00000 -0.00003 0.00000 -0.00003 -3.10057 D53 0.06496 0.00000 -0.00008 0.00000 -0.00008 0.06488 D54 0.00298 0.00000 -0.00001 0.00000 -0.00001 0.00297 D55 -3.11470 0.00000 -0.00006 0.00000 -0.00006 -3.11476 D56 3.09484 0.00000 0.00002 0.00000 0.00002 3.09486 D57 -0.04554 0.00000 0.00004 -0.00001 0.00004 -0.04550 D58 -0.00918 0.00000 0.00001 0.00000 0.00000 -0.00917 D59 3.13363 0.00000 0.00003 -0.00001 0.00002 3.13365 D60 0.00432 0.00000 0.00000 0.00000 0.00001 0.00432 D61 -3.13267 0.00000 0.00001 0.00001 0.00002 -3.13265 D62 3.12167 0.00000 0.00005 0.00000 0.00005 3.12173 D63 -0.01531 0.00000 0.00006 0.00001 0.00007 -0.01524 D64 -0.00548 0.00000 0.00002 0.00000 0.00001 -0.00546 D65 -3.13971 0.00000 0.00002 0.00000 0.00003 -3.13969 D66 3.13150 0.00000 0.00001 -0.00001 -0.00001 3.13149 D67 -0.00274 0.00000 0.00001 -0.00001 0.00001 -0.00273 D68 -0.00069 0.00000 -0.00003 0.00000 -0.00002 -0.00071 D69 -3.13357 0.00000 0.00000 -0.00001 -0.00001 -3.13359 D70 3.13355 0.00000 -0.00003 0.00000 -0.00004 3.13351 D71 0.00066 0.00000 -0.00001 -0.00002 -0.00003 0.00064 D72 0.00808 0.00000 0.00001 0.00000 0.00001 0.00809 D73 -3.13473 0.00000 -0.00001 0.00001 0.00000 -3.13473 D74 3.14100 0.00000 -0.00001 0.00001 0.00001 3.14101 D75 -0.00181 0.00000 -0.00003 0.00002 -0.00001 -0.00182 D76 -3.10058 0.00000 0.00001 0.00000 0.00001 -3.10057 D77 0.06484 0.00000 0.00004 0.00000 0.00004 0.06488 D78 0.00296 0.00000 0.00001 0.00001 0.00001 0.00297 D79 -3.11480 0.00000 0.00004 0.00000 0.00004 -3.11476 D80 3.09486 0.00000 0.00000 0.00001 0.00000 3.09486 D81 -0.04553 0.00000 0.00000 0.00001 0.00001 -0.04552 D82 -0.00918 0.00000 0.00000 0.00000 0.00000 -0.00918 D83 3.13362 0.00000 0.00000 0.00001 0.00001 3.13363 D84 0.00434 0.00000 -0.00001 -0.00001 -0.00001 0.00433 D85 -3.13260 0.00000 -0.00003 -0.00001 -0.00003 -3.13263 D86 3.12177 0.00000 -0.00003 -0.00001 -0.00004 3.12173 D87 -0.01517 0.00000 -0.00005 -0.00001 -0.00006 -0.01523 D88 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D89 -3.13967 0.00000 -0.00002 0.00001 -0.00001 -3.13968 D90 3.13146 0.00000 0.00002 0.00000 0.00002 3.13148 D91 -0.00275 0.00000 0.00000 0.00001 0.00001 -0.00274 D92 -0.00073 0.00000 0.00001 0.00000 0.00001 -0.00071 D93 -3.13364 0.00000 0.00002 0.00002 0.00004 -3.13360 D94 3.13348 0.00000 0.00003 0.00000 0.00003 3.13351 D95 0.00056 0.00000 0.00004 0.00002 0.00005 0.00062 D96 0.00811 0.00000 -0.00001 0.00000 -0.00002 0.00810 D97 -3.13469 0.00000 -0.00001 -0.00001 -0.00002 -3.13471 D98 3.14107 0.00000 -0.00002 -0.00002 -0.00004 3.14102 D99 -0.00174 0.00000 -0.00002 -0.00003 -0.00005 -0.00179 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-3.249639D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4251 -DE/DX = 0.0 ! ! R3 R(1,26) 1.1009 -DE/DX = 0.0 ! ! R4 R(1,27) 1.5091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4251 -DE/DX = 0.0 ! ! R6 R(2,14) 1.101 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5091 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4337 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4336 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5265 -DE/DX = 0.0 ! ! R11 R(4,10) 1.5265 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0947 -DE/DX = 0.0 ! ! R14 R(6,9) 1.094 -DE/DX = 0.0 ! ! R15 R(10,11) 1.094 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4004 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4001 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3948 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0851 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3967 -DE/DX = 0.0 ! ! R23 R(17,24) 1.087 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3957 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0868 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3956 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0868 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0873 -DE/DX = 0.0 ! ! R29 R(27,28) 1.4004 -DE/DX = 0.0 ! ! R30 R(27,32) 1.4001 -DE/DX = 0.0 ! ! R31 R(28,29) 1.3948 -DE/DX = 0.0 ! ! R32 R(28,37) 1.0851 -DE/DX = 0.0 ! ! R33 R(29,30) 1.3967 -DE/DX = 0.0 ! ! R34 R(29,36) 1.087 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3957 -DE/DX = 0.0 ! ! R36 R(30,35) 1.0868 -DE/DX = 0.0 ! ! R37 R(31,32) 1.3956 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0868 -DE/DX = 0.0 ! ! R39 R(32,33) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,5) 101.6758 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.2497 -DE/DX = 0.0 ! ! A3 A(2,1,27) 115.3896 -DE/DX = 0.0 ! ! A4 A(5,1,26) 110.4245 -DE/DX = 0.0 ! ! A5 A(5,1,27) 111.0231 -DE/DX = 0.0 ! ! A6 A(26,1,27) 109.7909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.6767 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.2474 -DE/DX = 0.0 ! ! A9 A(1,2,15) 115.3887 -DE/DX = 0.0 ! ! A10 A(3,2,14) 110.4258 -DE/DX = 0.0 ! ! A11 A(3,2,15) 111.0234 -DE/DX = 0.0 ! ! A12 A(14,2,15) 109.7917 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.6166 -DE/DX = 0.0 ! ! A14 A(3,4,5) 106.3533 -DE/DX = 0.0 ! ! A15 A(3,4,6) 110.5019 -DE/DX = 0.0 ! ! A16 A(3,4,10) 108.1295 -DE/DX = 0.0 ! ! A17 A(5,4,6) 108.1337 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.505 -DE/DX = 0.0 ! ! A19 A(6,4,10) 113.0163 -DE/DX = 0.0 ! ! A20 A(1,5,4) 108.6216 -DE/DX = 0.0 ! ! A21 A(4,6,7) 110.3316 -DE/DX = 0.0 ! ! A22 A(4,6,8) 110.2736 -DE/DX = 0.0 ! ! A23 A(4,6,9) 110.0646 -DE/DX = 0.0 ! ! A24 A(7,6,8) 108.8142 -DE/DX = 0.0 ! ! A25 A(7,6,9) 108.7208 -DE/DX = 0.0 ! ! A26 A(8,6,9) 108.5909 -DE/DX = 0.0 ! ! A27 A(4,10,11) 110.0644 -DE/DX = 0.0 ! ! A28 A(4,10,12) 110.3314 -DE/DX = 0.0 ! ! A29 A(4,10,13) 110.2737 -DE/DX = 0.0 ! ! A30 A(11,10,12) 108.7205 -DE/DX = 0.0 ! ! A31 A(11,10,13) 108.5916 -DE/DX = 0.0 ! ! A32 A(12,10,13) 108.8142 -DE/DX = 0.0 ! ! A33 A(2,15,16) 121.0857 -DE/DX = 0.0 ! ! A34 A(2,15,20) 119.817 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.0615 -DE/DX = 0.0 ! ! A36 A(15,16,17) 120.3734 -DE/DX = 0.0 ! ! A37 A(15,16,25) 119.1203 -DE/DX = 0.0 ! ! A38 A(17,16,25) 120.492 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.2754 -DE/DX = 0.0 ! ! A40 A(16,17,24) 119.6924 -DE/DX = 0.0 ! ! A41 A(18,17,24) 120.0317 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.6469 -DE/DX = 0.0 ! ! A43 A(17,18,23) 120.1827 -DE/DX = 0.0 ! ! A44 A(19,18,23) 120.169 -DE/DX = 0.0 ! ! A45 A(18,19,20) 120.0684 -DE/DX = 0.0 ! ! A46 A(18,19,22) 120.1758 -DE/DX = 0.0 ! ! A47 A(20,19,22) 119.754 -DE/DX = 0.0 ! ! A48 A(15,20,19) 120.572 -DE/DX = 0.0 ! ! A49 A(15,20,21) 119.5533 -DE/DX = 0.0 ! ! A50 A(19,20,21) 119.8746 -DE/DX = 0.0 ! ! A51 A(1,27,28) 121.087 -DE/DX = 0.0 ! ! A52 A(1,27,32) 119.8152 -DE/DX = 0.0 ! ! A53 A(28,27,32) 119.062 -DE/DX = 0.0 ! ! A54 A(27,28,29) 120.3734 -DE/DX = 0.0 ! ! A55 A(27,28,37) 119.1177 -DE/DX = 0.0 ! ! A56 A(29,28,37) 120.4947 -DE/DX = 0.0 ! ! A57 A(28,29,30) 120.2754 -DE/DX = 0.0 ! ! A58 A(28,29,36) 119.6958 -DE/DX = 0.0 ! ! A59 A(30,29,36) 120.0282 -DE/DX = 0.0 ! ! A60 A(29,30,31) 119.6472 -DE/DX = 0.0 ! ! A61 A(29,30,35) 120.1783 -DE/DX = 0.0 ! ! A62 A(31,30,35) 120.1732 -DE/DX = 0.0 ! ! A63 A(30,31,32) 120.068 -DE/DX = 0.0 ! ! A64 A(30,31,34) 120.1791 -DE/DX = 0.0 ! ! A65 A(32,31,34) 119.751 -DE/DX = 0.0 ! ! A66 A(27,32,31) 120.5715 -DE/DX = 0.0 ! ! A67 A(27,32,33) 119.5558 -DE/DX = 0.0 ! ! A68 A(31,32,33) 119.8727 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -35.6158 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) 80.7037 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) -155.8526 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 80.7027 -DE/DX = 0.0 ! ! D5 D(26,1,2,14) -162.9778 -DE/DX = 0.0 ! ! D6 D(26,1,2,15) -39.5341 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -155.8521 -DE/DX = 0.0 ! ! D8 D(27,1,2,14) -39.5326 -DE/DX = 0.0 ! ! D9 D(27,1,2,15) 83.9111 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 29.5012 -DE/DX = 0.0 ! ! D11 D(26,1,5,4) -85.2185 -DE/DX = 0.0 ! ! D12 D(27,1,5,4) 152.7636 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) 83.629 -DE/DX = 0.0 ! ! D14 D(2,1,27,32) -94.1745 -DE/DX = 0.0 ! ! D15 D(5,1,27,28) -31.3566 -DE/DX = 0.0 ! ! D16 D(5,1,27,32) 150.8398 -DE/DX = 0.0 ! ! D17 D(26,1,27,28) -153.7428 -DE/DX = 0.0 ! ! D18 D(26,1,27,32) 28.4536 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 29.5138 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) -85.2043 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) 152.7758 -DE/DX = 0.0 ! ! D22 D(1,2,15,16) 83.6289 -DE/DX = 0.0 ! ! D23 D(1,2,15,20) -94.1738 -DE/DX = 0.0 ! ! D24 D(3,2,15,16) -31.3575 -DE/DX = 0.0 ! ! D25 D(3,2,15,20) 150.8398 -DE/DX = 0.0 ! ! D26 D(14,2,15,16) -153.7461 -DE/DX = 0.0 ! ! D27 D(14,2,15,20) 28.4512 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -12.3635 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) 104.7666 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -131.0621 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) -12.3429 -DE/DX = 0.0 ! ! D32 D(6,4,5,1) -131.0401 -DE/DX = 0.0 ! ! D33 D(10,4,5,1) 104.7838 -DE/DX = 0.0 ! ! D34 D(3,4,6,7) 64.828 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) -174.9393 -DE/DX = 0.0 ! ! D36 D(3,4,6,9) -55.1546 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) -179.1466 -DE/DX = 0.0 ! ! D38 D(5,4,6,8) -58.9139 -DE/DX = 0.0 ! ! D39 D(5,4,6,9) 60.8708 -DE/DX = 0.0 ! ! D40 D(10,4,6,7) -56.49 -DE/DX = 0.0 ! ! D41 D(10,4,6,8) 63.7427 -DE/DX = 0.0 ! ! D42 D(10,4,6,9) -176.4726 -DE/DX = 0.0 ! ! D43 D(3,4,10,11) 60.8728 -DE/DX = 0.0 ! ! D44 D(3,4,10,12) -179.1452 -DE/DX = 0.0 ! ! D45 D(3,4,10,13) -58.9126 -DE/DX = 0.0 ! ! D46 D(5,4,10,11) -55.1518 -DE/DX = 0.0 ! ! D47 D(5,4,10,12) 64.8301 -DE/DX = 0.0 ! ! D48 D(5,4,10,13) -174.9372 -DE/DX = 0.0 ! ! D49 D(6,4,10,11) -176.4775 -DE/DX = 0.0 ! ! D50 D(6,4,10,12) -56.4956 -DE/DX = 0.0 ! ! D51 D(6,4,10,13) 63.7371 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) -177.648 -DE/DX = 0.0 ! ! D53 D(2,15,16,25) 3.7218 -DE/DX = 0.0 ! ! D54 D(20,15,16,17) 0.171 -DE/DX = 0.0 ! ! D55 D(20,15,16,25) -178.4592 -DE/DX = 0.0 ! ! D56 D(2,15,20,19) 177.3214 -DE/DX = 0.0 ! ! D57 D(2,15,20,21) -2.6091 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) -0.5258 -DE/DX = 0.0 ! ! D59 D(16,15,20,21) 179.5436 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) 0.2474 -DE/DX = 0.0 ! ! D61 D(15,16,17,24) -179.4887 -DE/DX = 0.0 ! ! D62 D(25,16,17,18) 178.8587 -DE/DX = 0.0 ! ! D63 D(25,16,17,24) -0.8774 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) -0.3137 -DE/DX = 0.0 ! ! D65 D(16,17,18,23) -179.8922 -DE/DX = 0.0 ! ! D66 D(24,17,18,19) 179.4215 -DE/DX = 0.0 ! ! D67 D(24,17,18,23) -0.157 -DE/DX = 0.0 ! ! D68 D(17,18,19,20) -0.0396 -DE/DX = 0.0 ! ! D69 D(17,18,19,22) -179.5405 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 179.539 -DE/DX = 0.0 ! ! D71 D(23,18,19,22) 0.0381 -DE/DX = 0.0 ! ! D72 D(18,19,20,15) 0.4629 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -179.6068 -DE/DX = 0.0 ! ! D74 D(22,19,20,15) 179.9659 -DE/DX = 0.0 ! ! D75 D(22,19,20,21) -0.1037 -DE/DX = 0.0 ! ! D76 D(1,27,28,29) -177.6503 -DE/DX = 0.0 ! ! D77 D(1,27,28,37) 3.7151 -DE/DX = 0.0 ! ! D78 D(32,27,28,29) 0.1695 -DE/DX = 0.0 ! ! D79 D(32,27,28,37) -178.4651 -DE/DX = 0.0 ! ! D80 D(1,27,32,31) 177.3222 -DE/DX = 0.0 ! ! D81 D(1,27,32,33) -2.6087 -DE/DX = 0.0 ! ! D82 D(28,27,32,31) -0.5259 -DE/DX = 0.0 ! ! D83 D(28,27,32,33) 179.5432 -DE/DX = 0.0 ! ! D84 D(27,28,29,30) 0.2486 -DE/DX = 0.0 ! ! D85 D(27,28,29,36) -179.4849 -DE/DX = 0.0 ! ! D86 D(37,28,29,30) 178.8643 -DE/DX = 0.0 ! ! D87 D(37,28,29,36) -0.8692 -DE/DX = 0.0 ! ! D88 D(28,29,30,31) -0.3132 -DE/DX = 0.0 ! ! D89 D(28,29,30,35) -179.8899 -DE/DX = 0.0 ! ! D90 D(36,29,30,31) 179.4194 -DE/DX = 0.0 ! ! D91 D(36,29,30,35) -0.1573 -DE/DX = 0.0 ! ! D92 D(29,30,31,32) -0.0416 -DE/DX = 0.0 ! ! D93 D(29,30,31,34) -179.5446 -DE/DX = 0.0 ! ! D94 D(35,30,31,32) 179.5351 -DE/DX = 0.0 ! ! D95 D(35,30,31,34) 0.0322 -DE/DX = 0.0 ! ! D96 D(30,31,32,27) 0.4648 -DE/DX = 0.0 ! ! D97 D(30,31,32,33) -179.6046 -DE/DX = 0.0 ! ! D98 D(34,31,32,27) 179.9698 -DE/DX = 0.0 ! ! D99 D(34,31,32,33) -0.0995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057617 -0.104422 0.004640 2 6 0 0.139185 0.041701 1.538863 3 8 0 1.552445 -0.093872 1.662578 4 6 0 2.165472 0.387558 0.459337 5 8 0 1.109799 0.539773 -0.498534 6 6 0 2.796889 1.757680 0.692219 7 1 0 3.620238 1.680066 1.409116 8 1 0 3.184738 2.161446 -0.248493 9 1 0 2.050498 2.452459 1.088582 10 6 0 3.169979 -0.659879 -0.013923 11 1 0 2.657365 -1.603017 -0.225204 12 1 0 3.671786 -0.320909 -0.925604 13 1 0 3.924513 -0.838253 0.758895 14 1 0 -0.176744 1.054790 1.832001 15 6 0 -0.578921 -0.982009 2.383731 16 6 0 -0.018491 -2.242664 2.624099 17 6 0 -0.716767 -3.194998 3.366373 18 6 0 -1.984836 -2.901674 3.872944 19 6 0 -2.548680 -1.646638 3.638302 20 6 0 -1.846753 -0.691351 2.901843 21 1 0 -2.286270 0.287518 2.726391 22 1 0 -3.531721 -1.406611 4.034795 23 1 0 -2.526859 -3.644235 4.452610 24 1 0 -0.267747 -4.167123 3.553344 25 1 0 0.974535 -2.460189 2.244522 26 1 0 -0.042237 -1.176733 -0.244346 27 6 0 -1.308637 0.531203 -0.550703 28 6 0 -1.347376 1.894692 -0.867816 29 6 0 -2.525813 2.477090 -1.334175 30 6 0 -3.680748 1.706180 -1.484478 31 6 0 -3.648730 0.346385 -1.171585 32 6 0 -2.467495 -0.237753 -0.711981 33 1 0 -2.444412 -1.298689 -0.475295 34 1 0 -4.540383 -0.263173 -1.292340 35 1 0 -4.597668 2.161232 -1.849697 36 1 0 -2.541245 3.534659 -1.585007 37 1 0 -0.443190 2.486134 -0.767100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553680 0.000000 3 O 2.311097 1.425128 0.000000 4 C 2.321835 2.321817 1.433654 0.000000 5 O 1.425142 2.311093 2.295178 1.433573 0.000000 6 C 3.476837 3.274872 2.432793 1.526485 2.397386 7 H 4.322449 3.849520 2.736213 2.165410 3.352864 8 H 3.963722 4.118659 3.376837 2.164856 2.645319 9 H 3.486648 3.109280 2.657316 2.161709 2.657483 10 C 3.275095 3.476934 2.397380 1.526477 2.432767 11 H 3.109621 3.486870 2.657459 2.161699 2.657295 12 H 3.849761 4.322540 3.352885 2.165402 2.736227 13 H 4.118830 3.963758 2.645269 2.164849 3.376788 14 H 2.167305 1.100950 2.082840 2.795600 2.711425 15 C 2.588820 1.509125 2.419002 3.620870 3.670837 16 C 3.381594 2.533953 2.830136 4.046474 4.331954 17 C 4.613826 3.814271 4.203478 5.439932 5.676474 18 C 5.148065 4.315420 5.028104 6.300541 6.366328 19 C 4.667690 3.805621 4.809761 6.038792 5.939551 20 C 3.455326 2.517743 3.667057 4.819526 4.671127 21 H 3.539554 2.711730 4.001611 4.996754 4.690102 22 H 5.477887 4.669350 5.761896 6.961390 6.773713 23 H 6.197731 5.402206 6.085235 7.363393 7.432700 24 H 5.398425 4.683794 4.845562 6.019847 6.361621 25 H 3.410579 2.730425 2.504416 3.565793 4.067238 26 H 1.100945 2.167332 2.711450 2.795739 2.082832 27 C 1.509131 2.588839 3.670848 3.620808 2.419014 28 C 2.533992 3.381648 4.332003 4.046344 2.830174 29 C 3.814265 4.613857 5.676492 5.439760 4.203471 30 C 4.315418 5.148103 6.366354 6.300435 5.028115 31 C 3.805630 4.667725 5.939573 6.038754 4.809781 32 C 2.517705 3.455311 4.671098 4.819480 3.667035 33 H 2.711716 3.539555 4.690091 4.996799 4.001612 34 H 4.669320 5.477865 6.773681 6.961344 5.761892 35 H 5.402205 6.197784 7.432729 7.363262 6.085224 36 H 4.683833 5.398520 6.361709 6.019699 4.845605 37 H 2.730427 3.410554 4.067226 3.565570 2.504441 6 7 8 9 10 6 C 0.000000 7 H 1.094472 0.000000 8 H 1.094711 1.780184 0.000000 9 H 1.094039 1.778599 1.777346 0.000000 10 C 2.546061 2.775449 2.831098 3.486460 0.000000 11 H 3.486462 3.791670 3.801295 4.305950 1.094039 12 H 2.775487 3.075301 2.618737 3.791714 1.094474 13 H 2.831052 2.618645 3.249660 3.801238 1.094708 14 H 3.261234 3.871288 4.105204 2.732536 4.189042 15 C 4.665105 5.066503 5.565522 4.515176 4.461699 16 C 5.259399 5.486742 6.156999 5.355623 4.430655 17 C 6.635201 6.812247 7.548542 6.688785 5.741081 18 C 7.395369 7.647198 8.327419 7.259705 6.834141 19 C 6.988841 7.354711 7.904477 6.667541 6.856785 20 C 5.695929 6.143276 6.586271 5.325412 5.802609 21 H 5.669016 6.209769 6.503343 5.116340 6.178797 22 H 7.825398 8.220236 8.728597 7.398226 7.865272 23 H 8.465431 8.683193 9.403650 8.332980 7.830086 24 H 7.258190 7.341918 8.150117 7.434257 6.069935 25 H 4.849850 4.983910 5.697335 5.160233 3.627900 26 H 4.189101 4.930411 4.642932 4.396279 3.261681 27 C 4.461440 5.427208 4.789514 4.202650 4.665277 28 C 4.430284 5.468791 4.582006 3.960321 5.259417 29 C 5.740642 6.777523 5.821402 5.178125 6.635185 30 C 6.833772 7.853532 6.990695 6.326511 7.395487 31 C 6.856494 7.827937 7.130415 6.482676 6.989101 32 C 5.802351 6.725889 6.157817 5.558015 5.696191 33 H 6.178650 7.014554 6.611452 6.059788 5.669420 34 H 7.864978 8.813045 8.163692 7.515527 7.825688 35 H 7.829666 8.853551 7.945420 7.274367 8.465523 36 H 6.069521 7.097052 6.038117 5.422484 7.258135 37 H 3.627447 4.679434 3.679162 3.108564 4.849708 11 12 13 14 15 11 H 0.000000 12 H 1.778597 0.000000 13 H 1.777351 1.780183 0.000000 14 H 4.396385 4.930326 4.642787 0.000000 15 C 4.203063 5.427454 4.789746 2.148186 0.000000 16 C 3.960793 5.469157 4.582426 3.394947 1.400396 17 C 5.178668 6.777968 5.821912 4.550453 2.425265 18 C 6.327034 7.853902 6.991095 4.805024 2.807039 19 C 6.483170 7.828217 7.130687 4.023247 2.428092 20 C 5.558475 6.726132 6.158028 2.642442 1.400114 21 H 6.060162 7.014676 6.611522 2.416349 2.155030 22 H 7.516046 8.813332 8.163943 4.708149 3.409594 23 H 7.274936 8.853975 7.945896 5.871241 3.893864 24 H 5.422947 7.097482 6.038655 5.499062 3.407313 25 H 3.109053 4.679891 3.679692 3.721653 2.148865 26 H 2.733118 3.871758 4.105626 3.051066 2.689375 27 C 4.515531 5.066682 5.565637 2.689350 3.381301 28 C 5.355826 5.486731 6.156947 3.060201 4.408910 29 C 6.688977 6.812192 7.548453 4.191149 5.438619 30 C 7.260044 7.647300 8.327476 4.868407 5.640100 31 C 6.668031 7.354980 7.904690 4.645218 4.881457 32 C 5.325889 6.143560 6.586490 3.659243 3.701900 33 H 5.116961 6.210210 6.503724 4.000599 3.428465 34 H 7.398752 8.220556 8.728845 5.526290 5.451917 35 H 8.333310 8.683251 9.403682 5.858642 6.629646 36 H 7.434401 7.341796 8.149985 4.839066 6.324704 37 H 5.160257 4.983738 5.697108 2.979105 4.687662 16 17 18 19 20 16 C 0.000000 17 C 1.394812 0.000000 18 C 2.420831 1.396658 0.000000 19 C 2.790289 2.413974 1.395741 0.000000 20 C 2.413764 2.785840 2.418188 1.395581 0.000000 21 H 3.399280 3.873091 3.402410 2.154391 1.087264 22 H 3.877091 3.401335 2.157374 1.086825 2.152741 23 H 3.405843 2.158277 1.086830 2.157306 3.403961 24 H 2.151550 1.087017 2.156827 3.400400 3.872817 25 H 1.085125 2.158471 3.406544 3.875246 3.394190 26 H 3.060188 4.191143 4.868387 4.645216 3.659287 27 C 4.408875 5.438600 5.640083 4.881440 3.701929 28 C 5.574686 6.650637 6.773942 5.855703 4.598622 29 C 6.650614 7.585537 7.505854 6.459968 5.333290 30 C 6.773914 7.505830 7.267077 6.226222 5.324613 31 C 5.855683 6.459943 6.226211 5.321397 4.573493 32 C 4.598557 5.333228 5.324563 4.573457 3.694699 33 H 4.047521 4.619433 4.657032 4.129603 3.482975 34 H 6.301142 6.702182 6.338191 5.494733 5.003014 35 H 7.770329 8.423656 8.075180 6.986871 6.187237 36 H 7.580126 8.551793 8.457257 7.357231 6.202685 37 H 5.834563 7.031053 7.275655 6.396910 5.052479 21 22 23 24 25 21 H 0.000000 22 H 2.476518 0.000000 23 H 4.300744 2.488228 0.000000 24 H 4.960052 4.301831 2.487102 0.000000 25 H 4.291264 4.962000 4.305505 2.483929 0.000000 26 H 4.000624 5.526336 5.858610 4.838982 2.979187 27 C 3.428483 5.451973 6.629592 6.324628 4.687706 28 C 4.047574 6.301235 7.770317 7.580097 5.834631 29 C 4.619502 6.702299 8.423628 8.551741 7.031090 30 C 4.657101 6.338300 8.075111 8.457182 7.275695 31 C 4.129647 5.494823 6.986789 7.357157 6.396970 32 C 3.482981 5.003068 6.187136 6.202567 5.052495 33 H 3.576570 4.640559 5.458263 5.403306 4.520585 34 H 4.640526 5.541047 6.963498 7.548304 6.910180 35 H 5.458384 6.963691 8.815372 9.380254 8.316827 36 H 5.403433 7.548467 9.380274 9.533566 7.934999 37 H 4.520546 6.910187 8.316759 7.934913 5.962040 26 27 28 29 30 26 H 0.000000 27 C 2.148178 0.000000 28 C 3.394960 1.400416 0.000000 29 C 4.550417 2.425247 1.394772 0.000000 30 C 4.804985 2.807030 2.420833 1.396699 0.000000 31 C 4.023239 2.428103 2.790297 2.413976 1.395697 32 C 2.642394 1.400091 2.413768 2.785839 2.418184 33 H 2.416331 2.155035 3.399300 3.873087 3.402384 34 H 4.708099 3.409580 3.877098 3.401365 2.157369 35 H 5.871211 3.893855 3.405808 2.158267 1.086830 36 H 5.499056 3.407323 2.151552 1.087017 2.156828 37 H 3.721643 2.148856 1.085126 2.158465 3.406573 31 32 33 34 35 31 C 0.000000 32 C 1.395624 0.000000 33 H 2.154407 1.087261 0.000000 34 H 1.086825 2.152748 2.476479 0.000000 35 H 2.157311 3.403992 4.300761 2.488306 0.000000 36 H 3.400372 3.872816 4.960049 4.301829 2.487014 37 H 3.875257 3.394173 4.291261 4.962011 4.305492 36 37 36 H 0.000000 37 H 2.483991 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541110 0.562662 0.557460 2 6 0 -0.541065 0.562812 -0.557358 3 8 0 -1.048096 1.891623 -0.466968 4 6 0 0.000332 2.750749 0.000008 5 8 0 1.048386 1.891401 0.467166 6 6 0 0.552353 3.592864 -1.147281 7 1 0 -0.216726 4.275263 -1.522405 8 1 0 1.410765 4.180998 -0.807253 9 1 0 0.876398 2.944441 -1.966709 10 6 0 -0.551489 3.593315 1.147051 11 1 0 -0.875766 2.945193 1.966626 12 1 0 0.217783 4.275571 1.522046 13 1 0 -1.409699 4.181628 0.806833 14 1 0 -0.039210 0.408048 -1.524975 15 6 0 -1.645866 -0.450986 -0.386809 16 6 0 -2.754754 -0.182290 0.425151 17 6 0 -3.743316 -1.148533 0.611207 18 6 0 -3.633771 -2.396101 -0.007038 19 6 0 -2.531872 -2.670005 -0.818757 20 6 0 -1.546564 -1.700480 -1.010687 21 1 0 -0.692757 -1.914943 -1.648779 22 1 0 -2.441706 -3.635275 -1.309992 23 1 0 -4.405809 -3.147264 0.137565 24 1 0 -4.603533 -0.925195 1.237108 25 1 0 -2.845398 0.794569 0.888862 26 1 0 0.039266 0.407932 1.525081 27 6 0 1.645739 -0.451321 0.386839 28 6 0 2.754712 -0.182777 -0.425089 29 6 0 3.743086 -1.149157 -0.611150 30 6 0 3.633292 -2.396777 0.007037 31 6 0 2.531341 -2.670538 0.818659 32 6 0 1.546180 -1.700811 1.010633 33 1 0 0.692336 -1.915185 1.648701 34 1 0 2.440903 -3.635828 1.309805 35 1 0 4.405267 -3.148000 -0.137595 36 1 0 4.603415 -0.925978 -1.236955 37 1 0 2.845460 0.794076 -0.888794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140195 0.3575644 0.2138608 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15242 -19.15241 -10.28893 -10.24337 -10.24318 Alpha occ. eigenvalues -- -10.19540 -10.19540 -10.18947 -10.18947 -10.18895 Alpha occ. eigenvalues -- -10.18895 -10.18874 -10.18874 -10.18836 -10.18836 Alpha occ. eigenvalues -- -10.18591 -10.18591 -10.17600 -10.17599 -1.08535 Alpha occ. eigenvalues -- -0.99282 -0.85839 -0.85060 -0.80776 -0.75375 Alpha occ. eigenvalues -- -0.75324 -0.74191 -0.74173 -0.69706 -0.69121 Alpha occ. eigenvalues -- -0.64359 -0.60625 -0.60577 -0.58759 -0.57600 Alpha occ. eigenvalues -- -0.57018 -0.51995 -0.51908 -0.50866 -0.47844 Alpha occ. eigenvalues -- -0.46409 -0.45374 -0.44879 -0.44537 -0.43323 Alpha occ. eigenvalues -- -0.42870 -0.42024 -0.41767 -0.41456 -0.41388 Alpha occ. eigenvalues -- -0.39008 -0.38991 -0.38252 -0.36892 -0.36520 Alpha occ. eigenvalues -- -0.36289 -0.35489 -0.34419 -0.34199 -0.33954 Alpha occ. eigenvalues -- -0.32978 -0.32678 -0.27614 -0.25694 -0.24998 Alpha occ. eigenvalues -- -0.24617 -0.24421 -0.23571 Alpha virt. eigenvalues -- -0.00630 -0.00352 -0.00005 0.00494 0.08799 Alpha virt. eigenvalues -- 0.09455 0.10018 0.10664 0.11335 0.12811 Alpha virt. eigenvalues -- 0.13944 0.14330 0.14784 0.15106 0.16123 Alpha virt. eigenvalues -- 0.16495 0.17214 0.17433 0.17812 0.18154 Alpha virt. eigenvalues -- 0.18520 0.19183 0.20207 0.20283 0.20624 Alpha virt. eigenvalues -- 0.21513 0.22703 0.24568 0.25370 0.26080 Alpha virt. eigenvalues -- 0.27822 0.28402 0.29267 0.30742 0.30759 Alpha virt. eigenvalues -- 0.32389 0.32799 0.33808 0.34628 0.36319 Alpha virt. eigenvalues -- 0.37139 0.46221 0.46980 0.48918 0.50478 Alpha virt. eigenvalues -- 0.51733 0.52590 0.53432 0.54207 0.54279 Alpha virt. eigenvalues -- 0.54846 0.56128 0.56933 0.57235 0.57647 Alpha virt. eigenvalues -- 0.58064 0.59108 0.59208 0.59746 0.59889 Alpha virt. eigenvalues -- 0.59909 0.60750 0.60876 0.60937 0.61406 Alpha virt. eigenvalues -- 0.61970 0.62036 0.62436 0.63649 0.63919 Alpha virt. eigenvalues -- 0.65642 0.65749 0.67223 0.67564 0.68138 Alpha virt. eigenvalues -- 0.68147 0.74157 0.74449 0.75444 0.77540 Alpha virt. eigenvalues -- 0.78759 0.80555 0.81348 0.83253 0.83430 Alpha virt. eigenvalues -- 0.83960 0.84170 0.84288 0.84311 0.85229 Alpha virt. eigenvalues -- 0.85501 0.86333 0.88874 0.89754 0.90495 Alpha virt. eigenvalues -- 0.90651 0.91361 0.92136 0.92591 0.93206 Alpha virt. eigenvalues -- 0.93282 0.94965 0.95098 0.95938 0.96392 Alpha virt. eigenvalues -- 0.98827 0.99124 0.99758 1.01679 1.02470 Alpha virt. eigenvalues -- 1.03011 1.07046 1.08003 1.10837 1.11959 Alpha virt. eigenvalues -- 1.12435 1.12689 1.14896 1.16650 1.17174 Alpha virt. eigenvalues -- 1.18225 1.20870 1.21064 1.24672 1.25393 Alpha virt. eigenvalues -- 1.26039 1.27688 1.33435 1.38313 1.38421 Alpha virt. eigenvalues -- 1.41062 1.41898 1.42675 1.42957 1.44449 Alpha virt. eigenvalues -- 1.45903 1.47793 1.47816 1.48992 1.49112 Alpha virt. eigenvalues -- 1.49570 1.50565 1.51530 1.51544 1.53785 Alpha virt. eigenvalues -- 1.57989 1.61293 1.63020 1.67403 1.71607 Alpha virt. eigenvalues -- 1.72602 1.73526 1.76551 1.78798 1.79665 Alpha virt. eigenvalues -- 1.80231 1.82089 1.83812 1.85673 1.86273 Alpha virt. eigenvalues -- 1.88313 1.89407 1.89752 1.89977 1.90513 Alpha virt. eigenvalues -- 1.91697 1.93075 1.95605 1.97035 1.98230 Alpha virt. eigenvalues -- 1.98574 2.00974 2.02478 2.04182 2.05385 Alpha virt. eigenvalues -- 2.07077 2.12263 2.12803 2.13599 2.14136 Alpha virt. eigenvalues -- 2.14599 2.15230 2.15474 2.15935 2.16763 Alpha virt. eigenvalues -- 2.17492 2.19357 2.21019 2.21045 2.23634 Alpha virt. eigenvalues -- 2.24135 2.25274 2.28077 2.28176 2.29165 Alpha virt. eigenvalues -- 2.30406 2.31161 2.31539 2.35096 2.35481 Alpha virt. eigenvalues -- 2.37596 2.41461 2.45615 2.49200 2.50652 Alpha virt. eigenvalues -- 2.52671 2.58340 2.59857 2.60347 2.61977 Alpha virt. eigenvalues -- 2.63016 2.64555 2.65899 2.67161 2.69733 Alpha virt. eigenvalues -- 2.70976 2.73057 2.74546 2.74558 2.74889 Alpha virt. eigenvalues -- 2.75780 2.76220 2.80425 2.82231 2.85116 Alpha virt. eigenvalues -- 2.90603 2.94102 2.94611 3.02767 3.06851 Alpha virt. eigenvalues -- 3.10027 3.10703 3.41309 3.41658 4.07724 Alpha virt. eigenvalues -- 4.08967 4.09561 4.10192 4.11678 4.12547 Alpha virt. eigenvalues -- 4.15033 4.16451 4.26281 4.30909 4.32595 Alpha virt. eigenvalues -- 4.34590 4.39018 4.39404 4.46329 4.66097 Alpha virt. eigenvalues -- 4.66674 4.71319 4.73667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046114 0.297467 -0.033235 -0.042215 0.178439 0.005454 2 C 0.297467 5.046102 0.178426 -0.042201 -0.033231 -0.003629 3 O -0.033235 0.178426 8.391430 0.206335 -0.047103 -0.047493 4 C -0.042215 -0.042201 0.206335 4.473996 0.206352 0.385801 5 O 0.178439 -0.033231 -0.047103 0.206352 8.391406 -0.057308 6 C 0.005454 -0.003629 -0.047493 0.385801 -0.057308 5.195606 7 H -0.000227 0.000244 -0.000578 -0.024460 0.003507 0.355167 8 H -0.000153 -0.000014 0.003455 -0.019902 0.000220 0.349841 9 H 0.000019 0.001246 -0.002090 -0.019559 -0.000020 0.359050 10 C -0.003624 0.005455 -0.057297 0.385813 -0.047496 -0.097385 11 H 0.001245 0.000019 -0.000018 -0.019558 -0.002088 0.005465 12 H 0.000244 -0.000227 0.003507 -0.024462 -0.000579 0.000601 13 H -0.000014 -0.000153 0.000219 -0.019901 0.003455 -0.000127 14 H -0.056116 0.345875 -0.043268 0.001209 -0.000999 0.002167 15 C -0.025368 0.337023 -0.035475 0.003836 0.003101 -0.000384 16 C -0.009054 -0.050397 -0.000038 0.000148 0.000107 0.000035 17 C -0.000046 0.006018 0.000580 0.000006 0.000001 0.000000 18 C 0.000029 0.000401 0.000002 0.000000 0.000000 0.000000 19 C -0.000082 0.005694 -0.000073 0.000004 0.000000 0.000000 20 C -0.001467 -0.048323 0.002182 -0.000101 -0.000007 0.000005 21 H -0.000445 -0.009197 0.000055 -0.000009 -0.000003 0.000001 22 H 0.000000 -0.000165 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 24 H -0.000002 -0.000176 -0.000001 0.000000 0.000000 0.000000 25 H 0.000540 -0.012682 0.014170 -0.000867 -0.000051 0.000057 26 H 0.345883 -0.056104 -0.000997 0.001209 -0.043266 -0.000270 27 C 0.337004 -0.025368 0.003101 0.003837 -0.035478 0.000238 28 C -0.050391 -0.009051 0.000108 0.000148 -0.000037 -0.000282 29 C 0.006018 -0.000046 0.000001 0.000006 0.000580 -0.000003 30 C 0.000401 0.000029 0.000000 0.000000 0.000002 0.000000 31 C 0.005693 -0.000082 0.000000 0.000004 -0.000073 0.000000 32 C -0.048324 -0.001468 -0.000007 -0.000101 0.002183 0.000000 33 H -0.009197 -0.000445 -0.000003 -0.000009 0.000055 0.000000 34 H -0.000165 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000176 -0.000002 0.000000 0.000000 -0.000001 0.000000 37 H -0.012681 0.000540 -0.000051 -0.000867 0.014168 0.000296 7 8 9 10 11 12 1 C -0.000227 -0.000153 0.000019 -0.003624 0.001245 0.000244 2 C 0.000244 -0.000014 0.001246 0.005455 0.000019 -0.000227 3 O -0.000578 0.003455 -0.002090 -0.057297 -0.000018 0.003507 4 C -0.024460 -0.019902 -0.019559 0.385813 -0.019558 -0.024462 5 O 0.003507 0.000220 -0.000020 -0.047496 -0.002088 -0.000579 6 C 0.355167 0.349841 0.359050 -0.097385 0.005465 0.000601 7 H 0.566421 -0.028493 -0.025406 0.000601 -0.000026 0.000195 8 H -0.028493 0.567473 -0.026200 -0.000128 -0.000105 0.000698 9 H -0.025406 -0.026200 0.553095 0.005465 -0.000198 -0.000026 10 C 0.000601 -0.000128 0.005465 5.195584 0.359047 0.355168 11 H -0.000026 -0.000105 -0.000198 0.359047 0.553091 -0.025406 12 H 0.000195 0.000698 -0.000026 0.355168 -0.025406 0.566426 13 H 0.000698 0.000213 -0.000105 0.349843 -0.026198 -0.028493 14 H 0.000081 -0.000200 0.001023 -0.000269 0.000030 0.000024 15 C 0.000002 0.000006 0.000033 0.000237 -0.000115 -0.000004 16 C 0.000000 0.000000 -0.000003 -0.000282 -0.000050 0.000004 17 C 0.000000 0.000000 0.000000 -0.000003 0.000006 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000002 0.000000 0.000002 0.000000 21 H 0.000000 0.000000 -0.000001 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 -0.000001 -0.000001 0.000296 0.001065 0.000005 26 H 0.000024 -0.000010 0.000030 0.002166 0.001020 0.000081 27 C -0.000004 -0.000022 -0.000115 -0.000384 0.000033 0.000002 28 C 0.000004 -0.000007 -0.000050 0.000035 -0.000003 0.000000 29 C 0.000000 0.000000 0.000006 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000002 0.000005 -0.000002 0.000000 33 H 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000005 0.000106 0.001066 0.000057 -0.000001 0.000000 13 14 15 16 17 18 1 C -0.000014 -0.056116 -0.025368 -0.009054 -0.000046 0.000029 2 C -0.000153 0.345875 0.337023 -0.050397 0.006018 0.000401 3 O 0.000219 -0.043268 -0.035475 -0.000038 0.000580 0.000002 4 C -0.019901 0.001209 0.003836 0.000148 0.000006 0.000000 5 O 0.003455 -0.000999 0.003101 0.000107 0.000001 0.000000 6 C -0.000127 0.002167 -0.000384 0.000035 0.000000 0.000000 7 H 0.000698 0.000081 0.000002 0.000000 0.000000 0.000000 8 H 0.000213 -0.000200 0.000006 0.000000 0.000000 0.000000 9 H -0.000105 0.001023 0.000033 -0.000003 0.000000 0.000000 10 C 0.349843 -0.000269 0.000237 -0.000282 -0.000003 0.000000 11 H -0.026198 0.000030 -0.000115 -0.000050 0.000006 0.000000 12 H -0.028493 0.000024 -0.000004 0.000004 0.000000 0.000000 13 H 0.567465 -0.000010 -0.000022 -0.000007 0.000000 0.000000 14 H -0.000010 0.647188 -0.049693 0.007169 -0.000093 0.000004 15 C -0.000022 -0.049693 4.740849 0.525587 -0.019180 -0.034162 16 C -0.000007 0.007169 0.525587 4.992754 0.508258 -0.035061 17 C 0.000000 -0.000093 -0.019180 0.508258 4.886913 0.546221 18 C 0.000000 0.000004 -0.034162 -0.035061 0.546221 4.853125 19 C 0.000000 0.000025 -0.013431 -0.045386 -0.025633 0.550331 20 C 0.000000 -0.004937 0.519177 -0.049026 -0.044985 -0.036517 21 H 0.000000 0.007281 -0.045739 0.006340 0.000340 0.004689 22 H 0.000000 -0.000005 0.003557 0.000822 0.004588 -0.043293 23 H 0.000000 0.000000 0.000610 0.004613 -0.043381 0.359326 24 H 0.000000 0.000003 0.003482 -0.040429 0.358035 -0.043295 25 H 0.000106 0.000439 -0.043141 0.352178 -0.044546 0.004544 26 H -0.000200 0.006786 -0.001868 0.005539 -0.000153 -0.000006 27 C 0.000006 -0.001865 -0.006481 0.000105 0.000010 0.000005 28 C 0.000000 0.005538 0.000105 -0.000010 0.000000 0.000000 29 C 0.000000 -0.000153 0.000010 0.000000 0.000000 0.000000 30 C 0.000000 -0.000006 0.000005 0.000000 0.000000 0.000000 31 C 0.000000 -0.000019 -0.000036 0.000000 0.000000 0.000000 32 C 0.000000 0.000176 0.001439 0.000034 -0.000010 -0.000003 33 H 0.000000 0.000088 0.001163 0.000209 -0.000012 -0.000001 34 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 37 H -0.000001 0.001084 0.000057 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000082 -0.001467 -0.000445 0.000000 0.000000 -0.000002 2 C 0.005694 -0.048323 -0.009197 -0.000165 0.000006 -0.000176 3 O -0.000073 0.002182 0.000055 0.000000 0.000000 -0.000001 4 C 0.000004 -0.000101 -0.000009 0.000000 0.000000 0.000000 5 O 0.000000 -0.000007 -0.000003 0.000000 0.000000 0.000000 6 C 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 12 H 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 0.000025 -0.004937 0.007281 -0.000005 0.000000 0.000003 15 C -0.013431 0.519177 -0.045739 0.003557 0.000610 0.003482 16 C -0.045386 -0.049026 0.006340 0.000822 0.004613 -0.040429 17 C -0.025633 -0.044985 0.000340 0.004588 -0.043381 0.358035 18 C 0.550331 -0.036517 0.004689 -0.043293 0.359326 -0.043295 19 C 4.871394 0.517610 -0.044754 0.357392 -0.043259 0.004585 20 C 0.517610 4.991236 0.354984 -0.039240 0.004837 0.000885 21 H -0.044754 0.354984 0.594582 -0.005443 -0.000173 0.000017 22 H 0.357392 -0.039240 -0.005443 0.596831 -0.005559 -0.000186 23 H -0.043259 0.004837 -0.000173 -0.005559 0.599601 -0.005562 24 H 0.004585 0.000885 0.000017 -0.000186 -0.005562 0.597542 25 H 0.000244 0.006657 -0.000154 0.000017 -0.000164 -0.005025 26 H -0.000019 0.000176 0.000088 0.000000 0.000000 0.000002 27 C -0.000036 0.001439 0.001163 -0.000001 0.000000 0.000000 28 C 0.000000 0.000034 0.000209 0.000000 0.000000 0.000000 29 C 0.000000 -0.000010 -0.000012 0.000000 0.000000 0.000000 30 C 0.000000 -0.000003 -0.000001 0.000000 0.000000 0.000000 31 C -0.000012 -0.000047 0.000044 0.000000 0.000000 0.000000 32 C -0.000047 0.001761 0.000950 -0.000007 0.000000 0.000000 33 H 0.000044 0.000950 0.000016 0.000002 0.000000 0.000000 34 H 0.000000 -0.000007 0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 -0.000005 0.000007 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000540 0.345883 0.337004 -0.050391 0.006018 0.000401 2 C -0.012682 -0.056104 -0.025368 -0.009051 -0.000046 0.000029 3 O 0.014170 -0.000997 0.003101 0.000108 0.000001 0.000000 4 C -0.000867 0.001209 0.003837 0.000148 0.000006 0.000000 5 O -0.000051 -0.043266 -0.035478 -0.000037 0.000580 0.000002 6 C 0.000057 -0.000270 0.000238 -0.000282 -0.000003 0.000000 7 H 0.000000 0.000024 -0.000004 0.000004 0.000000 0.000000 8 H -0.000001 -0.000010 -0.000022 -0.000007 0.000000 0.000000 9 H -0.000001 0.000030 -0.000115 -0.000050 0.000006 0.000000 10 C 0.000296 0.002166 -0.000384 0.000035 0.000000 0.000000 11 H 0.001065 0.001020 0.000033 -0.000003 0.000000 0.000000 12 H 0.000005 0.000081 0.000002 0.000000 0.000000 0.000000 13 H 0.000106 -0.000200 0.000006 0.000000 0.000000 0.000000 14 H 0.000439 0.006786 -0.001865 0.005538 -0.000153 -0.000006 15 C -0.043141 -0.001868 -0.006481 0.000105 0.000010 0.000005 16 C 0.352178 0.005539 0.000105 -0.000010 0.000000 0.000000 17 C -0.044546 -0.000153 0.000010 0.000000 0.000000 0.000000 18 C 0.004544 -0.000006 0.000005 0.000000 0.000000 0.000000 19 C 0.000244 -0.000019 -0.000036 0.000000 0.000000 0.000000 20 C 0.006657 0.000176 0.001439 0.000034 -0.000010 -0.000003 21 H -0.000154 0.000088 0.001163 0.000209 -0.000012 -0.000001 22 H 0.000017 0.000000 -0.000001 0.000000 0.000000 0.000000 23 H -0.000164 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.005025 0.000002 0.000000 0.000000 0.000000 0.000000 25 H 0.581882 0.001084 0.000057 0.000000 0.000000 0.000000 26 H 0.001084 0.647164 -0.049698 0.007168 -0.000093 0.000004 27 C 0.000057 -0.049698 4.740869 0.525575 -0.019178 -0.034162 28 C 0.000000 0.007168 0.525575 4.992714 0.508288 -0.035061 29 C 0.000000 -0.000093 -0.019178 0.508288 4.886922 0.546190 30 C 0.000000 0.000004 -0.034162 -0.035061 0.546190 4.853123 31 C 0.000000 0.000025 -0.013433 -0.045383 -0.025634 0.550364 32 C -0.000005 -0.004936 0.519190 -0.049026 -0.044986 -0.036518 33 H 0.000007 0.007281 -0.045739 0.006340 0.000340 0.004689 34 H 0.000000 -0.000005 0.003557 0.000822 0.004588 -0.043293 35 H 0.000000 0.000000 0.000610 0.004613 -0.043381 0.359326 36 H 0.000000 0.000003 0.003481 -0.040429 0.358035 -0.043295 37 H 0.000000 0.000439 -0.043143 0.352177 -0.044547 0.004544 31 32 33 34 35 36 1 C 0.005693 -0.048324 -0.009197 -0.000165 0.000006 -0.000176 2 C -0.000082 -0.001468 -0.000445 0.000000 0.000000 -0.000002 3 O 0.000000 -0.000007 -0.000003 0.000000 0.000000 0.000000 4 C 0.000004 -0.000101 -0.000009 0.000000 0.000000 0.000000 5 O -0.000073 0.002183 0.000055 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 11 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 12 H 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 -0.000019 0.000176 0.000088 0.000000 0.000000 0.000002 15 C -0.000036 0.001439 0.001163 -0.000001 0.000000 0.000000 16 C 0.000000 0.000034 0.000209 0.000000 0.000000 0.000000 17 C 0.000000 -0.000010 -0.000012 0.000000 0.000000 0.000000 18 C 0.000000 -0.000003 -0.000001 0.000000 0.000000 0.000000 19 C -0.000012 -0.000047 0.000044 0.000000 0.000000 0.000000 20 C -0.000047 0.001761 0.000950 -0.000007 0.000000 0.000000 21 H 0.000044 0.000950 0.000016 0.000002 0.000000 0.000000 22 H 0.000000 -0.000007 0.000002 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 -0.000005 0.000007 0.000000 0.000000 0.000000 26 H 0.000025 -0.004936 0.007281 -0.000005 0.000000 0.000003 27 C -0.013433 0.519190 -0.045739 0.003557 0.000610 0.003481 28 C -0.045383 -0.049026 0.006340 0.000822 0.004613 -0.040429 29 C -0.025634 -0.044986 0.000340 0.004588 -0.043381 0.358035 30 C 0.550364 -0.036518 0.004689 -0.043293 0.359326 -0.043295 31 C 4.871382 0.517582 -0.044752 0.357392 -0.043258 0.004585 32 C 0.517582 4.991268 0.354986 -0.039241 0.004837 0.000885 33 H -0.044752 0.354986 0.594575 -0.005443 -0.000173 0.000017 34 H 0.357392 -0.039241 -0.005443 0.596831 -0.005559 -0.000186 35 H -0.043258 0.004837 -0.000173 -0.005559 0.599600 -0.005563 36 H 0.004585 0.000885 0.000017 -0.000186 -0.005563 0.597540 37 H 0.000244 0.006658 -0.000154 0.000017 -0.000164 -0.005025 37 1 C -0.012681 2 C 0.000540 3 O -0.000051 4 C -0.000867 5 O 0.014168 6 C 0.000296 7 H 0.000005 8 H 0.000106 9 H 0.001066 10 C 0.000057 11 H -0.000001 12 H 0.000000 13 H -0.000001 14 H 0.001084 15 C 0.000057 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C -0.000005 21 H 0.000007 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000439 27 C -0.043143 28 C 0.352177 29 C -0.044547 30 C 0.004544 31 C 0.000244 32 C 0.006658 33 H -0.000154 34 H 0.000017 35 H -0.000164 36 H -0.005025 37 H 0.581890 Mulliken charges: 1 1 C 0.068423 2 C 0.068417 3 O -0.535843 4 C 0.545512 5 O -0.535837 6 C -0.452903 7 H 0.152245 8 H 0.153226 9 H 0.152741 10 C -0.452905 11 H 0.152744 12 H 0.152241 13 H 0.153229 14 H 0.131443 15 C 0.134820 16 C -0.174162 17 C -0.132936 18 C -0.126338 19 C -0.134592 20 C -0.177261 21 H 0.135162 22 H 0.130692 23 H 0.129104 24 H 0.130126 25 H 0.143289 26 H 0.131454 27 C 0.134826 28 C -0.174147 29 C -0.132942 30 C -0.126337 31 C -0.134586 32 C -0.177277 33 H 0.135165 34 H 0.130692 35 H 0.129105 36 H 0.130127 37 H 0.143284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.199877 2 C 0.199860 3 O -0.535843 4 C 0.545512 5 O -0.535837 6 C 0.005308 10 C 0.005309 15 C 0.134820 16 C -0.030874 17 C -0.002809 18 C 0.002766 19 C -0.003900 20 C -0.042098 27 C 0.134826 28 C -0.030863 29 C -0.002815 30 C 0.002767 31 C -0.003894 32 C -0.042111 Electronic spatial extent (au): = 5219.7801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.6160 Z= -0.0001 Tot= 0.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.3796 YY= -101.2977 ZZ= -110.6427 XY= 0.0013 XZ= -6.8383 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6062 YY= 5.4756 ZZ= -3.8693 XY= 0.0013 XZ= -6.8383 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 19.5141 ZZZ= 0.0013 XYY= 0.0052 XXY= -18.4433 XXZ= -0.0009 XZZ= -0.0014 YZZ= 7.4435 YYZ= 0.0002 XYZ= -6.7439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3370.1320 YYYY= -2873.3104 ZZZZ= -518.9907 XXXY= 0.0084 XXXZ= -133.3777 YYYX= 0.0063 YYYZ= -0.0050 ZZZX= -9.8227 ZZZY= 0.0045 XXYY= -1016.3121 XXZZ= -693.9774 YYZZ= -593.3309 XXYZ= 0.0186 YYXZ= 15.9562 ZZXY= 0.0037 N-N= 1.409272590655D+03 E-N=-4.697749629906D+03 KE= 8.014520379590D+02 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C17H18O2\BESSELMAN\04-Apr-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C17H18O2 R,R hydro benzoin acetal\\0,1\C,-0.0576167046,-0.1044220901,0.0046397733\C,0.139 1848081,0.0417005953,1.5388626146\O,1.5524453156,-0.0938716929,1.66257 77963\C,2.1654723672,0.3875580022,0.4593370914\O,1.1097990213,0.539773 0017,-0.4985336625\C,2.7968888612,1.7576804151,0.6922185133\H,3.620237 5699,1.6800662931,1.4091156251\H,3.1847375334,2.1614457496,-0.24849349 69\H,2.0504975732,2.4524588283,1.0885822563\C,3.169978673,-0.659879265 4,-0.0139228475\H,2.6573652307,-1.6030166118,-0.22520438\H,3.671785844 5,-0.3209093035,-0.9256039409\H,3.9245127303,-0.8382532734,0.758895031 3\H,-0.1767437223,1.0547901724,1.8320008751\C,-0.5789208144,-0.9820088 169,2.3837306145\C,-0.0184906232,-2.2426636779,2.6240992525\C,-0.71676 65473,-3.1949978014,3.3663730751\C,-1.9848356982,-2.9016737894,3.87294 41208\C,-2.5486797023,-1.6466380201,3.6383023122\C,-1.8467527055,-0.69 13506368,2.9018432662\H,-2.2862697032,0.2875181759,2.7263913706\H,-3.5 317210313,-1.4066113839,4.0347945524\H,-2.5268585621,-3.6442352522,4.4 526100812\H,-0.2677465162,-4.1671233099,3.5533440592\H,0.9745353303,-2 .4601892307,2.2445220423\H,-0.0422368763,-1.1767325144,-0.2443463483\C ,-1.308637414,0.5312028325,-0.5507026992\C,-1.3473764676,1.8946922443, -0.8678161207\C,-2.5258128425,2.4770899524,-1.3341746914\C,-3.68074832 88,1.7061804869,-1.4844775249\C,-3.6487295301,0.3463851455,-1.17158497 84\C,-2.4674954564,-0.2377532689,-0.7119811463\H,-2.4444122799,-1.2986 887189,-0.4752945285\H,-4.5403828055,-0.2631730159,-1.2923395143\H,-4. 5976684398,2.1612320502,-1.8496970305\H,-2.5412452311,3.5346585726,-1. 5850066481\H,-0.443190408,2.4861337692,-0.7671002152\\Version=EM64L-G0 9RevD.01\State=1-A\HF=-809.0992806\RMSD=6.731e-09\RMSF=7.613e-06\Dipol e=-0.2353611,-0.0462988,0.0345764\Quadrupole=3.8852925,2.8910964,-6.77 63889,-0.0075836,-1.2721934,-1.637126\PG=C01 [X(C17H18O2)]\\@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 2 hours 8 minutes 45.3 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 08:13:47 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" -------------------------------- C17H18O2 R,R hydrobenzoin acetal -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0576167046,-0.1044220901,0.0046397733 C,0,0.1391848081,0.0417005953,1.5388626146 O,0,1.5524453156,-0.0938716929,1.6625777963 C,0,2.1654723672,0.3875580022,0.4593370914 O,0,1.1097990213,0.5397730017,-0.4985336625 C,0,2.7968888612,1.7576804151,0.6922185133 H,0,3.6202375699,1.6800662931,1.4091156251 H,0,3.1847375334,2.1614457496,-0.2484934969 H,0,2.0504975732,2.4524588283,1.0885822563 C,0,3.169978673,-0.6598792654,-0.0139228475 H,0,2.6573652307,-1.6030166118,-0.22520438 H,0,3.6717858445,-0.3209093035,-0.9256039409 H,0,3.9245127303,-0.8382532734,0.7588950313 H,0,-0.1767437223,1.0547901724,1.8320008751 C,0,-0.5789208144,-0.9820088169,2.3837306145 C,0,-0.0184906232,-2.2426636779,2.6240992525 C,0,-0.7167665473,-3.1949978014,3.3663730751 C,0,-1.9848356982,-2.9016737894,3.8729441208 C,0,-2.5486797023,-1.6466380201,3.6383023122 C,0,-1.8467527055,-0.6913506368,2.9018432662 H,0,-2.2862697032,0.2875181759,2.7263913706 H,0,-3.5317210313,-1.4066113839,4.0347945524 H,0,-2.5268585621,-3.6442352522,4.4526100812 H,0,-0.2677465162,-4.1671233099,3.5533440592 H,0,0.9745353303,-2.4601892307,2.2445220423 H,0,-0.0422368763,-1.1767325144,-0.2443463483 C,0,-1.308637414,0.5312028325,-0.5507026992 C,0,-1.3473764676,1.8946922443,-0.8678161207 C,0,-2.5258128425,2.4770899524,-1.3341746914 C,0,-3.6807483288,1.7061804869,-1.4844775249 C,0,-3.6487295301,0.3463851455,-1.1715849784 C,0,-2.4674954564,-0.2377532689,-0.7119811463 H,0,-2.4444122799,-1.2986887189,-0.4752945285 H,0,-4.5403828055,-0.2631730159,-1.2923395143 H,0,-4.5976684398,2.1612320502,-1.8496970305 H,0,-2.5412452311,3.5346585726,-1.5850066481 H,0,-0.443190408,2.4861337692,-0.7671002152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4251 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.1009 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.5091 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4251 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.101 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5091 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4337 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4336 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5265 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.5265 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.094 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.094 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4004 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4001 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3948 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0851 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3967 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.087 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0868 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3956 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0868 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0873 calculate D2E/DX2 analytically ! ! R29 R(27,28) 1.4004 calculate D2E/DX2 analytically ! ! R30 R(27,32) 1.4001 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.3948 calculate D2E/DX2 analytically ! ! R32 R(28,37) 1.0851 calculate D2E/DX2 analytically ! ! R33 R(29,30) 1.3967 calculate D2E/DX2 analytically ! ! R34 R(29,36) 1.087 calculate D2E/DX2 analytically ! ! R35 R(30,31) 1.3957 calculate D2E/DX2 analytically ! ! R36 R(30,35) 1.0868 calculate D2E/DX2 analytically ! ! R37 R(31,32) 1.3956 calculate D2E/DX2 analytically ! ! R38 R(31,34) 1.0868 calculate D2E/DX2 analytically ! ! R39 R(32,33) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 101.6758 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.2497 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 115.3896 calculate D2E/DX2 analytically ! ! A4 A(5,1,26) 110.4245 calculate D2E/DX2 analytically ! ! A5 A(5,1,27) 111.0231 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 109.7909 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 101.6767 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 108.2474 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 115.3887 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 110.4258 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 111.0234 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 109.7917 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.6166 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 106.3533 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 110.5019 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 108.1295 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 108.1337 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 110.505 calculate D2E/DX2 analytically ! ! A19 A(6,4,10) 113.0163 calculate D2E/DX2 analytically ! ! A20 A(1,5,4) 108.6216 calculate D2E/DX2 analytically ! ! A21 A(4,6,7) 110.3316 calculate D2E/DX2 analytically ! ! A22 A(4,6,8) 110.2736 calculate D2E/DX2 analytically ! ! A23 A(4,6,9) 110.0646 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 108.8142 calculate D2E/DX2 analytically ! ! A25 A(7,6,9) 108.7208 calculate D2E/DX2 analytically ! ! A26 A(8,6,9) 108.5909 calculate D2E/DX2 analytically ! ! A27 A(4,10,11) 110.0644 calculate D2E/DX2 analytically ! ! A28 A(4,10,12) 110.3314 calculate D2E/DX2 analytically ! ! A29 A(4,10,13) 110.2737 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 108.7205 calculate D2E/DX2 analytically ! ! A31 A(11,10,13) 108.5916 calculate D2E/DX2 analytically ! ! A32 A(12,10,13) 108.8142 calculate D2E/DX2 analytically ! ! A33 A(2,15,16) 121.0857 calculate D2E/DX2 analytically ! ! A34 A(2,15,20) 119.817 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 119.0615 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 120.3734 calculate D2E/DX2 analytically ! ! A37 A(15,16,25) 119.1203 calculate D2E/DX2 analytically ! ! A38 A(17,16,25) 120.492 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 120.2754 calculate D2E/DX2 analytically ! ! A40 A(16,17,24) 119.6924 calculate D2E/DX2 analytically ! ! A41 A(18,17,24) 120.0317 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 119.6469 calculate D2E/DX2 analytically ! ! A43 A(17,18,23) 120.1827 calculate D2E/DX2 analytically ! ! A44 A(19,18,23) 120.169 calculate D2E/DX2 analytically ! ! A45 A(18,19,20) 120.0684 calculate D2E/DX2 analytically ! ! A46 A(18,19,22) 120.1758 calculate D2E/DX2 analytically ! ! A47 A(20,19,22) 119.754 calculate D2E/DX2 analytically ! ! A48 A(15,20,19) 120.572 calculate D2E/DX2 analytically ! ! A49 A(15,20,21) 119.5533 calculate D2E/DX2 analytically ! ! A50 A(19,20,21) 119.8746 calculate D2E/DX2 analytically ! ! A51 A(1,27,28) 121.087 calculate D2E/DX2 analytically ! ! A52 A(1,27,32) 119.8152 calculate D2E/DX2 analytically ! ! A53 A(28,27,32) 119.062 calculate D2E/DX2 analytically ! ! A54 A(27,28,29) 120.3734 calculate D2E/DX2 analytically ! ! A55 A(27,28,37) 119.1177 calculate D2E/DX2 analytically ! ! A56 A(29,28,37) 120.4947 calculate D2E/DX2 analytically ! ! A57 A(28,29,30) 120.2754 calculate D2E/DX2 analytically ! ! A58 A(28,29,36) 119.6958 calculate D2E/DX2 analytically ! ! A59 A(30,29,36) 120.0282 calculate D2E/DX2 analytically ! ! A60 A(29,30,31) 119.6472 calculate D2E/DX2 analytically ! ! A61 A(29,30,35) 120.1783 calculate D2E/DX2 analytically ! ! A62 A(31,30,35) 120.1732 calculate D2E/DX2 analytically ! ! A63 A(30,31,32) 120.068 calculate D2E/DX2 analytically ! ! A64 A(30,31,34) 120.1791 calculate D2E/DX2 analytically ! ! A65 A(32,31,34) 119.751 calculate D2E/DX2 analytically ! ! A66 A(27,32,31) 120.5715 calculate D2E/DX2 analytically ! ! A67 A(27,32,33) 119.5558 calculate D2E/DX2 analytically ! ! A68 A(31,32,33) 119.8727 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -35.6158 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,14) 80.7037 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,15) -155.8526 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 80.7027 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,14) -162.9778 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,15) -39.5341 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -155.8521 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,14) -39.5326 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,15) 83.9111 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 29.5012 calculate D2E/DX2 analytically ! ! D11 D(26,1,5,4) -85.2185 calculate D2E/DX2 analytically ! ! D12 D(27,1,5,4) 152.7636 calculate D2E/DX2 analytically ! ! D13 D(2,1,27,28) 83.629 calculate D2E/DX2 analytically ! ! D14 D(2,1,27,32) -94.1745 calculate D2E/DX2 analytically ! ! D15 D(5,1,27,28) -31.3566 calculate D2E/DX2 analytically ! ! D16 D(5,1,27,32) 150.8398 calculate D2E/DX2 analytically ! ! D17 D(26,1,27,28) -153.7428 calculate D2E/DX2 analytically ! ! D18 D(26,1,27,32) 28.4536 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 29.5138 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) -85.2043 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,4) 152.7758 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,16) 83.6289 calculate D2E/DX2 analytically ! ! D23 D(1,2,15,20) -94.1738 calculate D2E/DX2 analytically ! ! D24 D(3,2,15,16) -31.3575 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,20) 150.8398 calculate D2E/DX2 analytically ! ! D26 D(14,2,15,16) -153.7461 calculate D2E/DX2 analytically ! ! D27 D(14,2,15,20) 28.4512 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -12.3635 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,6) 104.7666 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) -131.0621 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,1) -12.3429 calculate D2E/DX2 analytically ! ! D32 D(6,4,5,1) -131.0401 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,1) 104.7838 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,7) 64.828 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,8) -174.9393 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,9) -55.1546 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,7) -179.1466 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,8) -58.9139 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,9) 60.8708 calculate D2E/DX2 analytically ! ! D40 D(10,4,6,7) -56.49 calculate D2E/DX2 analytically ! ! D41 D(10,4,6,8) 63.7427 calculate D2E/DX2 analytically ! ! D42 D(10,4,6,9) -176.4726 calculate D2E/DX2 analytically ! ! D43 D(3,4,10,11) 60.8728 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,12) -179.1452 calculate D2E/DX2 analytically ! ! D45 D(3,4,10,13) -58.9126 calculate D2E/DX2 analytically ! ! D46 D(5,4,10,11) -55.1518 calculate D2E/DX2 analytically ! ! D47 D(5,4,10,12) 64.8301 calculate D2E/DX2 analytically ! ! D48 D(5,4,10,13) -174.9372 calculate D2E/DX2 analytically ! ! D49 D(6,4,10,11) -176.4775 calculate D2E/DX2 analytically ! ! D50 D(6,4,10,12) -56.4956 calculate D2E/DX2 analytically ! ! D51 D(6,4,10,13) 63.7371 calculate D2E/DX2 analytically ! ! D52 D(2,15,16,17) -177.648 calculate D2E/DX2 analytically ! ! D53 D(2,15,16,25) 3.7218 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,17) 0.171 calculate D2E/DX2 analytically ! ! D55 D(20,15,16,25) -178.4592 calculate D2E/DX2 analytically ! ! D56 D(2,15,20,19) 177.3214 calculate D2E/DX2 analytically ! ! D57 D(2,15,20,21) -2.6091 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) -0.5258 calculate D2E/DX2 analytically ! ! D59 D(16,15,20,21) 179.5436 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) 0.2474 calculate D2E/DX2 analytically ! ! D61 D(15,16,17,24) -179.4887 calculate D2E/DX2 analytically ! ! D62 D(25,16,17,18) 178.8587 calculate D2E/DX2 analytically ! ! D63 D(25,16,17,24) -0.8774 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,19) -0.3137 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,23) -179.8922 calculate D2E/DX2 analytically ! ! D66 D(24,17,18,19) 179.4215 calculate D2E/DX2 analytically ! ! D67 D(24,17,18,23) -0.157 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,20) -0.0396 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,22) -179.5405 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,20) 179.539 calculate D2E/DX2 analytically ! ! D71 D(23,18,19,22) 0.0381 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,15) 0.4629 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,21) -179.6068 calculate D2E/DX2 analytically ! ! D74 D(22,19,20,15) 179.9659 calculate D2E/DX2 analytically ! ! D75 D(22,19,20,21) -0.1037 calculate D2E/DX2 analytically ! ! D76 D(1,27,28,29) -177.6503 calculate D2E/DX2 analytically ! ! D77 D(1,27,28,37) 3.7151 calculate D2E/DX2 analytically ! ! D78 D(32,27,28,29) 0.1695 calculate D2E/DX2 analytically ! ! D79 D(32,27,28,37) -178.4651 calculate D2E/DX2 analytically ! ! D80 D(1,27,32,31) 177.3222 calculate D2E/DX2 analytically ! ! D81 D(1,27,32,33) -2.6087 calculate D2E/DX2 analytically ! ! D82 D(28,27,32,31) -0.5259 calculate D2E/DX2 analytically ! ! D83 D(28,27,32,33) 179.5432 calculate D2E/DX2 analytically ! ! D84 D(27,28,29,30) 0.2486 calculate D2E/DX2 analytically ! ! D85 D(27,28,29,36) -179.4849 calculate D2E/DX2 analytically ! ! D86 D(37,28,29,30) 178.8643 calculate D2E/DX2 analytically ! ! D87 D(37,28,29,36) -0.8692 calculate D2E/DX2 analytically ! ! D88 D(28,29,30,31) -0.3132 calculate D2E/DX2 analytically ! ! D89 D(28,29,30,35) -179.8899 calculate D2E/DX2 analytically ! ! D90 D(36,29,30,31) 179.4194 calculate D2E/DX2 analytically ! ! D91 D(36,29,30,35) -0.1573 calculate D2E/DX2 analytically ! ! D92 D(29,30,31,32) -0.0416 calculate D2E/DX2 analytically ! ! D93 D(29,30,31,34) -179.5446 calculate D2E/DX2 analytically ! ! D94 D(35,30,31,32) 179.5351 calculate D2E/DX2 analytically ! ! D95 D(35,30,31,34) 0.0322 calculate D2E/DX2 analytically ! ! D96 D(30,31,32,27) 0.4648 calculate D2E/DX2 analytically ! ! D97 D(30,31,32,33) -179.6046 calculate D2E/DX2 analytically ! ! D98 D(34,31,32,27) 179.9698 calculate D2E/DX2 analytically ! ! D99 D(34,31,32,33) -0.0995 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 -0.057617 -0.104422 0.004640 2 6 0 0.139185 0.041701 1.538863 3 8 0 1.552445 -0.093872 1.662578 4 6 0 2.165472 0.387558 0.459337 5 8 0 1.109799 0.539773 -0.498534 6 6 0 2.796889 1.757680 0.692219 7 1 0 3.620238 1.680066 1.409116 8 1 0 3.184738 2.161446 -0.248493 9 1 0 2.050498 2.452459 1.088582 10 6 0 3.169979 -0.659879 -0.013923 11 1 0 2.657365 -1.603017 -0.225204 12 1 0 3.671786 -0.320909 -0.925604 13 1 0 3.924513 -0.838253 0.758895 14 1 0 -0.176744 1.054790 1.832001 15 6 0 -0.578921 -0.982009 2.383731 16 6 0 -0.018491 -2.242664 2.624099 17 6 0 -0.716767 -3.194998 3.366373 18 6 0 -1.984836 -2.901674 3.872944 19 6 0 -2.548680 -1.646638 3.638302 20 6 0 -1.846753 -0.691351 2.901843 21 1 0 -2.286270 0.287518 2.726391 22 1 0 -3.531721 -1.406611 4.034795 23 1 0 -2.526859 -3.644235 4.452610 24 1 0 -0.267747 -4.167123 3.553344 25 1 0 0.974535 -2.460189 2.244522 26 1 0 -0.042237 -1.176733 -0.244346 27 6 0 -1.308637 0.531203 -0.550703 28 6 0 -1.347376 1.894692 -0.867816 29 6 0 -2.525813 2.477090 -1.334175 30 6 0 -3.680748 1.706180 -1.484478 31 6 0 -3.648730 0.346385 -1.171585 32 6 0 -2.467495 -0.237753 -0.711981 33 1 0 -2.444412 -1.298689 -0.475295 34 1 0 -4.540383 -0.263173 -1.292340 35 1 0 -4.597668 2.161232 -1.849697 36 1 0 -2.541245 3.534659 -1.585007 37 1 0 -0.443190 2.486134 -0.767100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553680 0.000000 3 O 2.311097 1.425128 0.000000 4 C 2.321835 2.321817 1.433654 0.000000 5 O 1.425142 2.311093 2.295178 1.433573 0.000000 6 C 3.476837 3.274872 2.432793 1.526485 2.397386 7 H 4.322449 3.849520 2.736213 2.165410 3.352864 8 H 3.963722 4.118659 3.376837 2.164856 2.645319 9 H 3.486648 3.109280 2.657316 2.161709 2.657483 10 C 3.275095 3.476934 2.397380 1.526477 2.432767 11 H 3.109621 3.486870 2.657459 2.161699 2.657295 12 H 3.849761 4.322540 3.352885 2.165402 2.736227 13 H 4.118830 3.963758 2.645269 2.164849 3.376788 14 H 2.167305 1.100950 2.082840 2.795600 2.711425 15 C 2.588820 1.509125 2.419002 3.620870 3.670837 16 C 3.381594 2.533953 2.830136 4.046474 4.331954 17 C 4.613826 3.814271 4.203478 5.439932 5.676474 18 C 5.148065 4.315420 5.028104 6.300541 6.366328 19 C 4.667690 3.805621 4.809761 6.038792 5.939551 20 C 3.455326 2.517743 3.667057 4.819526 4.671127 21 H 3.539554 2.711730 4.001611 4.996754 4.690102 22 H 5.477887 4.669350 5.761896 6.961390 6.773713 23 H 6.197731 5.402206 6.085235 7.363393 7.432700 24 H 5.398425 4.683794 4.845562 6.019847 6.361621 25 H 3.410579 2.730425 2.504416 3.565793 4.067238 26 H 1.100945 2.167332 2.711450 2.795739 2.082832 27 C 1.509131 2.588839 3.670848 3.620808 2.419014 28 C 2.533992 3.381648 4.332003 4.046344 2.830174 29 C 3.814265 4.613857 5.676492 5.439760 4.203471 30 C 4.315418 5.148103 6.366354 6.300435 5.028115 31 C 3.805630 4.667725 5.939573 6.038754 4.809781 32 C 2.517705 3.455311 4.671098 4.819480 3.667035 33 H 2.711716 3.539555 4.690091 4.996799 4.001612 34 H 4.669320 5.477865 6.773681 6.961344 5.761892 35 H 5.402205 6.197784 7.432729 7.363262 6.085224 36 H 4.683833 5.398520 6.361709 6.019699 4.845605 37 H 2.730427 3.410554 4.067226 3.565570 2.504441 6 7 8 9 10 6 C 0.000000 7 H 1.094472 0.000000 8 H 1.094711 1.780184 0.000000 9 H 1.094039 1.778599 1.777346 0.000000 10 C 2.546061 2.775449 2.831098 3.486460 0.000000 11 H 3.486462 3.791670 3.801295 4.305950 1.094039 12 H 2.775487 3.075301 2.618737 3.791714 1.094474 13 H 2.831052 2.618645 3.249660 3.801238 1.094708 14 H 3.261234 3.871288 4.105204 2.732536 4.189042 15 C 4.665105 5.066503 5.565522 4.515176 4.461699 16 C 5.259399 5.486742 6.156999 5.355623 4.430655 17 C 6.635201 6.812247 7.548542 6.688785 5.741081 18 C 7.395369 7.647198 8.327419 7.259705 6.834141 19 C 6.988841 7.354711 7.904477 6.667541 6.856785 20 C 5.695929 6.143276 6.586271 5.325412 5.802609 21 H 5.669016 6.209769 6.503343 5.116340 6.178797 22 H 7.825398 8.220236 8.728597 7.398226 7.865272 23 H 8.465431 8.683193 9.403650 8.332980 7.830086 24 H 7.258190 7.341918 8.150117 7.434257 6.069935 25 H 4.849850 4.983910 5.697335 5.160233 3.627900 26 H 4.189101 4.930411 4.642932 4.396279 3.261681 27 C 4.461440 5.427208 4.789514 4.202650 4.665277 28 C 4.430284 5.468791 4.582006 3.960321 5.259417 29 C 5.740642 6.777523 5.821402 5.178125 6.635185 30 C 6.833772 7.853532 6.990695 6.326511 7.395487 31 C 6.856494 7.827937 7.130415 6.482676 6.989101 32 C 5.802351 6.725889 6.157817 5.558015 5.696191 33 H 6.178650 7.014554 6.611452 6.059788 5.669420 34 H 7.864978 8.813045 8.163692 7.515527 7.825688 35 H 7.829666 8.853551 7.945420 7.274367 8.465523 36 H 6.069521 7.097052 6.038117 5.422484 7.258135 37 H 3.627447 4.679434 3.679162 3.108564 4.849708 11 12 13 14 15 11 H 0.000000 12 H 1.778597 0.000000 13 H 1.777351 1.780183 0.000000 14 H 4.396385 4.930326 4.642787 0.000000 15 C 4.203063 5.427454 4.789746 2.148186 0.000000 16 C 3.960793 5.469157 4.582426 3.394947 1.400396 17 C 5.178668 6.777968 5.821912 4.550453 2.425265 18 C 6.327034 7.853902 6.991095 4.805024 2.807039 19 C 6.483170 7.828217 7.130687 4.023247 2.428092 20 C 5.558475 6.726132 6.158028 2.642442 1.400114 21 H 6.060162 7.014676 6.611522 2.416349 2.155030 22 H 7.516046 8.813332 8.163943 4.708149 3.409594 23 H 7.274936 8.853975 7.945896 5.871241 3.893864 24 H 5.422947 7.097482 6.038655 5.499062 3.407313 25 H 3.109053 4.679891 3.679692 3.721653 2.148865 26 H 2.733118 3.871758 4.105626 3.051066 2.689375 27 C 4.515531 5.066682 5.565637 2.689350 3.381301 28 C 5.355826 5.486731 6.156947 3.060201 4.408910 29 C 6.688977 6.812192 7.548453 4.191149 5.438619 30 C 7.260044 7.647300 8.327476 4.868407 5.640100 31 C 6.668031 7.354980 7.904690 4.645218 4.881457 32 C 5.325889 6.143560 6.586490 3.659243 3.701900 33 H 5.116961 6.210210 6.503724 4.000599 3.428465 34 H 7.398752 8.220556 8.728845 5.526290 5.451917 35 H 8.333310 8.683251 9.403682 5.858642 6.629646 36 H 7.434401 7.341796 8.149985 4.839066 6.324704 37 H 5.160257 4.983738 5.697108 2.979105 4.687662 16 17 18 19 20 16 C 0.000000 17 C 1.394812 0.000000 18 C 2.420831 1.396658 0.000000 19 C 2.790289 2.413974 1.395741 0.000000 20 C 2.413764 2.785840 2.418188 1.395581 0.000000 21 H 3.399280 3.873091 3.402410 2.154391 1.087264 22 H 3.877091 3.401335 2.157374 1.086825 2.152741 23 H 3.405843 2.158277 1.086830 2.157306 3.403961 24 H 2.151550 1.087017 2.156827 3.400400 3.872817 25 H 1.085125 2.158471 3.406544 3.875246 3.394190 26 H 3.060188 4.191143 4.868387 4.645216 3.659287 27 C 4.408875 5.438600 5.640083 4.881440 3.701929 28 C 5.574686 6.650637 6.773942 5.855703 4.598622 29 C 6.650614 7.585537 7.505854 6.459968 5.333290 30 C 6.773914 7.505830 7.267077 6.226222 5.324613 31 C 5.855683 6.459943 6.226211 5.321397 4.573493 32 C 4.598557 5.333228 5.324563 4.573457 3.694699 33 H 4.047521 4.619433 4.657032 4.129603 3.482975 34 H 6.301142 6.702182 6.338191 5.494733 5.003014 35 H 7.770329 8.423656 8.075180 6.986871 6.187237 36 H 7.580126 8.551793 8.457257 7.357231 6.202685 37 H 5.834563 7.031053 7.275655 6.396910 5.052479 21 22 23 24 25 21 H 0.000000 22 H 2.476518 0.000000 23 H 4.300744 2.488228 0.000000 24 H 4.960052 4.301831 2.487102 0.000000 25 H 4.291264 4.962000 4.305505 2.483929 0.000000 26 H 4.000624 5.526336 5.858610 4.838982 2.979187 27 C 3.428483 5.451973 6.629592 6.324628 4.687706 28 C 4.047574 6.301235 7.770317 7.580097 5.834631 29 C 4.619502 6.702299 8.423628 8.551741 7.031090 30 C 4.657101 6.338300 8.075111 8.457182 7.275695 31 C 4.129647 5.494823 6.986789 7.357157 6.396970 32 C 3.482981 5.003068 6.187136 6.202567 5.052495 33 H 3.576570 4.640559 5.458263 5.403306 4.520585 34 H 4.640526 5.541047 6.963498 7.548304 6.910180 35 H 5.458384 6.963691 8.815372 9.380254 8.316827 36 H 5.403433 7.548467 9.380274 9.533566 7.934999 37 H 4.520546 6.910187 8.316759 7.934913 5.962040 26 27 28 29 30 26 H 0.000000 27 C 2.148178 0.000000 28 C 3.394960 1.400416 0.000000 29 C 4.550417 2.425247 1.394772 0.000000 30 C 4.804985 2.807030 2.420833 1.396699 0.000000 31 C 4.023239 2.428103 2.790297 2.413976 1.395697 32 C 2.642394 1.400091 2.413768 2.785839 2.418184 33 H 2.416331 2.155035 3.399300 3.873087 3.402384 34 H 4.708099 3.409580 3.877098 3.401365 2.157369 35 H 5.871211 3.893855 3.405808 2.158267 1.086830 36 H 5.499056 3.407323 2.151552 1.087017 2.156828 37 H 3.721643 2.148856 1.085126 2.158465 3.406573 31 32 33 34 35 31 C 0.000000 32 C 1.395624 0.000000 33 H 2.154407 1.087261 0.000000 34 H 1.086825 2.152748 2.476479 0.000000 35 H 2.157311 3.403992 4.300761 2.488306 0.000000 36 H 3.400372 3.872816 4.960049 4.301829 2.487014 37 H 3.875257 3.394173 4.291261 4.962011 4.305492 36 37 36 H 0.000000 37 H 2.483991 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541110 0.562662 0.557460 2 6 0 -0.541065 0.562812 -0.557358 3 8 0 -1.048096 1.891623 -0.466968 4 6 0 0.000332 2.750749 0.000008 5 8 0 1.048386 1.891401 0.467166 6 6 0 0.552353 3.592864 -1.147281 7 1 0 -0.216726 4.275263 -1.522405 8 1 0 1.410765 4.180998 -0.807253 9 1 0 0.876398 2.944441 -1.966709 10 6 0 -0.551489 3.593315 1.147051 11 1 0 -0.875766 2.945193 1.966626 12 1 0 0.217783 4.275571 1.522046 13 1 0 -1.409699 4.181628 0.806833 14 1 0 -0.039210 0.408048 -1.524975 15 6 0 -1.645866 -0.450986 -0.386809 16 6 0 -2.754754 -0.182290 0.425151 17 6 0 -3.743316 -1.148533 0.611207 18 6 0 -3.633771 -2.396101 -0.007038 19 6 0 -2.531872 -2.670005 -0.818757 20 6 0 -1.546564 -1.700480 -1.010687 21 1 0 -0.692757 -1.914943 -1.648779 22 1 0 -2.441706 -3.635275 -1.309992 23 1 0 -4.405809 -3.147264 0.137565 24 1 0 -4.603533 -0.925195 1.237108 25 1 0 -2.845398 0.794569 0.888862 26 1 0 0.039266 0.407932 1.525081 27 6 0 1.645739 -0.451321 0.386839 28 6 0 2.754712 -0.182777 -0.425089 29 6 0 3.743086 -1.149157 -0.611150 30 6 0 3.633292 -2.396777 0.007037 31 6 0 2.531341 -2.670538 0.818659 32 6 0 1.546180 -1.700811 1.010633 33 1 0 0.692336 -1.915185 1.648701 34 1 0 2.440903 -3.635828 1.309805 35 1 0 4.405267 -3.148000 -0.137595 36 1 0 4.603415 -0.925978 -1.236955 37 1 0 2.845460 0.794076 -0.888794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140195 0.3575644 0.2138608 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2725906550 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250097/Gau-5771.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -809.099280601 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 321 NBasis= 321 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 321 NOA= 68 NOB= 68 NVA= 253 NVB= 253 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 centers at a time, making 19 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 2.03D+02 6.14D+00. AX will form 24 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 112 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 3.93D+01 1.15D+00. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 2.68D-01 7.30D-02. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 8.63D-04 2.26D-03. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 8.28D-07 8.40D-05. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 79 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 6.75D-10 2.88D-06. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 9 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 5.51D-13 7.82D-08. 3 vectors produced by pass 7 Test12= 1.72D-14 1.00D-09 XBig12= 7.38D-16 2.90D-09. 1 vectors produced by pass 8 Test12= 1.72D-14 1.00D-09 XBig12= 1.29D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 651 with 114 vectors. Isotropic polarizability for W= 0.000000 172.49 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15242 -19.15241 -10.28893 -10.24337 -10.24318 Alpha occ. eigenvalues -- -10.19540 -10.19540 -10.18947 -10.18947 -10.18895 Alpha occ. eigenvalues -- -10.18895 -10.18874 -10.18874 -10.18836 -10.18836 Alpha occ. eigenvalues -- -10.18591 -10.18591 -10.17600 -10.17599 -1.08535 Alpha occ. eigenvalues -- -0.99282 -0.85839 -0.85060 -0.80776 -0.75375 Alpha occ. eigenvalues -- -0.75324 -0.74191 -0.74173 -0.69706 -0.69121 Alpha occ. eigenvalues -- -0.64359 -0.60625 -0.60577 -0.58759 -0.57600 Alpha occ. eigenvalues -- -0.57018 -0.51995 -0.51908 -0.50866 -0.47844 Alpha occ. eigenvalues -- -0.46409 -0.45374 -0.44879 -0.44537 -0.43323 Alpha occ. eigenvalues -- -0.42870 -0.42024 -0.41767 -0.41456 -0.41388 Alpha occ. eigenvalues -- -0.39008 -0.38991 -0.38252 -0.36892 -0.36520 Alpha occ. eigenvalues -- -0.36289 -0.35489 -0.34419 -0.34199 -0.33954 Alpha occ. eigenvalues -- -0.32978 -0.32678 -0.27614 -0.25694 -0.24998 Alpha occ. eigenvalues -- -0.24617 -0.24421 -0.23571 Alpha virt. eigenvalues -- -0.00630 -0.00352 -0.00005 0.00494 0.08799 Alpha virt. eigenvalues -- 0.09455 0.10018 0.10664 0.11335 0.12811 Alpha virt. eigenvalues -- 0.13944 0.14330 0.14784 0.15106 0.16123 Alpha virt. eigenvalues -- 0.16495 0.17214 0.17433 0.17812 0.18154 Alpha virt. eigenvalues -- 0.18520 0.19183 0.20207 0.20283 0.20624 Alpha virt. eigenvalues -- 0.21513 0.22703 0.24568 0.25370 0.26080 Alpha virt. eigenvalues -- 0.27822 0.28402 0.29267 0.30742 0.30759 Alpha virt. eigenvalues -- 0.32389 0.32799 0.33808 0.34628 0.36319 Alpha virt. eigenvalues -- 0.37139 0.46221 0.46980 0.48918 0.50478 Alpha virt. eigenvalues -- 0.51733 0.52590 0.53432 0.54207 0.54279 Alpha virt. eigenvalues -- 0.54846 0.56128 0.56933 0.57235 0.57647 Alpha virt. eigenvalues -- 0.58064 0.59108 0.59208 0.59746 0.59889 Alpha virt. eigenvalues -- 0.59909 0.60750 0.60876 0.60937 0.61406 Alpha virt. eigenvalues -- 0.61970 0.62036 0.62436 0.63649 0.63919 Alpha virt. eigenvalues -- 0.65642 0.65749 0.67223 0.67564 0.68138 Alpha virt. eigenvalues -- 0.68147 0.74157 0.74449 0.75444 0.77540 Alpha virt. eigenvalues -- 0.78759 0.80555 0.81348 0.83253 0.83430 Alpha virt. eigenvalues -- 0.83960 0.84170 0.84288 0.84311 0.85229 Alpha virt. eigenvalues -- 0.85501 0.86333 0.88874 0.89754 0.90495 Alpha virt. eigenvalues -- 0.90651 0.91361 0.92136 0.92591 0.93206 Alpha virt. eigenvalues -- 0.93282 0.94965 0.95098 0.95938 0.96392 Alpha virt. eigenvalues -- 0.98827 0.99124 0.99758 1.01679 1.02470 Alpha virt. eigenvalues -- 1.03011 1.07046 1.08003 1.10837 1.11959 Alpha virt. eigenvalues -- 1.12435 1.12689 1.14896 1.16650 1.17174 Alpha virt. eigenvalues -- 1.18225 1.20870 1.21064 1.24672 1.25393 Alpha virt. eigenvalues -- 1.26039 1.27688 1.33435 1.38313 1.38421 Alpha virt. eigenvalues -- 1.41062 1.41898 1.42675 1.42957 1.44449 Alpha virt. eigenvalues -- 1.45903 1.47793 1.47816 1.48992 1.49112 Alpha virt. eigenvalues -- 1.49570 1.50565 1.51530 1.51544 1.53785 Alpha virt. eigenvalues -- 1.57989 1.61293 1.63020 1.67403 1.71607 Alpha virt. eigenvalues -- 1.72602 1.73526 1.76551 1.78798 1.79665 Alpha virt. eigenvalues -- 1.80231 1.82089 1.83812 1.85673 1.86273 Alpha virt. eigenvalues -- 1.88313 1.89407 1.89752 1.89977 1.90513 Alpha virt. eigenvalues -- 1.91697 1.93075 1.95605 1.97035 1.98230 Alpha virt. eigenvalues -- 1.98574 2.00974 2.02478 2.04182 2.05385 Alpha virt. eigenvalues -- 2.07077 2.12263 2.12803 2.13599 2.14136 Alpha virt. eigenvalues -- 2.14599 2.15230 2.15474 2.15935 2.16763 Alpha virt. eigenvalues -- 2.17492 2.19357 2.21019 2.21045 2.23634 Alpha virt. eigenvalues -- 2.24135 2.25274 2.28077 2.28176 2.29165 Alpha virt. eigenvalues -- 2.30406 2.31161 2.31539 2.35096 2.35481 Alpha virt. eigenvalues -- 2.37596 2.41461 2.45615 2.49200 2.50652 Alpha virt. eigenvalues -- 2.52671 2.58340 2.59857 2.60347 2.61977 Alpha virt. eigenvalues -- 2.63016 2.64555 2.65899 2.67161 2.69733 Alpha virt. eigenvalues -- 2.70976 2.73057 2.74546 2.74558 2.74889 Alpha virt. eigenvalues -- 2.75780 2.76220 2.80425 2.82231 2.85116 Alpha virt. eigenvalues -- 2.90603 2.94102 2.94611 3.02767 3.06851 Alpha virt. eigenvalues -- 3.10027 3.10703 3.41309 3.41658 4.07724 Alpha virt. eigenvalues -- 4.08967 4.09561 4.10192 4.11678 4.12547 Alpha virt. eigenvalues -- 4.15033 4.16451 4.26281 4.30909 4.32595 Alpha virt. eigenvalues -- 4.34590 4.39018 4.39404 4.46329 4.66097 Alpha virt. eigenvalues -- 4.66674 4.71319 4.73667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046114 0.297467 -0.033235 -0.042215 0.178439 0.005454 2 C 0.297467 5.046103 0.178426 -0.042201 -0.033231 -0.003629 3 O -0.033235 0.178426 8.391429 0.206335 -0.047103 -0.047493 4 C -0.042215 -0.042201 0.206335 4.473996 0.206352 0.385801 5 O 0.178439 -0.033231 -0.047103 0.206352 8.391407 -0.057308 6 C 0.005454 -0.003629 -0.047493 0.385801 -0.057308 5.195607 7 H -0.000227 0.000244 -0.000578 -0.024460 0.003507 0.355167 8 H -0.000153 -0.000014 0.003455 -0.019902 0.000220 0.349841 9 H 0.000019 0.001246 -0.002090 -0.019559 -0.000020 0.359050 10 C -0.003624 0.005455 -0.057297 0.385813 -0.047496 -0.097385 11 H 0.001245 0.000019 -0.000018 -0.019558 -0.002088 0.005465 12 H 0.000244 -0.000227 0.003507 -0.024462 -0.000579 0.000601 13 H -0.000014 -0.000153 0.000219 -0.019901 0.003455 -0.000127 14 H -0.056116 0.345874 -0.043268 0.001209 -0.000999 0.002167 15 C -0.025368 0.337023 -0.035475 0.003836 0.003101 -0.000384 16 C -0.009054 -0.050397 -0.000038 0.000148 0.000107 0.000035 17 C -0.000046 0.006018 0.000580 0.000006 0.000001 0.000000 18 C 0.000029 0.000401 0.000002 0.000000 0.000000 0.000000 19 C -0.000082 0.005694 -0.000073 0.000004 0.000000 0.000000 20 C -0.001467 -0.048323 0.002182 -0.000101 -0.000007 0.000005 21 H -0.000445 -0.009197 0.000055 -0.000009 -0.000003 0.000001 22 H 0.000000 -0.000165 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 24 H -0.000002 -0.000176 -0.000001 0.000000 0.000000 0.000000 25 H 0.000540 -0.012682 0.014170 -0.000867 -0.000051 0.000057 26 H 0.345883 -0.056104 -0.000997 0.001209 -0.043266 -0.000270 27 C 0.337004 -0.025368 0.003101 0.003837 -0.035478 0.000238 28 C -0.050391 -0.009051 0.000108 0.000148 -0.000037 -0.000282 29 C 0.006018 -0.000046 0.000001 0.000006 0.000580 -0.000003 30 C 0.000401 0.000029 0.000000 0.000000 0.000002 0.000000 31 C 0.005693 -0.000082 0.000000 0.000004 -0.000073 0.000000 32 C -0.048324 -0.001468 -0.000007 -0.000101 0.002183 0.000000 33 H -0.009197 -0.000445 -0.000003 -0.000009 0.000055 0.000000 34 H -0.000165 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000176 -0.000002 0.000000 0.000000 -0.000001 0.000000 37 H -0.012681 0.000540 -0.000051 -0.000867 0.014168 0.000296 7 8 9 10 11 12 1 C -0.000227 -0.000153 0.000019 -0.003624 0.001245 0.000244 2 C 0.000244 -0.000014 0.001246 0.005455 0.000019 -0.000227 3 O -0.000578 0.003455 -0.002090 -0.057297 -0.000018 0.003507 4 C -0.024460 -0.019902 -0.019559 0.385813 -0.019558 -0.024462 5 O 0.003507 0.000220 -0.000020 -0.047496 -0.002088 -0.000579 6 C 0.355167 0.349841 0.359050 -0.097385 0.005465 0.000601 7 H 0.566421 -0.028493 -0.025406 0.000601 -0.000026 0.000195 8 H -0.028493 0.567473 -0.026200 -0.000128 -0.000105 0.000698 9 H -0.025406 -0.026200 0.553095 0.005465 -0.000198 -0.000026 10 C 0.000601 -0.000128 0.005465 5.195583 0.359047 0.355168 11 H -0.000026 -0.000105 -0.000198 0.359047 0.553091 -0.025406 12 H 0.000195 0.000698 -0.000026 0.355168 -0.025406 0.566426 13 H 0.000698 0.000213 -0.000105 0.349843 -0.026198 -0.028493 14 H 0.000081 -0.000200 0.001023 -0.000269 0.000030 0.000024 15 C 0.000002 0.000006 0.000033 0.000237 -0.000115 -0.000004 16 C 0.000000 0.000000 -0.000003 -0.000282 -0.000050 0.000004 17 C 0.000000 0.000000 0.000000 -0.000003 0.000006 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000002 0.000000 0.000002 0.000000 21 H 0.000000 0.000000 -0.000001 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 -0.000001 -0.000001 0.000296 0.001065 0.000005 26 H 0.000024 -0.000010 0.000030 0.002166 0.001020 0.000081 27 C -0.000004 -0.000022 -0.000115 -0.000384 0.000033 0.000002 28 C 0.000004 -0.000007 -0.000050 0.000035 -0.000003 0.000000 29 C 0.000000 0.000000 0.000006 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000002 0.000005 -0.000002 0.000000 33 H 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000005 0.000106 0.001066 0.000057 -0.000001 0.000000 13 14 15 16 17 18 1 C -0.000014 -0.056116 -0.025368 -0.009054 -0.000046 0.000029 2 C -0.000153 0.345874 0.337023 -0.050397 0.006018 0.000401 3 O 0.000219 -0.043268 -0.035475 -0.000038 0.000580 0.000002 4 C -0.019901 0.001209 0.003836 0.000148 0.000006 0.000000 5 O 0.003455 -0.000999 0.003101 0.000107 0.000001 0.000000 6 C -0.000127 0.002167 -0.000384 0.000035 0.000000 0.000000 7 H 0.000698 0.000081 0.000002 0.000000 0.000000 0.000000 8 H 0.000213 -0.000200 0.000006 0.000000 0.000000 0.000000 9 H -0.000105 0.001023 0.000033 -0.000003 0.000000 0.000000 10 C 0.349843 -0.000269 0.000237 -0.000282 -0.000003 0.000000 11 H -0.026198 0.000030 -0.000115 -0.000050 0.000006 0.000000 12 H -0.028493 0.000024 -0.000004 0.000004 0.000000 0.000000 13 H 0.567465 -0.000010 -0.000022 -0.000007 0.000000 0.000000 14 H -0.000010 0.647188 -0.049693 0.007169 -0.000093 0.000004 15 C -0.000022 -0.049693 4.740848 0.525587 -0.019180 -0.034162 16 C -0.000007 0.007169 0.525587 4.992753 0.508258 -0.035061 17 C 0.000000 -0.000093 -0.019180 0.508258 4.886914 0.546221 18 C 0.000000 0.000004 -0.034162 -0.035061 0.546221 4.853125 19 C 0.000000 0.000025 -0.013431 -0.045386 -0.025633 0.550331 20 C 0.000000 -0.004937 0.519177 -0.049026 -0.044985 -0.036517 21 H 0.000000 0.007281 -0.045739 0.006340 0.000340 0.004689 22 H 0.000000 -0.000005 0.003557 0.000822 0.004588 -0.043293 23 H 0.000000 0.000000 0.000610 0.004613 -0.043381 0.359326 24 H 0.000000 0.000003 0.003482 -0.040429 0.358035 -0.043295 25 H 0.000106 0.000439 -0.043141 0.352177 -0.044546 0.004544 26 H -0.000200 0.006786 -0.001868 0.005539 -0.000153 -0.000006 27 C 0.000006 -0.001865 -0.006481 0.000105 0.000010 0.000005 28 C 0.000000 0.005538 0.000105 -0.000010 0.000000 0.000000 29 C 0.000000 -0.000153 0.000010 0.000000 0.000000 0.000000 30 C 0.000000 -0.000006 0.000005 0.000000 0.000000 0.000000 31 C 0.000000 -0.000019 -0.000036 0.000000 0.000000 0.000000 32 C 0.000000 0.000176 0.001439 0.000034 -0.000010 -0.000003 33 H 0.000000 0.000088 0.001163 0.000209 -0.000012 -0.000001 34 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 37 H -0.000001 0.001084 0.000057 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000082 -0.001467 -0.000445 0.000000 0.000000 -0.000002 2 C 0.005694 -0.048323 -0.009197 -0.000165 0.000006 -0.000176 3 O -0.000073 0.002182 0.000055 0.000000 0.000000 -0.000001 4 C 0.000004 -0.000101 -0.000009 0.000000 0.000000 0.000000 5 O 0.000000 -0.000007 -0.000003 0.000000 0.000000 0.000000 6 C 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 12 H 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 0.000025 -0.004937 0.007281 -0.000005 0.000000 0.000003 15 C -0.013431 0.519177 -0.045739 0.003557 0.000610 0.003482 16 C -0.045386 -0.049026 0.006340 0.000822 0.004613 -0.040429 17 C -0.025633 -0.044985 0.000340 0.004588 -0.043381 0.358035 18 C 0.550331 -0.036517 0.004689 -0.043293 0.359326 -0.043295 19 C 4.871394 0.517610 -0.044754 0.357392 -0.043258 0.004585 20 C 0.517610 4.991236 0.354984 -0.039240 0.004837 0.000885 21 H -0.044754 0.354984 0.594582 -0.005443 -0.000173 0.000017 22 H 0.357392 -0.039240 -0.005443 0.596831 -0.005559 -0.000186 23 H -0.043258 0.004837 -0.000173 -0.005559 0.599601 -0.005562 24 H 0.004585 0.000885 0.000017 -0.000186 -0.005562 0.597542 25 H 0.000244 0.006657 -0.000154 0.000017 -0.000164 -0.005025 26 H -0.000019 0.000176 0.000088 0.000000 0.000000 0.000002 27 C -0.000036 0.001439 0.001163 -0.000001 0.000000 0.000000 28 C 0.000000 0.000034 0.000209 0.000000 0.000000 0.000000 29 C 0.000000 -0.000010 -0.000012 0.000000 0.000000 0.000000 30 C 0.000000 -0.000003 -0.000001 0.000000 0.000000 0.000000 31 C -0.000012 -0.000047 0.000044 0.000000 0.000000 0.000000 32 C -0.000047 0.001761 0.000950 -0.000007 0.000000 0.000000 33 H 0.000044 0.000950 0.000016 0.000002 0.000000 0.000000 34 H 0.000000 -0.000007 0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 -0.000005 0.000007 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000540 0.345883 0.337004 -0.050391 0.006018 0.000401 2 C -0.012682 -0.056104 -0.025368 -0.009051 -0.000046 0.000029 3 O 0.014170 -0.000997 0.003101 0.000108 0.000001 0.000000 4 C -0.000867 0.001209 0.003837 0.000148 0.000006 0.000000 5 O -0.000051 -0.043266 -0.035478 -0.000037 0.000580 0.000002 6 C 0.000057 -0.000270 0.000238 -0.000282 -0.000003 0.000000 7 H 0.000000 0.000024 -0.000004 0.000004 0.000000 0.000000 8 H -0.000001 -0.000010 -0.000022 -0.000007 0.000000 0.000000 9 H -0.000001 0.000030 -0.000115 -0.000050 0.000006 0.000000 10 C 0.000296 0.002166 -0.000384 0.000035 0.000000 0.000000 11 H 0.001065 0.001020 0.000033 -0.000003 0.000000 0.000000 12 H 0.000005 0.000081 0.000002 0.000000 0.000000 0.000000 13 H 0.000106 -0.000200 0.000006 0.000000 0.000000 0.000000 14 H 0.000439 0.006786 -0.001865 0.005538 -0.000153 -0.000006 15 C -0.043141 -0.001868 -0.006481 0.000105 0.000010 0.000005 16 C 0.352177 0.005539 0.000105 -0.000010 0.000000 0.000000 17 C -0.044546 -0.000153 0.000010 0.000000 0.000000 0.000000 18 C 0.004544 -0.000006 0.000005 0.000000 0.000000 0.000000 19 C 0.000244 -0.000019 -0.000036 0.000000 0.000000 0.000000 20 C 0.006657 0.000176 0.001439 0.000034 -0.000010 -0.000003 21 H -0.000154 0.000088 0.001163 0.000209 -0.000012 -0.000001 22 H 0.000017 0.000000 -0.000001 0.000000 0.000000 0.000000 23 H -0.000164 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.005025 0.000002 0.000000 0.000000 0.000000 0.000000 25 H 0.581882 0.001084 0.000057 0.000000 0.000000 0.000000 26 H 0.001084 0.647164 -0.049698 0.007168 -0.000093 0.000004 27 C 0.000057 -0.049698 4.740870 0.525574 -0.019178 -0.034162 28 C 0.000000 0.007168 0.525574 4.992715 0.508288 -0.035061 29 C 0.000000 -0.000093 -0.019178 0.508288 4.886921 0.546191 30 C 0.000000 0.000004 -0.034162 -0.035061 0.546191 4.853123 31 C 0.000000 0.000025 -0.013432 -0.045383 -0.025634 0.550363 32 C -0.000005 -0.004936 0.519190 -0.049026 -0.044986 -0.036518 33 H 0.000007 0.007281 -0.045739 0.006340 0.000340 0.004689 34 H 0.000000 -0.000005 0.003557 0.000822 0.004588 -0.043293 35 H 0.000000 0.000000 0.000610 0.004613 -0.043381 0.359326 36 H 0.000000 0.000003 0.003481 -0.040429 0.358035 -0.043295 37 H 0.000000 0.000439 -0.043143 0.352177 -0.044547 0.004544 31 32 33 34 35 36 1 C 0.005693 -0.048324 -0.009197 -0.000165 0.000006 -0.000176 2 C -0.000082 -0.001468 -0.000445 0.000000 0.000000 -0.000002 3 O 0.000000 -0.000007 -0.000003 0.000000 0.000000 0.000000 4 C 0.000004 -0.000101 -0.000009 0.000000 0.000000 0.000000 5 O -0.000073 0.002183 0.000055 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 11 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 12 H 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 -0.000019 0.000176 0.000088 0.000000 0.000000 0.000002 15 C -0.000036 0.001439 0.001163 -0.000001 0.000000 0.000000 16 C 0.000000 0.000034 0.000209 0.000000 0.000000 0.000000 17 C 0.000000 -0.000010 -0.000012 0.000000 0.000000 0.000000 18 C 0.000000 -0.000003 -0.000001 0.000000 0.000000 0.000000 19 C -0.000012 -0.000047 0.000044 0.000000 0.000000 0.000000 20 C -0.000047 0.001761 0.000950 -0.000007 0.000000 0.000000 21 H 0.000044 0.000950 0.000016 0.000002 0.000000 0.000000 22 H 0.000000 -0.000007 0.000002 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 -0.000005 0.000007 0.000000 0.000000 0.000000 26 H 0.000025 -0.004936 0.007281 -0.000005 0.000000 0.000003 27 C -0.013432 0.519190 -0.045739 0.003557 0.000610 0.003481 28 C -0.045383 -0.049026 0.006340 0.000822 0.004613 -0.040429 29 C -0.025634 -0.044986 0.000340 0.004588 -0.043381 0.358035 30 C 0.550363 -0.036518 0.004689 -0.043293 0.359326 -0.043295 31 C 4.871382 0.517582 -0.044752 0.357392 -0.043258 0.004585 32 C 0.517582 4.991267 0.354986 -0.039241 0.004837 0.000885 33 H -0.044752 0.354986 0.594575 -0.005443 -0.000173 0.000017 34 H 0.357392 -0.039241 -0.005443 0.596831 -0.005559 -0.000186 35 H -0.043258 0.004837 -0.000173 -0.005559 0.599600 -0.005563 36 H 0.004585 0.000885 0.000017 -0.000186 -0.005563 0.597540 37 H 0.000244 0.006658 -0.000154 0.000017 -0.000164 -0.005025 37 1 C -0.012681 2 C 0.000540 3 O -0.000051 4 C -0.000867 5 O 0.014168 6 C 0.000296 7 H 0.000005 8 H 0.000106 9 H 0.001066 10 C 0.000057 11 H -0.000001 12 H 0.000000 13 H -0.000001 14 H 0.001084 15 C 0.000057 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C -0.000005 21 H 0.000007 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000439 27 C -0.043143 28 C 0.352177 29 C -0.044547 30 C 0.004544 31 C 0.000244 32 C 0.006658 33 H -0.000154 34 H 0.000017 35 H -0.000164 36 H -0.005025 37 H 0.581890 Mulliken charges: 1 1 C 0.068424 2 C 0.068417 3 O -0.535842 4 C 0.545512 5 O -0.535838 6 C -0.452904 7 H 0.152245 8 H 0.153226 9 H 0.152741 10 C -0.452904 11 H 0.152743 12 H 0.152241 13 H 0.153229 14 H 0.131443 15 C 0.134821 16 C -0.174162 17 C -0.132937 18 C -0.126338 19 C -0.134592 20 C -0.177261 21 H 0.135162 22 H 0.130691 23 H 0.129104 24 H 0.130127 25 H 0.143289 26 H 0.131454 27 C 0.134826 28 C -0.174148 29 C -0.132941 30 C -0.126337 31 C -0.134587 32 C -0.177276 33 H 0.135165 34 H 0.130692 35 H 0.129105 36 H 0.130127 37 H 0.143284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.199877 2 C 0.199859 3 O -0.535842 4 C 0.545512 5 O -0.535838 6 C 0.005308 10 C 0.005309 15 C 0.134821 16 C -0.030873 17 C -0.002810 18 C 0.002766 19 C -0.003900 20 C -0.042099 27 C 0.134826 28 C -0.030863 29 C -0.002814 30 C 0.002767 31 C -0.003895 32 C -0.042111 APT charges: 1 1 C 0.499837 2 C 0.499785 3 O -0.861433 4 C 1.026322 5 O -0.861485 6 C -0.037033 7 H -0.011415 8 H -0.010244 9 H -0.007254 10 C -0.037026 11 H -0.007245 12 H -0.011420 13 H -0.010235 14 H -0.079315 15 C 0.021952 16 C -0.060965 17 C 0.008751 18 C -0.027086 19 C -0.000315 20 C -0.055722 21 H 0.026173 22 H 0.010870 23 H 0.010718 24 H 0.007637 25 H 0.051734 26 H -0.079313 27 C 0.021931 28 C -0.060928 29 C 0.008780 30 C -0.027093 31 C -0.000345 32 C -0.055723 33 H 0.026176 34 H 0.010876 35 H 0.010735 36 H 0.007606 37 H 0.051714 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.420523 2 C 0.420471 3 O -0.861433 4 C 1.026322 5 O -0.861485 6 C -0.065946 10 C -0.065926 15 C 0.021952 16 C -0.009231 17 C 0.016387 18 C -0.016368 19 C 0.010555 20 C -0.029549 27 C 0.021931 28 C -0.009214 29 C 0.016386 30 C -0.016358 31 C 0.010531 32 C -0.029547 Electronic spatial extent (au): = 5219.7802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.6160 Z= -0.0001 Tot= 0.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.3796 YY= -101.2978 ZZ= -110.6427 XY= 0.0013 XZ= -6.8383 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6062 YY= 5.4756 ZZ= -3.8693 XY= 0.0013 XZ= -6.8383 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 19.5141 ZZZ= 0.0012 XYY= 0.0052 XXY= -18.4433 XXZ= -0.0010 XZZ= -0.0014 YZZ= 7.4435 YYZ= 0.0002 XYZ= -6.7439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3370.1322 YYYY= -2873.3105 ZZZZ= -518.9907 XXXY= 0.0080 XXXZ= -133.3777 YYYX= 0.0061 YYYZ= -0.0050 ZZZX= -9.8227 ZZZY= 0.0044 XXYY= -1016.3121 XXZZ= -693.9774 YYZZ= -593.3310 XXYZ= 0.0187 YYXZ= 15.9562 ZZXY= 0.0037 N-N= 1.409272590655D+03 E-N=-4.697749628060D+03 KE= 8.014520379285D+02 Exact polarizability: 193.323 0.002 205.018 -33.155 0.004 119.125 Approx polarizability: 283.026 0.006 306.362 -65.995 0.008 198.598 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -6.4098 -5.6750 -0.0007 -0.0002 0.0002 2.7325 Low frequencies --- 32.0564 40.3814 42.4028 Diagonal vibrational polarizability: 11.9238302 16.1777559 34.6353814 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 -- 31.7581 40.3723 42.1727 Red. masses -- 3.4763 4.1871 3.9095 Frc consts -- 0.0021 0.0040 0.0041 IR Inten -- 0.8493 0.0901 0.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 0.00 -0.05 0.01 0.01 0.01 -0.07 2 6 0.02 -0.01 -0.06 0.00 -0.05 -0.01 0.01 -0.01 -0.07 3 8 0.03 0.00 -0.10 0.02 -0.04 -0.05 0.02 -0.01 -0.11 4 6 -0.01 0.00 0.02 0.00 -0.04 0.00 -0.02 0.00 -0.04 5 8 0.03 0.00 -0.10 -0.02 -0.04 0.05 0.02 0.01 -0.11 6 6 -0.06 0.17 0.12 0.05 -0.04 0.03 -0.05 0.11 0.03 7 1 -0.11 0.16 0.20 0.07 -0.05 -0.01 -0.09 0.09 0.07 8 1 -0.10 0.19 0.20 0.03 -0.04 0.07 -0.09 0.13 0.08 9 1 -0.01 0.29 0.05 0.09 -0.04 0.04 -0.01 0.18 -0.01 10 6 -0.06 -0.17 0.12 -0.05 -0.04 -0.02 -0.05 -0.11 0.03 11 1 -0.01 -0.29 0.05 -0.09 -0.04 -0.04 -0.02 -0.18 -0.01 12 1 -0.11 -0.16 0.20 -0.07 -0.04 0.01 -0.09 -0.09 0.07 13 1 -0.10 -0.19 0.20 -0.03 -0.04 -0.07 -0.09 -0.13 0.08 14 1 0.02 -0.03 -0.05 0.01 -0.08 0.00 0.01 -0.05 -0.06 15 6 0.01 0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.02 16 6 -0.02 0.06 -0.09 -0.08 0.09 -0.09 0.10 -0.02 0.11 17 6 -0.03 0.07 -0.06 -0.12 0.13 -0.07 0.10 -0.02 0.16 18 6 0.00 0.03 0.04 -0.11 0.07 0.05 0.01 0.02 0.08 19 6 0.03 -0.03 0.10 -0.06 -0.03 0.15 -0.08 0.04 -0.05 20 6 0.04 -0.04 0.07 -0.02 -0.08 0.13 -0.08 0.03 -0.10 21 1 0.06 -0.08 0.11 0.02 -0.16 0.21 -0.15 0.05 -0.20 22 1 0.05 -0.06 0.17 -0.05 -0.08 0.25 -0.15 0.07 -0.11 23 1 0.00 0.04 0.06 -0.14 0.11 0.06 0.01 0.02 0.12 24 1 -0.05 0.12 -0.11 -0.16 0.21 -0.16 0.17 -0.03 0.27 25 1 -0.04 0.10 -0.17 -0.08 0.13 -0.18 0.16 -0.05 0.17 26 1 0.02 0.03 -0.05 -0.01 -0.08 0.00 0.01 0.05 -0.06 27 6 0.01 -0.01 -0.03 0.03 -0.02 -0.01 0.01 0.00 -0.02 28 6 -0.02 -0.06 -0.09 0.08 0.09 0.09 0.10 0.02 0.11 29 6 -0.03 -0.07 -0.06 0.12 0.13 0.07 0.10 0.02 0.16 30 6 0.00 -0.03 0.04 0.11 0.07 -0.05 0.01 -0.02 0.08 31 6 0.03 0.03 0.10 0.06 -0.03 -0.15 -0.08 -0.04 -0.05 32 6 0.04 0.04 0.07 0.02 -0.07 -0.13 -0.08 -0.03 -0.10 33 1 0.06 0.08 0.11 -0.02 -0.16 -0.21 -0.15 -0.05 -0.20 34 1 0.05 0.06 0.17 0.05 -0.08 -0.25 -0.15 -0.07 -0.12 35 1 0.00 -0.04 0.06 0.14 0.11 -0.06 0.01 -0.02 0.12 36 1 -0.05 -0.12 -0.11 0.16 0.21 0.15 0.17 0.04 0.27 37 1 -0.04 -0.10 -0.17 0.08 0.13 0.18 0.16 0.05 0.17 4 5 6 A A A Frequencies -- 52.5281 73.1824 99.6455 Red. masses -- 4.4758 3.8963 4.2344 Frc consts -- 0.0073 0.0123 0.0248 IR Inten -- 0.0159 0.1476 0.3348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.05 -0.01 0.05 -0.09 -0.07 -0.10 2 6 0.00 0.05 0.00 0.05 -0.01 -0.05 -0.09 0.07 -0.10 3 8 -0.01 0.05 0.02 0.07 0.00 -0.16 -0.04 0.09 0.03 4 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 5 8 0.01 0.05 -0.02 -0.07 0.00 0.16 -0.04 -0.09 0.03 6 6 -0.02 0.05 -0.01 0.19 0.00 0.09 0.12 -0.03 0.05 7 1 -0.03 0.05 0.00 0.26 0.00 -0.04 0.19 0.06 0.07 8 1 -0.01 0.05 -0.02 0.14 -0.01 0.24 0.18 -0.14 0.06 9 1 -0.03 0.05 -0.01 0.33 0.00 0.15 0.04 -0.05 0.03 10 6 0.02 0.05 0.01 -0.19 0.00 -0.09 0.12 0.03 0.05 11 1 0.03 0.05 0.01 -0.33 0.00 -0.15 0.04 0.05 0.03 12 1 0.03 0.05 0.00 -0.26 0.00 0.04 0.19 -0.06 0.07 13 1 0.01 0.05 0.02 -0.14 -0.01 -0.24 0.18 0.14 0.06 14 1 0.01 0.07 0.00 0.11 -0.08 0.00 -0.12 0.13 -0.13 15 6 0.03 0.02 0.00 0.03 0.01 -0.05 -0.10 0.07 -0.11 16 6 -0.02 0.01 -0.08 0.07 0.01 0.01 -0.07 0.03 -0.07 17 6 0.03 -0.04 -0.05 0.09 0.01 0.08 0.02 -0.04 0.05 18 6 0.15 -0.09 0.06 0.06 0.00 0.09 0.10 -0.08 0.13 19 6 0.21 -0.07 0.13 0.01 0.00 0.02 0.06 -0.02 0.06 20 6 0.15 -0.02 0.10 0.00 0.00 -0.04 -0.04 0.05 -0.07 21 1 0.19 -0.01 0.15 -0.03 0.00 -0.08 -0.06 0.09 -0.10 22 1 0.30 -0.11 0.22 -0.01 -0.01 0.03 0.11 -0.04 0.11 23 1 0.20 -0.13 0.09 0.08 0.00 0.15 0.18 -0.14 0.24 24 1 -0.01 -0.05 -0.11 0.13 0.01 0.13 0.05 -0.08 0.10 25 1 -0.11 0.04 -0.15 0.10 0.02 0.00 -0.11 0.04 -0.11 26 1 -0.01 0.07 0.00 -0.12 -0.08 0.00 -0.12 -0.13 -0.13 27 6 -0.03 0.02 0.00 -0.03 0.01 0.05 -0.10 -0.07 -0.11 28 6 0.02 0.01 0.08 -0.07 0.01 -0.01 -0.07 -0.03 -0.07 29 6 -0.03 -0.04 0.05 -0.09 0.01 -0.08 0.02 0.04 0.05 30 6 -0.15 -0.09 -0.06 -0.06 0.00 -0.09 0.10 0.08 0.13 31 6 -0.21 -0.07 -0.13 -0.01 0.00 -0.02 0.06 0.02 0.06 32 6 -0.15 -0.02 -0.10 0.00 0.00 0.04 -0.04 -0.05 -0.07 33 1 -0.19 -0.01 -0.15 0.03 0.00 0.08 -0.06 -0.09 -0.10 34 1 -0.30 -0.11 -0.22 0.01 -0.01 -0.03 0.11 0.04 0.11 35 1 -0.20 -0.13 -0.09 -0.08 0.00 -0.15 0.18 0.14 0.24 36 1 0.01 -0.05 0.11 -0.13 0.01 -0.13 0.05 0.08 0.10 37 1 0.11 0.04 0.16 -0.10 0.02 0.00 -0.11 -0.05 -0.11 7 8 9 A A A Frequencies -- 172.5843 199.5771 211.5746 Red. masses -- 4.6072 3.9088 1.0353 Frc consts -- 0.0809 0.0917 0.0273 IR Inten -- 1.2960 0.1815 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.06 0.05 0.02 -0.04 0.00 0.00 0.00 2 6 -0.04 -0.03 0.06 -0.05 0.02 0.04 0.00 0.00 0.00 3 8 0.08 0.04 -0.15 0.01 0.05 -0.03 0.00 0.00 0.01 4 6 0.10 0.00 -0.08 0.00 0.05 0.00 0.00 0.00 0.00 5 8 0.08 -0.04 -0.15 -0.01 0.05 0.03 0.00 0.00 -0.01 6 6 0.15 0.09 0.01 0.12 0.07 0.07 0.03 0.00 0.01 7 1 0.20 0.18 0.08 0.19 0.11 0.00 0.18 0.30 0.25 8 1 0.18 0.00 0.09 0.10 0.03 0.19 0.28 -0.33 -0.05 9 1 0.12 0.16 -0.06 0.21 0.09 0.09 -0.33 0.02 -0.14 10 6 0.15 -0.09 0.01 -0.12 0.07 -0.07 -0.03 0.00 -0.01 11 1 0.12 -0.16 -0.06 -0.21 0.09 -0.09 0.33 0.02 0.14 12 1 0.20 -0.18 0.08 -0.19 0.11 0.00 -0.18 0.30 -0.25 13 1 0.18 0.00 0.09 -0.10 0.03 -0.19 -0.28 -0.33 0.05 14 1 -0.01 -0.18 0.10 -0.13 -0.05 0.01 0.00 0.01 0.00 15 6 -0.07 -0.01 0.10 -0.04 0.01 0.15 0.00 0.00 0.00 16 6 -0.10 -0.08 0.08 -0.08 -0.07 0.13 0.00 0.00 0.00 17 6 -0.08 -0.13 0.00 -0.08 -0.10 0.00 0.00 0.00 0.00 18 6 -0.03 -0.10 -0.06 -0.05 -0.05 -0.09 0.00 0.00 0.00 19 6 0.01 -0.03 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 20 6 -0.02 0.01 0.06 0.01 0.03 0.12 0.00 0.00 0.00 21 1 0.00 0.06 0.07 0.05 0.08 0.15 0.00 0.00 0.00 22 1 0.06 0.00 -0.07 0.07 0.03 -0.06 0.00 0.00 0.00 23 1 -0.03 -0.12 -0.12 -0.08 -0.05 -0.21 0.00 0.00 0.01 24 1 -0.11 -0.18 -0.02 -0.13 -0.14 -0.04 0.00 0.01 0.00 25 1 -0.15 -0.10 0.12 -0.13 -0.10 0.19 0.01 0.00 0.00 26 1 -0.01 0.18 0.10 0.13 -0.05 -0.01 0.00 0.01 0.00 27 6 -0.07 0.01 0.10 0.04 0.01 -0.15 0.00 0.00 0.00 28 6 -0.10 0.08 0.08 0.08 -0.07 -0.13 0.00 0.00 0.00 29 6 -0.08 0.13 0.00 0.08 -0.10 0.00 0.00 0.00 0.00 30 6 -0.03 0.10 -0.06 0.05 -0.05 0.09 0.00 0.00 0.00 31 6 0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 32 6 -0.02 -0.01 0.06 -0.01 0.03 -0.12 0.00 0.00 0.00 33 1 0.00 -0.06 0.07 -0.05 0.08 -0.15 0.00 0.00 0.00 34 1 0.06 0.00 -0.07 -0.07 0.03 0.06 0.00 0.00 0.00 35 1 -0.03 0.12 -0.12 0.08 -0.05 0.21 0.00 0.00 -0.01 36 1 -0.11 0.18 -0.02 0.13 -0.14 0.04 0.00 0.01 0.00 37 1 -0.15 0.10 0.12 0.13 -0.10 -0.19 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 235.9069 244.2617 265.9507 Red. masses -- 4.6776 1.3175 2.4130 Frc consts -- 0.1534 0.0463 0.1006 IR Inten -- 0.2774 0.2583 0.0742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.04 2 6 0.04 0.00 0.00 0.00 0.01 0.02 0.01 -0.02 -0.04 3 8 0.00 -0.02 -0.01 0.02 0.01 -0.01 0.01 0.00 0.03 4 6 0.00 -0.02 0.00 0.02 0.00 0.00 0.03 0.00 0.03 5 8 0.00 -0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 0.03 6 6 -0.02 -0.04 -0.02 -0.02 0.01 -0.02 0.09 -0.02 0.05 7 1 -0.03 -0.05 -0.01 -0.19 -0.29 -0.23 0.03 -0.21 -0.19 8 1 -0.01 -0.04 -0.05 -0.26 0.33 0.02 -0.10 0.19 0.16 9 1 -0.04 -0.06 -0.01 0.31 0.00 0.12 0.40 -0.04 0.19 10 6 0.02 -0.04 0.02 -0.02 -0.01 -0.02 0.09 0.02 0.05 11 1 0.04 -0.06 0.01 0.31 0.00 0.12 0.40 0.04 0.19 12 1 0.03 -0.05 0.01 -0.19 0.29 -0.23 0.03 0.21 -0.19 13 1 0.01 -0.04 0.05 -0.26 -0.33 0.02 -0.10 -0.19 0.16 14 1 0.05 0.01 0.00 0.00 -0.02 0.03 -0.01 0.03 -0.05 15 6 0.14 -0.06 0.07 -0.02 0.04 0.01 0.02 -0.08 -0.05 16 6 0.19 -0.02 0.11 -0.04 0.03 0.00 0.03 -0.06 -0.04 17 6 0.09 0.08 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 18 6 -0.02 0.13 -0.12 0.03 0.00 0.00 -0.07 -0.04 0.02 19 6 0.05 0.02 0.01 0.03 0.03 -0.01 -0.08 -0.08 0.02 20 6 0.15 -0.07 0.11 0.00 0.06 0.00 -0.04 -0.11 -0.01 21 1 0.18 -0.11 0.16 0.01 0.09 -0.01 -0.06 -0.18 -0.02 22 1 -0.01 0.02 0.00 0.05 0.04 -0.01 -0.11 -0.09 0.03 23 1 -0.14 0.22 -0.26 0.06 -0.03 0.01 -0.10 0.00 0.03 24 1 0.07 0.12 -0.04 -0.02 -0.03 0.00 0.02 0.03 0.01 25 1 0.26 -0.02 0.13 -0.06 0.02 0.01 0.06 -0.06 -0.05 26 1 -0.05 0.01 0.00 0.00 0.02 0.03 -0.01 -0.03 -0.05 27 6 -0.14 -0.06 -0.07 -0.02 -0.04 0.01 0.02 0.08 -0.05 28 6 -0.19 -0.02 -0.11 -0.04 -0.03 0.00 0.03 0.06 -0.04 29 6 -0.09 0.08 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 30 6 0.02 0.13 0.12 0.03 0.00 0.00 -0.07 0.04 0.02 31 6 -0.05 0.02 -0.01 0.03 -0.03 -0.01 -0.08 0.08 0.02 32 6 -0.15 -0.07 -0.11 0.00 -0.06 0.00 -0.04 0.11 -0.01 33 1 -0.18 -0.11 -0.16 0.01 -0.09 -0.01 -0.06 0.18 -0.02 34 1 0.01 0.02 0.00 0.05 -0.04 -0.01 -0.11 0.09 0.03 35 1 0.14 0.22 0.26 0.06 0.03 0.01 -0.10 0.00 0.03 36 1 -0.07 0.12 0.04 -0.02 0.03 0.00 0.02 -0.03 0.01 37 1 -0.26 -0.02 -0.13 -0.06 -0.02 0.01 0.06 0.06 -0.05 13 14 15 A A A Frequencies -- 293.2551 325.5588 360.1035 Red. masses -- 3.0040 3.8848 3.9826 Frc consts -- 0.1522 0.2426 0.3043 IR Inten -- 0.0535 1.1824 0.7002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.10 0.05 0.14 0.03 0.02 -0.03 2 6 0.02 0.00 -0.01 0.10 -0.05 0.14 -0.03 0.02 0.03 3 8 0.00 0.02 0.01 0.11 -0.06 0.04 -0.10 -0.02 0.25 4 6 0.00 0.05 0.00 0.07 0.00 0.02 0.00 -0.01 0.00 5 8 0.00 0.02 -0.01 0.11 0.06 0.04 0.10 -0.02 -0.25 6 6 -0.05 0.21 0.08 -0.04 0.01 -0.03 0.14 -0.02 0.06 7 1 -0.10 0.22 0.21 -0.08 0.05 0.11 0.26 0.00 -0.14 8 1 -0.10 0.23 0.17 0.03 -0.03 -0.14 0.07 -0.04 0.28 9 1 -0.01 0.38 -0.04 -0.20 0.03 -0.10 0.38 -0.03 0.16 10 6 0.05 0.21 -0.08 -0.04 -0.01 -0.03 -0.14 -0.02 -0.06 11 1 0.01 0.38 0.04 -0.20 -0.03 -0.10 -0.38 -0.03 -0.16 12 1 0.10 0.22 -0.21 -0.08 -0.05 0.11 -0.26 0.00 0.14 13 1 0.10 0.23 -0.17 0.03 0.03 -0.14 -0.07 -0.04 -0.28 14 1 0.04 0.03 0.00 0.19 -0.11 0.19 -0.07 0.17 -0.01 15 6 0.03 -0.07 -0.04 0.01 -0.03 -0.01 0.02 -0.02 -0.02 16 6 0.05 -0.05 -0.03 -0.07 0.01 -0.12 0.03 0.01 -0.03 17 6 0.01 -0.01 0.00 -0.03 -0.01 -0.04 0.02 0.03 -0.01 18 6 -0.06 -0.02 0.01 0.03 -0.08 0.12 0.01 0.02 0.02 19 6 -0.06 -0.06 0.01 -0.07 -0.02 -0.03 -0.01 0.00 0.00 20 6 -0.02 -0.10 -0.01 -0.09 0.00 -0.10 0.01 -0.02 -0.03 21 1 -0.03 -0.16 -0.01 -0.14 0.00 -0.16 0.00 -0.04 -0.04 22 1 -0.09 -0.08 0.03 -0.08 -0.02 -0.04 -0.03 -0.01 0.01 23 1 -0.09 0.02 0.02 0.11 -0.14 0.27 0.01 0.03 0.04 24 1 0.03 0.04 0.01 -0.03 0.01 -0.04 0.03 0.05 0.00 25 1 0.08 -0.05 -0.04 -0.10 0.03 -0.17 0.05 0.02 -0.05 26 1 -0.04 0.03 0.00 0.19 0.11 0.19 0.07 0.17 0.01 27 6 -0.03 -0.07 0.04 0.01 0.03 -0.01 -0.02 -0.02 0.02 28 6 -0.05 -0.05 0.03 -0.07 -0.01 -0.12 -0.03 0.01 0.03 29 6 -0.01 -0.01 0.00 -0.03 0.01 -0.04 -0.02 0.03 0.01 30 6 0.06 -0.02 -0.01 0.03 0.08 0.12 -0.01 0.02 -0.02 31 6 0.06 -0.06 -0.01 -0.07 0.02 -0.03 0.01 0.00 0.00 32 6 0.02 -0.10 0.01 -0.09 0.00 -0.10 -0.01 -0.02 0.03 33 1 0.03 -0.16 0.01 -0.14 0.00 -0.16 0.00 -0.04 0.04 34 1 0.09 -0.08 -0.03 -0.08 0.02 -0.04 0.03 -0.01 -0.01 35 1 0.09 0.02 -0.02 0.11 0.14 0.27 -0.01 0.03 -0.04 36 1 -0.03 0.04 -0.01 -0.03 -0.01 -0.04 -0.03 0.05 0.00 37 1 -0.08 -0.05 0.04 -0.10 -0.03 -0.17 -0.05 0.02 0.05 16 17 18 A A A Frequencies -- 407.6808 418.5898 419.5778 Red. masses -- 3.5820 3.0293 3.1069 Frc consts -- 0.3508 0.3127 0.3223 IR Inten -- 0.2551 1.2998 1.2466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.02 0.01 -0.02 -0.04 0.01 -0.05 -0.10 2 6 0.00 0.12 -0.02 0.01 0.02 -0.04 0.01 0.05 -0.10 3 8 -0.02 0.14 -0.02 0.05 0.02 0.03 0.12 0.06 0.06 4 6 0.00 0.15 0.00 0.07 0.00 0.03 0.16 0.00 0.07 5 8 0.02 0.14 0.02 0.05 -0.02 0.03 0.12 -0.06 0.06 6 6 0.06 -0.04 -0.13 -0.03 0.01 -0.02 -0.07 0.01 -0.04 7 1 0.13 -0.05 -0.30 -0.10 -0.03 0.06 -0.24 -0.08 0.15 8 1 0.14 -0.07 -0.28 -0.01 0.05 -0.12 -0.04 0.11 -0.30 9 1 -0.01 -0.28 0.03 -0.11 0.01 -0.05 -0.25 0.02 -0.12 10 6 -0.06 -0.04 0.13 -0.03 -0.01 -0.02 -0.07 -0.01 -0.04 11 1 0.01 -0.28 -0.03 -0.11 -0.01 -0.05 -0.25 -0.02 -0.12 12 1 -0.13 -0.05 0.30 -0.10 0.03 0.06 -0.24 0.08 0.15 13 1 -0.14 -0.07 0.28 -0.01 -0.05 -0.12 -0.04 -0.11 -0.30 14 1 0.02 0.16 -0.01 -0.03 0.02 -0.06 -0.07 0.08 -0.14 15 6 0.03 -0.01 -0.06 -0.01 0.01 -0.02 -0.03 0.04 -0.04 16 6 0.02 -0.06 -0.05 0.07 -0.07 0.12 -0.03 -0.01 -0.02 17 6 0.01 -0.05 0.02 -0.07 0.03 -0.10 0.02 -0.07 0.07 18 6 -0.09 -0.04 0.00 -0.03 -0.01 -0.02 -0.07 -0.02 -0.04 19 6 -0.08 -0.05 0.01 0.06 -0.06 0.12 -0.04 0.00 -0.01 20 6 -0.01 -0.08 0.03 -0.08 0.04 -0.09 0.02 -0.03 0.09 21 1 -0.01 -0.18 0.06 -0.15 0.08 -0.21 0.07 -0.09 0.18 22 1 -0.09 -0.05 0.01 0.16 -0.12 0.26 -0.02 0.01 -0.04 23 1 -0.12 -0.01 -0.01 -0.04 0.00 -0.03 -0.09 0.00 -0.10 24 1 0.07 -0.01 0.08 -0.14 0.08 -0.21 0.08 -0.10 0.16 25 1 0.01 -0.06 -0.05 0.14 -0.13 0.27 -0.07 -0.02 -0.02 26 1 -0.02 0.16 0.01 -0.03 -0.02 -0.06 -0.07 -0.08 -0.14 27 6 -0.03 -0.01 0.06 -0.01 -0.01 -0.02 -0.03 -0.04 -0.04 28 6 -0.02 -0.06 0.05 0.07 0.07 0.12 -0.03 0.01 -0.02 29 6 -0.01 -0.05 -0.02 -0.07 -0.03 -0.10 0.02 0.07 0.07 30 6 0.09 -0.04 0.00 -0.03 0.01 -0.02 -0.07 0.02 -0.04 31 6 0.08 -0.05 -0.01 0.06 0.06 0.12 -0.04 0.00 -0.01 32 6 0.01 -0.08 -0.03 -0.08 -0.04 -0.09 0.02 0.03 0.09 33 1 0.01 -0.18 -0.06 -0.15 -0.08 -0.21 0.07 0.09 0.18 34 1 0.09 -0.05 -0.01 0.16 0.12 0.26 -0.02 -0.01 -0.04 35 1 0.12 -0.01 0.01 -0.04 0.00 -0.03 -0.09 0.00 -0.10 36 1 -0.07 -0.01 -0.08 -0.14 -0.08 -0.21 0.08 0.10 0.16 37 1 -0.01 -0.06 0.05 0.14 0.13 0.27 -0.07 0.02 -0.02 19 20 21 A A A Frequencies -- 420.7309 501.8419 508.0181 Red. masses -- 3.0386 3.5013 3.5424 Frc consts -- 0.3169 0.5195 0.5386 IR Inten -- 0.4273 8.8487 0.5915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.04 -0.02 0.05 0.00 -0.01 0.05 2 6 0.00 -0.02 0.00 -0.04 0.02 0.05 0.00 -0.01 -0.05 3 8 0.00 -0.02 0.00 -0.07 0.00 0.16 0.01 -0.03 0.03 4 6 0.00 -0.02 0.00 0.05 0.00 -0.16 0.00 -0.04 0.00 5 8 0.00 -0.02 0.00 -0.07 0.00 0.16 -0.01 -0.03 -0.03 6 6 -0.01 0.00 0.02 0.06 0.18 -0.13 -0.01 -0.01 0.03 7 1 -0.02 0.01 0.05 0.01 0.21 0.02 -0.02 -0.01 0.05 8 1 -0.02 0.01 0.05 -0.02 0.20 0.03 -0.03 -0.01 0.06 9 1 0.00 0.04 0.00 0.15 0.42 -0.29 0.01 0.03 0.01 10 6 0.01 0.00 -0.02 0.06 -0.18 -0.13 0.01 -0.01 -0.03 11 1 0.00 0.04 0.00 0.15 -0.42 -0.29 -0.01 0.03 -0.01 12 1 0.02 0.01 -0.05 0.01 -0.21 0.02 0.02 -0.01 -0.05 13 1 0.02 0.01 -0.04 -0.02 -0.20 0.03 0.03 -0.01 -0.06 14 1 0.00 -0.02 0.00 -0.03 0.12 0.05 0.07 0.03 -0.02 15 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.12 0.10 -0.18 16 6 -0.08 0.07 -0.11 0.01 0.00 -0.01 -0.02 0.00 0.01 17 6 0.07 -0.05 0.12 0.01 0.01 0.01 0.04 -0.05 0.09 18 6 0.01 0.01 0.00 0.00 0.02 0.00 -0.08 0.05 -0.13 19 6 -0.06 0.06 -0.12 0.00 0.00 0.00 0.06 -0.03 0.09 20 6 0.08 -0.04 0.12 0.02 -0.02 -0.01 -0.01 0.02 0.01 21 1 0.17 -0.09 0.25 0.03 -0.03 0.00 0.10 -0.05 0.17 22 1 -0.14 0.12 -0.26 -0.01 -0.02 0.03 0.18 -0.10 0.26 23 1 0.02 0.00 -0.01 0.00 0.02 0.00 -0.12 0.07 -0.20 24 1 0.15 -0.12 0.24 0.02 0.01 0.03 0.15 -0.14 0.27 25 1 -0.16 0.12 -0.25 0.04 -0.01 0.00 0.06 -0.07 0.19 26 1 0.00 -0.02 0.00 -0.03 -0.12 0.05 -0.07 0.03 0.02 27 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.12 0.10 0.18 28 6 0.08 0.07 0.11 0.01 0.00 -0.01 0.02 0.00 -0.01 29 6 -0.07 -0.05 -0.12 0.01 -0.01 0.01 -0.04 -0.05 -0.09 30 6 -0.01 0.01 0.00 0.00 -0.02 0.00 0.08 0.05 0.13 31 6 0.06 0.06 0.12 0.00 0.00 0.00 -0.06 -0.03 -0.09 32 6 -0.08 -0.04 -0.12 0.02 0.02 -0.01 0.01 0.02 -0.01 33 1 -0.17 -0.09 -0.25 0.03 0.03 0.00 -0.10 -0.05 -0.17 34 1 0.14 0.12 0.26 -0.01 0.02 0.03 -0.18 -0.10 -0.26 35 1 -0.02 0.00 0.01 0.00 -0.02 0.00 0.12 0.07 0.20 36 1 -0.15 -0.12 -0.24 0.02 -0.01 0.03 -0.15 -0.14 -0.27 37 1 0.16 0.12 0.25 0.04 0.01 0.00 -0.06 -0.07 -0.19 22 23 24 A A A Frequencies -- 547.2695 580.5592 628.3451 Red. masses -- 3.3705 4.1760 5.1364 Frc consts -- 0.5948 0.8293 1.1948 IR Inten -- 19.8771 1.4274 0.4306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.19 -0.16 -0.05 0.07 0.00 -0.11 -0.03 2 6 -0.04 0.00 0.19 -0.16 0.05 0.07 0.00 -0.11 0.03 3 8 0.01 0.04 -0.06 -0.02 0.17 -0.06 0.08 -0.03 0.05 4 6 0.00 0.00 0.02 0.14 0.00 0.07 0.00 0.10 0.00 5 8 0.01 -0.04 -0.06 -0.02 -0.17 -0.06 -0.08 -0.03 -0.05 6 6 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.07 0.11 -0.15 7 1 -0.03 -0.04 0.01 -0.19 -0.14 0.12 0.11 0.10 -0.24 8 1 -0.01 0.00 -0.03 -0.01 0.14 -0.25 0.11 0.10 -0.24 9 1 -0.04 -0.06 0.03 -0.15 -0.03 -0.04 0.03 -0.01 -0.07 10 6 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.07 0.11 0.15 11 1 -0.04 0.06 0.03 -0.15 0.03 -0.04 -0.03 -0.01 0.07 12 1 -0.03 0.04 0.01 -0.19 0.14 0.12 -0.11 0.10 0.24 13 1 -0.01 0.00 -0.03 -0.01 -0.14 -0.25 -0.11 0.10 0.24 14 1 0.19 -0.04 0.31 -0.11 0.04 0.11 -0.05 -0.15 0.01 15 6 -0.08 0.02 -0.15 0.03 -0.11 0.07 -0.09 -0.01 0.04 16 6 0.01 -0.01 -0.04 0.04 -0.02 0.01 -0.01 0.16 0.06 17 6 0.05 0.00 0.07 -0.02 0.07 -0.03 0.12 0.04 -0.04 18 6 -0.04 0.07 -0.08 0.08 0.03 0.07 0.08 0.02 -0.06 19 6 0.04 -0.04 0.06 -0.02 -0.01 -0.07 0.01 -0.18 -0.07 20 6 0.02 -0.03 -0.06 0.06 -0.08 -0.03 -0.10 -0.05 0.03 21 1 0.10 -0.10 0.08 0.01 -0.02 -0.13 -0.04 0.07 0.07 22 1 0.09 -0.13 0.24 -0.19 0.02 -0.16 0.03 -0.19 -0.04 23 1 -0.06 0.08 -0.09 0.07 0.05 0.08 -0.01 0.14 0.05 24 1 0.15 -0.06 0.24 -0.10 0.12 -0.17 0.08 -0.11 -0.03 25 1 0.15 -0.05 0.08 0.07 0.05 -0.14 0.01 0.15 0.08 26 1 0.19 0.04 0.31 -0.11 -0.04 0.11 0.05 -0.15 -0.01 27 6 -0.08 -0.02 -0.15 0.03 0.11 0.07 0.09 -0.01 -0.04 28 6 0.01 0.01 -0.04 0.04 0.02 0.01 0.01 0.16 -0.06 29 6 0.05 0.00 0.07 -0.02 -0.07 -0.03 -0.12 0.04 0.04 30 6 -0.04 -0.07 -0.08 0.08 -0.03 0.07 -0.08 0.02 0.06 31 6 0.04 0.04 0.06 -0.02 0.01 -0.07 -0.01 -0.18 0.07 32 6 0.02 0.03 -0.06 0.06 0.08 -0.03 0.10 -0.05 -0.03 33 1 0.10 0.10 0.08 0.01 0.02 -0.13 0.04 0.07 -0.07 34 1 0.09 0.13 0.24 -0.19 -0.02 -0.16 -0.03 -0.19 0.04 35 1 -0.06 -0.08 -0.09 0.07 -0.05 0.08 0.01 0.14 -0.05 36 1 0.15 0.06 0.24 -0.10 -0.12 -0.17 -0.08 -0.11 0.03 37 1 0.15 0.05 0.08 0.07 -0.05 -0.14 -0.01 0.15 -0.08 25 26 27 A A A Frequencies -- 633.6397 639.5075 659.9142 Red. masses -- 6.3749 5.3837 6.0925 Frc consts -- 1.5080 1.2973 1.5632 IR Inten -- 0.4961 0.5331 10.6702 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.01 0.02 -0.10 -0.04 0.05 -0.13 0.10 2 6 0.04 0.04 -0.01 -0.02 -0.10 0.04 0.05 0.13 0.10 3 8 -0.01 0.01 -0.02 0.06 -0.03 0.02 -0.09 0.13 -0.06 4 6 -0.03 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.03 5 8 -0.01 -0.01 -0.02 -0.06 -0.03 -0.02 -0.09 -0.13 -0.06 6 6 0.00 0.00 0.00 0.06 0.10 -0.13 -0.01 0.01 -0.01 7 1 0.02 0.01 -0.02 0.09 0.09 -0.20 -0.02 -0.01 -0.01 8 1 0.00 -0.01 0.02 0.10 0.10 -0.21 -0.02 0.02 -0.01 9 1 0.01 -0.01 0.01 0.02 0.00 -0.07 0.00 0.02 -0.02 10 6 0.00 0.00 0.00 -0.06 0.10 0.13 -0.01 -0.01 -0.01 11 1 0.01 0.01 0.01 -0.02 0.00 0.07 0.00 -0.02 -0.02 12 1 0.02 -0.01 -0.02 -0.09 0.09 0.20 -0.02 0.01 -0.01 13 1 0.00 0.01 0.02 -0.10 0.10 0.21 -0.02 -0.02 -0.01 14 1 0.06 0.08 -0.01 -0.06 -0.13 0.02 0.20 0.21 0.17 15 6 0.09 -0.02 -0.06 -0.04 -0.11 -0.03 0.12 0.14 -0.02 16 6 -0.02 -0.22 -0.08 -0.07 -0.10 -0.02 0.12 -0.02 -0.05 17 6 -0.20 -0.04 0.09 -0.16 0.03 0.13 0.12 -0.06 -0.14 18 6 -0.08 0.01 0.08 0.03 0.12 0.01 -0.11 -0.15 0.04 19 6 0.01 0.25 0.09 0.07 0.11 0.02 -0.09 0.04 0.04 20 6 0.17 0.05 -0.07 0.15 -0.04 -0.12 -0.07 0.08 0.12 21 1 0.11 -0.09 -0.11 0.17 -0.04 -0.10 -0.12 -0.05 0.10 22 1 -0.04 0.24 0.10 -0.07 0.04 0.12 0.08 0.11 -0.07 23 1 0.07 -0.17 -0.09 0.13 -0.01 -0.10 -0.14 -0.11 0.11 24 1 -0.14 0.12 0.10 -0.15 0.00 0.16 0.17 0.11 -0.13 25 1 0.03 -0.21 -0.10 0.09 -0.06 -0.08 -0.04 -0.08 0.05 26 1 0.06 -0.08 -0.01 0.06 -0.13 -0.02 0.20 -0.21 0.17 27 6 0.09 0.02 -0.06 0.04 -0.11 0.03 0.12 -0.14 -0.02 28 6 -0.02 0.22 -0.08 0.07 -0.10 0.02 0.12 0.02 -0.05 29 6 -0.20 0.04 0.09 0.16 0.03 -0.13 0.12 0.06 -0.14 30 6 -0.08 -0.01 0.08 -0.03 0.12 -0.01 -0.11 0.15 0.04 31 6 0.01 -0.25 0.09 -0.07 0.11 -0.02 -0.09 -0.04 0.04 32 6 0.17 -0.05 -0.07 -0.15 -0.04 0.12 -0.07 -0.08 0.12 33 1 0.11 0.09 -0.11 -0.17 -0.04 0.10 -0.12 0.05 0.10 34 1 -0.04 -0.24 0.10 0.07 0.04 -0.12 0.08 -0.11 -0.07 35 1 0.07 0.17 -0.09 -0.13 -0.01 0.10 -0.14 0.11 0.11 36 1 -0.14 -0.12 0.10 0.15 0.00 -0.16 0.17 -0.11 -0.13 37 1 0.03 0.21 -0.10 -0.09 -0.06 0.08 -0.04 0.08 0.05 28 29 30 A A A Frequencies -- 667.2747 715.5280 715.6325 Red. masses -- 6.1272 1.9062 2.1104 Frc consts -- 1.6074 0.5750 0.6368 IR Inten -- 3.2092 35.9722 7.2237 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.06 -0.04 0.00 -0.01 0.00 0.01 0.00 0.01 2 6 -0.18 0.06 0.04 0.00 0.01 0.00 -0.01 0.00 -0.01 3 8 -0.15 0.12 -0.11 -0.01 0.01 0.00 0.00 0.01 0.00 4 6 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.15 0.12 0.11 -0.01 -0.01 0.00 0.00 0.01 0.00 6 6 -0.05 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.07 -0.07 0.14 -0.01 -0.01 0.01 0.00 -0.01 0.01 8 1 -0.06 -0.08 0.15 0.00 0.01 -0.02 0.00 0.00 0.01 9 1 -0.04 -0.02 0.07 -0.01 0.00 -0.01 0.00 0.00 0.01 10 6 0.05 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.04 -0.02 -0.07 -0.01 0.00 -0.01 0.00 0.00 -0.01 12 1 0.07 -0.07 -0.14 -0.01 0.01 0.01 0.00 -0.01 -0.01 13 1 0.06 -0.08 -0.15 0.00 -0.01 -0.02 0.00 0.00 -0.01 14 1 -0.29 0.06 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 15 6 -0.10 -0.11 0.02 0.05 -0.03 0.07 -0.06 0.02 -0.07 16 6 -0.06 0.06 0.02 -0.02 0.02 -0.06 0.02 -0.02 0.06 17 6 -0.01 0.06 0.08 0.06 -0.04 0.08 -0.06 0.05 -0.08 18 6 0.09 0.12 -0.05 -0.04 0.01 -0.04 0.05 -0.01 0.05 19 6 0.05 -0.13 -0.05 0.05 -0.03 0.09 -0.05 0.03 -0.10 20 6 0.01 -0.11 -0.10 -0.03 0.03 -0.04 0.04 -0.04 0.05 21 1 0.04 0.01 -0.10 -0.19 0.13 -0.29 0.19 -0.13 0.28 22 1 -0.10 -0.20 0.05 -0.06 0.06 -0.11 0.04 -0.06 0.08 23 1 0.05 0.17 -0.04 -0.21 0.14 -0.32 0.21 -0.13 0.31 24 1 -0.05 -0.08 0.07 -0.05 0.06 -0.11 0.03 -0.05 0.09 25 1 0.07 0.11 -0.06 -0.17 0.12 -0.29 0.17 -0.11 0.29 26 1 0.29 0.06 0.01 -0.02 0.00 0.00 0.00 0.02 0.01 27 6 0.10 -0.11 -0.02 0.05 0.02 0.07 0.06 0.03 0.08 28 6 0.06 0.06 -0.02 -0.02 -0.02 -0.05 -0.02 -0.02 -0.07 29 6 0.01 0.06 -0.08 0.06 0.04 0.08 0.07 0.05 0.08 30 6 -0.09 0.12 0.05 -0.04 -0.01 -0.04 -0.05 -0.01 -0.05 31 6 -0.05 -0.13 0.05 0.05 0.03 0.09 0.05 0.03 0.10 32 6 -0.01 -0.11 0.10 -0.03 -0.03 -0.04 -0.04 -0.04 -0.05 33 1 -0.04 0.01 0.10 -0.19 -0.13 -0.29 -0.20 -0.13 -0.29 34 1 0.10 -0.20 -0.05 -0.06 -0.06 -0.11 -0.04 -0.06 -0.09 35 1 -0.05 0.17 0.04 -0.20 -0.13 -0.31 -0.21 -0.13 -0.32 36 1 0.05 -0.08 -0.07 -0.05 -0.06 -0.10 -0.03 -0.05 -0.09 37 1 -0.07 0.11 0.06 -0.16 -0.11 -0.29 -0.18 -0.11 -0.30 31 32 33 A A A Frequencies -- 763.0061 777.5044 822.8863 Red. masses -- 1.6763 1.8038 6.8085 Frc consts -- 0.5750 0.6424 2.7163 IR Inten -- 6.1893 58.3553 10.0489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.00 0.02 -0.09 0.06 -0.04 2 6 0.00 0.00 0.05 0.01 0.00 0.02 0.09 0.06 0.04 3 8 -0.01 0.00 -0.01 0.03 -0.02 0.01 0.32 0.12 0.13 4 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.06 0.00 5 8 0.01 0.00 0.01 0.03 0.02 0.01 -0.32 0.12 -0.13 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.10 0.17 7 1 0.00 0.00 0.00 0.03 0.03 -0.03 -0.07 -0.13 0.11 8 1 0.00 0.00 0.00 -0.01 -0.03 0.05 -0.04 -0.13 0.10 9 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.14 -0.26 0.28 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 -0.10 -0.17 11 1 0.00 0.00 0.00 0.02 0.00 0.01 0.14 -0.26 -0.28 12 1 0.00 0.00 0.00 0.03 -0.03 -0.03 0.07 -0.14 -0.11 13 1 0.00 0.00 0.00 -0.01 0.03 0.05 0.04 -0.13 -0.10 14 1 -0.05 -0.03 0.02 0.08 0.00 0.06 0.08 0.05 0.03 15 6 0.06 -0.03 0.09 -0.07 0.05 -0.11 0.02 -0.02 0.04 16 6 -0.01 0.01 -0.06 0.02 -0.02 0.05 -0.04 0.01 0.02 17 6 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.01 0.05 18 6 -0.05 0.02 -0.06 0.05 -0.03 0.07 0.02 0.04 -0.02 19 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.08 -0.03 20 6 -0.03 0.03 -0.04 0.03 -0.03 0.05 0.01 -0.05 -0.04 21 1 0.06 -0.05 0.10 -0.04 0.03 -0.07 0.02 -0.04 -0.04 22 1 0.21 -0.12 0.31 -0.21 0.13 -0.31 -0.05 -0.13 0.05 23 1 0.16 -0.14 0.29 -0.18 0.14 -0.30 0.05 0.01 0.05 24 1 0.22 -0.11 0.30 -0.19 0.12 -0.29 -0.07 -0.07 0.06 25 1 0.06 -0.05 0.08 -0.03 0.02 -0.03 -0.02 0.03 -0.01 26 1 0.05 -0.03 -0.02 0.08 0.00 0.06 -0.08 0.05 -0.03 27 6 -0.06 -0.03 -0.09 -0.07 -0.05 -0.11 -0.02 -0.02 -0.04 28 6 0.01 0.01 0.06 0.02 0.02 0.05 0.04 0.01 -0.02 29 6 -0.02 0.00 0.01 -0.01 0.00 0.00 0.06 0.01 -0.05 30 6 0.05 0.02 0.06 0.05 0.03 0.07 -0.02 0.04 0.02 31 6 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.08 0.03 32 6 0.03 0.03 0.04 0.03 0.03 0.05 -0.01 -0.05 0.04 33 1 -0.06 -0.05 -0.10 -0.04 -0.03 -0.07 -0.02 -0.04 0.04 34 1 -0.21 -0.12 -0.31 -0.21 -0.13 -0.31 0.05 -0.13 -0.05 35 1 -0.16 -0.14 -0.29 -0.18 -0.14 -0.30 -0.05 0.01 -0.05 36 1 -0.22 -0.11 -0.30 -0.19 -0.12 -0.29 0.07 -0.07 -0.06 37 1 -0.06 -0.05 -0.08 -0.03 -0.02 -0.03 0.02 0.03 0.01 34 35 36 A A A Frequencies -- 864.3918 865.9141 875.2319 Red. masses -- 1.2480 1.2570 4.3526 Frc consts -- 0.5494 0.5553 1.9645 IR Inten -- 0.2348 0.0949 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.18 -0.12 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.18 0.12 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.15 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.08 5 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.15 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.10 -0.09 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.11 0.20 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.05 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.10 -0.09 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.11 0.20 14 1 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.22 0.32 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.02 16 6 0.02 -0.02 0.04 -0.02 0.01 -0.04 -0.07 0.03 0.06 17 6 0.03 -0.02 0.04 -0.02 0.02 -0.05 -0.11 0.01 0.09 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 19 6 -0.03 0.02 -0.04 0.03 -0.01 0.04 0.00 -0.12 -0.06 20 6 -0.03 0.02 -0.04 0.03 -0.02 0.04 0.00 -0.06 -0.04 21 1 0.18 -0.13 0.29 -0.18 0.13 -0.28 0.01 -0.05 -0.04 22 1 0.17 -0.11 0.26 -0.17 0.13 -0.27 -0.08 -0.18 0.05 23 1 -0.02 0.01 -0.03 0.00 0.00 0.01 0.07 0.01 0.03 24 1 -0.18 0.13 -0.30 0.19 -0.11 0.29 -0.18 -0.12 0.03 25 1 -0.15 0.11 -0.26 0.16 -0.12 0.26 -0.11 0.06 0.01 26 1 -0.01 0.00 0.00 0.03 -0.01 0.00 0.22 -0.32 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.02 28 6 0.02 0.02 0.04 0.02 0.01 0.04 -0.07 -0.03 0.06 29 6 0.03 0.02 0.04 0.02 0.02 0.05 -0.11 -0.01 0.09 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 31 6 -0.03 -0.02 -0.04 -0.03 -0.01 -0.04 0.00 0.12 -0.06 32 6 -0.03 -0.02 -0.04 -0.03 -0.02 -0.04 0.00 0.06 -0.04 33 1 0.18 0.13 0.29 0.18 0.13 0.28 0.01 0.05 -0.04 34 1 0.17 0.11 0.26 0.17 0.13 0.27 -0.08 0.18 0.05 35 1 -0.02 -0.01 -0.03 0.00 0.00 -0.01 0.08 -0.01 0.03 36 1 -0.18 -0.13 -0.30 -0.19 -0.11 -0.29 -0.18 0.12 0.04 37 1 -0.15 -0.11 -0.26 -0.16 -0.12 -0.27 -0.11 -0.06 0.01 37 38 39 A A A Frequencies -- 885.8484 911.7912 929.0350 Red. masses -- 3.3017 2.6950 1.4794 Frc consts -- 1.5265 1.3201 0.7523 IR Inten -- 8.2394 59.1032 0.0152 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.07 -0.15 -0.11 -0.01 0.02 -0.06 0.01 -0.02 2 6 -0.16 -0.07 0.15 -0.11 0.01 0.02 0.06 0.01 0.02 3 8 0.08 0.04 0.00 0.15 0.04 0.03 -0.02 -0.01 -0.01 4 6 0.00 0.01 0.00 -0.11 0.00 -0.10 0.00 0.01 0.00 5 8 -0.08 0.04 0.00 0.15 -0.04 0.03 0.02 -0.01 0.01 6 6 -0.01 -0.01 0.02 -0.08 -0.05 -0.02 0.00 0.00 0.00 7 1 -0.01 -0.02 0.00 0.13 0.16 -0.06 0.01 0.00 -0.01 8 1 0.00 -0.01 0.00 -0.12 -0.23 0.40 0.00 -0.01 0.00 9 1 -0.04 -0.06 0.05 0.15 0.10 -0.03 0.00 -0.01 0.01 10 6 0.01 -0.01 -0.02 -0.08 0.05 -0.02 0.00 0.00 0.00 11 1 0.04 -0.06 -0.05 0.15 -0.09 -0.03 0.00 -0.01 -0.01 12 1 0.01 -0.02 0.00 0.13 -0.16 -0.06 -0.01 0.00 0.01 13 1 0.00 -0.01 0.00 -0.12 0.23 0.40 0.00 -0.01 0.00 14 1 -0.39 -0.18 0.04 -0.20 -0.05 -0.01 0.08 0.02 0.03 15 6 -0.06 -0.01 -0.03 -0.02 -0.02 0.02 0.03 -0.01 0.03 16 6 0.06 -0.04 -0.06 0.04 -0.03 -0.01 -0.04 0.03 -0.04 17 6 0.11 -0.01 -0.06 0.05 0.00 -0.03 -0.02 0.00 0.01 18 6 -0.02 -0.04 0.05 -0.03 0.00 -0.02 0.04 -0.02 0.05 19 6 -0.01 0.08 0.03 -0.01 0.03 0.01 0.01 -0.02 0.00 20 6 0.00 0.03 -0.01 0.02 0.00 0.01 -0.04 0.02 -0.06 21 1 0.11 -0.06 0.18 -0.06 0.05 -0.11 0.20 -0.14 0.31 22 1 0.04 0.10 0.00 0.04 0.02 0.05 -0.05 0.01 -0.06 23 1 -0.17 0.09 -0.14 0.05 -0.05 0.16 -0.20 0.15 -0.34 24 1 0.10 0.17 -0.14 0.08 0.06 -0.02 0.00 -0.04 0.05 25 1 0.14 -0.07 0.01 -0.03 0.03 -0.15 0.15 -0.12 0.30 26 1 0.39 -0.18 -0.04 -0.20 0.05 -0.01 -0.08 0.02 -0.03 27 6 0.06 -0.01 0.03 -0.02 0.02 0.02 -0.03 -0.01 -0.03 28 6 -0.06 -0.04 0.06 0.04 0.03 -0.01 0.04 0.03 0.04 29 6 -0.11 -0.01 0.06 0.05 0.00 -0.03 0.02 0.00 -0.01 30 6 0.02 -0.04 -0.05 -0.03 0.00 -0.02 -0.04 -0.02 -0.05 31 6 0.01 0.08 -0.03 -0.01 -0.03 0.01 -0.01 -0.02 0.00 32 6 0.00 0.03 0.01 0.02 0.00 0.01 0.04 0.02 0.06 33 1 -0.11 -0.06 -0.18 -0.06 -0.05 -0.11 -0.20 -0.15 -0.31 34 1 -0.04 0.10 0.00 0.04 -0.02 0.05 0.05 0.01 0.06 35 1 0.17 0.09 0.14 0.05 0.05 0.16 0.20 0.15 0.34 36 1 -0.10 0.17 0.14 0.08 -0.06 -0.02 0.00 -0.04 -0.05 37 1 -0.14 -0.07 -0.01 -0.03 -0.03 -0.15 -0.15 -0.12 -0.30 40 41 42 A A A Frequencies -- 931.8975 936.5230 972.7793 Red. masses -- 1.4270 1.5530 1.3514 Frc consts -- 0.7301 0.8025 0.7535 IR Inten -- 0.8043 4.4330 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.01 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 3 8 0.00 -0.02 0.00 0.04 0.02 0.01 0.01 0.00 0.00 4 6 -0.02 0.00 0.06 -0.08 0.00 0.05 0.00 -0.02 0.00 5 8 0.00 0.02 0.00 0.04 -0.02 0.01 -0.01 0.00 0.00 6 6 0.01 0.07 -0.01 -0.02 0.10 -0.02 0.01 0.00 -0.01 7 1 0.08 0.04 -0.20 0.17 0.12 -0.37 -0.01 -0.01 0.02 8 1 0.10 0.03 -0.18 0.13 -0.03 -0.17 -0.01 0.01 0.00 9 1 -0.06 -0.16 0.14 -0.06 -0.24 0.23 0.01 0.03 -0.04 10 6 0.01 -0.07 -0.01 -0.02 -0.10 -0.02 -0.01 0.00 0.01 11 1 -0.06 0.16 0.14 -0.06 0.24 0.23 -0.01 0.03 0.04 12 1 0.08 -0.04 -0.20 0.17 -0.12 -0.37 0.01 -0.01 -0.02 13 1 0.10 -0.03 -0.18 0.13 0.03 -0.17 0.01 0.01 0.00 14 1 0.05 0.01 0.03 -0.08 0.01 -0.02 0.00 0.01 0.00 15 6 -0.02 0.02 -0.03 0.01 -0.01 0.03 0.01 0.00 0.01 16 6 0.02 -0.02 0.04 -0.01 0.01 -0.03 -0.03 0.02 -0.05 17 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 -0.02 0.04 18 6 -0.03 0.02 -0.05 0.02 -0.01 0.03 0.01 0.00 0.01 19 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.03 0.02 -0.06 20 6 0.03 -0.02 0.05 -0.02 0.01 -0.03 0.03 -0.02 0.04 21 1 -0.17 0.12 -0.27 0.11 -0.07 0.17 -0.17 0.12 -0.26 22 1 0.03 -0.03 0.04 -0.02 0.01 -0.02 0.19 -0.14 0.30 23 1 0.18 -0.13 0.28 -0.11 0.08 -0.16 -0.05 0.04 -0.08 24 1 -0.03 0.02 -0.04 0.04 0.00 0.03 -0.14 0.10 -0.22 25 1 -0.14 0.11 -0.24 0.09 -0.07 0.14 0.16 -0.13 0.30 26 1 0.05 -0.01 0.03 -0.08 -0.01 -0.02 0.00 0.01 0.00 27 6 -0.02 -0.02 -0.03 0.01 0.01 0.03 -0.01 0.00 -0.01 28 6 0.02 0.02 0.04 -0.01 -0.01 -0.03 0.03 0.02 0.05 29 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.02 -0.04 30 6 -0.03 -0.02 -0.05 0.02 0.01 0.03 -0.01 0.00 -0.01 31 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 0.06 32 6 0.03 0.02 0.05 -0.02 -0.01 -0.03 -0.03 -0.02 -0.04 33 1 -0.17 -0.12 -0.27 0.11 0.07 0.17 0.17 0.12 0.26 34 1 0.03 0.03 0.04 -0.02 -0.01 -0.02 -0.19 -0.14 -0.31 35 1 0.18 0.13 0.28 -0.11 -0.08 -0.16 0.05 0.04 0.08 36 1 -0.03 -0.02 -0.04 0.04 0.00 0.03 0.14 0.10 0.22 37 1 -0.14 -0.11 -0.24 0.09 0.07 0.14 -0.16 -0.13 -0.30 43 44 45 A A A Frequencies -- 973.0594 978.8250 996.7380 Red. masses -- 1.3438 2.2318 1.2606 Frc consts -- 0.7496 1.2598 0.7379 IR Inten -- 0.0610 0.2024 0.5440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.10 -0.02 -0.01 0.01 -0.02 2 6 0.00 0.00 0.00 0.06 -0.10 0.02 0.01 0.01 0.02 3 8 0.00 0.00 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 5 8 0.00 0.00 0.00 0.08 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.07 0.04 0.09 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.10 0.04 -0.24 -0.01 0.00 0.02 8 1 0.00 0.00 0.00 0.08 -0.10 -0.04 -0.01 0.01 0.01 9 1 0.00 0.00 0.00 -0.14 -0.37 0.39 0.01 0.03 -0.03 10 6 0.00 0.00 0.00 0.07 0.04 -0.09 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.14 -0.37 -0.39 -0.01 0.03 0.03 12 1 0.00 0.00 0.00 -0.10 0.04 0.24 0.01 0.00 -0.02 13 1 0.00 0.00 0.00 -0.08 -0.10 0.04 0.01 0.01 -0.01 14 1 0.00 0.00 0.00 0.10 -0.12 0.04 0.01 0.01 0.02 15 6 0.00 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.01 0.00 16 6 0.03 -0.02 0.05 0.00 0.01 0.00 -0.02 0.01 -0.03 17 6 -0.03 0.02 -0.04 0.01 -0.01 0.01 0.03 -0.02 0.05 18 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 -0.05 19 6 0.03 -0.02 0.05 0.00 0.03 0.01 0.02 -0.02 0.03 20 6 -0.03 0.02 -0.05 0.00 0.00 0.03 -0.01 0.01 -0.01 21 1 0.17 -0.12 0.26 -0.06 0.04 -0.07 0.08 -0.06 0.12 22 1 -0.19 0.14 -0.31 0.04 0.03 0.02 -0.16 0.10 -0.25 23 1 0.05 -0.04 0.08 0.05 -0.04 0.03 0.19 -0.13 0.30 24 1 0.13 -0.10 0.22 -0.04 0.02 -0.08 -0.20 0.14 -0.31 25 1 -0.17 0.13 -0.30 0.03 -0.01 0.03 0.11 -0.09 0.21 26 1 0.00 0.00 0.00 -0.10 -0.12 -0.04 -0.01 0.01 -0.02 27 6 0.00 0.00 -0.01 0.02 -0.01 0.02 0.00 0.01 0.00 28 6 0.03 0.02 0.05 0.00 0.01 0.00 0.02 0.01 0.03 29 6 -0.03 -0.02 -0.04 -0.01 -0.01 -0.01 -0.03 -0.02 -0.05 30 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 0.05 31 6 0.03 0.02 0.05 0.00 0.03 -0.01 -0.02 -0.02 -0.03 32 6 -0.03 -0.02 -0.04 0.00 0.00 -0.03 0.01 0.01 0.01 33 1 0.17 0.12 0.26 0.06 0.04 0.07 -0.08 -0.06 -0.12 34 1 -0.19 -0.14 -0.31 -0.04 0.03 -0.02 0.16 0.10 0.25 35 1 0.05 0.04 0.08 -0.05 -0.04 -0.03 -0.19 -0.13 -0.30 36 1 0.13 0.10 0.22 0.04 0.02 0.08 0.20 0.14 0.31 37 1 -0.17 -0.13 -0.30 -0.03 -0.01 -0.03 -0.11 -0.09 -0.21 46 47 48 A A A Frequencies -- 997.3978 1015.2725 1018.5893 Red. masses -- 1.2492 1.3383 6.1631 Frc consts -- 0.7322 0.8128 3.7675 IR Inten -- 0.0552 0.8172 1.3854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 0.02 0.00 -0.01 -0.01 2 6 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.01 3 8 0.00 -0.01 0.00 -0.02 -0.01 0.02 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 5 8 0.00 0.01 0.00 0.02 -0.01 -0.02 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.09 0.01 0.07 -0.01 0.00 -0.01 7 1 0.00 0.00 0.00 -0.24 -0.27 0.23 0.02 0.03 -0.02 8 1 0.00 0.00 0.00 0.09 0.28 -0.40 -0.01 -0.03 0.04 9 1 0.00 0.00 0.00 -0.22 -0.07 0.00 0.02 0.01 -0.01 10 6 0.00 0.00 0.00 -0.09 0.01 -0.07 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.22 -0.07 0.00 -0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.24 -0.27 -0.23 -0.02 0.03 0.02 13 1 0.00 0.00 0.00 -0.09 0.28 0.40 0.01 -0.03 -0.04 14 1 0.01 0.01 0.01 -0.01 0.00 -0.02 0.02 0.02 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 16 6 0.02 -0.01 0.03 0.00 0.01 0.00 -0.04 0.25 0.13 17 6 -0.03 0.02 -0.05 0.00 0.00 0.00 0.04 -0.02 -0.02 18 6 0.02 -0.02 0.05 0.00 0.00 0.00 -0.19 -0.18 0.03 19 6 -0.02 0.01 -0.04 0.00 0.01 0.00 -0.01 0.04 0.03 20 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.22 -0.07 -0.17 21 1 -0.08 0.06 -0.13 0.01 -0.01 0.01 0.20 -0.10 -0.19 22 1 0.16 -0.11 0.24 0.00 0.01 0.00 -0.04 0.02 0.02 23 1 -0.19 0.12 -0.29 0.00 -0.01 0.00 -0.18 -0.20 0.04 24 1 0.19 -0.14 0.32 0.00 0.00 -0.01 0.00 -0.03 -0.05 25 1 -0.12 0.10 -0.22 0.00 0.00 0.02 -0.05 0.23 0.19 26 1 0.01 -0.01 0.01 0.01 0.00 0.02 -0.02 0.02 -0.01 27 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 28 6 0.02 0.01 0.03 0.00 0.01 0.00 0.04 0.25 -0.13 29 6 -0.03 -0.02 -0.05 0.00 0.00 0.00 -0.04 -0.02 0.02 30 6 0.02 0.02 0.05 0.00 0.00 0.00 0.19 -0.18 -0.03 31 6 -0.02 -0.01 -0.04 0.00 0.01 0.00 0.01 0.04 -0.03 32 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.22 -0.07 0.17 33 1 -0.08 -0.06 -0.13 -0.01 -0.01 -0.01 -0.20 -0.10 0.19 34 1 0.16 0.11 0.24 0.00 0.01 0.00 0.04 0.02 -0.02 35 1 -0.19 -0.12 -0.29 0.00 -0.01 0.00 0.18 -0.20 -0.04 36 1 0.19 0.14 0.32 0.00 0.00 0.01 0.00 -0.03 0.05 37 1 -0.12 -0.10 -0.22 0.00 0.00 -0.02 0.05 0.23 -0.19 49 50 51 A A A Frequencies -- 1018.7830 1048.8958 1048.9500 Red. masses -- 6.1893 4.7492 4.0354 Frc consts -- 3.7849 3.0785 2.6161 IR Inten -- 0.8228 25.9187 1.6791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.22 -0.01 0.11 -0.01 0.28 2 6 0.00 0.02 0.00 0.10 -0.22 -0.03 -0.11 0.00 -0.28 3 8 0.00 0.00 0.00 -0.02 0.17 0.04 0.04 0.00 0.03 4 6 0.00 0.00 0.00 -0.11 0.00 -0.04 0.00 0.02 0.00 5 8 0.00 0.00 0.00 -0.02 -0.17 0.04 -0.04 0.01 -0.03 6 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.04 0.02 0.01 7 1 0.01 0.01 -0.01 -0.06 -0.07 0.03 0.07 0.06 -0.12 8 1 0.00 -0.01 0.01 0.01 0.09 -0.11 0.02 -0.08 0.04 9 1 0.01 0.00 0.00 -0.08 0.00 -0.02 0.00 -0.09 0.11 10 6 0.00 0.00 0.00 0.03 -0.01 0.01 0.03 0.02 -0.01 11 1 0.01 0.00 0.00 -0.08 0.00 -0.03 0.00 -0.09 -0.11 12 1 0.01 -0.01 -0.01 -0.07 0.07 0.03 -0.07 0.06 0.12 13 1 0.00 0.01 0.01 0.01 -0.10 -0.11 -0.02 -0.07 -0.03 14 1 -0.02 -0.01 0.00 -0.02 -0.16 -0.08 -0.13 0.01 -0.29 15 6 0.01 0.02 0.00 -0.05 -0.05 -0.03 0.00 -0.07 0.06 16 6 0.04 -0.25 -0.13 -0.03 0.00 0.03 -0.04 0.02 0.00 17 6 -0.04 0.02 0.03 0.07 -0.06 -0.08 0.07 -0.05 -0.06 18 6 0.19 0.18 -0.03 0.07 0.05 -0.02 0.05 0.04 -0.01 19 6 0.01 -0.04 -0.03 -0.04 0.14 0.08 -0.02 0.10 0.06 20 6 -0.22 0.07 0.17 -0.03 -0.05 0.02 -0.03 -0.02 -0.03 21 1 -0.21 0.12 0.17 -0.16 -0.22 -0.09 0.00 -0.22 0.09 22 1 0.05 -0.04 -0.02 -0.14 0.10 0.16 -0.14 0.08 0.09 23 1 0.18 0.20 -0.05 0.13 0.00 -0.09 0.08 0.01 -0.04 24 1 0.00 0.04 0.06 0.01 -0.28 -0.10 -0.01 -0.19 -0.12 25 1 0.06 -0.23 -0.20 -0.17 -0.01 0.02 -0.04 -0.08 0.20 26 1 -0.02 0.01 0.00 -0.01 0.16 -0.06 0.14 0.00 0.29 27 6 0.01 -0.02 0.00 -0.05 0.04 -0.03 0.00 -0.07 -0.06 28 6 0.04 0.25 -0.13 -0.03 0.00 0.03 0.04 0.02 0.00 29 6 -0.04 -0.02 0.03 0.07 0.06 -0.07 -0.07 -0.05 0.06 30 6 0.19 -0.18 -0.03 0.07 -0.05 -0.02 -0.05 0.04 0.01 31 6 0.01 0.04 -0.03 -0.03 -0.13 0.08 0.03 0.11 -0.07 32 6 -0.22 -0.07 0.17 -0.03 0.04 0.02 0.03 -0.03 0.03 33 1 -0.21 -0.12 0.17 -0.16 0.20 -0.10 0.01 -0.23 -0.08 34 1 0.05 0.04 -0.02 -0.13 -0.10 0.15 0.15 0.09 -0.10 35 1 0.18 -0.20 -0.05 0.12 0.00 -0.09 -0.09 0.01 0.04 36 1 0.00 -0.04 0.06 0.01 0.27 -0.10 0.01 -0.20 0.13 37 1 0.06 0.23 -0.20 -0.17 0.00 0.00 0.05 -0.08 -0.20 52 53 54 A A A Frequencies -- 1060.4255 1062.6428 1090.9129 Red. masses -- 2.3001 2.3984 2.7315 Frc consts -- 1.5239 1.5957 1.9153 IR Inten -- 28.1791 4.1379 158.6628 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.11 0.03 0.12 0.00 -0.06 -0.13 0.03 2 6 -0.07 0.01 -0.11 0.03 -0.12 0.00 0.06 -0.13 -0.03 3 8 0.02 -0.03 0.01 -0.01 0.08 0.02 -0.02 0.15 0.02 4 6 0.00 0.02 0.00 -0.05 0.00 -0.02 0.00 -0.04 0.00 5 8 -0.02 -0.03 -0.01 -0.01 -0.08 0.02 0.02 0.15 -0.02 6 6 -0.02 0.02 0.01 0.01 0.00 0.00 0.02 -0.05 -0.03 7 1 0.03 0.02 -0.08 -0.03 -0.03 0.01 -0.05 -0.03 0.15 8 1 0.03 -0.03 -0.02 0.00 0.04 -0.05 -0.07 0.01 0.10 9 1 -0.03 -0.09 0.09 -0.04 0.00 -0.01 0.08 0.17 -0.18 10 6 0.02 0.02 -0.01 0.01 0.00 0.00 -0.02 -0.05 0.03 11 1 0.03 -0.09 -0.09 -0.04 0.00 -0.01 -0.08 0.17 0.18 12 1 -0.03 0.02 0.08 -0.03 0.03 0.01 0.05 -0.03 -0.15 13 1 -0.03 -0.03 0.02 0.00 -0.04 -0.05 0.07 0.01 -0.10 14 1 -0.13 -0.02 -0.13 -0.06 -0.12 -0.04 0.07 -0.07 -0.01 15 6 0.01 -0.01 0.02 -0.02 -0.01 -0.02 -0.01 -0.06 -0.01 16 6 0.04 0.01 -0.04 0.05 0.01 -0.03 0.03 0.05 0.00 17 6 -0.06 0.06 0.07 -0.06 0.06 0.07 -0.03 0.01 0.02 18 6 -0.07 -0.07 0.01 -0.06 -0.07 0.01 0.01 -0.04 -0.03 19 6 0.05 -0.07 -0.06 0.05 -0.05 -0.06 0.02 0.06 0.01 20 6 0.00 0.05 0.01 -0.01 0.04 0.03 -0.06 -0.01 0.04 21 1 0.11 0.22 0.10 0.04 0.23 0.04 -0.11 -0.11 0.02 22 1 0.27 0.00 -0.18 0.31 0.03 -0.18 0.21 0.13 -0.07 23 1 -0.06 -0.08 0.02 -0.03 -0.12 -0.02 0.14 -0.21 -0.19 24 1 0.01 0.30 0.09 0.01 0.28 0.10 -0.06 -0.05 0.01 25 1 0.30 0.05 -0.07 0.30 0.09 -0.16 0.31 0.12 -0.10 26 1 0.13 -0.02 0.13 -0.06 0.12 -0.04 -0.07 -0.07 0.01 27 6 -0.01 -0.01 -0.02 -0.02 0.01 -0.02 0.01 -0.06 0.01 28 6 -0.04 0.01 0.04 0.05 -0.01 -0.03 -0.03 0.05 0.00 29 6 0.06 0.06 -0.07 -0.06 -0.06 0.07 0.03 0.01 -0.02 30 6 0.07 -0.07 -0.01 -0.06 0.07 0.01 -0.01 -0.04 0.03 31 6 -0.05 -0.07 0.06 0.05 0.05 -0.05 -0.02 0.06 -0.01 32 6 0.00 0.05 -0.01 -0.01 -0.04 0.03 0.06 -0.01 -0.04 33 1 -0.11 0.22 -0.10 0.04 -0.23 0.04 0.11 -0.11 -0.02 34 1 -0.27 0.00 0.18 0.31 -0.03 -0.18 -0.21 0.13 0.07 35 1 0.06 -0.08 -0.02 -0.03 0.12 -0.02 -0.14 -0.21 0.19 36 1 -0.01 0.30 -0.09 0.01 -0.28 0.10 0.06 -0.05 -0.01 37 1 -0.30 0.05 0.07 0.30 -0.09 -0.16 -0.31 0.12 0.10 55 56 57 A A A Frequencies -- 1112.2274 1125.4093 1192.6360 Red. masses -- 1.6055 2.0236 1.1021 Frc consts -- 1.1701 1.5101 0.9236 IR Inten -- 8.3822 57.8781 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.05 0.09 -0.06 0.00 0.00 0.00 2 6 0.02 -0.03 0.00 -0.05 0.09 0.06 0.00 0.00 0.00 3 8 -0.01 0.02 0.01 0.02 -0.09 -0.02 0.00 0.00 0.00 4 6 -0.03 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 8 -0.01 -0.02 0.01 -0.02 -0.09 0.02 0.00 0.00 0.00 6 6 0.02 0.00 0.01 -0.01 0.03 0.01 0.00 0.00 0.00 7 1 -0.03 -0.04 0.03 0.02 0.01 -0.07 0.00 0.00 0.00 8 1 0.01 0.05 -0.05 0.03 0.00 -0.05 0.00 0.00 0.00 9 1 -0.04 0.00 -0.02 -0.04 -0.07 0.08 0.00 0.00 0.00 10 6 0.02 0.00 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 11 1 -0.04 0.00 -0.02 0.04 -0.07 -0.08 0.00 0.00 0.00 12 1 -0.03 0.04 0.03 -0.02 0.01 0.07 0.00 0.00 0.00 13 1 0.01 -0.05 -0.05 -0.03 0.00 0.05 0.00 0.00 0.00 14 1 -0.07 -0.06 -0.04 -0.07 0.11 0.04 0.01 0.00 0.00 15 6 -0.02 0.03 0.02 0.02 0.00 -0.03 0.00 0.00 0.00 16 6 -0.03 -0.07 -0.01 0.04 0.06 0.01 0.01 0.00 0.00 17 6 0.04 0.01 -0.03 -0.04 -0.01 0.02 -0.01 -0.03 -0.01 18 6 -0.03 0.04 0.04 0.03 -0.03 -0.03 -0.02 0.03 0.03 19 6 -0.01 -0.06 -0.02 0.00 0.04 0.02 0.03 0.01 -0.01 20 6 0.07 0.03 -0.03 -0.06 -0.04 0.02 0.00 0.00 0.00 21 1 0.17 0.28 0.01 -0.17 -0.31 -0.04 -0.03 -0.09 -0.02 22 1 -0.14 -0.11 0.04 0.09 0.07 -0.02 0.29 0.10 -0.14 23 1 -0.20 0.24 0.23 0.18 -0.22 -0.21 -0.25 0.31 0.30 24 1 0.12 0.17 0.01 -0.13 -0.19 -0.02 -0.14 -0.34 -0.07 25 1 -0.31 -0.15 0.09 0.26 0.14 -0.10 0.14 0.04 -0.06 26 1 -0.07 0.06 -0.04 0.07 0.11 -0.04 -0.01 0.00 0.00 27 6 -0.02 -0.03 0.02 -0.02 0.00 0.03 0.00 0.00 0.00 28 6 -0.03 0.07 -0.01 -0.04 0.06 -0.01 0.00 0.00 0.00 29 6 0.04 -0.01 -0.03 0.04 -0.01 -0.02 0.01 -0.03 0.01 30 6 -0.03 -0.04 0.04 -0.03 -0.03 0.03 0.02 0.03 -0.03 31 6 -0.01 0.06 -0.02 0.00 0.04 -0.02 -0.02 0.01 0.01 32 6 0.07 -0.03 -0.03 0.06 -0.04 -0.02 0.00 0.00 0.00 33 1 0.17 -0.28 0.01 0.17 -0.31 0.04 0.03 -0.08 0.02 34 1 -0.14 0.11 0.04 -0.09 0.07 0.02 -0.27 0.09 0.13 35 1 -0.20 -0.24 0.23 -0.18 -0.22 0.21 0.23 0.29 -0.27 36 1 0.12 -0.17 0.01 0.13 -0.19 0.02 0.12 -0.32 0.06 37 1 -0.30 0.15 0.09 -0.26 0.14 0.10 -0.13 0.04 0.06 58 59 60 A A A Frequencies -- 1192.6628 1206.1794 1209.9011 Red. masses -- 1.1026 1.9984 1.1775 Frc consts -- 0.9241 1.7130 1.0156 IR Inten -- 0.1702 41.0258 0.3129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.04 -0.04 -0.01 0.02 -0.01 2 6 0.00 0.00 0.00 0.03 -0.04 -0.04 0.00 -0.01 -0.01 3 8 0.00 0.00 0.00 -0.05 0.04 0.00 -0.01 0.01 0.00 4 6 0.01 0.00 0.00 0.18 0.00 0.11 0.05 0.00 0.02 5 8 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 -0.09 0.00 -0.05 -0.02 0.00 -0.01 7 1 0.00 0.01 -0.01 0.17 0.23 -0.14 0.04 0.05 -0.03 8 1 0.00 -0.01 0.01 -0.04 -0.22 0.23 -0.01 -0.05 0.06 9 1 0.01 0.00 0.00 0.22 0.02 0.05 0.05 0.00 0.02 10 6 0.00 0.00 0.00 -0.09 0.00 -0.05 -0.02 0.00 -0.01 11 1 0.01 0.00 0.00 0.22 -0.02 0.05 0.05 0.00 0.02 12 1 0.01 -0.01 -0.01 0.17 -0.23 -0.14 0.04 -0.05 -0.04 13 1 0.00 0.01 0.01 -0.04 0.22 0.23 -0.01 0.05 0.05 14 1 0.02 -0.01 0.01 0.28 -0.11 0.10 0.07 -0.06 0.04 15 6 0.00 0.00 0.00 -0.02 -0.04 0.00 0.01 0.00 0.00 16 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.01 17 6 0.01 0.03 0.01 0.01 -0.01 -0.01 0.01 0.03 0.01 18 6 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 -0.01 0.01 -0.01 0.01 0.01 0.03 0.01 -0.01 20 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.03 0.00 21 1 0.03 0.09 0.02 0.09 0.24 0.05 -0.10 -0.24 -0.05 22 1 -0.26 -0.09 0.13 -0.08 -0.02 0.04 0.25 0.08 -0.12 23 1 0.23 -0.29 -0.27 -0.04 0.04 0.05 -0.01 0.02 0.02 24 1 0.13 0.32 0.06 -0.02 -0.08 -0.03 0.08 0.21 0.04 25 1 -0.13 -0.04 0.06 0.09 0.02 -0.05 -0.25 -0.08 0.11 26 1 0.02 0.01 0.01 0.28 0.11 0.10 0.07 0.07 0.04 27 6 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.01 -0.01 28 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.03 0.01 0.02 29 6 0.01 -0.03 0.01 0.01 0.01 -0.01 0.01 -0.04 0.01 30 6 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 31 6 -0.03 0.01 0.01 -0.01 -0.01 0.01 0.04 -0.01 -0.02 32 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.02 0.04 -0.01 33 1 0.03 -0.09 0.02 0.09 -0.24 0.05 -0.15 0.37 -0.07 34 1 -0.29 0.10 0.14 -0.08 0.02 0.04 0.37 -0.12 -0.18 35 1 0.25 0.31 -0.29 -0.04 -0.04 0.05 -0.02 -0.03 0.02 36 1 0.14 -0.35 0.07 -0.02 0.08 -0.03 0.12 -0.31 0.07 37 1 -0.14 0.04 0.06 0.09 -0.02 -0.05 -0.37 0.11 0.17 61 62 63 A A A Frequencies -- 1209.9191 1234.6081 1237.9856 Red. masses -- 1.1439 2.1732 2.5769 Frc consts -- 0.9867 1.9517 2.3269 IR Inten -- 4.6252 4.8909 33.8267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.03 0.06 0.03 0.05 -0.09 0.01 2 6 0.01 0.01 0.00 -0.03 -0.06 0.03 -0.05 -0.09 -0.01 3 8 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.01 0.04 0.01 4 6 -0.01 0.01 0.00 0.08 0.00 -0.02 0.00 -0.04 0.00 5 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.04 -0.01 6 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 7 1 -0.01 -0.01 0.02 0.03 0.05 -0.05 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 -0.09 0.07 0.02 0.00 -0.02 9 1 -0.01 0.01 -0.01 0.03 -0.06 0.08 -0.01 -0.02 0.02 10 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.01 0.00 11 1 -0.01 0.01 0.01 0.03 0.06 0.08 0.01 -0.02 -0.02 12 1 0.00 0.01 0.00 0.03 -0.05 -0.05 -0.01 0.00 0.03 13 1 0.01 -0.01 -0.02 0.00 0.09 0.07 -0.02 0.00 0.02 14 1 0.01 0.05 -0.01 -0.35 -0.36 -0.09 -0.28 -0.35 -0.09 15 6 -0.02 -0.02 0.01 0.10 0.15 -0.01 0.13 0.16 -0.01 16 6 0.03 0.01 -0.02 0.04 0.02 -0.02 0.05 0.02 -0.02 17 6 0.00 -0.04 -0.01 -0.05 -0.02 0.02 -0.06 -0.02 0.03 18 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 19 6 -0.04 -0.01 0.02 -0.01 -0.05 -0.02 -0.01 -0.06 -0.02 20 6 0.02 0.04 0.01 0.02 0.00 -0.01 0.03 0.02 -0.01 21 1 0.16 0.41 0.08 -0.06 -0.22 -0.07 -0.05 -0.21 -0.06 22 1 -0.36 -0.11 0.18 -0.20 -0.12 0.07 -0.24 -0.14 0.09 23 1 0.01 -0.02 -0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 24 1 -0.11 -0.30 -0.07 -0.11 -0.16 0.00 -0.15 -0.23 -0.01 25 1 0.37 0.11 -0.17 -0.04 0.00 0.02 -0.05 0.00 0.02 26 1 -0.03 0.02 0.00 -0.35 0.36 -0.09 0.28 -0.35 0.09 27 6 0.02 -0.02 0.00 0.10 -0.15 -0.01 -0.13 0.16 0.01 28 6 -0.02 0.00 0.01 0.04 -0.02 -0.02 -0.05 0.02 0.02 29 6 0.00 -0.02 0.01 -0.05 0.02 0.02 0.06 -0.02 -0.03 30 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 31 6 0.03 0.00 -0.02 -0.01 0.05 -0.02 0.01 -0.06 0.02 32 6 -0.01 0.03 -0.01 0.02 0.00 -0.01 -0.03 0.02 0.01 33 1 -0.12 0.29 -0.06 -0.06 0.22 -0.07 0.05 -0.21 0.06 34 1 0.25 -0.08 -0.12 -0.20 0.12 0.07 0.24 -0.14 -0.09 35 1 0.00 -0.01 0.01 0.03 0.02 -0.02 -0.01 -0.01 0.01 36 1 0.07 -0.21 0.05 -0.11 0.16 0.00 0.15 -0.23 0.01 37 1 -0.26 0.08 0.11 -0.04 0.00 0.02 0.05 0.00 -0.02 64 65 66 A A A Frequencies -- 1254.9278 1266.1796 1284.8982 Red. masses -- 2.9553 2.7495 1.6498 Frc consts -- 2.7421 2.5971 1.6048 IR Inten -- 34.0827 264.7289 33.7688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.10 0.02 -0.07 2 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.10 -0.02 -0.07 3 8 0.02 -0.01 -0.03 -0.01 -0.06 0.00 0.03 0.01 0.03 4 6 -0.15 0.00 0.35 0.00 0.35 0.00 -0.08 0.00 0.01 5 8 0.02 0.01 -0.03 0.01 -0.06 0.00 0.03 -0.01 0.03 6 6 0.04 -0.03 -0.10 0.01 -0.11 -0.03 0.03 0.00 0.00 7 1 0.11 0.16 0.05 -0.08 0.00 0.36 -0.02 -0.04 0.03 8 1 -0.10 0.16 -0.02 -0.21 0.04 0.28 -0.01 0.08 -0.06 9 1 0.18 0.35 -0.35 0.07 0.14 -0.18 -0.05 0.04 -0.07 10 6 0.04 0.03 -0.10 -0.01 -0.11 0.03 0.03 0.00 0.00 11 1 0.18 -0.35 -0.35 -0.07 0.14 0.18 -0.05 -0.04 -0.06 12 1 0.11 -0.16 0.06 0.08 0.00 -0.36 -0.02 0.04 0.02 13 1 -0.10 -0.16 -0.02 0.21 0.04 -0.28 -0.01 -0.08 -0.06 14 1 -0.20 -0.05 -0.08 -0.06 -0.29 -0.01 0.54 -0.22 0.28 15 6 0.00 0.03 0.00 -0.01 0.02 0.01 0.07 0.01 -0.01 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 0.00 20 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 21 1 -0.03 -0.08 -0.02 -0.02 -0.09 -0.02 0.02 0.01 0.02 22 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.03 -0.03 0.01 23 1 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 24 1 0.00 0.01 0.00 0.01 0.04 0.01 -0.07 -0.12 -0.01 25 1 0.01 0.00 0.00 0.03 0.00 -0.01 -0.09 -0.02 0.05 26 1 -0.20 0.05 -0.08 0.06 -0.29 0.01 0.54 0.22 0.28 27 6 0.00 -0.03 0.00 0.01 0.02 -0.01 0.07 -0.01 -0.01 28 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 29 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.02 0.00 32 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 33 1 -0.03 0.08 -0.02 0.02 -0.09 0.02 0.02 -0.01 0.02 34 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.03 0.03 0.01 35 1 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 36 1 0.00 -0.01 0.00 -0.01 0.04 -0.01 -0.07 0.12 -0.01 37 1 0.01 0.00 0.00 -0.03 0.00 0.01 -0.09 0.02 0.05 67 68 69 A A A Frequencies -- 1336.9414 1337.3228 1361.1821 Red. masses -- 2.0125 2.2773 1.2839 Frc consts -- 2.1194 2.3996 1.4015 IR Inten -- 5.6579 0.0326 1.7515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.04 -0.05 0.05 0.02 0.08 0.02 0.01 2 6 -0.03 -0.06 0.04 0.05 0.05 -0.02 -0.08 0.02 -0.01 3 8 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.00 0.01 0.01 4 6 0.02 0.00 0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 5 8 0.01 0.01 -0.02 0.02 0.01 -0.01 0.00 0.01 -0.01 6 6 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 7 1 0.02 0.02 -0.01 0.02 0.00 -0.07 -0.01 -0.01 -0.01 8 1 0.00 -0.01 0.01 0.04 -0.01 -0.06 0.00 0.00 0.01 9 1 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.02 0.01 10 6 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 11 1 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.02 -0.01 12 1 0.02 -0.02 -0.01 -0.02 0.00 0.07 0.01 -0.01 0.01 13 1 0.00 0.01 0.01 -0.04 -0.01 0.06 0.00 0.00 -0.01 14 1 -0.19 0.36 -0.10 0.10 -0.34 0.06 0.45 -0.30 0.31 15 6 0.10 -0.06 -0.09 -0.11 0.07 0.10 0.02 -0.01 0.00 16 6 -0.02 0.01 0.02 0.03 -0.01 -0.02 0.04 0.02 -0.01 17 6 0.00 0.07 0.03 -0.01 -0.08 -0.03 -0.01 0.00 0.00 18 6 0.02 -0.02 -0.02 -0.02 0.03 0.03 -0.02 0.02 0.02 19 6 -0.06 -0.02 0.03 0.07 0.02 -0.04 0.00 0.00 0.00 20 6 0.00 0.05 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 0.00 21 1 0.06 0.22 0.05 -0.07 -0.23 -0.06 0.07 0.17 0.05 22 1 0.16 0.06 -0.08 -0.18 -0.06 0.09 0.08 0.03 -0.03 23 1 0.02 -0.02 -0.02 -0.01 0.02 0.02 0.06 -0.08 -0.07 24 1 -0.12 -0.25 -0.03 0.14 0.28 0.03 -0.05 -0.11 -0.02 25 1 -0.28 -0.07 0.14 0.29 0.07 -0.15 -0.15 -0.04 0.08 26 1 -0.19 -0.37 -0.10 -0.10 -0.33 -0.06 -0.45 -0.30 -0.31 27 6 0.10 0.06 -0.09 0.11 0.07 -0.10 -0.02 -0.01 0.00 28 6 -0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.04 0.02 0.01 29 6 0.00 -0.07 0.03 0.01 -0.08 0.03 0.01 0.00 0.00 30 6 0.02 0.02 -0.02 0.02 0.03 -0.03 0.02 0.02 -0.02 31 6 -0.06 0.02 0.03 -0.07 0.02 0.03 0.00 0.00 0.00 32 6 0.00 -0.05 0.02 0.01 -0.06 0.02 0.02 -0.03 0.00 33 1 0.07 -0.22 0.05 0.07 -0.22 0.06 -0.07 0.17 -0.05 34 1 0.16 -0.06 -0.08 0.17 -0.06 -0.08 -0.08 0.03 0.03 35 1 0.02 0.02 -0.02 0.01 0.02 -0.01 -0.06 -0.08 0.07 36 1 -0.13 0.26 -0.03 -0.13 0.27 -0.03 0.05 -0.11 0.02 37 1 -0.29 0.07 0.14 -0.29 0.07 0.14 0.15 -0.04 -0.08 70 71 72 A A A Frequencies -- 1365.5316 1366.4559 1408.7918 Red. masses -- 2.2811 2.0944 1.4862 Frc consts -- 2.5061 2.3041 1.7379 IR Inten -- 1.2693 1.0196 6.9539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.08 -0.08 0.00 2 6 0.00 0.00 0.00 0.05 -0.02 0.01 -0.08 -0.08 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 4 6 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 7 1 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.00 0.05 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.04 9 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.02 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 11 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 0.00 12 1 -0.01 0.00 0.01 0.00 0.01 -0.02 0.02 0.00 -0.05 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.04 14 1 -0.02 -0.03 0.00 -0.27 0.26 -0.19 0.31 0.52 0.12 15 6 0.02 -0.02 -0.02 -0.02 0.02 0.02 0.01 0.04 0.03 16 6 -0.11 -0.05 0.05 0.10 0.04 -0.04 0.01 0.01 0.00 17 6 0.03 0.06 0.01 -0.03 -0.06 -0.01 -0.03 -0.04 0.00 18 6 0.06 -0.08 -0.07 -0.06 0.07 0.06 0.00 0.00 0.00 19 6 -0.06 -0.03 0.03 0.06 0.02 -0.02 0.04 0.01 -0.02 20 6 0.06 0.11 0.01 -0.05 -0.10 -0.01 -0.01 0.01 0.01 21 1 -0.14 -0.38 -0.08 0.10 0.30 0.06 -0.06 -0.13 -0.01 22 1 -0.11 -0.04 0.05 0.08 0.03 -0.03 -0.17 -0.07 0.08 23 1 -0.14 0.18 0.16 0.11 -0.14 -0.13 -0.06 0.07 0.07 24 1 0.07 0.14 0.02 -0.04 -0.09 -0.01 0.04 0.13 0.03 25 1 0.34 0.09 -0.16 -0.29 -0.07 0.13 0.06 0.02 -0.01 26 1 -0.02 0.03 0.00 0.27 0.26 0.19 -0.31 0.51 -0.12 27 6 0.02 0.02 -0.02 0.02 0.02 -0.02 -0.01 0.04 -0.03 28 6 -0.11 0.05 0.05 -0.10 0.04 0.04 -0.01 0.01 0.00 29 6 0.03 -0.06 0.01 0.03 -0.06 0.01 0.03 -0.04 0.00 30 6 0.06 0.08 -0.07 0.06 0.07 -0.06 0.00 0.00 0.00 31 6 -0.06 0.03 0.02 -0.06 0.02 0.02 -0.04 0.01 0.02 32 6 0.06 -0.11 0.01 0.05 -0.10 0.01 0.01 0.01 -0.01 33 1 -0.14 0.38 -0.08 -0.10 0.30 -0.06 0.06 -0.13 0.01 34 1 -0.11 0.04 0.05 -0.08 0.03 0.03 0.16 -0.06 -0.08 35 1 -0.14 -0.18 0.16 -0.11 -0.14 0.13 0.06 0.07 -0.07 36 1 0.07 -0.14 0.02 0.04 -0.09 0.01 -0.04 0.13 -0.03 37 1 0.34 -0.09 -0.16 0.29 -0.07 -0.13 -0.06 0.02 0.01 73 74 75 A A A Frequencies -- 1408.9258 1427.5017 1439.6833 Red. masses -- 1.5016 1.3517 1.2638 Frc consts -- 1.7562 1.6229 1.5433 IR Inten -- 6.6301 24.4276 14.7025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 2 6 -0.04 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 3 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.00 -0.02 0.00 0.05 0.00 -0.03 0.00 5 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.04 0.06 -0.09 0.04 0.07 -0.07 7 1 0.04 0.03 -0.03 -0.28 -0.12 0.28 -0.31 -0.18 0.22 8 1 0.01 -0.01 -0.05 -0.03 -0.13 0.40 0.03 -0.20 0.37 9 1 0.04 0.04 -0.01 -0.09 -0.32 0.16 -0.09 -0.30 0.18 10 6 -0.01 0.01 0.01 0.04 -0.06 -0.09 -0.04 0.07 0.07 11 1 0.04 -0.04 -0.01 -0.09 0.32 0.16 0.09 -0.30 -0.18 12 1 0.04 -0.03 -0.03 -0.28 0.12 0.28 0.31 -0.18 -0.22 13 1 0.01 0.01 -0.04 -0.03 0.13 0.40 -0.03 -0.20 -0.37 14 1 0.14 0.57 0.00 0.02 0.06 0.00 -0.02 -0.01 -0.02 15 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.07 -0.13 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 -0.18 -0.07 0.08 -0.02 -0.01 0.01 0.00 0.00 0.00 23 1 -0.06 0.08 0.07 -0.01 0.01 0.01 0.00 0.00 0.00 24 1 0.05 0.15 0.03 0.00 0.01 0.00 0.00 0.00 0.00 25 1 0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.15 -0.58 0.00 0.02 -0.06 0.00 0.02 -0.01 0.02 27 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.03 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 32 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.07 0.13 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 34 1 -0.18 0.07 0.09 -0.02 0.01 0.01 0.00 0.00 0.00 35 1 -0.07 -0.08 0.08 -0.01 -0.01 0.01 0.00 0.00 0.00 36 1 0.05 -0.15 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 37 1 0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1501.5813 1502.5543 1503.4128 Red. masses -- 2.1537 2.1446 1.0499 Frc consts -- 2.8611 2.8527 1.3982 IR Inten -- 10.2770 6.4343 0.0592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 0.00 0.00 2 6 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.00 -0.02 7 1 -0.02 0.01 0.05 0.04 0.03 -0.01 -0.08 0.13 0.33 8 1 0.02 -0.02 -0.02 -0.05 0.06 0.02 0.15 -0.10 -0.28 9 1 0.06 -0.01 0.03 -0.06 -0.02 -0.01 0.46 -0.03 0.21 10 6 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.00 0.02 11 1 -0.06 -0.01 -0.03 -0.06 0.02 -0.01 -0.46 -0.03 -0.21 12 1 0.02 0.01 -0.05 0.04 -0.03 -0.01 0.08 0.13 -0.33 13 1 -0.02 -0.02 0.02 -0.05 -0.06 0.02 -0.15 -0.10 0.28 14 1 0.11 0.19 0.02 -0.11 -0.20 -0.01 0.00 -0.02 0.00 15 6 -0.05 0.07 0.07 0.05 -0.08 -0.07 0.00 0.00 0.00 16 6 -0.03 -0.07 -0.01 0.03 0.07 0.01 0.00 0.00 0.00 17 6 0.07 0.06 -0.02 -0.07 -0.05 0.02 0.00 0.00 0.00 18 6 -0.04 0.06 0.05 0.05 -0.06 -0.06 0.00 0.00 0.00 19 6 -0.07 -0.07 0.01 0.06 0.07 -0.01 0.00 0.00 0.00 20 6 0.06 0.02 -0.03 -0.06 -0.02 0.03 0.00 0.00 0.00 21 1 0.01 -0.15 -0.07 -0.01 0.15 0.07 0.00 0.01 0.00 22 1 0.24 0.02 -0.14 -0.24 -0.02 0.14 -0.02 0.00 0.01 23 1 0.22 -0.27 -0.26 -0.22 0.27 0.26 -0.01 0.02 0.02 24 1 -0.04 -0.24 -0.08 0.04 0.24 0.08 0.00 0.01 0.00 25 1 0.14 -0.03 -0.09 -0.14 0.03 0.09 -0.01 0.00 0.01 26 1 -0.11 0.19 -0.02 -0.11 0.20 -0.01 0.00 -0.02 0.00 27 6 0.05 0.07 -0.07 0.05 0.08 -0.07 0.00 0.00 0.00 28 6 0.03 -0.07 0.01 0.03 -0.07 0.01 0.00 0.00 0.00 29 6 -0.07 0.06 0.02 -0.07 0.05 0.02 0.00 0.00 0.00 30 6 0.04 0.06 -0.05 0.05 0.06 -0.06 0.00 0.00 0.00 31 6 0.07 -0.07 -0.01 0.06 -0.07 -0.01 0.00 0.00 0.00 32 6 -0.06 0.02 0.03 -0.06 0.02 0.03 0.00 0.00 0.00 33 1 -0.01 -0.15 0.07 -0.01 -0.15 0.07 0.00 0.01 0.00 34 1 -0.24 0.02 0.14 -0.24 0.02 0.14 0.02 0.00 -0.01 35 1 -0.22 -0.27 0.26 -0.22 -0.27 0.26 0.01 0.02 -0.02 36 1 0.04 -0.24 0.08 0.04 -0.24 0.08 0.00 0.01 0.00 37 1 -0.14 -0.03 0.09 -0.14 -0.03 0.09 0.01 0.00 -0.01 79 80 81 A A A Frequencies -- 1508.8731 1525.1123 1526.2913 Red. masses -- 1.0547 1.0663 1.0531 Frc consts -- 1.4148 1.4613 1.4454 IR Inten -- 0.8163 0.6409 4.3033 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 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.03 0.00 -0.05 0.00 -0.04 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.02 0.01 -0.02 -0.03 -0.03 0.01 -0.01 7 1 0.21 0.35 0.23 0.20 0.33 0.20 -0.12 0.06 0.31 8 1 -0.25 0.36 -0.04 -0.26 0.36 0.03 0.19 -0.14 -0.29 9 1 -0.03 -0.24 0.15 -0.10 -0.28 0.15 0.45 -0.01 0.19 10 6 0.00 0.03 -0.02 -0.01 -0.02 0.03 -0.03 -0.01 -0.01 11 1 -0.03 0.24 0.15 0.10 -0.28 -0.15 0.45 0.01 0.19 12 1 0.21 -0.35 0.23 -0.20 0.33 -0.21 -0.12 -0.06 0.31 13 1 -0.25 -0.36 -0.04 0.26 0.36 -0.03 0.19 0.14 -0.29 14 1 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 26 1 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 35 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 36 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 82 83 84 A A A Frequencies -- 1546.3409 1547.3752 1645.3327 Red. masses -- 2.2493 2.2633 5.5592 Frc consts -- 3.1689 3.1929 8.8669 IR Inten -- 8.3962 9.9116 0.0273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.01 -0.02 0.01 2 6 0.02 0.02 0.00 -0.02 -0.02 0.00 0.01 -0.02 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 0.01 0.00 -0.02 -0.01 0.00 0.08 0.12 0.01 15 6 -0.08 -0.07 0.02 0.08 0.07 -0.02 -0.11 0.13 0.13 16 6 0.07 -0.02 -0.05 -0.07 0.02 0.05 0.12 -0.03 -0.09 17 6 0.02 0.11 0.03 -0.02 -0.11 -0.03 -0.04 0.12 0.08 18 6 -0.05 -0.05 0.01 0.05 0.05 -0.01 0.13 -0.16 -0.15 19 6 0.09 0.01 -0.06 -0.09 -0.01 0.06 -0.11 0.06 0.10 20 6 0.00 0.08 0.03 0.00 -0.08 -0.03 0.02 -0.13 -0.07 21 1 -0.15 -0.29 -0.03 0.15 0.29 0.04 0.14 0.16 -0.02 22 1 -0.28 -0.13 0.12 0.28 0.13 -0.12 0.12 0.15 -0.01 23 1 -0.06 -0.07 0.01 0.06 0.07 -0.01 -0.17 0.22 0.21 24 1 -0.15 -0.31 -0.04 0.15 0.32 0.04 -0.14 -0.09 0.05 25 1 -0.26 -0.12 0.09 0.26 0.12 -0.09 -0.16 -0.13 0.04 26 1 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.08 0.12 -0.01 27 6 0.08 -0.07 -0.02 0.08 -0.07 -0.02 0.11 0.13 -0.13 28 6 -0.07 -0.02 0.05 -0.07 -0.02 0.05 -0.12 -0.03 0.09 29 6 -0.02 0.11 -0.03 -0.02 0.11 -0.03 0.04 0.12 -0.08 30 6 0.05 -0.05 -0.01 0.05 -0.05 -0.01 -0.13 -0.16 0.15 31 6 -0.09 0.01 0.06 -0.09 0.01 0.06 0.11 0.05 -0.09 32 6 0.00 0.08 -0.03 0.00 0.08 -0.03 -0.02 -0.13 0.07 33 1 0.15 -0.29 0.03 0.15 -0.29 0.04 -0.14 0.16 0.02 34 1 0.28 -0.13 -0.12 0.28 -0.13 -0.12 -0.11 0.14 0.01 35 1 0.06 -0.07 -0.01 0.06 -0.07 -0.01 0.17 0.22 -0.20 36 1 0.15 -0.32 0.04 0.15 -0.32 0.04 0.13 -0.09 -0.05 37 1 0.26 -0.12 -0.10 0.26 -0.12 -0.09 0.16 -0.13 -0.04 85 86 87 A A A Frequencies -- 1645.8790 1666.2935 1666.4374 Red. masses -- 5.5354 5.5767 5.5490 Frc consts -- 8.8348 9.1229 9.0791 IR Inten -- 1.4663 4.8623 0.9156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.02 -0.02 0.00 0.01 -0.02 -0.01 2 6 -0.01 0.02 0.01 0.02 0.02 0.00 -0.01 -0.02 0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 -0.13 -0.01 0.00 -0.01 0.00 -0.03 0.02 -0.01 15 6 0.11 -0.13 -0.13 -0.11 -0.11 0.01 0.11 0.11 -0.02 16 6 -0.12 0.03 0.09 0.17 0.10 -0.06 -0.18 -0.11 0.06 17 6 0.04 -0.12 -0.08 -0.11 -0.16 -0.01 0.11 0.17 0.01 18 6 -0.13 0.15 0.15 0.06 0.07 -0.01 -0.07 -0.07 0.01 19 6 0.12 -0.05 -0.10 -0.15 -0.10 0.05 0.16 0.11 -0.05 20 6 -0.02 0.13 0.07 0.11 0.18 0.01 -0.12 -0.19 -0.01 21 1 -0.14 -0.15 0.02 -0.07 -0.28 -0.08 0.07 0.29 0.09 22 1 -0.12 -0.14 0.01 0.19 0.01 -0.12 -0.20 -0.01 0.12 23 1 0.17 -0.22 -0.20 0.08 0.07 -0.02 -0.08 -0.07 0.02 24 1 0.13 0.08 -0.05 0.04 0.22 0.07 -0.04 -0.23 -0.07 25 1 0.16 0.12 -0.04 -0.24 -0.02 0.13 0.25 0.02 -0.14 26 1 -0.09 0.13 -0.01 0.01 0.02 0.00 0.03 0.02 0.01 27 6 0.11 0.13 -0.13 -0.11 0.11 0.02 -0.11 0.11 0.02 28 6 -0.12 -0.03 0.09 0.18 -0.11 -0.06 0.17 -0.10 -0.06 29 6 0.04 0.12 -0.08 -0.11 0.17 -0.01 -0.11 0.16 -0.01 30 6 -0.13 -0.16 0.15 0.07 -0.07 -0.01 0.07 -0.07 -0.01 31 6 0.12 0.05 -0.10 -0.16 0.11 0.05 -0.15 0.10 0.05 32 6 -0.02 -0.13 0.07 0.12 -0.19 0.01 0.11 -0.18 0.01 33 1 -0.14 0.16 0.02 -0.07 0.29 -0.09 -0.07 0.27 -0.08 34 1 -0.12 0.15 0.01 0.20 -0.01 -0.12 0.19 -0.01 -0.12 35 1 0.17 0.22 -0.21 0.08 -0.07 -0.02 0.08 -0.07 -0.02 36 1 0.14 -0.08 -0.05 0.04 -0.23 0.07 0.04 -0.22 0.07 37 1 0.16 -0.13 -0.04 -0.25 0.02 0.14 -0.24 0.02 0.13 88 89 90 A A A Frequencies -- 2998.7274 3013.6629 3061.9356 Red. masses -- 1.0824 1.0860 1.0344 Frc consts -- 5.7346 5.8113 5.7138 IR Inten -- 4.0760 55.0666 13.1452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.03 0.01 -0.05 0.00 0.00 0.00 2 6 0.03 0.00 -0.05 0.03 -0.01 -0.05 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.25 -0.14 8 1 0.00 0.00 0.00 0.01 0.01 0.00 0.33 0.22 0.14 9 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.11 -0.24 -0.29 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 11 1 0.00 -0.01 0.01 0.01 0.01 -0.01 0.11 0.24 -0.28 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.25 -0.14 13 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.33 -0.22 0.14 14 1 -0.32 0.09 0.62 -0.31 0.09 0.62 0.01 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.32 0.09 -0.62 -0.32 -0.09 0.62 0.01 0.00 -0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3066.6629 3135.7332 3140.8183 Red. masses -- 1.0349 1.1034 1.1036 Frc consts -- 5.7344 6.3921 6.4142 IR Inten -- 10.2053 0.1480 13.7804 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 -0.03 -0.06 0.00 -0.03 0.00 -0.05 -0.04 7 1 0.29 -0.25 0.13 0.32 -0.29 0.15 -0.11 0.08 -0.06 8 1 -0.32 -0.22 -0.14 0.41 0.29 0.17 0.31 0.20 0.12 9 1 -0.12 0.25 0.30 -0.04 0.05 0.06 -0.17 0.34 0.43 10 6 -0.01 0.02 0.03 0.06 0.00 0.03 0.00 0.05 -0.04 11 1 0.12 0.25 -0.30 0.04 0.05 -0.06 -0.17 -0.34 0.43 12 1 -0.29 -0.25 -0.13 -0.32 -0.29 -0.15 -0.10 -0.08 -0.06 13 1 0.33 -0.22 0.14 -0.41 0.29 -0.17 0.31 -0.20 0.12 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3143.0820 3143.4191 3179.6417 Red. masses -- 1.1034 1.1031 1.0848 Frc consts -- 6.4222 6.4222 6.4621 IR Inten -- 42.7961 31.9605 1.3726 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.05 0.03 -0.06 0.02 -0.02 0.00 0.00 0.00 7 1 0.24 -0.21 0.12 0.39 -0.35 0.19 0.00 0.00 0.00 8 1 -0.18 -0.11 -0.06 0.31 0.23 0.13 0.00 0.00 0.00 9 1 0.17 -0.34 -0.42 0.03 -0.09 -0.11 0.00 0.00 0.00 10 6 0.02 0.06 -0.03 -0.06 -0.02 -0.02 0.00 0.00 0.00 11 1 -0.17 -0.34 0.43 0.03 0.07 -0.10 0.00 0.00 0.00 12 1 -0.26 -0.22 -0.13 0.38 0.34 0.18 0.00 0.00 0.00 13 1 0.17 -0.10 0.06 0.32 -0.23 0.13 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.05 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.07 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 -0.05 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 26 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.09 0.27 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.47 -0.24 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.36 -0.07 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 -0.09 0.24 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.04 97 98 99 A A A Frequencies -- 3179.6564 3186.8776 3186.8907 Red. masses -- 1.0849 1.0882 1.0881 Frc consts -- 6.4623 6.5116 6.5113 IR Inten -- 2.9865 1.1668 6.3495 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 6 -0.03 0.01 0.02 0.03 -0.01 -0.02 -0.03 0.01 0.02 18 6 0.03 0.03 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 19 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.01 20 6 -0.03 0.01 0.02 -0.03 0.01 0.02 0.03 -0.01 -0.02 21 1 0.36 -0.09 -0.27 0.38 -0.10 -0.29 -0.32 0.08 0.24 22 1 -0.04 0.48 0.24 -0.02 0.20 0.10 0.02 -0.16 -0.08 23 1 -0.37 -0.36 0.07 0.19 0.18 -0.04 -0.16 -0.15 0.03 24 1 0.33 -0.09 -0.24 -0.37 0.09 0.27 0.31 -0.08 -0.22 25 1 -0.01 0.09 0.04 0.01 -0.10 -0.05 -0.01 0.08 0.04 26 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 29 6 -0.01 0.00 0.00 0.03 0.01 -0.02 0.03 0.01 -0.02 30 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 31 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 32 6 -0.01 0.00 0.00 -0.03 -0.01 0.02 -0.03 -0.01 0.03 33 1 0.07 0.02 -0.05 0.32 0.08 -0.24 0.39 0.10 -0.29 34 1 -0.01 -0.10 0.05 -0.02 -0.17 0.09 -0.02 -0.20 0.10 35 1 -0.07 0.07 0.01 0.16 -0.15 -0.03 0.19 -0.18 -0.04 36 1 0.07 0.02 -0.05 -0.31 -0.08 0.22 -0.37 -0.09 0.27 37 1 0.00 -0.02 0.01 0.01 0.08 -0.04 0.01 0.10 -0.05 100 101 102 A A A Frequencies -- 3196.3273 3196.3735 3207.3575 Red. masses -- 1.0924 1.0922 1.0965 Frc consts -- 6.5753 6.5748 6.6461 IR Inten -- 63.9454 0.8647 12.5911 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 17 6 -0.03 0.01 0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.01 18 6 -0.02 -0.02 0.00 0.02 0.02 0.00 0.03 0.03 -0.01 19 6 0.00 0.03 0.01 0.00 -0.02 -0.01 0.00 0.04 0.02 20 6 -0.03 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.00 0.01 21 1 0.30 -0.08 -0.22 -0.27 0.07 0.20 0.18 -0.04 -0.14 22 1 0.03 -0.30 -0.15 -0.02 0.27 0.14 0.04 -0.40 -0.20 23 1 0.23 0.23 -0.04 -0.21 -0.21 0.04 -0.31 -0.30 0.06 24 1 0.32 -0.08 -0.23 -0.28 0.07 0.21 -0.14 0.04 0.11 25 1 -0.01 0.12 0.06 0.01 -0.11 -0.05 0.01 -0.15 -0.07 26 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 29 6 -0.02 -0.01 0.02 -0.03 -0.01 0.02 0.01 0.01 -0.01 30 6 -0.02 0.02 0.00 -0.02 0.02 0.00 0.03 -0.03 -0.01 31 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 32 6 -0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.01 33 1 0.27 0.07 -0.20 0.30 0.08 -0.23 0.18 0.04 -0.13 34 1 0.02 0.27 -0.14 0.03 0.30 -0.15 0.04 0.39 -0.20 35 1 0.21 -0.21 -0.04 0.23 -0.23 -0.04 -0.30 0.29 0.06 36 1 0.28 0.07 -0.21 0.31 0.08 -0.23 -0.14 -0.04 0.10 37 1 -0.01 -0.11 0.05 -0.01 -0.12 0.06 0.01 0.15 -0.07 103 104 105 A A A Frequencies -- 3207.5310 3220.5498 3220.6003 Red. masses -- 1.0964 1.0930 1.0930 Frc consts -- 6.6463 6.6791 6.6792 IR Inten -- 41.7316 2.4187 11.2799 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.00 -0.06 -0.03 17 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 18 6 -0.03 -0.03 0.01 0.00 0.01 0.00 0.01 0.01 0.00 19 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.17 0.04 0.13 0.01 0.00 -0.01 0.02 0.00 -0.01 22 1 -0.04 0.39 0.20 0.00 -0.04 -0.02 0.01 -0.06 -0.03 23 1 0.30 0.29 -0.06 -0.06 -0.05 0.01 -0.07 -0.07 0.01 24 1 0.14 -0.04 -0.10 -0.15 0.04 0.11 -0.19 0.05 0.14 25 1 -0.01 0.15 0.07 -0.05 0.51 0.24 -0.06 0.67 0.32 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.01 0.01 0.00 -0.06 0.03 0.00 0.04 -0.02 29 6 0.01 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 30 6 0.03 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 31 6 0.00 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 32 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.18 0.04 -0.13 -0.02 0.00 0.01 0.01 0.00 -0.01 34 1 0.04 0.40 -0.21 -0.01 -0.06 0.03 0.00 0.04 -0.02 35 1 -0.31 0.30 0.06 0.07 -0.07 -0.01 -0.05 0.05 0.01 36 1 -0.14 -0.04 0.11 0.19 0.05 -0.14 -0.15 -0.04 0.10 37 1 0.02 0.15 -0.07 0.06 0.67 -0.32 -0.05 -0.51 0.24 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 254.13068 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4359.073184 5047.317963 8438.857726 X 0.999927 0.000027 -0.012087 Y -0.000027 1.000000 0.000000 Z 0.012087 0.000000 0.999927 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01987 0.01716 0.01026 Rotational constants (GHZ): 0.41402 0.35756 0.21386 Zero-point vibrational energy 815919.2 (Joules/Mol) 195.00938 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.69 58.09 60.68 75.58 105.29 (Kelvin) 143.37 248.31 287.15 304.41 339.42 351.44 382.64 421.93 468.41 518.11 586.56 602.26 603.68 605.34 722.04 730.92 787.40 835.29 904.05 911.67 920.11 949.47 960.06 1029.48 1029.63 1097.79 1118.65 1183.95 1243.67 1245.86 1259.26 1274.54 1311.86 1336.67 1340.79 1347.45 1399.61 1400.01 1408.31 1434.08 1435.03 1460.75 1465.52 1465.80 1509.13 1509.20 1525.71 1528.90 1569.58 1600.25 1619.21 1715.94 1715.97 1735.42 1740.78 1740.80 1776.32 1781.18 1805.56 1821.75 1848.68 1923.56 1924.11 1958.43 1964.69 1966.02 2026.93 2027.13 2053.85 2071.38 2160.44 2161.84 2163.07 2170.93 2194.29 2195.99 2224.84 2226.33 2367.26 2368.05 2397.42 2397.63 4314.49 4335.98 4405.44 4412.24 4511.61 4518.93 4522.19 4522.67 4574.79 4574.81 4585.20 4585.22 4598.80 4598.86 4614.67 4614.92 4633.65 4633.72 Zero-point correction= 0.310767 (Hartree/Particle) Thermal correction to Energy= 0.327190 Thermal correction to Enthalpy= 0.328134 Thermal correction to Gibbs Free Energy= 0.265329 Sum of electronic and zero-point Energies= -808.788513 Sum of electronic and thermal Energies= -808.772091 Sum of electronic and thermal Enthalpies= -808.771147 Sum of electronic and thermal Free Energies= -808.833951 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.315 65.013 132.184 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.498 Rotational 0.889 2.981 33.584 Vibrational 203.537 59.051 56.102 Vibration 1 0.594 1.983 5.716 Vibration 2 0.594 1.981 5.241 Vibration 3 0.595 1.980 5.154 Vibration 4 0.596 1.977 4.720 Vibration 5 0.599 1.967 4.066 Vibration 6 0.604 1.949 3.461 Vibration 7 0.626 1.876 2.407 Vibration 8 0.638 1.840 2.137 Vibration 9 0.643 1.823 2.030 Vibration 10 0.655 1.786 1.834 Vibration 11 0.660 1.772 1.772 Vibration 12 0.672 1.736 1.622 Vibration 13 0.688 1.686 1.455 Vibration 14 0.710 1.624 1.282 Vibration 15 0.735 1.554 1.122 Vibration 16 0.772 1.454 0.935 Vibration 17 0.781 1.430 0.897 Vibration 18 0.782 1.428 0.893 Vibration 19 0.783 1.425 0.889 Vibration 20 0.857 1.246 0.654 Vibration 21 0.863 1.232 0.638 Vibration 22 0.902 1.146 0.550 Vibration 23 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.906379-122 -122.042690 -281.013679 Total V=0 0.794337D+21 20.900005 48.124040 Vib (Bot) 0.116695-136 -136.932947 -315.299762 Vib (Bot) 1 0.651871D+01 0.814162 1.874677 Vib (Bot) 2 0.512474D+01 0.709672 1.634079 Vib (Bot) 3 0.490525D+01 0.690661 1.590305 Vib (Bot) 4 0.393448D+01 0.594888 1.369780 Vib (Bot) 5 0.281696D+01 0.449781 1.035659 Vib (Bot) 6 0.205972D+01 0.313808 0.722570 Vib (Bot) 7 0.116671D+01 0.066961 0.154184 Vib (Bot) 8 0.999251D+00 -0.000325 -0.000749 Vib (Bot) 9 0.938159D+00 -0.027724 -0.063836 Vib (Bot) 10 0.832718D+00 -0.079502 -0.183060 Vib (Bot) 11 0.801179D+00 -0.096271 -0.221671 Vib (Bot) 12 0.728173D+00 -0.137766 -0.317217 Vib (Bot) 13 0.650943D+00 -0.186457 -0.429333 Vib (Bot) 14 0.575485D+00 -0.239966 -0.552543 Vib (Bot) 15 0.508959D+00 -0.293317 -0.675387 Vib (Bot) 16 0.434724D+00 -0.361786 -0.833044 Vib (Bot) 17 0.419930D+00 -0.376823 -0.867667 Vib (Bot) 18 0.418626D+00 -0.378174 -0.870778 Vib (Bot) 19 0.417110D+00 -0.379749 -0.874404 Vib (Bot) 20 0.326964D+00 -0.485500 -1.117905 Vib (Bot) 21 0.321209D+00 -0.493212 -1.135664 Vib (Bot) 22 0.287507D+00 -0.541352 -1.246510 Vib (Bot) 23 0.262328D+00 -0.581156 -1.338161 Vib (V=0) 0.102270D+07 6.009748 13.837957 Vib (V=0) 1 0.703786D+01 0.847441 1.951304 Vib (V=0) 2 0.564907D+01 0.751977 1.731491 Vib (V=0) 3 0.543066D+01 0.734853 1.692061 Vib (V=0) 4 0.446613D+01 0.649931 1.496522 Vib (V=0) 5 0.336099D+01 0.526467 1.212236 Vib (V=0) 6 0.261954D+01 0.418225 0.962998 Vib (V=0) 7 0.176933D+01 0.247809 0.570601 Vib (V=0) 8 0.161736D+01 0.208808 0.480798 Vib (V=0) 9 0.156308D+01 0.193982 0.446659 Vib (V=0) 10 0.147130D+01 0.167701 0.386145 Vib (V=0) 11 0.144440D+01 0.159687 0.367693 Vib (V=0) 12 0.138331D+01 0.140919 0.324479 Vib (V=0) 13 0.132081D+01 0.120840 0.278244 Vib (V=0) 14 0.126235D+01 0.101181 0.232978 Vib (V=0) 15 0.121347D+01 0.084029 0.193484 Vib (V=0) 16 0.116256D+01 0.065415 0.150624 Vib (V=0) 17 0.115295D+01 0.061810 0.142322 Vib (V=0) 18 0.115211D+01 0.061494 0.141595 Vib (V=0) 19 0.115114D+01 0.061128 0.140751 Vib (V=0) 20 0.109742D+01 0.040371 0.092958 Vib (V=0) 21 0.109429D+01 0.039131 0.090102 Vib (V=0) 22 0.107677D+01 0.032122 0.073963 Vib (V=0) 23 0.106464D+01 0.027202 0.062635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.159236D+09 8.202041 18.885897 Rotational 0.487771D+07 6.688216 15.400186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002597 0.000000227 0.000011297 2 6 -0.000008535 0.000004145 -0.000011793 3 8 0.000008121 0.000006980 -0.000015735 4 6 0.000002571 -0.000010226 0.000030663 5 8 -0.000007845 0.000005413 -0.000012884 6 6 -0.000000516 -0.000000578 -0.000002660 7 1 0.000000209 0.000000129 0.000000271 8 1 0.000000155 0.000000237 0.000000401 9 1 0.000000204 0.000000356 0.000000364 10 6 0.000000322 0.000000727 -0.000004245 11 1 0.000000084 -0.000000212 0.000000228 12 1 -0.000000073 -0.000000126 0.000000444 13 1 0.000000429 -0.000000416 -0.000000013 14 1 0.000000891 -0.000001011 0.000003293 15 6 -0.000005750 -0.000003314 0.000005591 16 6 -0.000004918 -0.000011471 0.000011655 17 6 0.000018490 0.000006669 -0.000014140 18 6 -0.000020732 0.000017798 0.000001264 19 6 -0.000000617 -0.000026376 0.000010829 20 6 0.000015898 0.000013059 -0.000012244 21 1 -0.000002049 -0.000001422 0.000001091 22 1 0.000000044 0.000002662 -0.000001976 23 1 0.000003609 -0.000002289 0.000000223 24 1 -0.000001450 -0.000000863 0.000002078 25 1 -0.000000951 0.000000280 -0.000003500 26 1 0.000000083 -0.000000568 -0.000000532 27 6 -0.000000841 0.000000729 -0.000001595 28 6 0.000009512 -0.000007507 0.000007004 29 6 -0.000015460 -0.000003161 -0.000005209 30 6 0.000007754 0.000015707 -0.000002257 31 6 0.000008025 -0.000012080 0.000007597 32 6 -0.000009165 0.000005984 -0.000005318 33 1 0.000000212 -0.000000055 0.000001169 34 1 -0.000000181 0.000000415 -0.000002431 35 1 -0.000001240 -0.000002106 0.000001370 36 1 0.000001959 0.000000535 0.000002224 37 1 -0.000000847 0.000001728 -0.000002523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030663 RMS 0.000007628 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017070 RMS 0.000003049 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 --- 0.00145 0.00216 0.00269 0.00316 0.00396 Eigenvalues --- 0.00589 0.01621 0.01674 0.01739 0.01740 Eigenvalues --- 0.01749 0.01761 0.02103 0.02122 0.02387 Eigenvalues --- 0.02403 0.02493 0.02500 0.02693 0.02702 Eigenvalues --- 0.02783 0.02784 0.02836 0.02838 0.03992 Eigenvalues --- 0.04368 0.04452 0.04580 0.04709 0.04764 Eigenvalues --- 0.04973 0.05366 0.05645 0.07585 0.07743 Eigenvalues --- 0.08822 0.08891 0.10807 0.11030 0.11032 Eigenvalues --- 0.11517 0.11531 0.11956 0.12010 0.12248 Eigenvalues --- 0.12510 0.12533 0.12707 0.12963 0.12965 Eigenvalues --- 0.13035 0.13804 0.14819 0.14888 0.15118 Eigenvalues --- 0.16365 0.19051 0.19125 0.19230 0.19280 Eigenvalues --- 0.19491 0.19535 0.19585 0.19694 0.20646 Eigenvalues --- 0.20889 0.22775 0.24622 0.27178 0.27465 Eigenvalues --- 0.29003 0.29257 0.30031 0.30417 0.31532 Eigenvalues --- 0.32436 0.33495 0.33502 0.34168 0.34208 Eigenvalues --- 0.34366 0.34433 0.34939 0.35044 0.35776 Eigenvalues --- 0.35781 0.35930 0.35967 0.36042 0.36054 Eigenvalues --- 0.36201 0.36203 0.36668 0.36842 0.37432 Eigenvalues --- 0.41985 0.41999 0.42239 0.42283 0.47259 Eigenvalues --- 0.47261 0.47418 0.47439 0.51366 0.51375 Angle between quadratic step and forces= 63.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93603 -0.00001 0.00000 -0.00005 -0.00005 2.93598 R2 2.69313 0.00000 0.00000 0.00001 0.00001 2.69313 R3 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 R4 2.85184 0.00000 0.00000 0.00000 0.00000 2.85185 R5 2.69310 0.00000 0.00000 0.00003 0.00003 2.69313 R6 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 R7 2.85183 0.00000 0.00000 0.00001 0.00001 2.85185 R8 2.70921 -0.00002 0.00000 -0.00009 -0.00009 2.70913 R9 2.70906 0.00001 0.00000 0.00007 0.00007 2.70913 R10 2.88464 0.00000 0.00000 0.00000 0.00000 2.88464 R11 2.88462 0.00000 0.00000 0.00001 0.00001 2.88463 R12 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R13 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R14 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R15 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R16 2.06826 0.00000 0.00000 0.00000 0.00000 2.06825 R17 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R18 2.64637 0.00000 0.00000 0.00002 0.00002 2.64638 R19 2.64583 -0.00001 0.00000 -0.00003 -0.00003 2.64580 R20 2.63581 -0.00001 0.00000 -0.00005 -0.00005 2.63577 R21 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R22 2.63930 0.00001 0.00000 0.00005 0.00005 2.63935 R23 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R24 2.63757 -0.00002 0.00000 -0.00005 -0.00005 2.63751 R25 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R26 2.63727 0.00001 0.00000 0.00005 0.00005 2.63732 R27 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R28 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 R29 2.64640 0.00000 0.00000 -0.00002 -0.00002 2.64639 R30 2.64579 0.00000 0.00000 0.00001 0.00001 2.64580 R31 2.63574 0.00001 0.00000 0.00003 0.00003 2.63577 R32 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R33 2.63938 -0.00001 0.00000 -0.00003 -0.00003 2.63935 R34 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R35 2.63749 0.00001 0.00000 0.00003 0.00003 2.63751 R36 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R37 2.63735 -0.00001 0.00000 -0.00003 -0.00003 2.63732 R38 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R39 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A1 1.77458 0.00000 0.00000 0.00001 0.00001 1.77458 A2 1.88931 0.00000 0.00000 0.00000 0.00000 1.88931 A3 2.01393 0.00000 0.00000 0.00001 0.00001 2.01394 A4 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A5 1.93772 0.00000 0.00000 -0.00001 -0.00001 1.93771 A6 1.91621 0.00000 0.00000 -0.00001 -0.00001 1.91621 A7 1.77459 0.00000 0.00000 -0.00001 -0.00001 1.77458 A8 1.88927 0.00000 0.00000 0.00004 0.00004 1.88931 A9 2.01391 0.00000 0.00000 0.00003 0.00003 2.01394 A10 1.92729 0.00000 0.00000 -0.00002 -0.00002 1.92727 A11 1.93772 0.00000 0.00000 -0.00002 -0.00002 1.93771 A12 1.91623 0.00000 0.00000 -0.00002 -0.00002 1.91621 A13 1.89572 0.00000 0.00000 0.00003 0.00003 1.89575 A14 1.85621 0.00000 0.00000 0.00000 0.00000 1.85621 A15 1.92862 0.00000 0.00000 0.00003 0.00003 1.92865 A16 1.88722 0.00000 0.00000 0.00004 0.00004 1.88726 A17 1.88729 0.00000 0.00000 -0.00003 -0.00003 1.88726 A18 1.92868 0.00000 0.00000 -0.00003 -0.00003 1.92865 A19 1.97251 0.00000 0.00000 -0.00001 -0.00001 1.97250 A20 1.89580 0.00000 0.00000 -0.00005 -0.00005 1.89575 A21 1.92565 0.00000 0.00000 0.00000 0.00000 1.92565 A22 1.92464 0.00000 0.00000 0.00000 0.00000 1.92464 A23 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A24 1.89917 0.00000 0.00000 0.00000 0.00000 1.89916 A25 1.89754 0.00000 0.00000 0.00000 0.00000 1.89753 A26 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A27 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A28 1.92565 0.00000 0.00000 0.00000 0.00000 1.92565 A29 1.92464 0.00000 0.00000 0.00000 0.00000 1.92464 A30 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A31 1.89528 0.00000 0.00000 -0.00001 -0.00001 1.89527 A32 1.89917 0.00000 0.00000 0.00000 0.00000 1.89916 A33 2.11334 0.00000 0.00000 0.00002 0.00002 2.11336 A34 2.09120 -0.00001 0.00000 -0.00002 -0.00002 2.09118 A35 2.07801 0.00000 0.00000 0.00001 0.00001 2.07802 A36 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A37 2.07904 0.00000 0.00000 -0.00002 -0.00002 2.07902 A38 2.10298 0.00000 0.00000 0.00002 0.00002 2.10300 A39 2.09920 0.00000 0.00000 0.00000 0.00000 2.09921 A40 2.08903 0.00000 0.00000 0.00003 0.00003 2.08906 A41 2.09495 0.00000 0.00000 -0.00003 -0.00003 2.09491 A42 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A43 2.09758 0.00000 0.00000 -0.00005 -0.00005 2.09754 A44 2.09735 0.00000 0.00000 0.00005 0.00005 2.09739 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.09746 0.00000 0.00000 0.00004 0.00004 2.09750 A47 2.09010 0.00000 0.00000 -0.00004 -0.00004 2.09006 A48 2.10438 0.00000 0.00000 0.00000 0.00000 2.10437 A49 2.08660 0.00000 0.00000 0.00003 0.00003 2.08663 A50 2.09221 0.00000 0.00000 -0.00003 -0.00003 2.09218 A51 2.11337 0.00000 0.00000 -0.00001 -0.00001 2.11336 A52 2.09117 0.00000 0.00000 0.00001 0.00001 2.09118 A53 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A54 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A55 2.07900 0.00000 0.00000 0.00003 0.00003 2.07902 A56 2.10303 0.00000 0.00000 -0.00003 -0.00003 2.10300 A57 2.09920 0.00000 0.00000 0.00000 0.00000 2.09921 A58 2.08909 0.00000 0.00000 -0.00003 -0.00003 2.08906 A59 2.09489 0.00000 0.00000 0.00003 0.00003 2.09491 A60 2.08824 0.00000 0.00000 -0.00001 -0.00001 2.08823 A61 2.09751 0.00000 0.00000 0.00003 0.00003 2.09754 A62 2.09742 0.00000 0.00000 -0.00003 -0.00003 2.09739 A63 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A64 2.09752 0.00000 0.00000 -0.00002 -0.00002 2.09750 A65 2.09005 0.00000 0.00000 0.00001 0.00001 2.09006 A66 2.10437 0.00000 0.00000 0.00001 0.00001 2.10437 A67 2.08664 0.00000 0.00000 -0.00001 -0.00001 2.08663 A68 2.09217 0.00000 0.00000 0.00001 0.00001 2.09218 D1 -0.62161 0.00000 0.00000 -0.00004 -0.00004 -0.62165 D2 1.40855 0.00000 0.00000 -0.00005 -0.00005 1.40850 D3 -2.72014 0.00000 0.00000 -0.00002 -0.00002 -2.72017 D4 1.40853 0.00000 0.00000 -0.00003 -0.00003 1.40850 D5 -2.84450 0.00000 0.00000 -0.00004 -0.00004 -2.84454 D6 -0.69000 0.00000 0.00000 -0.00002 -0.00002 -0.69002 D7 -2.72013 0.00000 0.00000 -0.00003 -0.00003 -2.72016 D8 -0.68997 0.00000 0.00000 -0.00004 -0.00004 -0.69002 D9 1.46452 0.00000 0.00000 -0.00002 -0.00002 1.46450 D10 0.51489 0.00000 0.00000 0.00013 0.00013 0.51502 D11 -1.48734 0.00000 0.00000 0.00012 0.00012 -1.48722 D12 2.66623 0.00000 0.00000 0.00014 0.00014 2.66637 D13 1.45960 0.00000 0.00000 -0.00005 -0.00005 1.45955 D14 -1.64366 0.00000 0.00000 -0.00006 -0.00006 -1.64372 D15 -0.54728 0.00000 0.00000 -0.00006 -0.00006 -0.54734 D16 2.63265 0.00000 0.00000 -0.00007 -0.00007 2.63259 D17 -2.68332 0.00000 0.00000 -0.00005 -0.00005 -2.68337 D18 0.49661 0.00000 0.00000 -0.00005 -0.00005 0.49655 D19 0.51511 0.00000 0.00000 -0.00006 -0.00006 0.51505 D20 -1.48709 0.00000 0.00000 -0.00010 -0.00010 -1.48719 D21 2.66644 0.00000 0.00000 -0.00004 -0.00004 2.66640 D22 1.45960 0.00000 0.00000 0.00000 0.00000 1.45960 D23 -1.64364 0.00000 0.00000 -0.00001 -0.00001 -1.64365 D24 -0.54729 0.00000 0.00000 0.00001 0.00001 -0.54728 D25 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 D26 -2.68338 0.00000 0.00000 0.00006 0.00006 -2.68332 D27 0.49657 0.00000 0.00000 0.00005 0.00005 0.49661 D28 -0.21578 0.00000 0.00000 0.00015 0.00015 -0.21564 D29 1.82852 0.00000 0.00000 0.00012 0.00012 1.82864 D30 -2.28747 0.00000 0.00000 0.00016 0.00016 -2.28731 D31 -0.21542 0.00000 0.00000 -0.00016 -0.00016 -0.21559 D32 -2.28708 0.00000 0.00000 -0.00018 -0.00018 -2.28726 D33 1.82882 0.00000 0.00000 -0.00013 -0.00013 1.82869 D34 1.13146 0.00000 0.00000 0.00001 0.00001 1.13147 D35 -3.05327 0.00000 0.00000 0.00001 0.00001 -3.05326 D36 -0.96263 0.00000 0.00000 0.00002 0.00002 -0.96261 D37 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12669 D38 -1.02824 0.00000 0.00000 0.00000 0.00000 -1.02824 D39 1.06240 0.00000 0.00000 0.00001 0.00001 1.06241 D40 -0.98594 0.00000 0.00000 -0.00006 -0.00006 -0.98600 D41 1.11252 0.00000 0.00000 -0.00006 -0.00006 1.11246 D42 -3.08003 0.00000 0.00000 -0.00006 -0.00006 -3.08008 D43 1.06243 0.00000 0.00000 -0.00004 -0.00004 1.06239 D44 -3.12667 0.00000 0.00000 -0.00003 -0.00003 -3.12671 D45 -1.02822 0.00000 0.00000 -0.00003 -0.00003 -1.02825 D46 -0.96258 0.00000 0.00000 -0.00005 -0.00005 -0.96263 D47 1.13150 0.00000 0.00000 -0.00004 -0.00004 1.13146 D48 -3.05323 0.00000 0.00000 -0.00004 -0.00004 -3.05327 D49 -3.08011 0.00000 0.00000 0.00002 0.00002 -3.08009 D50 -0.98603 0.00000 0.00000 0.00003 0.00003 -0.98601 D51 1.11242 0.00000 0.00000 0.00003 0.00003 1.11245 D52 -3.10054 0.00000 0.00000 -0.00003 -0.00003 -3.10057 D53 0.06496 0.00000 0.00000 -0.00008 -0.00008 0.06488 D54 0.00298 0.00000 0.00000 -0.00002 -0.00002 0.00297 D55 -3.11470 0.00000 0.00000 -0.00006 -0.00006 -3.11477 D56 3.09484 0.00000 0.00000 0.00002 0.00002 3.09486 D57 -0.04554 0.00000 0.00000 0.00003 0.00003 -0.04551 D58 -0.00918 0.00000 0.00000 0.00000 0.00000 -0.00917 D59 3.13363 0.00000 0.00000 0.00002 0.00002 3.13364 D60 0.00432 0.00000 0.00000 0.00001 0.00001 0.00433 D61 -3.13267 0.00000 0.00000 0.00003 0.00003 -3.13264 D62 3.12167 0.00000 0.00000 0.00006 0.00006 3.12173 D63 -0.01531 0.00000 0.00000 0.00008 0.00008 -0.01523 D64 -0.00548 0.00000 0.00000 0.00001 0.00001 -0.00546 D65 -3.13971 0.00000 0.00000 0.00003 0.00003 -3.13968 D66 3.13150 0.00000 0.00000 -0.00001 -0.00001 3.13149 D67 -0.00274 0.00000 0.00000 0.00001 0.00001 -0.00274 D68 -0.00069 0.00000 0.00000 -0.00002 -0.00002 -0.00071 D69 -3.13357 0.00000 0.00000 -0.00002 -0.00002 -3.13360 D70 3.13355 0.00000 0.00000 -0.00004 -0.00004 3.13351 D71 0.00066 0.00000 0.00000 -0.00004 -0.00004 0.00062 D72 0.00808 0.00000 0.00000 0.00002 0.00002 0.00810 D73 -3.13473 0.00000 0.00000 0.00000 0.00000 -3.13473 D74 3.14100 0.00000 0.00000 0.00002 0.00002 3.14102 D75 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D76 -3.10058 0.00000 0.00000 0.00000 0.00000 -3.10058 D77 0.06484 0.00000 0.00000 0.00003 0.00003 0.06488 D78 0.00296 0.00000 0.00000 0.00001 0.00001 0.00297 D79 -3.11480 0.00000 0.00000 0.00004 0.00004 -3.11476 D80 3.09486 0.00000 0.00000 0.00001 0.00001 3.09487 D81 -0.04553 0.00000 0.00000 0.00003 0.00003 -0.04550 D82 -0.00918 0.00000 0.00000 0.00001 0.00001 -0.00917 D83 3.13362 0.00000 0.00000 0.00002 0.00002 3.13364 D84 0.00434 0.00000 0.00000 -0.00002 -0.00002 0.00432 D85 -3.13260 0.00000 0.00000 -0.00004 -0.00004 -3.13264 D86 3.12177 0.00000 0.00000 -0.00004 -0.00004 3.12173 D87 -0.01517 0.00000 0.00000 -0.00007 -0.00007 -0.01524 D88 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00546 D89 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13968 D90 3.13146 0.00000 0.00000 0.00003 0.00003 3.13148 D91 -0.00275 0.00000 0.00000 0.00001 0.00001 -0.00274 D92 -0.00073 0.00000 0.00000 0.00001 0.00001 -0.00071 D93 -3.13364 0.00000 0.00000 0.00005 0.00005 -3.13360 D94 3.13348 0.00000 0.00000 0.00003 0.00003 3.13351 D95 0.00056 0.00000 0.00000 0.00006 0.00006 0.00062 D96 0.00811 0.00000 0.00000 -0.00002 -0.00002 0.00809 D97 -3.13469 0.00000 0.00000 -0.00003 -0.00003 -3.13472 D98 3.14107 0.00000 0.00000 -0.00005 -0.00005 3.14101 D99 -0.00174 0.00000 0.00000 -0.00007 -0.00007 -0.00180 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-5.972807D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4251 -DE/DX = 0.0 ! ! R3 R(1,26) 1.1009 -DE/DX = 0.0 ! ! R4 R(1,27) 1.5091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4251 -DE/DX = 0.0 ! ! R6 R(2,14) 1.101 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5091 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4337 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4336 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5265 -DE/DX = 0.0 ! ! R11 R(4,10) 1.5265 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0947 -DE/DX = 0.0 ! ! R14 R(6,9) 1.094 -DE/DX = 0.0 ! ! R15 R(10,11) 1.094 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4004 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4001 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3948 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0851 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3967 -DE/DX = 0.0 ! ! R23 R(17,24) 1.087 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3957 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0868 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3956 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0868 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0873 -DE/DX = 0.0 ! ! R29 R(27,28) 1.4004 -DE/DX = 0.0 ! ! R30 R(27,32) 1.4001 -DE/DX = 0.0 ! ! R31 R(28,29) 1.3948 -DE/DX = 0.0 ! ! R32 R(28,37) 1.0851 -DE/DX = 0.0 ! ! R33 R(29,30) 1.3967 -DE/DX = 0.0 ! ! R34 R(29,36) 1.087 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3957 -DE/DX = 0.0 ! ! R36 R(30,35) 1.0868 -DE/DX = 0.0 ! ! R37 R(31,32) 1.3956 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0868 -DE/DX = 0.0 ! ! R39 R(32,33) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,5) 101.6758 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.2497 -DE/DX = 0.0 ! ! A3 A(2,1,27) 115.3896 -DE/DX = 0.0 ! ! A4 A(5,1,26) 110.4245 -DE/DX = 0.0 ! ! A5 A(5,1,27) 111.0231 -DE/DX = 0.0 ! ! A6 A(26,1,27) 109.7909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.6767 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.2474 -DE/DX = 0.0 ! ! A9 A(1,2,15) 115.3887 -DE/DX = 0.0 ! ! A10 A(3,2,14) 110.4258 -DE/DX = 0.0 ! ! A11 A(3,2,15) 111.0234 -DE/DX = 0.0 ! ! A12 A(14,2,15) 109.7917 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.6166 -DE/DX = 0.0 ! ! A14 A(3,4,5) 106.3533 -DE/DX = 0.0 ! ! A15 A(3,4,6) 110.5019 -DE/DX = 0.0 ! ! A16 A(3,4,10) 108.1295 -DE/DX = 0.0 ! ! A17 A(5,4,6) 108.1337 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.505 -DE/DX = 0.0 ! ! A19 A(6,4,10) 113.0163 -DE/DX = 0.0 ! ! A20 A(1,5,4) 108.6216 -DE/DX = 0.0 ! ! A21 A(4,6,7) 110.3316 -DE/DX = 0.0 ! ! A22 A(4,6,8) 110.2736 -DE/DX = 0.0 ! ! A23 A(4,6,9) 110.0646 -DE/DX = 0.0 ! ! A24 A(7,6,8) 108.8142 -DE/DX = 0.0 ! ! A25 A(7,6,9) 108.7208 -DE/DX = 0.0 ! ! A26 A(8,6,9) 108.5909 -DE/DX = 0.0 ! ! A27 A(4,10,11) 110.0644 -DE/DX = 0.0 ! ! A28 A(4,10,12) 110.3314 -DE/DX = 0.0 ! ! A29 A(4,10,13) 110.2737 -DE/DX = 0.0 ! ! A30 A(11,10,12) 108.7205 -DE/DX = 0.0 ! ! A31 A(11,10,13) 108.5916 -DE/DX = 0.0 ! ! A32 A(12,10,13) 108.8142 -DE/DX = 0.0 ! ! A33 A(2,15,16) 121.0857 -DE/DX = 0.0 ! ! A34 A(2,15,20) 119.817 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.0615 -DE/DX = 0.0 ! ! A36 A(15,16,17) 120.3734 -DE/DX = 0.0 ! ! A37 A(15,16,25) 119.1203 -DE/DX = 0.0 ! ! A38 A(17,16,25) 120.492 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.2754 -DE/DX = 0.0 ! ! A40 A(16,17,24) 119.6924 -DE/DX = 0.0 ! ! A41 A(18,17,24) 120.0317 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.6469 -DE/DX = 0.0 ! ! A43 A(17,18,23) 120.1827 -DE/DX = 0.0 ! ! A44 A(19,18,23) 120.169 -DE/DX = 0.0 ! ! A45 A(18,19,20) 120.0684 -DE/DX = 0.0 ! ! A46 A(18,19,22) 120.1758 -DE/DX = 0.0 ! ! A47 A(20,19,22) 119.754 -DE/DX = 0.0 ! ! A48 A(15,20,19) 120.572 -DE/DX = 0.0 ! ! A49 A(15,20,21) 119.5533 -DE/DX = 0.0 ! ! A50 A(19,20,21) 119.8746 -DE/DX = 0.0 ! ! A51 A(1,27,28) 121.087 -DE/DX = 0.0 ! ! A52 A(1,27,32) 119.8152 -DE/DX = 0.0 ! ! A53 A(28,27,32) 119.062 -DE/DX = 0.0 ! ! A54 A(27,28,29) 120.3734 -DE/DX = 0.0 ! ! A55 A(27,28,37) 119.1177 -DE/DX = 0.0 ! ! A56 A(29,28,37) 120.4947 -DE/DX = 0.0 ! ! A57 A(28,29,30) 120.2754 -DE/DX = 0.0 ! ! A58 A(28,29,36) 119.6958 -DE/DX = 0.0 ! ! A59 A(30,29,36) 120.0282 -DE/DX = 0.0 ! ! A60 A(29,30,31) 119.6472 -DE/DX = 0.0 ! ! A61 A(29,30,35) 120.1783 -DE/DX = 0.0 ! ! A62 A(31,30,35) 120.1732 -DE/DX = 0.0 ! ! A63 A(30,31,32) 120.068 -DE/DX = 0.0 ! ! A64 A(30,31,34) 120.1791 -DE/DX = 0.0 ! ! A65 A(32,31,34) 119.751 -DE/DX = 0.0 ! ! A66 A(27,32,31) 120.5715 -DE/DX = 0.0 ! ! A67 A(27,32,33) 119.5558 -DE/DX = 0.0 ! ! A68 A(31,32,33) 119.8727 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -35.6158 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) 80.7037 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) -155.8526 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 80.7027 -DE/DX = 0.0 ! ! D5 D(26,1,2,14) -162.9778 -DE/DX = 0.0 ! ! D6 D(26,1,2,15) -39.5341 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -155.8521 -DE/DX = 0.0 ! ! D8 D(27,1,2,14) -39.5326 -DE/DX = 0.0 ! ! D9 D(27,1,2,15) 83.9111 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 29.5012 -DE/DX = 0.0 ! ! D11 D(26,1,5,4) -85.2185 -DE/DX = 0.0 ! ! D12 D(27,1,5,4) 152.7636 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) 83.629 -DE/DX = 0.0 ! ! D14 D(2,1,27,32) -94.1745 -DE/DX = 0.0 ! ! D15 D(5,1,27,28) -31.3566 -DE/DX = 0.0 ! ! D16 D(5,1,27,32) 150.8398 -DE/DX = 0.0 ! ! D17 D(26,1,27,28) -153.7428 -DE/DX = 0.0 ! ! D18 D(26,1,27,32) 28.4536 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 29.5138 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) -85.2043 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) 152.7758 -DE/DX = 0.0 ! ! D22 D(1,2,15,16) 83.6289 -DE/DX = 0.0 ! ! D23 D(1,2,15,20) -94.1738 -DE/DX = 0.0 ! ! D24 D(3,2,15,16) -31.3575 -DE/DX = 0.0 ! ! D25 D(3,2,15,20) 150.8398 -DE/DX = 0.0 ! ! D26 D(14,2,15,16) -153.7461 -DE/DX = 0.0 ! ! D27 D(14,2,15,20) 28.4512 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -12.3635 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) 104.7666 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -131.0621 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) -12.3429 -DE/DX = 0.0 ! ! D32 D(6,4,5,1) -131.0401 -DE/DX = 0.0 ! ! D33 D(10,4,5,1) 104.7838 -DE/DX = 0.0 ! ! D34 D(3,4,6,7) 64.828 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) -174.9393 -DE/DX = 0.0 ! ! D36 D(3,4,6,9) -55.1546 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) -179.1466 -DE/DX = 0.0 ! ! D38 D(5,4,6,8) -58.9139 -DE/DX = 0.0 ! ! D39 D(5,4,6,9) 60.8708 -DE/DX = 0.0 ! ! D40 D(10,4,6,7) -56.49 -DE/DX = 0.0 ! ! D41 D(10,4,6,8) 63.7427 -DE/DX = 0.0 ! ! D42 D(10,4,6,9) -176.4726 -DE/DX = 0.0 ! ! D43 D(3,4,10,11) 60.8728 -DE/DX = 0.0 ! ! D44 D(3,4,10,12) -179.1452 -DE/DX = 0.0 ! ! D45 D(3,4,10,13) -58.9126 -DE/DX = 0.0 ! ! D46 D(5,4,10,11) -55.1518 -DE/DX = 0.0 ! ! D47 D(5,4,10,12) 64.8301 -DE/DX = 0.0 ! ! D48 D(5,4,10,13) -174.9372 -DE/DX = 0.0 ! ! D49 D(6,4,10,11) -176.4775 -DE/DX = 0.0 ! ! D50 D(6,4,10,12) -56.4956 -DE/DX = 0.0 ! ! D51 D(6,4,10,13) 63.7371 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) -177.648 -DE/DX = 0.0 ! ! D53 D(2,15,16,25) 3.7218 -DE/DX = 0.0 ! ! D54 D(20,15,16,17) 0.171 -DE/DX = 0.0 ! ! D55 D(20,15,16,25) -178.4592 -DE/DX = 0.0 ! ! D56 D(2,15,20,19) 177.3214 -DE/DX = 0.0 ! ! D57 D(2,15,20,21) -2.6091 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) -0.5258 -DE/DX = 0.0 ! ! D59 D(16,15,20,21) 179.5436 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) 0.2474 -DE/DX = 0.0 ! ! D61 D(15,16,17,24) -179.4887 -DE/DX = 0.0 ! ! D62 D(25,16,17,18) 178.8587 -DE/DX = 0.0 ! ! D63 D(25,16,17,24) -0.8774 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) -0.3137 -DE/DX = 0.0 ! ! D65 D(16,17,18,23) -179.8922 -DE/DX = 0.0 ! ! D66 D(24,17,18,19) 179.4215 -DE/DX = 0.0 ! ! D67 D(24,17,18,23) -0.157 -DE/DX = 0.0 ! ! D68 D(17,18,19,20) -0.0396 -DE/DX = 0.0 ! ! D69 D(17,18,19,22) -179.5405 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 179.539 -DE/DX = 0.0 ! ! D71 D(23,18,19,22) 0.0381 -DE/DX = 0.0 ! ! D72 D(18,19,20,15) 0.4629 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -179.6068 -DE/DX = 0.0 ! ! D74 D(22,19,20,15) 179.9659 -DE/DX = 0.0 ! ! D75 D(22,19,20,21) -0.1037 -DE/DX = 0.0 ! ! D76 D(1,27,28,29) -177.6503 -DE/DX = 0.0 ! ! D77 D(1,27,28,37) 3.7151 -DE/DX = 0.0 ! ! D78 D(32,27,28,29) 0.1695 -DE/DX = 0.0 ! ! D79 D(32,27,28,37) -178.4651 -DE/DX = 0.0 ! ! D80 D(1,27,32,31) 177.3222 -DE/DX = 0.0 ! ! D81 D(1,27,32,33) -2.6087 -DE/DX = 0.0 ! ! D82 D(28,27,32,31) -0.5259 -DE/DX = 0.0 ! ! D83 D(28,27,32,33) 179.5432 -DE/DX = 0.0 ! ! D84 D(27,28,29,30) 0.2486 -DE/DX = 0.0 ! ! D85 D(27,28,29,36) -179.4849 -DE/DX = 0.0 ! ! D86 D(37,28,29,30) 178.8643 -DE/DX = 0.0 ! ! D87 D(37,28,29,36) -0.8692 -DE/DX = 0.0 ! ! D88 D(28,29,30,31) -0.3132 -DE/DX = 0.0 ! ! D89 D(28,29,30,35) -179.8899 -DE/DX = 0.0 ! ! D90 D(36,29,30,31) 179.4194 -DE/DX = 0.0 ! ! D91 D(36,29,30,35) -0.1573 -DE/DX = 0.0 ! ! D92 D(29,30,31,32) -0.0416 -DE/DX = 0.0 ! ! D93 D(29,30,31,34) -179.5446 -DE/DX = 0.0 ! ! D94 D(35,30,31,32) 179.5351 -DE/DX = 0.0 ! ! D95 D(35,30,31,34) 0.0322 -DE/DX = 0.0 ! ! D96 D(30,31,32,27) 0.4648 -DE/DX = 0.0 ! ! D97 D(30,31,32,33) -179.6046 -DE/DX = 0.0 ! ! D98 D(34,31,32,27) 179.9698 -DE/DX = 0.0 ! ! D99 D(34,31,32,33) -0.0995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C17H18O2\BESSELMAN\04-Apr-20 18\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C17H18O2 R,R hydrobenzoin acetal\\0,1\C,-0.0576167046,-0.1044220 901,0.0046397733\C,0.1391848081,0.0417005953,1.5388626146\O,1.55244531 56,-0.0938716929,1.6625777963\C,2.1654723672,0.3875580022,0.4593370914 \O,1.1097990213,0.5397730017,-0.4985336625\C,2.7968888612,1.7576804151 ,0.6922185133\H,3.6202375699,1.6800662931,1.4091156251\H,3.1847375334, 2.1614457496,-0.2484934969\H,2.0504975732,2.4524588283,1.0885822563\C, 3.169978673,-0.6598792654,-0.0139228475\H,2.6573652307,-1.6030166118,- 0.22520438\H,3.6717858445,-0.3209093035,-0.9256039409\H,3.9245127303,- 0.8382532734,0.7588950313\H,-0.1767437223,1.0547901724,1.8320008751\C, -0.5789208144,-0.9820088169,2.3837306145\C,-0.0184906232,-2.2426636779 ,2.6240992525\C,-0.7167665473,-3.1949978014,3.3663730751\C,-1.98483569 82,-2.9016737894,3.8729441208\C,-2.5486797023,-1.6466380201,3.63830231 22\C,-1.8467527055,-0.6913506368,2.9018432662\H,-2.2862697032,0.287518 1759,2.7263913706\H,-3.5317210313,-1.4066113839,4.0347945524\H,-2.5268 585621,-3.6442352522,4.4526100812\H,-0.2677465162,-4.1671233099,3.5533 440592\H,0.9745353303,-2.4601892307,2.2445220423\H,-0.0422368763,-1.17 67325144,-0.2443463483\C,-1.308637414,0.5312028325,-0.5507026992\C,-1. 3473764676,1.8946922443,-0.8678161207\C,-2.5258128425,2.4770899524,-1. 3341746914\C,-3.6807483288,1.7061804869,-1.4844775249\C,-3.6487295301, 0.3463851455,-1.1715849784\C,-2.4674954564,-0.2377532689,-0.7119811463 \H,-2.4444122799,-1.2986887189,-0.4752945285\H,-4.5403828055,-0.263173 0159,-1.2923395143\H,-4.5976684398,2.1612320502,-1.8496970305\H,-2.541 2452311,3.5346585726,-1.5850066481\H,-0.443190408,2.4861337692,-0.7671 002152\\Version=EM64L-G09RevD.01\State=1-A\HF=-809.0992806\RMSD=3.795e -09\RMSF=7.628e-06\ZeroPoint=0.3107672\Thermal=0.3271899\Dipole=-0.235 3609,-0.0462967,0.0345772\DipoleDeriv=0.8461094,-0.0344233,0.1667415,0 .1461529,0.3309723,0.0056619,-0.3748271,-0.1277885,0.3224292,0.8349941 ,0.2155786,-0.3166183,0.0497644,0.3616909,-0.0757384,0.2446842,-0.0427 289,0.302671,-1.3230254,-0.182247,0.2942272,-0.1807443,-0.4629818,0.14 24488,0.154336,0.2252351,-0.7982917,1.4682436,0.1429395,-0.0963747,0.1 567418,0.7301808,0.0192697,-0.077858,-0.0742895,0.8805418,-1.4316381,- 0.1389702,-0.1360675,-0.1710336,-0.4482475,0.0530061,-0.0371284,0.1779 368,-0.7045708,-0.0224114,-0.0149178,0.0236982,-0.1124705,-0.1474929,- 0.032374,-0.0041655,-0.0558312,0.0588061,-0.071847,-0.0168622,-0.08527 04,0.0058607,0.0453954,0.0278707,-0.1100611,-0.0020192,-0.0077931,0.02 69689,-0.033482,0.0527374,-0.0565852,0.0186369,0.0389794,0.0762161,0.0 649898,-0.0763385,-0.0298721,0.0855832,0.048335,0.0749479,-0.0320173,- 0.0467382,0.0525959,-0.0406211,0.0401266,-0.0711527,0.0266705,0.026668 ,0.1251905,-0.0905247,-0.0681033,0.0558982,-0.0514539,0.0506,0.0123398 ,-0.0753283,-0.0141818,-0.0665832,-0.0933005,-0.0370394,-0.020996,-0.0 302476,0.0592249,-0.0090402,-0.0103945,0.0689044,-0.0252459,0.0380931, 0.064668,0.1042312,0.0410992,-0.0633126,-0.0541637,0.0264325,-0.071716 1,0.042664,0.0531897,-0.0025274,-0.1044347,0.0181808,-0.0297321,-0.079 4562,0.0291172,0.0526415,0.0457342,-0.1430709,-0.0227475,0.0316034,-0. 004561,-0.0154164,-0.0581084,0.0818365,-0.1063161,0.0524074,0.0368751, -0.1239975,-0.0500775,-0.0951909,0.0870894,0.0484442,-0.042022,-0.0255 065,-0.0303749,-0.0914376,0.0198153,-0.0262882,0.0475193,-0.1399013,-0 .0218886,-0.0946523,0.0050298,-0.0838132,0.1297527,-0.0583881,-0.00312 52,-0.0557429,-0.0816122,-0.0306965,0.0538804,-0.0519664,0.0610869,0.0 080091,-0.058063,-0.0621569,-0.073721,-0.0585709,0.1027347,-0.0330458, -0.1062737,-0.0516917,-0.0470285,-0.0000879,-0.0768235,0.0030622,-0.05 66514,-0.0636893,-0.0695594,0.019349,-0.0961319,0.0176755,0.0233013,0. 0083019,-0.0265271,-0.1211532,0.0485309,0.0462244,-0.0086424,0.0586096 ,-0.0790952,0.0430126,-0.0004392,0.031047,0.1090839,-0.0804203,0.02871 38,0.0930594,0.0436984,0.0516769,0.0030718,0.0732957,0.0036755,0.06135 37,0.0213613,-0.0615355,0.072048,-0.0568908,-0.0250791,0.0903837,0.065 8258,0.0864354,0.0358721,0.0332836,0.0754396,0.0052838,0.0638922,-0.09 37573,0.0619178,0.0046272,0.0432997,0.0833834,-0.0300036,0.0341215,0.0 511138,0.0432119,0.101858,-0.0339035,0.0517358,-0.0184686,0.0833461,-0 .0765728,-0.0012415,-0.0220604,-0.0233546,-0.1627641,-0.0272266,-0.008 4261,-0.0079015,0.0013964,0.0713778,-0.1021216,0.1566038,-0.0787902,-0 .0302826,-0.0491317,0.0921365,-0.0363506,0.0246966,-0.0033778,0.091367 4,-0.0287585,0.0725216,-0.0428138,0.0025274,-0.0376878,0.0241703,-0.13 65932,-0.05299,0.000037,0.0096439,-0.0117064,0.1638933,-0.0690368,0.01 68949,-0.0666593,-0.0845631,0.0519962,-0.0583327,0.0418364,-0.0615193, -0.041526,-0.019116,0.0575339,-0.0312046,-0.0917506,0.0865994,0.082998 1,0.0520729,0.101647,0.0065794,0.0081334,0.0225108,0.0051173,-0.094214 1,-0.1179154,0.0058416,-0.028189,0.0445576,0.0623904,-0.0083454,-0.000 8583,-0.0409878,-0.1116448,0.0646716,0.0225907,0.0028615,0.0144671,-0. 093065,0.0522468,0.000402,0.0351516,0.1069217,-0.0690064,-0.072027,-0. 0453706,-0.0877181,0.0055064,-0.0045696,-0.0264082,-0.0008166,0.096128 2,-0.075046,0.0688608,-0.0733736,0.0653009,0.0285144,0.0409342,-0.0659 514,0.0384434,0.0787372,0.0521802,0.0005575,-0.0198913,0.016797,-0.118 6008,0.0644854,-0.012999,0.0514388,0.089239,0.0024855,-0.0776274,-0.00 62781,-0.0905998,0.0521945,-0.0245998,-0.0121173,-0.0136898,0.1004622\ Polar=204.9408209,-1.8897536,183.7607185,-3.060215,-41.3557327,128.764 1247\PG=C01 [X(C17H18O2)]\NImag=0\\0.50266236,-0.01642897,0.59319276,0 .05321182,0.02675403,0.40744718,-0.04571432,0.00405035,-0.01961657,0.4 6539308,0.00332872,-0.08180034,-0.02806374,-0.02312700,0.59200299,0.00 777288,-0.02277099,-0.11847241,-0.07493983,0.00138040,0.44593082,-0.04 558189,0.00452917,-0.02437950,-0.18304916,0.03005149,-0.03583331,0.414 49411,-0.01009115,0.00305996,0.00211417,0.01784155,-0.07126540,0.01173 991,-0.00431599,0.13819070,-0.02172602,0.01360430,-0.02211770,-0.00606 056,0.01547649,-0.07821505,-0.02718420,-0.08955492,0.30462704,-0.05295 697,-0.00728792,-0.01224949,-0.03356000,-0.01322822,0.03069309,-0.1093 7778,-0.00229030,0.00982632,0.55233497,-0.00873297,0.00058287,-0.01254 341,-0.01168770,-0.00191332,-0.00308166,-0.01405360,-0.08048817,0.0264 5298,0.01106107,0.52171693,-0.02526552,-0.01565084,0.01405937,0.043833 39,-0.00059712,-0.00283474,0.03449834,0.03212818,-0.12641700,-0.027303 08,0.02611078,0.40741288,-0.13626487,-0.05302795,0.04834963,-0.0291798 6,-0.01463946,0.02457206,0.01207610,0.00567310,-0.02283068,-0.12907639 ,0.00446008,-0.04388600,0.39689308,-0.04072604,-0.10097919,0.03829482, -0.00365880,-0.00008981,0.01129016,0.00434156,0.00166435,0.01435847,-0 .00659575,-0.07690781,0.01674372,0.07941364,0.17182479,0.01870078,0.03 392154,-0.09524567,0.01704264,0.02453833,-0.03537207,-0.00505919,0.017 66085,-0.05827616,-0.01826934,0.01762916,-0.11041820,0.02870758,-0.091 34677,0.28866307,0.00065603,-0.00096454,-0.00435411,0.00117608,-0.0016 5959,-0.00008353,-0.00934888,-0.01940443,0.00653996,-0.08843777,-0.027 24195,-0.00252082,-0.02865467,-0.02552180,-0.01610289,0.57701827,0.000 88061,-0.00022871,0.00142931,0.00070769,-0.00011323,0.00041445,-0.0118 6265,-0.01198131,0.01050630,-0.03609056,-0.17611414,-0.02256356,-0.001 52905,0.00515054,-0.00367908,-0.04623559,0.50253508,0.00166199,-0.0007 8559,-0.00509222,-0.00465134,0.00487941,-0.00121582,0.02542536,0.03272 004,-0.00657784,-0.00581658,-0.02335451,-0.07722654,-0.02575954,-0.020 32127,-0.00675082,-0.00655874,-0.01310473,0.59129962,0.00124007,-0.000 01259,-0.00107044,-0.00053631,0.00037003,0.00004911,0.00125774,0.00038 657,0.00080274,-0.01066024,0.00432088,-0.00821370,-0.00228002,-0.00360 258,-0.00096714,-0.19995172,0.01507738,-0.13149567,0.21488042,0.000590 32,0.00002249,-0.00185782,-0.00017250,0.00021909,-0.00016675,0.0018437 1,0.00087979,-0.00018136,-0.02097388,0.00599424,-0.01966558,-0.0065679 8,-0.00483097,-0.00119771,0.01761001,-0.05258038,0.01492510,-0.0170106 9,0.05322611,0.00063352,-0.00019572,-0.00061041,0.00018186,-0.00008319 ,0.00000643,0.00034756,-0.00039820,0.00056732,-0.00201789,0.00299143,- 0.00486935,-0.00165670,-0.00102881,0.00137281,-0.13215607,0.01223888,- 0.16463664,0.14615343,-0.01446130,0.17492657,-0.00027212,0.00014582,0. 00028938,0.00150096,-0.00013392,0.00032663,-0.00185438,-0.00458262,0.0 0033674,-0.00610227,-0.00247336,0.01271559,0.00094183,0.00061482,-0.00 072145,-0.08186046,-0.03385498,0.08033531,0.01112464,0.01017235,-0.021 76119,0.08419209,-0.00047363,0.00021286,0.00028877,0.00204932,-0.00162 344,0.00040831,-0.00602787,-0.00558373,0.00114367,-0.00781178,-0.00661 825,0.02789595,0.00188206,0.00117379,-0.00074846,-0.03379314,-0.085937 23,0.08154384,-0.00021126,-0.00152326,0.00110705,0.03825390,0.08995554 ,0.00031834,0.00005942,0.00010704,-0.00053327,-0.00015821,0.00015681,- 0.00063625,-0.00073817,0.00156972,-0.00233041,-0.00261700,0.00333045,0 .00012532,-0.00004648,0.00078239,0.08185227,0.08454957,-0.24874516,0.0 0845216,0.00689582,-0.01680321,-0.08989773,-0.09165301,0.26803039,-0.0 0003429,-0.00007684,0.00017604,-0.00014353,-0.00007837,-0.00004724,0.0 0115475,0.00130845,-0.00072589,0.00859182,-0.01062554,-0.00651946,0.00 208011,0.00007969,0.00074920,-0.17804101,0.11786616,0.06808751,-0.0156 0708,0.01437099,0.01023448,-0.00769001,0.00657172,0.00263002,0.1899872 9,-0.00019475,-0.00003896,-0.00023507,-0.00030546,-0.00103648,-0.00019 334,0.00032534,0.00380638,0.00040819,0.02484212,-0.02184060,-0.0124952 0,0.00021474,0.00293765,0.00216108,0.11477341,-0.15371026,-0.06058395, 0.00057243,-0.00114268,0.00004582,-0.00953844,0.00908703,0.00386388,-0 .12636623,0.16710517,-0.00020320,-0.00021113,0.00012540,0.00030449,0.0 0000434,0.00030028,-0.00108004,0.00045269,0.00021033,0.00444108,-0.002 41519,-0.00376022,0.00014320,0.00062227,0.00027963,0.06699159,-0.06154 221,-0.08425717,-0.01468820,0.01486833,0.00933352,0.01893268,-0.018884 48,-0.00893882,-0.07402870,0.06790222,0.08573222,0.00111670,0.00359744 ,-0.00096381,0.00065874,0.00093901,0.00175169,-0.01845390,0.00771010,0 .01923754,-0.11380153,0.04294978,0.01919753,-0.03211302,0.02048852,-0. 00390190,0.01234506,-0.00607724,-0.00332504,0.00000025,0.00038066,-0.0 0002377,-0.00021660,0.00012965,0.00031928,-0.00081315,-0.00471122,-0.0 0086167,0.54326620,-0.00016282,0.00075320,0.00036685,0.00011254,-0.000 00515,0.00274637,-0.01121879,0.00939463,0.00501169,0.05147729,-0.14401 557,-0.03188593,0.00812854,0.00071959,0.00484867,0.01864925,-0.0258276 6,-0.01259855,0.00076697,0.00072294,0.00024755,0.00064713,0.00085388,0 .00009330,-0.00191719,-0.00479353,-0.00072780,0.05533600,0.54392574,0. 00173762,0.00536530,-0.00202513,-0.00289685,-0.00196137,-0.00531981,0. 03568889,-0.01279389,-0.02119700,0.02206223,-0.02890601,-0.08396927,-0 .02925511,0.01540937,0.00348898,0.00415352,-0.00748768,0.00286386,0.00 013580,0.00042647,0.00007162,-0.00009795,-0.00004714,-0.00031448,-0.00 035235,-0.00055233,0.00019346,0.02187220,-0.02339466,0.58367617,-0.000 40269,0.00031209,0.00030423,-0.00005957,0.00000303,-0.00001818,0.00165 034,-0.00029340,-0.00190868,0.01016318,0.02195383,0.00558961,0.0023430 2,-0.00170313,-0.00000678,-0.00304092,0.00223928,0.00134665,0.00008557 ,0.00002108,0.00027085,-0.00008718,0.00003133,-0.00013753,0.00061230,0 .00131517,0.00027637,-0.11137869,-0.11261529,-0.02512535,0.11787609,0. 00049588,-0.00079127,-0.00024916,0.00008866,0.00003325,-0.00031546,-0. 00003017,0.00283220,0.00166012,-0.01426293,-0.02319029,-0.00431323,-0. 00079196,0.00294758,0.00074879,0.00494007,-0.00198290,-0.00170039,-0.0 0005295,0.00033498,0.00003027,0.00001788,0.00036637,0.00010758,-0.0006 3256,-0.00145969,-0.00035151,-0.10944264,-0.24600476,-0.04407655,0.119 82956,0.26704762,-0.00010749,-0.00014207,0.00031473,0.00031789,-0.0001 2068,0.00007797,-0.00076758,0.00048494,0.00081344,-0.00637419,-0.00929 170,-0.00398408,0.00025064,0.00119236,-0.00011657,0.00173060,-0.000891 76,-0.00038915,0.00026147,0.00031678,0.00015612,-0.00009750,-0.0003136 6,0.00020687,-0.00013460,-0.00071885,0.00043278,-0.02392253,-0.0436605 2,-0.05863007,0.02591037,0.04933341,0.05790758,-0.00035551,-0.00061890 ,0.00015950,0.00143886,0.00045705,0.00109126,-0.00483023,0.00296126,0. 00298008,-0.00916789,-0.01032797,0.01704413,0.00166494,-0.00011529,-0. 00098164,0.00038693,-0.00077412,-0.00033799,0.00002668,0.00007793,-0.0 0013133,0.00040410,0.00041236,-0.00017039,-0.00005153,-0.00007769,-0.0 0029986,-0.10413383,-0.03736267,0.10029576,-0.00720876,-0.00372320,0.0 1279094,0.10943501,-0.00011424,0.00002877,-0.00014827,-0.00048776,-0.0 0010413,-0.00126727,0.00572007,-0.00101401,-0.00229826,0.00799575,0.00 875960,-0.01889974,-0.00147849,0.00010951,-0.00003304,-0.00036264,0.00 025794,0.00045358,-0.00007082,-0.00004098,-0.00008241,0.00027002,-0.00 081884,-0.00036853,-0.00006889,0.00031774,0.00021536,-0.03908403,-0.07 783088,0.07175051,-0.01148929,-0.00741711,0.02433398,0.04115247,0.0802 6914,-0.00002457,0.00002701,0.00001654,-0.00107360,-0.00059494,-0.0006 8157,0.00339496,-0.00107158,0.00010586,0.00149072,0.00587868,-0.009129 81,-0.00039921,-0.00046012,0.00093045,-0.00014435,0.00046129,0.0001506 6,0.00011978,-0.00005475,-0.00010277,-0.00008711,-0.00056555,0.0004923 8,-0.00019795,-0.00006254,0.00031047,0.10204447,0.06891488,-0.23519843 ,-0.00403409,-0.00189315,0.00720939,-0.11278733,-0.07713701,0.25332411 ,0.00162093,0.00144043,-0.00096586,-0.00046908,-0.00038374,-0.00019102 ,0.00201331,-0.00030126,0.00061800,-0.01399584,-0.00034653,-0.01753631 ,-0.00557250,0.00410135,0.00107615,0.00012073,-0.00088676,0.00003345,0 .00062637,0.00019614,0.00024981,0.00006349,-0.00012270,0.00009155,0.00 009341,-0.00010936,0.00025075,-0.17449281,0.02970868,-0.12896749,-0.01 018720,0.00312512,-0.00997808,0.01295439,-0.00251109,0.01121235,0.1873 7882,-0.00054367,-0.00182906,0.00053861,0.00027523,0.00026333,0.000078 42,-0.00166470,0.00025216,0.00006823,0.01240965,-0.00190051,0.01872851 ,0.00595655,-0.00136129,-0.00058050,-0.00040598,0.00043167,0.00006750, 0.00000075,-0.00092351,-0.00043280,0.00013782,-0.00002086,-0.00006479, -0.00024127,0.00028067,-0.00019961,0.02889814,-0.05742217,0.02834947,- 0.01952474,0.00653365,-0.02082477,0.00749527,-0.00257568,0.00653092,-0 .03335136,0.05768391,0.00016177,-0.00024893,0.00024179,-0.00016637,0.0 0003615,0.00025275,-0.00035785,0.00002366,0.00063358,0.00746475,-0.001 22620,0.00650645,0.00259778,-0.00148428,0.00106573,-0.00043382,0.00017 990,-0.00023037,0.00026166,-0.00026651,0.00037441,-0.00007186,-0.00005 878,0.00004739,0.00013190,0.00018462,0.00011224,-0.13148909,0.03043166 ,-0.18463369,-0.00245208,0.00092685,-0.00388734,-0.01950569,0.00329750 ,-0.01758043,0.14377621,-0.03203418,0.19712125,0.00177585,-0.00579156, -0.00205680,-0.06176429,0.05270582,0.01806916,-0.03113253,0.03133882,0 .00918391,0.00070493,0.00521250,-0.00466781,0.00181628,0.00004302,0.00 108474,-0.00027709,0.00001758,0.00032630,0.00014028,0.00002899,-0.0000 3128,0.00004631,-0.00032281,-0.00008354,-0.00014857,-0.00058703,0.0000 0658,-0.00065225,-0.00090262,0.00134522,0.00007858,-0.00014222,-0.0001 3887,-0.00050035,0.00023183,0.00040680,0.00019721,-0.00004391,-0.00009 171,0.08342329,0.00016658,-0.00550245,-0.00185539,0.05078968,-0.262500 94,-0.06193539,0.01025230,0.00556363,0.00090187,-0.00028194,-0.0008621 3,0.00191529,0.00045623,0.00143366,-0.00008403,0.00028801,-0.00032561, -0.00094683,-0.00012457,0.00006713,0.00009199,0.00016993,0.00025271,-0 .00001516,-0.00029232,0.00010850,0.00011191,0.00009758,0.00015067,-0.0 0035373,-0.00003474,0.00009255,0.00007541,0.00011537,-0.00008407,-0.00 002310,-0.00005266,0.00000957,0.00001630,-0.06459266,0.28161467,0.0038 2532,-0.03220686,-0.01428147,0.01874220,-0.06203837,-0.06936144,-0.000 76320,0.00469287,0.00570151,-0.00008697,-0.00010313,-0.00036958,-0.000 97624,0.00169684,0.00251631,0.00013596,-0.00016691,0.00005526,-0.00004 811,0.00004869,0.00001367,-0.00008743,0.00002033,-0.00000737,0.0000855 7,0.00013554,0.00011132,0.00002302,-0.00013278,0.00023359,-0.00002479, 0.00012622,-0.00001387,-0.00000513,0.00003645,0.00003948,0.00005947,0. 00001334,-0.00000223,-0.02084543,0.06529493,0.07680051,0.00392978,0.00 389452,0.01006811,-0.10234371,-0.02787713,0.02566693,-0.03193637,-0.02 213253,0.02788923,-0.00630117,-0.00041435,-0.00541902,0.00405813,-0.00 039443,-0.00404337,-0.00031296,-0.00020977,0.00165847,0.00016657,0.000 14589,0.00002513,-0.00019005,-0.00059345,-0.00007185,0.00001115,-0.000 23137,-0.00009867,-0.00006317,-0.00044005,0.00072299,-0.00006786,0.000 09953,-0.00010381,-0.00019060,0.00020659,0.00009741,0.00016350,-0.0000 4217,0.00000399,0.00592602,0.00474542,-0.00278171,0.58242847,0.0005740 9,0.00126031,0.00922689,-0.02981211,-0.15087823,0.04686229,-0.00428623 ,0.00610584,-0.00334654,0.00101229,-0.00033390,-0.00126539,0.00317494, 0.00145465,-0.00194515,0.00041215,-0.00012121,-0.00033213,0.00001736,0 .00008060,0.00006705,0.00006479,0.00017613,0.00004310,-0.00001974,0.00 008414,0.00001702,0.00017643,0.00048178,-0.00039041,-0.00005578,-0.000 02398,-0.00004622,0.00014977,-0.00020249,-0.00008493,0.00006715,-0.000 00670,0.00004967,-0.01261008,-0.02184960,0.02126514,-0.09814174,0.5972 4032,0.01399444,0.02065881,-0.01850928,0.03799477,0.05026765,-0.110305 13,0.00053371,-0.00164808,0.00365251,-0.00103492,0.00139212,-0.0040388 5,0.00330961,0.00136964,-0.00442932,0.00033106,0.00000706,0.00001117,- 0.00004375,0.00009027,0.00006581,-0.00002926,-0.00010346,0.00009549,0. 00006429,0.00017362,-0.00000603,-0.00001587,-0.00027082,0.00050487,0.0 0001929,-0.00000095,0.00004929,-0.00014940,0.00014255,0.00008091,0.000 04387,-0.00008907,-0.00004328,-0.00269359,-0.00490147,0.00425143,-0.17 089952,-0.13547881,0.31791297,-0.00046292,-0.00163798,-0.00119066,0.01 359985,-0.01502531,0.00121146,-0.00047266,0.00127935,0.00058057,0.0009 6567,-0.00104722,0.00009265,-0.00118878,0.00006970,0.00109142,-0.00011 817,0.00000704,0.00007966,-0.00005568,-0.00003013,-0.00002948,-0.00002 424,-0.00000962,0.00001243,0.00001735,0.00015853,0.00002001,-0.0001480 1,-0.00023550,-0.00018115,0.00005038,0.00014451,0.00036385,0.00001976, 0.00017339,-0.00001399,-0.00014789,-0.00002219,0.00000455,-0.00182828, -0.00330670,0.00273717,-0.14990421,0.10838505,-0.00139360,0.64324014,- 0.00012480,-0.00128138,-0.00314384,-0.00072867,-0.02278123,0.00961266, 0.00349250,-0.00308656,0.00114776,0.00094971,0.00021524,-0.00077453,0. 00015556,0.00024197,0.00081733,0.00002152,-0.00002057,0.00004442,-0.00 002035,0.00000267,-0.00000065,-0.00003491,-0.00000220,0.00001933,0.000 00958,0.00003760,-0.00000080,0.00004061,0.00013281,0.00005071,-0.00002 629,-0.00007012,-0.00010801,-0.00000746,-0.00004907,0.00001755,0.00003 263,0.00001728,-0.00001498,-0.00120155,-0.00140842,0.00109300,0.056390 97,-0.27210162,0.06021775,-0.07988108,0.60402661,0.00037700,0.00115089 ,0.00112157,-0.00819357,0.01864435,-0.00165507,0.00060640,-0.00038576, 0.00053882,-0.00080002,0.00014877,0.00018905,0.00054353,0.00021162,-0. 00081084,-0.00000518,0.00000240,-0.00006566,0.00005070,0.00001394,0.00 001917,0.00001837,0.00002053,-0.00001547,-0.00001252,-0.00005753,-0.00 002058,-0.00002914,-0.00006041,-0.00003065,-0.00001766,0.00005491,-0.0 0005811,0.00002239,-0.00002392,0.00001084,0.00011057,0.00003224,0.0000 3032,0.00164936,0.00166268,-0.00097276,0.01886368,0.03470638,-0.089493 32,-0.21510873,-0.15877717,0.30485077,-0.00056586,-0.00004119,0.000693 26,-0.00001811,0.00452104,0.00167173,-0.00016988,-0.00151032,0.0000328 4,0.00001305,0.00013389,-0.00025814,-0.00007317,0.00010759,0.00024921, -0.00000750,-0.00000009,0.00002460,0.00001028,0.00000241,0.00000157,-0 .00000457,-0.00001478,0.00000622,-0.00000228,-0.00002973,-0.00000561,0 .00000648,0.00005489,0.00005555,-0.00002534,-0.00004414,-0.00008997,-0 .00000652,-0.00005395,0.00001643,0.00004606,0.00002178,-0.00000567,0.0 0071119,0.00130610,-0.00037646,0.05380740,-0.03567683,-0.01081321,-0.1 7141528,-0.03505559,0.07054111,0.59369202,-0.00008464,-0.00043205,-0.0 0003150,0.00531449,-0.00239574,0.00056682,0.00014956,0.00153184,-0.000 80863,-0.00020540,-0.00025883,0.00050176,-0.00028181,0.00039345,-0.000 00528,0.00002793,0.00001686,-0.00008681,-0.00000755,-0.00000544,0.0000 0787,0.00001963,0.00003948,-0.00000944,-0.00000375,0.00002089,0.000010 60,-0.00002265,-0.00009237,-0.00008431,-0.00001212,0.00005669,0.000098 62,0.00002727,0.00004395,-0.00001783,-0.00002414,0.00000398,0.00001205 ,-0.00045728,-0.00022327,0.00061351,0.00584631,-0.04459440,0.01830122, -0.09139830,-0.22134029,0.11225839,-0.10402897,0.66322841,-0.00062988, -0.00106809,-0.00031576,0.00072162,0.00214941,0.00586931,0.00022350,0. 00036382,0.00019535,0.00042125,-0.00016788,-0.00014116,-0.00010697,-0. 00017046,0.00066668,-0.00004582,0.00000915,0.00005993,0.00000747,-0.00 000378,-0.00001038,-0.00000397,-0.00002397,0.00000900,-0.00000257,-0.0 0000539,0.00000073,-0.00003674,-0.00001579,-0.00004616,0.00001288,0.00 000734,0.00002207,0.00000404,0.00000117,0.00000676,-0.00000145,0.00000 460,-0.00000276,0.00030420,0.00014036,-0.00068520,-0.02612717,0.038609 59,0.00364607,0.09394832,0.08471715,-0.14136446,-0.18470716,-0.1709280 1,0.29352019,-0.00025737,-0.00055619,-0.00031183,-0.00119953,0.0011185 4,-0.00013584,-0.00008306,-0.00023321,0.00067693,0.00023157,0.00007696 ,-0.00032191,0.00011541,-0.00029457,0.00037703,-0.00002122,-0.00000456 ,0.00007548,-0.00000445,-0.00000016,-0.00000712,-0.00001411,-0.0000283 7,0.00000516,0.00000534,0.00000217,-0.00000307,-0.00000579,-0.00000494 ,0.00003461,0.00001559,-0.00001371,-0.00001829,-0.00001860,0.00000485, 0.00001011,-0.00000560,-0.00000296,-0.00000431,0.00002919,-0.00039604, -0.00019377,-0.04060189,0.03351677,0.00364923,-0.02600057,-0.05681768, 0.03954075,-0.29133482,0.07830870,0.08147318,0.59545998,-0.00028885,0. 00009677,-0.00059344,0.00109967,-0.00121610,0.00070260,-0.00050163,-0. 00030545,-0.00023558,0.00022519,0.00003745,-0.00023213,-0.00027250,0.0 0010664,0.00023897,-0.00001255,-0.00000649,0.00000487,-0.00001224,-0.0 0000446,-0.00000153,-0.00000551,-0.00000897,0.00000629,0.00000430,0.00 001680,0.00000187,-0.00001188,-0.00000817,0.00003258,0.00000041,-0.000 00738,-0.00001172,-0.00000868,0.00000146,0.00000953,-0.00000579,0.0000 0496,-0.00000608,-0.00012477,0.00040070,0.00034338,0.03310107,-0.02927 402,-0.00811639,-0.01505430,0.04896637,-0.00964538,0.02250028,-0.13038 723,0.01871984,-0.05378271,0.64236255,0.00033248,0.00037714,0.00040854 ,-0.00027396,-0.00049147,-0.00109056,0.00017891,0.00018859,-0.00019670 ,-0.00031285,-0.00003966,0.00021937,0.00013010,0.00011136,-0.00035265, 0.00001956,0.00000545,-0.00003397,0.00001165,0.00000308,0.00000526,0.0 0000842,0.00001637,-0.00000348,-0.00000407,-0.00000674,-0.00000139,0.0 0001680,0.00001269,-0.00002010,-0.00000076,0.00000795,-0.00000317,0.00 000891,-0.00000413,-0.00000930,0.00000587,-0.00000490,0.00000547,-0.00 003871,-0.00003932,0.00012527,0.00339073,-0.00703720,-0.00541121,0.022 75918,0.01032419,-0.00860804,0.10541740,-0.00929549,-0.10847437,-0.209 66654,-0.18545480,0.31098201,-0.00026615,-0.00031376,0.00024315,-0.002 84419,0.00417625,0.00239054,0.00004822,-0.00064387,0.00082048,-0.00023 872,-0.00008928,-0.00002092,0.00001472,-0.00008689,0.00010517,-0.00002 857,-0.00001836,0.00010003,0.00001079,0.00000608,0.00000277,-0.0000219 7,-0.00003453,-0.00001238,0.00000133,-0.00001768,-0.00000683,0.0000049 5,-0.00000032,0.00002681,-0.00000607,-0.00000409,-0.00002232,-0.000012 41,-0.00000244,0.00000272,0.00001814,0.00000044,0.00000034,-0.00010538 ,-0.00022910,-0.00027219,-0.02566377,-0.01471969,0.02240489,-0.0026075 3,-0.00430033,-0.00069585,-0.01563206,0.03079682,-0.00129703,-0.152150 56,0.11544490,-0.00135386,0.63597331,-0.00051962,-0.00076989,0.0006436 2,0.00245623,0.00159471,0.00012151,0.00095091,0.00059937,-0.00010258,0 .00032865,0.00009664,0.00017969,0.00006440,-0.00038894,0.00039282,0.00 001481,0.00000515,-0.00004114,-0.00000254,-0.00000394,-0.00000721,0.00 000603,0.00002235,0.00000434,-0.00000084,0.00000272,0.00000075,-0.0000 0296,0.00002999,-0.00001681,0.00000942,-0.00001270,-0.00000508,0.00000 414,-0.00001341,-0.00000457,-0.00000551,-0.00000122,-0.00000054,0.0000 8967,-0.00016064,-0.00028261,-0.05564699,0.04907782,0.01055772,-0.0044 8822,-0.05836137,0.02281583,0.07269920,0.00731011,-0.03659946,0.059475 54,-0.29312454,0.06678005,-0.09363970,0.61539073,-0.00050195,-0.000206 71,-0.00042042,0.00304056,-0.00163770,0.00704566,0.00082816,0.00089877 ,-0.00150952,0.00035329,-0.00021975,0.00067812,-0.00056526,0.00001115, 0.00023452,0.00001109,0.00000257,-0.00012461,-0.00000765,-0.00001428,- 0.00000150,0.00001804,0.00004569,0.00000147,-0.00000950,0.00001576,0.0 0000453,0.00000105,0.00005177,-0.00010281,-0.00000497,-0.00000026,0.00 002448,0.00002651,-0.00002047,-0.00001926,-0.00001704,0.00000936,0.000 00416,-0.00062066,0.00086925,0.00006936,0.03996512,-0.00956782,-0.0101 9216,-0.00063617,0.02278495,-0.01620327,-0.01798531,-0.01535134,0.0231 3565,0.02174260,0.03843766,-0.08678993,-0.21487219,-0.15118949,0.29947 695,-0.00055885,0.00029333,-0.00281021,-0.01431472,-0.00401310,0.01200 980,-0.00031389,-0.00039621,0.00085660,-0.00036266,0.00002538,-0.00023 516,-0.00013907,0.00061072,-0.00013161,0.00000692,-0.00001137,0.000031 61,-0.00000518,0.00000250,0.00000265,-0.00000893,-0.00000463,-0.000005 45,-0.00000613,0.00000492,-0.00000192,-0.00003054,-0.00008888,0.000097 43,-0.00000835,0.00002799,0.00001005,-0.00002166,0.00003882,0.00001280 ,0.00000303,0.00000182,-0.00000259,0.00061876,0.00255351,-0.00091746,- 0.27726212,0.02129562,0.09786228,-0.01443306,0.07085231,-0.01648249,-0 .04700505,-0.01537496,0.02621640,0.05458074,-0.03580838,-0.00913654,-0 .17074482,-0.03519382,0.06976716,0.58106739,-0.00107785,-0.00053943,-0 .00054999,-0.01847012,0.00843855,0.00774859,-0.00458706,-0.00291000,0. 00488184,-0.00050805,0.00006009,-0.00148260,-0.00049479,-0.00017595,0. 00094775,-0.00020604,-0.00003430,0.00046203,-0.00000388,0.00000131,-0. 00002216,-0.00009688,-0.00020079,0.00000624,0.00002946,0.00001689,-0.0 0002622,-0.00011003,-0.00026991,0.00028264,0.00003182,0.00003802,0.000 02526,-0.00011176,0.00013885,0.00008796,-0.00001752,-0.00001451,-0.000 02914,-0.00155929,0.00084787,0.00060648,0.07633022,-0.13056188,-0.0121 4456,0.03121144,0.00762231,-0.01456944,-0.01635848,-0.00708807,0.00826 675,0.00631597,-0.04500171,0.01783010,-0.09121884,-0.22077873,0.111048 12,-0.09438217,0.66968603,-0.00045861,0.00011947,0.00020467,0.01848457 ,-0.00082006,-0.00627815,0.00046689,0.00139783,-0.00131291,0.00004780, -0.00003965,0.00059548,0.00053231,-0.00001726,0.00000144,0.00005774,0. 00002381,-0.00013555,0.00001813,-0.00000601,0.00000390,0.00001666,0.00 005761,0.00001381,-0.00001572,-0.00000997,-0.00000945,0.00006127,0.000 09809,-0.00008293,-0.00000335,0.00000263,-0.00003422,0.00003364,-0.000 04673,-0.00001492,0.00001443,-0.00000486,0.00001179,0.00055659,-0.0005 4409,0.00014796,0.07716334,0.01507841,-0.10769944,-0.00085318,-0.03403 596,0.02245401,0.02558405,0.00741433,-0.02345234,-0.02590381,0.0385434 0,0.00419635,0.09285133,0.08307101,-0.13943620,-0.18780033,-0.16985260 ,0.29553529,-0.00000641,-0.00005544,0.00019375,-0.00027072,0.00221930, -0.00208007,0.00056930,-0.00061401,-0.00008039,-0.00015492,-0.00000691 ,0.00010242,0.00006326,-0.00001651,-0.00006845,-0.00000794,0.00002296, 0.00000810,0.00000538,0.00000087,0.00000452,0.00001026,-0.00000415,-0. 00000960,0.00000265,-0.00003133,0.00000177,0.00001949,0.00002556,-0.00 001913,-0.00000625,-0.00001153,-0.00002178,0.00001171,-0.00001880,-0.0 0000943,0.00001223,0.00000508,0.00000329,-0.00007502,-0.00138664,0.000 16693,-0.00745011,0.02670465,-0.00547523,-0.00373543,0.00074969,0.0047 2951,-0.00080661,-0.00059260,0.00048104,-0.00005902,-0.00138298,0.0042 3453,0.01050497,-0.01606845,0.00240556,-0.10206022,0.10415322,-0.00872 629,0.10339352,0.00042236,0.00015261,0.00005818,-0.00162966,-0.0001380 1,-0.00074490,-0.00002368,0.00007414,0.00008437,-0.00006857,0.00008588 ,0.00012456,-0.00002104,0.00006798,-0.00026610,0.00000769,0.00001261,- 0.00003959,-0.00000301,-0.00000395,-0.00000201,0.00001099,0.00001496,- 0.00000061,-0.00000324,0.00000236,0.00000598,-0.00001859,-0.00001756,0 .00001461,0.00000326,0.00000272,0.00001569,-0.00000076,0.00001028,-0.0 0000212,-0.00000888,-0.00000206,-0.00000041,0.00028843,0.00044660,-0.0 0036757,0.00171415,-0.00353271,0.00159258,0.00182352,0.00207557,0.0006 9910,-0.00056165,0.00048329,-0.00003457,-0.00245058,-0.00008256,0.0041 8502,0.01087558,-0.01545191,0.00214825,0.10401804,-0.28136517,0.046320 54,-0.11389911,0.29807242,0.00063331,0.00010902,0.00006536,-0.00090875 ,-0.00136628,-0.00299260,-0.00061978,-0.00003304,0.00028097,0.00000964 ,0.00006029,-0.00010175,-0.00005515,0.00007044,-0.00023758,-0.00001505 ,0.00000157,0.00001316,-0.00001514,0.00000147,-0.00000282,0.00000067,- 0.00001197,-0.00000211,0.00000959,0.00000380,0.00001325,-0.00001608,-0 .00002827,0.00001829,0.00000549,-0.00000061,0.00000961,-0.00000705,0.0 0001398,0.00000860,-0.00001216,0.00000185,-0.00000430,0.00033524,-0.00 025684,0.00012593,0.00389115,-0.01119736,0.00528919,0.00425519,0.00175 538,0.00345693,0.00031807,-0.00003230,-0.00040578,0.00457561,0.0034783 4,0.00339784,-0.00818398,0.01520172,0.00014638,-0.00903036,0.04683846, -0.04960612,0.00692374,-0.05297633,0.04359817,-0.00005493,-0.00004131, -0.00012333,-0.00013051,0.00082133,-0.00008913,-0.00031123,-0.00019758 ,0.00031462,0.00012391,0.00006132,-0.00022617,-0.00009447,-0.00006338, 0.00016453,-0.00001837,-0.00001440,0.00004087,-0.00000520,0.00000206,- 0.00000379,-0.00001205,-0.00002013,0.00000424,0.00000671,0.00000723,-0 .00000137,-0.00001305,-0.00001370,0.00003106,0.00000295,-0.00000644,-0 .00001072,-0.00001458,0.00000405,0.00001381,0.00000211,0.00000329,-0.0 0000542,-0.00000735,-0.00006637,0.00002268,0.00163473,-0.00193503,0.00 370102,0.00053433,-0.00030396,-0.00032831,0.00203323,0.00332564,0.0011 3879,-0.00788309,0.00044360,0.00499554,-0.28352181,0.05912976,0.100635 96,-0.01076348,0.00533093,0.00430330,0.00006531,-0.00089692,-0.0016344 3,0.29912639,0.00000675,-0.00005314,-0.00004052,-0.00068708,0.00075904 ,0.00005064,-0.00025390,-0.00015388,0.00026984,-0.00000898,0.00000039, -0.00010068,-0.00003371,-0.00001323,0.00004081,-0.00001306,-0.00000423 ,0.00003166,-0.00000202,0.00000063,-0.00000106,-0.00000635,-0.00001315 ,-0.00000099,0.00000296,0.00000256,-0.00000030,-0.00000811,-0.00001653 ,0.00001748,0.00000271,0.00000113,0.00000375,-0.00000692,0.00000960,0. 00000417,-0.00000253,-0.00000122,-0.00000199,0.00001277,-0.00003214,-0 .00001365,-0.00092928,-0.00210485,0.00443751,-0.00028628,-0.00114033,0 .00040647,0.00219226,-0.00419633,0.00351797,0.02695450,-0.00131998,-0. 01205615,0.05931630,-0.07135526,-0.01528093,-0.02122959,0.00890734,0.0 0797251,-0.00031422,0.00044560,-0.00160102,-0.06494337,0.06997556,0.00 012215,0.00004537,0.00014985,0.00043437,-0.00047298,0.00025517,0.00035 331,0.00016613,-0.00042799,0.00001662,-0.00001016,0.00016080,0.0000035 3,0.00001511,-0.00011609,0.00001402,0.00000753,-0.00004185,-0.00000099 ,-0.00000086,0.00000130,0.00001157,0.00001750,-0.00000321,-0.00000277, -0.00000474,0.00000522,0.00000575,0.00001812,-0.00002667,-0.00000241,- 0.00000121,0.00000520,0.00001186,-0.00000721,-0.00000990,-0.00000268,0 .00000060,0.00000270,0.00001081,0.00001059,0.00000544,0.00289929,0.004 82581,0.00380780,-0.00035417,0.00037211,-0.00032096,0.00164484,0.00295 054,0.00494304,-0.00599785,0.00145252,0.00481447,0.10074324,-0.0154269 1,-0.07975095,0.01519205,-0.00529858,-0.00340976,-0.00188094,-0.001331 47,-0.00240979,-0.11113864,0.01452955,0.07535114,0.00003186,0.00004769 ,-0.00001266,-0.00013740,-0.00001766,-0.00046912,-0.00002807,-0.000213 21,0.00010905,0.00006918,0.00007934,-0.00012780,0.00001120,-0.00003191 ,0.00003049,-0.00000310,-0.00000940,0.00001518,-0.00000207,0.00000155, -0.00000115,-0.00000732,-0.00000928,0.00000349,0.00000249,0.00000027,- 0.00000120,0.00000231,0.00001010,0.00002435,-0.00000113,-0.00001111,-0 .00002164,-0.00001048,-0.00000901,0.00000947,0.00000708,0.00000238,-0. 00000266,0.00002459,-0.00012053,0.00002040,-0.00076456,0.00082763,-0.0 0021973,-0.00332949,0.00367822,0.00364723,-0.00965998,-0.02210344,0.01 514314,-0.12538451,-0.09094032,0.08276662,0.01031849,0.00973430,-0.008 11373,0.00067726,0.00354390,0.00181989,0.00044807,0.00059238,-0.000280 35,0.00003292,-0.00112257,-0.00150665,0.12794631,0.00005929,0.00003853 ,-0.00005733,-0.00001410,-0.00000014,-0.00043452,-0.00020903,-0.000032 34,0.00012916,0.00006320,0.00005224,-0.00008621,-0.00004788,-0.0000168 3,0.00002260,-0.00000472,-0.00000804,0.00000679,-0.00000458,-0.0000002 5,-0.00000181,-0.00000563,-0.00000691,0.00000409,0.00000198,0.00000614 ,0.00000004,-0.00000585,-0.00000840,0.00001602,0.00000227,-0.00000123, -0.00000154,-0.00000964,0.00000383,0.00000863,-0.00000200,0.00000058,- 0.00000199,0.00002553,0.00001902,-0.00000210,0.00074964,-0.00032674,-0 .00047195,0.00255241,0.00153424,0.00109839,0.00447101,0.00836017,-0.00 478575,-0.09094145,-0.18726020,0.10858562,-0.01682165,-0.01481479,0.01 555516,0.00464841,-0.00304019,0.00194273,-0.00084255,-0.00088548,0.000 84988,-0.00045961,0.00048674,-0.00156547,0.09755648,0.19533862,0.00010 934,0.00003990,0.00007094,-0.00032728,-0.00014498,-0.00082738,0.000059 00,0.00005442,-0.00007893,-0.00012020,0.00001061,0.00010543,0.00006389 ,0.00002320,-0.00014588,0.00000612,0.00000835,-0.00001634,-0.00000005, -0.00000011,0.00000144,0.00000644,0.00000916,-0.00000591,-0.00000058,- 0.00000437,0.00000143,0.00000685,-0.00000737,-0.00000204,-0.00000128,0 .00000427,0.00001128,0.00000666,0.00000664,-0.00000761,-0.00000505,-0. 00000342,0.00000068,0.00006791,-0.00008126,-0.00001356,-0.00046833,-0. 00062975,-0.00011540,0.00420121,0.00070838,0.00476082,0.00377328,0.008 44924,-0.00324349,0.08286543,0.10876934,-0.12189179,0.00298762,0.00199 067,-0.00012000,0.00143232,0.00244367,0.00551675,0.00026724,0.00009906 ,0.00012741,-0.00177521,-0.00124181,-0.00246160,-0.09181900,-0.1194694 2,0.12081486,0.00000962,-0.00001248,-0.00008336,0.00068361,-0.00061663 ,0.00004784,-0.00004641,0.00011781,-0.00003781,0.00004856,-0.00002918, 0.00001894,-0.00006507,0.00001976,0.00001621,-0.00000184,-0.00000026,0 .00000128,-0.00000441,-0.00000211,-0.00000061,-0.00000037,0.00000056,- 0.00000160,0.00000136,0.00000535,0.00000138,-0.00000244,-0.00000686,-0 .00000088,0.00000484,0.00000100,0.00001607,-0.00000096,0.00000742,-0.0 0000245,-0.00000969,-0.00000566,-0.00000171,-0.00009472,-0.00016946,0. 00007855,0.00002457,-0.00145833,0.00439777,0.01026740,-0.01563925,0.00 263667,-0.10394913,0.10622549,-0.01113097,-0.00715150,0.02721548,-0.00 672233,-0.00360612,0.00074060,0.00490639,-0.00081940,-0.00064997,0.000 52844,-0.00009606,-0.00010346,-0.00052496,-0.00044327,0.00151390,-0.00 020809,0.00025388,-0.00105112,-0.00156261,0.10486237,-0.00003600,-0.00 009565,-0.00025983,0.00125169,-0.00047017,-0.00024205,-0.00034477,0.00 003507,0.00015729,0.00026723,0.00001051,-0.00019487,-0.00020245,-0.000 02339,0.00019719,-0.00001738,-0.00001419,0.00003386,-0.00001285,-0.000 00328,-0.00000695,-0.00001254,-0.00001794,0.00000603,0.00000432,0.0000 2197,0.00000199,-0.00001952,-0.00001569,0.00003167,0.00001231,-0.00000 482,0.00000618,-0.00001666,0.00001143,0.00001107,-0.00001462,-0.000002 89,-0.00000840,-0.00015475,-0.00025298,0.00018659,-0.00221410,-0.00010 628,0.00446419,0.01056639,-0.01550002,0.00229650,0.10620949,-0.2792787 1,0.04975862,0.00067032,-0.00238264,0.00170624,0.00188705,0.00228386,0 .00100174,-0.00066333,0.00047287,0.00003197,-0.00012600,-0.00021852,-0 .00038215,0.00002460,-0.00017325,0.00020602,-0.00040826,0.00026382,-0. 00150945,-0.11578291,0.29503558,0.00003705,0.00007502,0.00010617,-0.00 052583,0.00068321,0.00031740,0.00003344,-0.00007306,0.00000760,-0.0000 8922,-0.00000224,0.00009549,0.00003119,-0.00002067,-0.00008255,0.00000 983,0.00000307,-0.00000993,0.00000114,0.00000048,0.00000162,0.00000491 ,0.00000599,-0.00000389,-0.00000020,-0.00001444,-0.00000064,0.00001841 ,0.00001874,-0.00001129,-0.00000802,-0.00000130,-0.00000710,0.00000639 ,-0.00000816,-0.00000582,0.00000210,0.00000250,0.00000267,0.00015974,0 .00020231,-0.00027656,0.00462671,0.00356923,0.00350230,-0.00856300,0.0 1543779,0.00005525,-0.01125099,0.04995368,-0.05110387,0.00454513,-0.01 152817,0.00497740,0.00447622,0.00160613,0.00405238,0.00043801,-0.00007 752,-0.00048522,-0.00054023,-0.00037002,-0.00083405,0.00037782,-0.0005 2263,0.00035940,-0.00183594,-0.00118225,-0.00241227,0.00956913,-0.0560 5057,0.04437396,0.00031389,0.00078348,0.00019781,-0.00206594,-0.001064 03,-0.00049887,0.00015480,-0.00275532,0.00058556,0.00025869,0.00009564 ,-0.00008664,-0.00007046,-0.00014453,-0.00011833,-0.00000646,0.0000037 1,0.00000117,-0.00000371,-0.00000579,-0.00000380,-0.00000785,0.0000013 5,0.00000467,0.00000036,0.00000277,0.00000256,0.00006118,0.00008741,0. 00009536,0.00000318,-0.00005219,0.00001082,-0.00002198,0.00001507,-0.0 0001680,-0.00007122,-0.00005986,-0.00002257,-0.00005211,0.00007429,-0. 00013533,-0.00876408,0.00271565,0.00453370,-0.29287057,0.05753174,0.09 821034,-0.00948575,0.00459846,0.00383181,0.00164266,-0.00168208,0.0032 4810,0.00050646,-0.00018470,-0.00031622,0.00160867,0.00288239,0.000916 77,-0.00037050,0.00000828,0.00042277,-0.00026809,-0.00015708,-0.000378 15,-0.00048408,0.00031698,0.00022208,0.00013747,-0.00083738,-0.0015270 9,0.30991698,0.00017218,0.00008139,0.00001535,0.00167779,0.00000191,-0 .00162273,-0.00074798,0.00012236,-0.00024148,-0.00083352,-0.00018754,0 .00145081,-0.00036347,0.00001273,-0.00044334,0.00010484,0.00006526,-0. 00028182,-0.00001281,-0.00001406,0.00001112,0.00008089,0.00011373,-0.0 0001932,-0.00001408,-0.00001466,0.00001291,-0.00000800,-0.00008873,-0. 00004030,-0.00003929,0.00007184,0.00012266,0.00004998,0.00002509,-0.00 004656,-0.00004915,-0.00000609,0.00001615,-0.00037366,0.00018741,-0.00 011846,0.02663152,-0.00102032,-0.01116833,0.05564015,-0.06794477,-0.01 290167,-0.02104914,0.00852565,0.00760887,-0.00075775,-0.00188461,0.004 34200,-0.00022625,-0.00097338,0.00038514,0.00194748,-0.00445391,0.0034 9769,0.00154538,-0.00023810,-0.00052326,-0.00016854,0.00000214,-0.0004 5118,-0.00104052,0.00030364,0.00047041,-0.00033344,0.00040802,-0.00167 828,-0.06180463,0.06677263,0.00036388,0.00071915,0.00015386,-0.0007791 8,-0.00078342,-0.00282565,-0.00011057,0.00045555,-0.00069315,-0.000163 81,0.00034390,-0.00002559,0.00009029,-0.00015031,-0.00038740,0.0000505 0,-0.00003025,0.00000760,-0.00001947,-0.00000137,0.00000050,-0.0000136 8,-0.00000444,-0.00000779,0.00000086,-0.00001627,-0.00000029,0.0001824 2,0.00022840,0.00016117,0.00005086,-0.00010473,-0.00020931,-0.00005222 ,-0.00006756,-0.00002697,-0.00004814,-0.00002206,-0.00001654,-0.000204 87,-0.00027031,0.00028511,-0.00516395,-0.00026049,0.00640210,0.0967196 8,-0.01269572,-0.07822498,0.01528712,-0.00499030,-0.00271627,0.0031842 6,0.00486763,0.00374623,-0.00033860,0.00045342,-0.00027798,0.00154115, 0.00268167,0.00440228,-0.00016201,0.00035581,0.00039836,-0.00041725,-0 .00043145,-0.00087123,0.00086029,-0.00018829,-0.00005575,-0.00193577,- 0.00145114,-0.00255663,-0.10881579,0.01159690,0.07367144,-0.05226271,0 .01528414,0.00149808,0.00075895,-0.00149159,-0.00164433,0.00178862,0.0 0065660,-0.00079585,0.00301115,-0.00362597,0.00279931,-0.01218086,-0.0 3557402,-0.00163609,-0.00102496,0.00039678,-0.00076517,-0.00038691,-0. 00031930,-0.00022547,0.00012900,0.00009186,0.00003534,0.00003454,0.000 14587,0.00007669,-0.00015617,-0.00000649,0.00012694,-0.00043124,0.0003 7933,0.00008543,0.00009403,-0.00000053,-0.00002988,0.00006157,0.000235 05,0.00004958,0.00043301,0.00002385,0.00022113,0.00006845,0.00028186,0 .00015691,0.00010134,-0.00008349,0.00008459,0.00003007,0.00001902,0.00 001486,-0.00004616,0.00004011,-0.00000016,-0.00004184,-0.00007162,0.00 004588,0.00015932,0.00012414,-0.00000515,0.00000792,-0.00001319,-0.000 04287,-0.00000372,-0.00000831,-0.00000859,-0.00000768,-0.00000325,-0.0 0000406,0.00000095,-0.00000154,0.00000112,-0.00005344,-0.00001510,-0.0 0009541,0.06453745,0.01718768,-0.27687860,-0.05999606,0.00153082,-0.00 434501,-0.00200291,-0.00034683,0.00139717,-0.00033714,0.00245512,-0.00 215445,0.00305097,-0.01694328,-0.01371714,0.00331696,-0.00069656,0.000 26488,-0.00066374,-0.00024619,-0.00026841,-0.00009132,0.00010925,0.000 07099,0.00001543,0.00003516,0.00016440,0.00010621,-0.00049243,-0.00048 871,-0.00086762,0.00009530,0.00038597,0.00006204,0.00015754,0.00011863 ,0.00004945,-0.00024742,0.00027945,0.00007294,-0.00024467,0.00078530,- 0.00018666,-0.00060182,0.00069164,0.00085903,0.00023268,0.00029018,0.0 0001981,0.00003781,0.00014338,-0.00001054,-0.00003814,0.00012766,-0.00 003560,-0.00010097,-0.00011749,0.00008534,0.00060354,0.00017647,-0.000 06958,-0.00006785,0.00002317,0.00000797,-0.00001851,-0.00001093,-0.000 02378,-0.00001809,-0.00000240,-0.00000109,0.00000990,0.00001717,-0.000 00953,-0.00021435,0.00009287,-0.00009491,-0.00565052,0.30558943,0.0008 0727,-0.05980660,-0.06449778,0.00451172,-0.03273201,-0.01441993,0.0004 7358,0.00189129,0.00258014,-0.00099697,0.00108535,-0.00138445,0.005023 06,0.01621898,0.00603263,0.00043364,-0.00025355,0.00049184,0.00012794, 0.00014710,0.00011053,-0.00010432,-0.00004094,0.00000467,-0.00004192,0 .00007912,-0.00004213,0.00002836,-0.00018106,0.00009763,0.00001994,-0. 00002804,0.00011501,-0.00000665,0.00005983,0.00000833,0.00006690,-0.00 003077,-0.00005000,-0.00194564,-0.00065322,-0.00588953,-0.00111396,-0. 00198679,0.00182458,0.00013045,0.00009245,0.00040501,0.00042852,0.0005 2353,-0.00025629,-0.00045678,0.00034590,0.00002986,-0.00009423,-0.0005 1929,0.00023360,0.00087107,0.00027289,-0.00018460,-0.00016540,0.000033 49,0.00001743,0.00001126,0.00001475,-0.00000350,-0.00003561,0.00000837 ,-0.00000962,0.00001499,0.00000953,-0.00003946,-0.00031477,0.00004905, -0.00033707,-0.00218149,0.05977008,0.07172373,-0.15430258,0.04217412,- 0.03154370,-0.00568533,0.00065181,-0.01661902,0.00420029,0.00177692,0. 00189228,-0.00353371,-0.00078654,0.00539331,-0.03911019,0.00325062,-0. 01228405,-0.00013626,0.00011149,-0.00033732,-0.00004707,-0.00009162,-0 .00001477,0.00012465,0.00007074,-0.00007523,-0.00001267,-0.00009909,0. 00013740,-0.00065082,0.00006190,-0.00121616,-0.00007401,0.00020435,0.0 0009261,0.00018909,-0.00006425,-0.00008112,-0.00026082,0.00035336,0.00 013271,0.00053532,0.00064416,0.00213465,0.00007105,0.00013889,-0.00024 886,-0.00017531,0.00011703,0.00023155,-0.00021478,0.00004727,0.0001048 9,0.00004720,-0.00028855,0.00007532,-0.00010090,0.00017009,-0.00014272 ,0.00031044,-0.00080396,0.00041074,0.00000247,0.00023486,0.00021151,-0 .00007880,-0.00002170,0.00008319,-0.00002806,-0.00001519,0.00002923,-0 .00001407,-0.00006569,0.00001750,-0.00005538,0.00014142,-0.00004804,-0 .00097197,0.00262516,-0.00431153,0.61141823,0.04375866,-0.12055281,0.0 2325924,0.00088257,0.00105663,0.00364229,-0.00216482,0.00082471,0.0000 1348,-0.00265500,-0.00123621,0.00148557,-0.01583151,0.00911058,-0.0097 7498,-0.00055259,0.00044890,-0.00049402,-0.00011372,-0.00031866,-0.000 06427,0.00000662,0.00000511,0.00004196,0.00004394,-0.00004520,-0.00001 162,-0.00070104,-0.00027373,-0.00074497,-0.00003336,0.00016998,0.00005 408,0.00004905,0.00004448,0.00004201,-0.00023523,0.00030652,0.00012546 ,-0.00092357,0.00068126,-0.00115565,-0.00026429,0.00007333,-0.00042701 ,0.00019004,-0.00014649,0.00018833,0.00025805,0.00018023,-0.00006243,- 0.00011417,0.00023354,-0.00003566,-0.00001196,-0.00021214,0.00012678,0 .00016404,0.00034748,-0.00018298,0.00007133,-0.00000998,0.00000236,0.0 0001912,0.00000522,-0.00003042,-0.00000899,0.00000018,-0.00001333,-0.0 0000277,0.00002297,-0.00003294,-0.00014747,-0.00002563,-0.00012995,0.0 2653390,-0.01428569,0.01500833,0.05176527,0.65517243,-0.04434206,0.022 23216,-0.08866347,-0.02468804,0.01323224,-0.00868690,-0.00595874,-0.00 077253,-0.00394278,0.00042117,0.00181309,-0.00590265,0.01341065,-0.003 04757,0.00782168,0.00033639,-0.00028438,0.00061006,0.00012623,0.000244 78,0.00005388,-0.00005487,-0.00012629,-0.00001629,-0.00000209,0.000025 57,0.00001579,-0.00007699,-0.00012326,0.00050147,-0.00010516,0.0000736 1,-0.00000740,-0.00003322,0.00012387,0.00007936,0.00018357,-0.00020292 ,0.00003571,-0.00005282,0.00064818,0.00136758,0.00023132,-0.00039176,- 0.00054645,0.00010728,0.00023162,0.00004454,-0.00018490,-0.00006921,0. 00009380,0.00014777,-0.00015205,0.00000154,-0.00002342,0.00022323,-0.0 0012430,0.00001689,-0.00012433,-0.00034740,-0.00010499,0.00026627,-0.0 0021618,-0.00001623,0.00000163,0.00001435,-0.00000289,0.00000772,0.000 01523,-0.00002200,-0.00001743,-0.00000754,-0.00007128,0.00000412,-0.00 002993,0.00438514,-0.00339462,0.00358494,0.12255770,-0.09883068,0.2309 8792,0.00101414,0.02991768,-0.00731949,-0.00062935,0.00201159,0.002709 50,-0.00139572,-0.00059424,-0.00112169,0.00100775,0.00137062,-0.000100 59,0.00044602,0.00013406,-0.00096167,-0.00011109,0.00009894,0.00016440 ,0.00006297,-0.00012812,-0.00000128,-0.00013820,-0.00003464,0.00005285 ,-0.00001554,-0.00008149,-0.00030187,-0.00011384,-0.00003921,-0.000073 98,0.00007647,-0.00015111,-0.00003773,-0.00006485,0.00000276,0.0000512 5,-0.00004714,-0.00000182,-0.00000982,0.00013541,-0.00027498,-0.000062 67,-0.00018020,-0.00013165,-0.00011631,0.00003580,0.00004583,-0.000119 36,0.00000416,-0.00005098,0.00001426,0.00004676,0.00004197,-0.00004034 ,0.00003020,0.00002535,0.00001704,-0.00002383,0.00010152,-0.00000820,0 .00001871,-0.00007335,-0.00000649,0.00002793,0.00000288,-0.00002058,0. 00001025,0.00000869,-0.00001227,0.00000168,0.00002642,-0.00000448,0.00 004522,-0.00006235,0.00004259,-0.00455052,0.00251982,-0.00206094,-0.12 195338,-0.03237072,-0.01081851,0.69766895,0.01318610,-0.01068900,0.005 52041,-0.00054518,-0.00063843,-0.00231736,-0.00053818,-0.00001772,0.00 047703,-0.00084973,0.00033571,-0.00054636,-0.00156232,-0.00434438,0.00 161319,-0.00012679,0.00016487,0.00014477,0.00005898,-0.00009715,0.0000 1143,-0.00009452,-0.00001063,0.00001358,0.00001637,-0.00010422,-0.0002 4765,-0.00004652,-0.00004387,0.00002445,0.00000610,-0.00002580,-0.0000 0976,-0.00000606,0.00001237,0.00001259,0.00002191,0.00001150,0.0000057 9,0.00004614,0.00021403,0.00003613,-0.00004320,-0.00024096,0.00021066, 0.00000978,-0.00006002,0.00003193,-0.00003189,0.00002866,-0.00000814,0 .00001670,0.00001425,0.00001752,-0.00011702,0.00004219,-0.00001114,0.0 0011722,-0.00025900,-0.00005092,-0.00010128,0.00018334,0.00016592,0.00 000610,-0.00000634,-0.00001610,-0.00000271,0.00002082,-0.00000309,-0.0 0000714,0.00000572,-0.00000850,-0.00000800,0.00005086,0.00001017,0.000 28289,0.00013844,-0.00014988,0.02568385,-0.30693689,0.06367703,0.05790 880,0.65619829,-0.00117907,0.01305232,-0.00116040,-0.00025680,0.000484 53,0.00064479,-0.00038440,0.00012019,-0.00034463,0.00049204,0.00004965 ,0.00002624,-0.00029396,-0.00036923,0.00087830,0.00008151,-0.00008728, -0.00009882,-0.00002992,0.00001133,0.00001573,-0.00006057,0.00000064,0 .00004832,-0.00001861,0.00008661,0.00004151,0.00002080,0.00001478,-0.0 0004700,0.00000520,-0.00000724,-0.00001609,-0.00002752,-0.00000662,0.0 0001900,-0.00001697,0.00001180,-0.00000635,-0.00001058,0.00007671,0.00 044666,-0.00021951,0.00014647,0.00014396,0.00005270,0.00006053,-0.0001 1906,-0.00002804,0.00000322,0.00001128,0.00002707,0.00001387,-0.000016 63,-0.00000796,0.00004016,0.00001961,0.00010343,-0.00004647,0.00000365 ,-0.00006996,-0.00003169,-0.00001441,0.00001490,-0.00000133,-0.0000100 1,0.00000249,0.00000907,-0.00001177,0.00000397,0.00002104,-0.00000574, 0.00000435,-0.00003003,0.00002695,-0.00114914,0.00017523,0.00020306,-0 .02295429,0.04796295,-0.08256419,0.14342094,-0.10681189,0.19827941,0.0 0247804,-0.00168371,-0.00068800,-0.00047304,-0.00026268,-0.00056781,-0 .00002501,-0.00032085,-0.00001023,-0.00013491,-0.00013258,0.00005085,- 0.00037255,0.00076582,0.00040344,0.00000529,-0.00001658,-0.00003102,-0 .00001095,0.00003077,-0.00000540,0.00003592,-0.00000586,-0.00001149,-0 .00002115,0.00000992,0.00005672,0.00002366,0.00000555,0.00002058,-0.00 000845,0.00001412,0.00000254,0.00000166,0.00000015,-0.00000760,0.00000 781,-0.00000630,-0.00000110,-0.00011890,-0.00010783,-0.00063237,-0.000 00272,-0.00035361,0.00024601,-0.00001744,0.00000885,0.00003226,-0.0000 4105,-0.00001235,0.00002235,0.00003257,-0.00003328,0.00001173,-0.00000 724,0.00001922,-0.00003865,-0.00000960,0.00000347,0.00006656,-0.000002 79,0.00008538,-0.00001518,0.00000326,0.00000219,-0.00000645,0.00000260 ,0.00000289,-0.00000236,-0.00000503,-0.00000557,-0.00000186,-0.0000010 7,0.00001302,-0.00000099,0.00069369,-0.00082423,-0.00024173,0.02973893 ,0.07600420,-0.00898166,-0.27842367,0.04022963,-0.07137804,0.63769066, -0.00293504,-0.00534209,0.00138701,-0.00000624,-0.00046418,-0.00028877 ,0.00007869,0.00037882,-0.00010877,0.00041732,-0.00018408,0.00046845,- 0.00114189,0.00173457,-0.00055216,0.00003375,-0.00009529,-0.00010940,- 0.00005347,0.00004506,-0.00001044,0.00004048,0.00001174,0.00000042,0.0 0000993,0.00007159,0.00012450,-0.00005318,0.00000137,-0.00007554,-0.00 000524,0.00002927,0.00001222,0.00001281,-0.00000156,0.00000330,-0.0000 3510,0.00002968,-0.00000255,0.00003646,0.00012376,0.00030761,-0.000136 31,0.00001435,0.00004915,0.00003080,0.00005439,0.00000217,-0.00001137, 0.00001990,0.00000895,0.00001791,0.00000900,-0.00000889,0.00000351,0.0 0004521,-0.00000165,0.00011875,-0.00006738,0.00006064,-0.00002902,-0.0 0002799,0.00001424,0.00000339,-0.00000533,-0.00000429,0.00000289,0.000 01112,-0.00001238,-0.00000117,0.00000883,-0.00000745,-0.00001672,-0.00 001020,-0.00001197,0.00103537,-0.00034849,0.00042024,0.02970624,-0.016 94701,0.01445908,0.10319092,-0.16401498,0.05260623,0.02997656,0.714341 57,-0.00035106,0.00292263,0.00631901,0.00104055,-0.00070324,-0.0003781 7,0.00036111,-0.00001369,0.00063479,-0.00035079,-0.00028538,-0.0000699 2,-0.00011799,-0.00004424,0.00019589,0.00002397,0.00000598,-0.00004166 ,0.00000374,-0.00001128,0.00000991,-0.00001379,0.00000607,-0.00000035, -0.00000328,-0.00000323,0.00000290,0.00005269,0.00002948,0.00004518,0. 00000714,-0.00001076,-0.00000201,-0.00000990,-0.00000708,-0.00000618,0 .00001585,-0.00002116,0.00000717,-0.00005124,-0.00000665,-0.00008747,- 0.00003724,0.00000539,0.00004696,-0.00000445,-0.00001805,0.00000565,-0 .00001340,0.00000208,-0.00000633,-0.00000497,-0.00001227,0.00000883,-0 .00000692,0.00000324,-0.00001812,0.00000997,-0.00001946,0.00007554,-0. 00000265,-0.00000294,-0.00003231,-0.00000282,-0.00000309,0.00000231,-0 .00000025,0.00000007,0.00000124,0.00000068,-0.00000107,0.00000181,0.00 000626,0.00001341,0.00000153,-0.00079324,0.00023705,-0.00054331,-0.000 06827,0.02662934,0.00006258,-0.08591387,0.03513051,-0.09176173,0.13566 152,-0.12628874,0.19840434,-0.00038379,-0.00086490,-0.00030242,-0.0004 1817,0.00039428,0.00073521,-0.00026960,0.00019214,-0.00047614,0.000488 83,0.00007687,0.00030647,-0.00057026,0.00019951,-0.00043815,-0.0000310 3,0.00000283,-0.00004109,-0.00002164,-0.00001450,-0.00000872,-0.000005 49,-0.00000324,0.00000909,0.00001223,0.00002121,0.00001544,-0.00005085 ,-0.00000820,-0.00006743,0.00001134,-0.00000530,-0.00000089,-0.0000095 3,-0.00000154,0.00001196,-0.00002918,0.00002366,-0.00000100,0.00006487 ,-0.00001629,0.00027855,-0.00009925,-0.00003149,-0.00004669,0.00005510 ,0.00000866,-0.00005129,0.00002467,-0.00001501,0.00000548,0.00000385,0 .00004095,-0.00001210,0.00003032,-0.00002861,0.00004960,-0.00003978,0. 00015714,-0.00007535,-0.00002263,-0.00005588,-0.00002547,0.00001622,0. 00000694,-0.00002988,0.00000408,0.00000078,-0.00001347,0.00000469,0.00 000740,-0.00000564,0.00000685,-0.00003349,0.00000483,-0.00005786,0.000 17766,0.00008895,-0.01456006,-0.02848425,0.00404386,-0.05334806,0.0175 9703,-0.02085348,-0.26865584,-0.13139531,-0.02867712,0.68579569,-0.000 52291,-0.00195897,0.00093156,-0.00009527,0.00032876,-0.00042025,0.0001 9250,0.00030894,-0.00000836,-0.00011789,-0.00003962,-0.00005156,0.0003 1192,-0.00004101,-0.00058858,0.00001288,-0.00000040,0.00001324,0.00000 208,-0.00000029,0.00000405,-0.00000042,0.00000589,-0.00000382,0.000004 64,0.00000023,-0.00000584,-0.00000364,-0.00000490,-0.00002549,-0.00000 592,0.00001347,0.00000418,0.00001006,-0.00000023,-0.00000134,-0.000000 73,0.00000286,0.00000405,0.00003959,0.00012797,0.00049424,0.00009921,0 .00033156,-0.00025196,-0.00001817,0.00000030,0.00000704,0.00003326,0.0 0001695,-0.00002004,-0.00004664,0.00001140,-0.00000070,0.00000573,-0.0 0002874,0.00003153,-0.00005423,-0.00004891,-0.00009763,0.00007291,-0.0 0002937,0.00003841,-0.00001532,-0.00000978,0.00002579,-0.00000383,-0.0 0000372,0.00000856,0.00000086,-0.00000176,0.00000485,-0.00000941,0.000 00425,-0.00000757,0.00003233,0.00054834,0.00037362,-0.02839836,-0.0546 2695,0.00176014,-0.02891900,0.06196307,-0.02030441,-0.06878320,-0.1905 7888,0.01110008,0.00408496,0.66175367,0.00026911,-0.00006923,-0.001163 65,-0.00020882,0.00012610,0.00033766,-0.00019824,-0.00003585,-0.000171 06,0.00023310,0.00007499,0.00004217,-0.00014811,0.00004659,0.00002559, -0.00001802,0.00000367,-0.00000302,-0.00000318,-0.00000362,-0.00000473 ,-0.00000028,-0.00000598,0.00000390,-0.00000730,0.00000164,-0.00000709 ,-0.00001501,-0.00000106,-0.00000767,0.00000310,-0.00000445,-0.0000030 7,-0.00000862,-0.00000084,0.00000590,-0.00000634,0.00000522,-0.0000000 6,0.00000178,-0.00003544,-0.00008098,-0.00003240,-0.00007343,0.0000494 9,0.00000953,0.00002876,-0.00001245,-0.00001315,-0.00000958,0.00001118 ,0.00001232,-0.00000929,-0.00000365,0.00003059,0.00001829,-0.00000872, -0.00000471,0.00003532,0.00004286,0.00000372,-0.00002120,-0.00002478,0 .00000102,-0.00000072,-0.00000076,0.00000406,0.00000209,-0.00000640,-0 .00000072,0.00000287,-0.00000207,0.00000248,-0.00000883,0.00000186,0.0 0010200,-0.00009870,0.00006493,0.00385877,0.00292729,-0.00610059,-0.01 043868,-0.00795515,0.00574476,-0.04350609,-0.00714660,-0.07087588,0.15 690232,-0.11916684,0.20125984,-0.00046459,-0.00532126,0.00021799,-0.00 060349,0.00033127,-0.00044068,0.00004024,0.00027053,-0.00020802,-0.000 12128,-0.00007816,0.00018427,-0.00038103,0.00055419,-0.00107511,-0.000 01123,0.00000171,-0.00004457,-0.00001714,-0.00000521,-0.00000103,0.000 01596,0.00000960,-0.00000415,0.00000430,0.00000902,0.00002794,-0.00005 554,-0.00000033,-0.00009627,-0.00000205,0.00001912,0.00000680,0.000012 40,-0.00000335,-0.00000351,-0.00003000,0.00002467,0.00001743,-0.000031 42,0.00013580,0.00035709,-0.00006125,0.00011482,-0.00008958,-0.0000035 6,0.00009012,-0.00000655,0.00001670,-0.00001424,-0.00000370,-0.0000136 9,0.00001210,-0.00003429,0.00014728,-0.00000778,-0.00000270,-0.0000476 7,0.00021472,0.00001983,0.00000577,-0.00021567,-0.00014279,-0.00001175 ,0.00001622,0.00001642,-0.00000182,-0.00002909,0.00002079,0.00001154,- 0.00001109,0.00000671,0.00000051,-0.00003074,-0.00000963,0.00001340,0. 00052867,0.00034703,-0.05274429,-0.02899174,-0.01083030,-0.01862370,0. 02740009,-0.00906044,0.03469553,-0.02384028,0.01339943,-0.12484572,-0. 03067097,-0.01187800,0.68224242,-0.00314961,-0.00147339,0.00058804,0.0 0072419,-0.00038390,0.00031613,0.00019455,-0.00029454,0.00031313,-0.00 034847,-0.00003787,0.00032186,-0.00125227,0.00041688,-0.00016444,-0.00 001532,0.00002817,-0.00003050,-0.00000591,-0.00001610,-0.00000374,0.00 001153,0.00000407,-0.00000294,-0.00000439,-0.00001278,0.00000742,-0.00 004919,-0.00000392,-0.00006976,-0.00000142,0.00001019,0.00000360,0.000 00724,-0.00000400,-0.00001070,-0.00002495,0.00002885,0.00001424,-0.000 05297,-0.00006757,-0.00043292,-0.00003940,-0.00022924,0.00024167,-0.00 002784,0.00007296,0.00004747,-0.00003041,0.00003098,0.00001211,0.00004 345,-0.00000989,-0.00000641,0.00001901,0.00005869,-0.00007999,0.000151 78,-0.00010915,0.00009814,-0.00004027,0.00013227,0.00002329,-0.0000083 7,0.00000430,0.00000664,-0.00000373,-0.00000730,0.00000694,-0.00000438 ,-0.00000376,-0.00000649,-0.00001080,-0.00000310,-0.00000553,-0.000115 43,-0.00005659,-0.00012743,0.01680626,0.06159702,-0.00743409,0.0275916 5,-0.04516832,0.01598897,-0.07083750,-0.03369976,-0.01113890,0.0321359 0,-0.32846306,0.06955722,0.06275538,0.67529999,0.00017774,-0.00073683, 0.00773504,0.00055532,-0.00010296,-0.00046831,0.00056310,0.00018195,0. 00011401,0.00000938,-0.00028588,0.00069628,-0.00136822,0.00027719,-0.0 0089854,-0.00004644,0.00004144,-0.00008453,-0.00001689,-0.00002865,-0. 00001237,0.00000813,0.00001297,0.00000079,0.00001061,0.00000130,0.0000 1460,-0.00002824,-0.00000810,-0.00008990,0.00000461,0.00001275,0.00000 042,0.00000796,-0.00000979,-0.00000258,-0.00002363,0.00002836,0.000003 53,0.00000421,0.00004272,0.00017320,0.00006660,0.00015016,-0.00014599, -0.00000316,-0.00004649,0.00002300,0.00002749,0.00001498,-0.00002882,- 0.00005965,0.00000739,0.00001803,-0.00001592,-0.00007962,-0.00002274,- 0.00009154,0.00004621,-0.00008662,0.00006734,0.00002755,0.00007253,-0. 00001201,-0.00000477,0.00002931,0.00000431,0.00000107,0.00000780,-0.00 000173,0.00000064,0.00000338,-0.00000683,0.00000771,-0.00000236,0.0002 5918,0.00093494,-0.00015352,-0.02186201,-0.02044233,0.00437245,-0.0091 1525,0.01598998,-0.01338197,0.02325734,0.00226987,0.01382386,-0.025807 17,0.05137940,-0.07884622,0.14274891,-0.10237780,0.19329227,-0.0261659 3,-0.00982821,-0.00778740,0.00009180,-0.00015904,0.00285108,-0.0002893 2,-0.00062712,-0.00012638,-0.00018762,-0.00019541,0.00102965,-0.003363 52,0.00074041,-0.00213252,-0.00021069,0.00014716,-0.00017019,-0.000038 83,-0.00012027,-0.00003243,-0.00000313,0.00000049,0.00001762,0.0000108 9,-0.00003449,-0.00003006,-0.00015329,-0.00001722,-0.00020248,0.000015 95,-0.00000895,0.00000483,-0.00000622,-0.00000777,0.00000962,-0.000076 16,0.00007002,0.00002496,0.00014135,-0.00055498,-0.00097307,-0.0000193 2,-0.00035628,-0.00004202,0.00000442,-0.00001699,-0.00007683,0.0000058 1,-0.00006721,0.00002246,0.00002519,0.00005243,-0.00000679,0.00006513, -0.00004830,0.00002594,-0.00016532,0.00028586,-0.00007111,0.00004157,- 0.00008125,-0.00011860,0.00002559,0.00000145,-0.00003335,0.00000666,-0 .00000186,-0.00001559,0.00000114,0.00000930,0.00000069,0.00001740,-0.0 0003564,0.00000527,0.00102339,-0.00256321,0.00050495,-0.25513930,-0.06 350208,-0.03945614,0.03433261,-0.06846228,0.02134087,-0.06447103,-0.00 519934,-0.01526296,0.03003065,0.07646850,-0.01029839,-0.27677123,0.040 10678,-0.07000453,0.63645030,0.00676803,0.01272708,-0.00020738,0.00109 835,-0.00022520,0.00026444,0.00073775,-0.00017104,0.00076345,-0.000069 10,0.00009520,-0.00129278,0.00570650,-0.00053763,0.00269081,0.00021756 ,-0.00015194,0.00017671,0.00006241,0.00014260,0.00005299,0.00001308,-0 .00000839,-0.00003036,-0.00003340,0.00001215,0.00002751,0.00029221,0.0 0006952,0.00033788,-0.00003710,-0.00000001,-0.00001458,-0.00000569,-0. 00000101,-0.00002020,0.00014587,-0.00013576,-0.00002538,-0.00004754,-0 .00008500,-0.00006591,0.00060964,0.00053659,-0.00035294,-0.00000794,-0 .00030813,-0.00006477,0.00002474,-0.00010053,-0.00001978,-0.00011690,- 0.00008471,0.00007690,-0.00011599,-0.00021786,0.00012100,-0.00052116,0 .00019241,-0.00024572,0.00009614,-0.00013014,-0.00010449,-0.00000584,0 .00000940,0.00003009,0.00000262,-0.00000432,0.00001539,0.00000485,-0.0 0001998,0.00002752,0.00003560,0.00008258,0.00001694,0.00178159,0.00048 243,0.00040753,-0.12497180,-0.18781853,-0.00897145,-0.02418570,-0.0326 5088,0.00244405,-0.00405447,-0.00197920,-0.00222446,0.02940303,-0.0173 6790,0.01349758,0.10286625,-0.16353126,0.05186326,0.01792361,0.7117810 1,-0.01139335,-0.00619700,0.00128293,0.00034741,0.00036395,-0.00076007 ,-0.00044275,-0.00003191,0.00014707,0.00020085,0.00002856,0.00038348,- 0.00070563,0.00091078,-0.00063517,-0.00006962,0.00003193,-0.00002005,- 0.00000981,-0.00003236,-0.00000171,-0.00000775,-0.00000906,0.00001207, -0.00000923,0.00001142,-0.00002782,-0.00007412,-0.00000578,-0.00007868 ,0.00001303,-0.00000182,-0.00001517,-0.00001113,-0.00001034,0.00000726 ,-0.00001981,0.00003745,0.00001640,-0.00005975,0.00008930,0.00009484,- 0.00043824,-0.00028338,-0.00020699,0.00002770,-0.00002332,0.00002423,- 0.00006634,0.00006235,0.00009294,0.00011911,-0.00007314,0.00001350,-0. 00009302,0.00010818,-0.00008957,0.00011349,-0.00032794,-0.00043210,-0. 00014343,0.00026825,-0.00011698,0.00000308,-0.00000183,0.00001216,-0.0 0000069,0.00002098,-0.00001701,-0.00001601,0.00001688,-0.00002701,-0.0 0001781,0.00001568,0.00000481,-0.00065812,-0.00001934,0.00010860,-0.02 738121,0.00758146,-0.07261523,0.01192294,-0.00962016,0.01396199,-0.014 41420,-0.00247141,-0.01109495,-0.00015607,0.02640075,0.00110987,-0.084 06168,0.03402997,-0.09056713,0.13966624,-0.12019507,0.19802661,0.00068 374,-0.00227571,0.00127635,-0.00007857,0.00000240,-0.00016012,0.000078 99,0.00003692,0.00007279,-0.00018887,-0.00007891,-0.00011318,0.0004354 7,0.00072459,-0.00004444,0.00002659,-0.00001574,0.00001053,0.00000764, 0.00002061,0.00000865,0.00000976,0.00000087,-0.00000700,-0.00000402,0. 00000699,0.00001757,0.00001224,-0.00002225,0.00000947,-0.00001174,0.00 002537,0.00000185,0.00000543,0.00000373,-0.00000601,0.00001565,0.00000 046,0.00000388,0.00003098,0.00006258,0.00013228,0.00003132,-0.00004652 ,-0.00007486,-0.00001358,0.00006304,0.00007319,0.00001328,0.00004920,- 0.00001227,-0.00001450,-0.00005252,0.00000486,-0.00004271,-0.00002244, -0.00003828,0.00005797,-0.00004645,-0.00001929,-0.00000652,0.00004545, 0.00003179,-0.00002023,0.00000740,0.00004201,-0.00000380,-0.00000571,0 .00001800,-0.00000293,-0.00000817,0.00000036,-0.00002369,0.00001245,-0 .00001700,-0.00040825,0.00090043,0.00009131,0.00480967,-0.02589092,0.0 0605504,-0.00399210,-0.00248721,-0.00234430,-0.00116705,-0.00009296,-0 .00020539,-0.00401373,0.00098978,-0.00344657,0.00404313,0.02806950,-0. 00578050,-0.05948503,0.00386040,-0.00725268,0.05819289,0.00165251,-0.0 0041467,-0.00053861,-0.00044621,-0.00000439,0.00011396,-0.00005126,0.0 0007215,-0.00023349,-0.00000741,0.00008494,0.00007212,0.00016154,0.000 37971,0.00006053,0.00003862,-0.00001474,0.00001217,-0.00000093,0.00001 819,0.00000139,0.00001278,0.00000146,-0.00000573,-0.00000120,0.0000055 4,0.00002420,-0.00002009,-0.00000222,-0.00003492,-0.00000065,0.0000143 4,0.00000512,0.00000532,-0.00000176,-0.00000517,-0.00001020,0.00001137 ,0.00000541,0.00002394,0.00005541,0.00008744,-0.00011241,-0.00010325,0 .00032444,-0.00001515,0.00022870,-0.00001318,-0.00006606,-0.00004307,0 .00001788,0.00005261,-0.00003322,-0.00003664,0.00013582,0.00020669,-0. 00004639,0.00022827,-0.00009770,0.00024759,-0.00003780,-0.00008523,-0. 00006825,-0.00000923,-0.00000449,-0.00001344,-0.00000515,-0.00001527,0 .00000639,0.00000883,-0.00001138,0.00000714,0.00000785,-0.00002964,-0. 00000625,-0.00072801,0.00071023,-0.00024271,0.00213887,-0.01429038,0.0 0415817,-0.00383541,0.00033285,0.00012961,-0.00013247,0.00068027,-0.00 024354,0.00222820,0.00146056,0.00186812,-0.00197394,-0.00903224,0.0022 3650,0.00383021,-0.32253580,0.06257955,-0.00376868,0.34324108,0.000210 88,-0.00045677,-0.00367260,-0.00056015,-0.00013674,0.00029440,-0.00006 503,0.00006107,-0.00025718,-0.00000642,0.00006668,-0.00006704,0.000531 45,-0.00000678,0.00010928,0.00002108,-0.00001449,0.00000818,0.00000148 ,0.00000975,0.00000484,0.00000565,0.00000585,-0.00000523,-0.00000074,- 0.00000463,0.00000464,0.00001467,0.00001446,0.00000844,-0.00000304,-0. 00000733,0.00001542,0.00001079,0.00000621,-0.00000523,-0.00000064,-0.0 0001269,-0.00000414,0.00003122,0.00000402,-0.00003776,-0.00026078,-0.0 0007241,-0.00015185,-0.00005776,0.00013068,-0.00002717,-0.00000080,0.0 0000586,-0.00003324,0.00000292,0.00006272,-0.00002944,0.00014802,0.000 07695,0.00004627,0.00008647,-0.00004247,-0.00016541,-0.00001349,-0.000 08945,-0.00005082,-0.00001102,-0.00000309,-0.00001233,-0.00000628,-0.0 0001760,0.00000939,0.00001166,-0.00001658,0.00001113,0.00001733,-0.000 02673,-0.00000177,-0.00001427,-0.00067189,0.00019546,0.00076201,-0.003 72575,0.00378911,-0.00223861,0.00094480,0.00545777,-0.00005292,-0.0001 8928,-0.00024224,-0.00355817,0.00141135,0.00580773,0.00065331,0.010266 59,0.00018916,-0.00716987,0.06318826,-0.05101620,0.01012791,-0.0698513 8,0.04363452,0.00002579,-0.00123297,0.00019962,-0.00005078,0.00004263, 0.00018537,-0.00016410,0.00001413,-0.00015513,0.00019053,-0.00000021,0 .00024036,-0.00065663,0.00005698,-0.00033288,-0.00003480,0.00001354,-0 .00003397,-0.00001769,-0.00001624,-0.00001116,0.00000397,-0.00000136,0 .00000535,0.00000465,0.00000657,0.00000813,-0.00004487,0.00000281,-0.0 0004950,0.00001100,-0.00000494,-0.00000006,-0.00000273,-0.00000374,0.0 0000537,-0.00002571,0.00001921,0.00000180,-0.00001314,0.00001045,-0.00 001380,-0.00007408,-0.00006184,0.00004358,0.00002508,0.00000408,-0.000 02383,0.00000729,-0.00000013,0.00000219,0.00001329,0.00003154,-0.00000 690,-0.00000541,0.00000563,0.00002213,0.00002578,0.00002131,-0.0000074 0,-0.00002394,-0.00000403,0.00001518,0.00001315,-0.00000247,-0.0000256 6,0.00000292,0.00000794,-0.00001326,-0.00000079,0.00000881,-0.00000642 ,0.00000314,-0.00001793,0.00000549,-0.00003547,0.00006552,-0.00000751, -0.00223510,0.00345325,-0.00358714,0.00013153,0.00091444,-0.00003712,0 .00186169,0.00022270,-0.00153759,0.00436288,0.00228589,0.00005793,-0.2 4583498,-0.12926790,-0.03162991,-0.01778236,-0.01727333,-0.00192442,0. 00069478,0.00048744,0.00120456,0.25909090,0.00038829,0.00055996,-0.000 04583,-0.00001355,-0.00004107,0.00002356,-0.00001644,0.00000836,-0.000 02692,0.00005635,-0.00000184,-0.00001594,0.00014135,-0.00001208,0.0000 7380,0.00000611,-0.00000732,0.00000189,-0.00000270,0.00000662,-0.00000 146,0.00000376,-0.00000107,-0.00000079,-0.00000020,0.00000294,0.000007 88,0.00000653,0.00000416,0.00001015,0.00000033,-0.00000053,0.00000043, 0.00000006,-0.00000014,0.00000053,0.00000145,-0.00000339,-0.00000307,0 .00001039,-0.00000120,0.00000684,-0.00000813,-0.00000823,0.00001159,0. 00000810,-0.00000531,-0.00000983,0.00000181,-0.00000656,-0.00000199,0. 00000171,-0.00000166,-0.00000183,-0.00002065,0.00000008,0.00000727,0.0 0000383,0.00001507,-0.00000430,-0.00001405,-0.00000765,0.00000525,0.00 000570,0.00000381,-0.00000794,0.00000115,0.00000293,-0.00000004,0.0000 0158,0.00000112,0.00000095,0.00000298,-0.00000172,0.00000238,-0.000017 59,-0.00001115,-0.00001590,0.00233711,-0.00024903,0.00240896,0.0009056 0,-0.00064949,0.00027685,0.00149562,-0.00493835,0.00308886,-0.02749025 ,-0.01216322,-0.00466809,-0.12940221,-0.14715315,-0.01250202,0.0124787 2,0.01136833,0.00158402,-0.00015910,0.00072433,-0.00104590,0.14017759, 0.15239357,-0.00017356,-0.00028618,0.00029854,-0.00007179,-0.00000530, 0.00013299,0.00000557,0.00000212,-0.00006785,-0.00002261,-0.00000697,0 .00009666,-0.00033287,-0.00001649,-0.00022458,-0.00001071,0.00001056,- 0.00001434,-0.00000563,-0.00000776,-0.00000351,0.00000156,0.00000210,0 .00000053,0.00000306,-0.00000228,0.00000149,-0.00001553,-0.00000182,-0 .00002361,0.00000284,-0.00000146,0.00000417,0.00000235,0.00000075,-0.0 0000063,-0.00001109,0.00000687,0.00000069,0.00001939,-0.00002282,-0.00 000371,-0.00003889,-0.00004228,0.00002333,0.00001403,-0.00000896,-0.00 000930,0.00000640,-0.00000127,-0.00000049,0.00001362,0.00002729,-0.000 00606,-0.00000699,0.00000087,0.00002737,0.00001506,0.00003554,0.000006 64,-0.00002941,-0.00002854,-0.00000554,0.00001221,0.00000063,-0.000037 09,-0.00000198,0.00000153,-0.00000547,0.00000385,-0.00000176,-0.000001 45,0.00000652,-0.00001010,0.00000244,-0.00000129,-0.00001200,0.0000123 2,-0.00293443,0.00277125,0.00582002,0.00000062,0.00025141,-0.00040740, -0.00185776,0.00271208,0.00585598,0.00667523,0.00403394,0.00341279,-0. 03166297,-0.01272155,-0.04163931,-0.00853585,-0.00685535,0.00114675,0. 00136461,-0.00087696,-0.00331728,0.03589451,0.01218037,0.03296774,0.00 007268,-0.00001728,0.00034312,0.00004986,-0.00003148,0.00004156,-0.000 05934,0.00002377,-0.00006277,0.00018477,-0.00002589,0.00012821,-0.0002 3146,0.00014620,-0.00011436,-0.00000623,-0.00000972,-0.00002815,-0.000 01981,0.00000117,-0.00000834,0.00000828,-0.00000045,0.00000225,0.00000 216,0.00001257,0.00002283,-0.00001612,0.00000842,-0.00001601,0.0000042 8,-0.00000223,0.00000050,-0.00000129,-0.00000239,0.00000211,-0.0000166 2,0.00000853,-0.00000253,-0.00000563,0.00001473,0.00002776,-0.00003440 ,-0.00001019,0.00001427,0.00001681,-0.00000019,-0.00001409,0.00000601, -0.00000726,-0.00000077,0.00000238,0.00001062,-0.00000766,-0.00001988, -0.00000095,0.00000445,0.00000341,0.00000593,-0.00001363,-0.00000988,0 .00000832,0.00001744,0.00000905,0.00000134,-0.00000331,0.00000145,0.00 000359,-0.00000050,-0.00000036,0.00000827,-0.00000223,0.00000148,-0.00 000815,0.00000493,-0.00002306,0.00007501,-0.00001971,0.00014878,-0.000 80952,0.00035500,-0.00210064,-0.00467089,-0.00154534,-0.01750971,0.013 80531,-0.00879750,-0.25663474,0.09666978,-0.08508172,0.00315989,-0.001 53804,0.00060666,0.00198336,-0.00056242,-0.00138006,0.00006210,-0.0001 5363,-0.00004307,0.00047932,0.00063377,0.00111232,0.27068562,-0.000092 86,-0.00002372,-0.00025738,-0.00006361,-0.00000214,-0.00002785,0.00004 147,0.00001473,-0.00001128,-0.00003759,0.00000639,-0.00001652,0.000160 70,0.00011976,0.00002451,0.00001099,-0.00000845,0.00000383,0.00000248, 0.00000888,0.00000286,0.00000418,0.00000132,-0.00000268,-0.00000126,0. 00000213,0.00000762,0.00000368,-0.00000194,-0.00000174,-0.00000245,0.0 0000475,0.00000101,0.00000272,0.00000047,-0.00000175,0.00000374,-0.000 00152,0.00000141,0.00000459,0.00000516,0.00001965,0.00000319,0.0000039 0,0.00000842,-0.00001007,0.00001751,0.00000911,-0.00000406,0.00000714, 0.00000105,0.00000196,-0.00000166,-0.00000029,0.00002427,0.00000517,-0 .00000780,0.00001131,-0.00000073,0.00001631,0.00000333,-0.00001078,-0. 00001428,-0.00000539,0.00000022,0.00000359,-0.00000086,-0.00000383,0.0 0000126,0.00000048,-0.00000394,0.00000045,-0.00000240,-0.00000069,-0.0 0000347,-0.00004074,0.00004636,-0.00000150,-0.00070548,-0.00097214,-0. 00011756,-0.00345089,-0.00134214,0.00099329,-0.01598049,0.01170874,-0. 00672444,0.09662622,-0.10822621,0.04413631,0.02830400,-0.00786228,0.01 043183,-0.00178103,-0.00516563,0.00229562,0.00146055,-0.00056388,0.000 54690,-0.00010826,0.00088430,-0.00108858,-0.10430987,0.11022845,0.0001 0280,-0.00005387,-0.00101428,-0.00010607,0.00000959,0.00009432,-0.0000 9583,-0.00001895,-0.00010662,0.00008659,0.00007095,0.00003374,-0.00004 059,-0.00002427,-0.00002684,-0.00000306,-0.00000630,0.00000663,-0.0000 0527,0.00000225,-0.00000287,0.00000349,-0.00000139,-0.00000053,0.00000 259,0.00000145,0.00000411,-0.00000944,0.00000123,-0.00000849,0.0000015 8,-0.00000289,0.00000109,0.00000130,0.00000069,0.00000028,-0.00000726, 0.00000390,-0.00000297,0.00000240,-0.00000433,-0.00001990,-0.00000760, -0.00002019,0.00001780,0.00000695,0.00000015,-0.00001239,0.00000502,-0 .00000888,0.00000015,0.00000653,0.00001110,-0.00000754,-0.00001581,-0. 00000131,0.00001394,0.00000144,0.00001794,-0.00001723,-0.00001387,-0.0 0000197,0.00001059,0.00000879,0.00000424,-0.00000891,-0.00000054,0.000 00063,0.00000036,0.00000131,0.00000265,-0.00000036,0.00000237,-0.00000 635,0.00000208,-0.00002587,-0.00012989,0.00000705,0.00064168,-0.000143 36,-0.00038306,-0.00197610,0.00075374,0.00640475,-0.00172538,0.0018602 0,0.00125357,-0.08524284,0.04426492,-0.06967390,-0.00609271,0.00164817 ,0.00008811,-0.00114726,0.00257680,0.00633887,-0.00034986,0.00007645,0 .00019135,0.00127780,-0.00088536,-0.00330578,0.09372460,-0.04909745,0. 06318401,0.00077724,0.00130342,-0.00015747,0.00001701,0.00006780,0.000 19960,-0.00015064,-0.00007208,-0.00006769,0.00016273,0.00008633,0.0000 3378,-0.00011337,-0.00019524,0.00002005,-0.00002305,0.00000957,-0.0000 0856,-0.00000394,-0.00001559,-0.00000170,-0.00001393,0.00000118,0.0000 0950,0.00000440,0.00000374,-0.00002075,-0.00001646,0.00000113,-0.00001 257,0.00000820,-0.00001484,-0.00000380,-0.00000822,-0.00000020,0.00000 618,-0.00000900,0.00000478,0.00000040,-0.00000112,-0.00001802,-0.00002 758,-0.00002473,-0.00002841,0.00003372,0.00000684,0.00000568,-0.000015 83,-0.00000373,-0.00000613,0.00000169,0.00000670,0.00000416,-0.0000032 0,0.00000332,0.00000470,0.00000114,0.,0.00001166,-0.00000031,-0.000004 77,-0.00000366,0.00000048,0.00000334,0.00000007,-0.00000423,0.00000203 ,0.00000232,-0.00000311,0.00000024,0.00000308,-0.00000093,0.00000508,- 0.00000620,0.00000597,-0.00033597,0.00019744,-0.00013892,-0.00398041,0 .00112548,-0.00369312,0.00387923,0.02769740,-0.00601060,-0.05893005,0. 00219330,-0.00686712,0.00517001,-0.02685182,0.00702323,-0.00391216,-0. 00256658,-0.00247095,-0.00128019,-0.00008925,-0.00026555,0.00009394,0. 00009226,0.00035946,0.00015325,-0.00148782,0.00025673,0.00068216,0.000 75416,0.00109070,0.05708069,-0.00077740,-0.00049511,0.00001884,0.00000 408,-0.00007228,-0.00021009,0.00020224,0.00004138,0.00011926,-0.000258 49,-0.00007399,-0.00011270,0.00031710,0.00010584,0.00007002,0.00002740 ,-0.00000291,0.00002180,0.00001339,0.00001279,0.00000701,0.00000678,0. 00000274,-0.00000880,-0.00000689,-0.00000747,0.00000190,0.00002708,-0. 00000439,0.00002475,-0.00000973,0.00001451,0.00000307,0.00000826,0.000 00138,-0.00000912,0.00001762,-0.00001073,0.00000187,-0.00000281,0.0000 1177,0.00000134,0.00003784,0.00003914,-0.00002189,-0.00001842,-0.00000 102,0.00002403,0.00000046,0.00000871,-0.00000195,-0.00000219,-0.000001 75,0.00000287,0.00001320,0.00000376,-0.00000264,0.00000575,-0.00001975 ,0.00002040,0.00000551,-0.00001112,-0.00002097,-0.00000775,-0.00000284 ,-0.00000083,-0.00000592,-0.00000761,0.00000503,0.00000068,-0.00000801 ,0.00000131,-0.00000453,0.00000787,-0.00000772,0.00018351,-0.00010448, 0.00008686,0.00211076,0.00141271,0.00211747,-0.00169601,-0.00912593,0. 00221083,0.00214939,-0.32202957,0.06723037,0.00289829,-0.01308079,0.00 444734,-0.00385909,0.00050830,0.00038422,-0.00005097,0.00072245,-0.000 22806,0.00010969,-0.00014095,-0.00023699,0.00017642,-0.00075726,0.0002 9294,0.00002963,0.00069115,-0.00104035,-0.00208706,0.34169695,0.000132 57,0.00053360,0.00024880,-0.00003770,0.00004856,0.00007559,-0.00001280 ,-0.00001835,-0.00006193,0.00007950,0.00001714,0.00006643,0.00001386,- 0.00003262,0.00000310,-0.00002299,0.00000814,-0.00000352,-0.00000401,- 0.00000691,-0.00000435,0.00000145,0.00000120,0.00000118,0.00000535,0.0 0000037,-0.00000380,-0.00001025,-0.00000201,-0.00000464,0.00000404,-0. 00000989,-0.00000048,0.00000113,0.00000011,0.00000069,-0.00000652,0.00 000290,-0.00000249,-0.00000821,-0.00000739,-0.00003181,-0.00000052,-0. 00003285,-0.00001299,0.00000472,-0.00000855,-0.00000422,0.00000630,-0. 00000521,0.00000045,0.00000083,0.00000537,-0.00000250,-0.00000471,-0.0 0000998,0.00000473,-0.00001954,0.00002261,-0.00002624,0.00000116,0.000 00899,0.00001276,0.00000479,0.00000343,-0.00000204,0.00000163,0.000001 20,-0.00000045,0.00000015,0.00000127,-0.00000034,0.00000438,-0.0000037 0,0.00000374,-0.00021930,0.00006664,-0.00018364,-0.00361351,0.00144951 ,0.00599083,0.00091934,0.01074854,0.00007021,-0.00683154,0.06745414,-0 .05336872,0.00004862,-0.00410645,0.00335100,-0.00223421,0.00076038,0.0 0612936,-0.00014275,-0.00028788,-0.00027361,0.00036774,-0.00021423,-0. 00110161,-0.00009682,-0.00015770,0.00034799,0.00125793,-0.00082605,-0. 00326527,0.00933101,-0.07422708,0.04549168,-0.00107398,0.00031795,0.00 056526,0.00037087,-0.00040443,-0.00022840,-0.00018277,0.00000168,0.000 22191,-0.00019072,0.00003570,-0.00043657,-0.00120733,0.00226213,-0.000 42724,-0.00001393,0.00001680,-0.00002301,0.00003441,-0.00003200,0.0000 1769,-0.00007600,0.00002069,0.00003074,-0.00005062,-0.00002499,-0.0001 0216,0.00005948,-0.00002086,0.00009428,-0.00000577,-0.00000329,-0.0000 0542,-0.00000621,0.00000827,0.00000069,0.00004063,-0.00003134,-0.00000 916,-0.00002527,0.00011924,0.00017496,-0.00000855,0.00010563,0.0000519 7,0.00001238,-0.00000575,0.00001205,-0.00000621,0.00001514,-0.00000935 ,-0.00000838,0.00000073,0.00000436,-0.00000955,0.00000441,0.00000532,0 .00002466,-0.00005195,0.00000747,-0.00001286,-0.00000247,-0.00000220,- 0.00000519,-0.00000314,0.00000038,-0.00000209,0.00000148,0.00000081,0. 00000064,-0.00000109,-0.00000152,-0.00000765,0.00001473,-0.00000401,0. 00003197,-0.00022944,0.00025713,0.00446915,-0.00051580,0.00072857,-0.2 5326395,-0.13149862,-0.02763364,-0.01686205,-0.01598445,-0.00148910,-0 .00201508,0.00320087,-0.00320070,0.00018053,0.00077791,-0.00003432,0.0 0133528,0.00044742,-0.00134135,0.00017175,0.00027082,-0.00013782,-0.00 009837,-0.00003721,0.00030286,-0.00087468,-0.00082670,-0.00010260,0.00 075533,0.00044216,0.00107887,0.26852015,-0.00256024,-0.00059970,-0.000 76113,-0.00000390,-0.00018979,-0.00004120,0.00014177,0.00014546,-0.000 45363,0.00123053,0.00022478,0.00106528,0.00010488,0.00133344,-0.000606 11,0.00003766,-0.00009041,-0.00007253,-0.00006148,-0.00000836,-0.00002 169,0.00001963,0.00002349,0.00001643,0.00002855,0.00009233,0.00008880, -0.00018460,0.00000048,-0.00021885,0.00002064,-0.00000848,0.00000613,0 .00001754,-0.00000516,0.00000747,-0.00011288,0.00006713,0.00000773,-0. 00002031,0.00015667,0.00014704,-0.00013279,-0.00003150,0.00007002,0.00 003757,0.00007221,-0.00004418,-0.00000742,-0.00000784,0.00001339,0.000 02421,0.00001786,-0.00001727,0.00002839,0.00001171,0.00000111,0.000016 51,0.00007560,0.00001319,-0.00001444,-0.00003752,-0.00002624,0.0000130 2,0.00000356,-0.00001604,0.00000562,0.00000333,-0.00000901,0.00000204, 0.00001031,-0.00000615,-0.00000240,-0.00003510,0.00000359,0.00023850,0 .00024497,-0.00012863,-0.02701032,-0.01274580,-0.00364881,-0.12982345, -0.14329080,-0.00929473,0.01273679,0.01141509,0.00137910,0.00216464,-0 .00020353,0.00253551,0.00079685,-0.00056950,0.00028085,0.00160497,-0.0 0499091,0.00309479,-0.00147915,-0.00080352,-0.00017320,-0.00003353,0.0 0004581,-0.00033182,0.00069361,0.00043512,0.00014009,-0.00012677,0.000 67655,-0.00117724,0.14160977,0.14856201,0.00066229,-0.00067370,-0.0032 1469,-0.00067705,0.00069006,0.00036848,-0.00009253,-0.00021109,-0.0004 0806,-0.00000368,0.00037125,0.00001233,0.00006853,-0.00028642,-0.00054 156,-0.00020919,0.00015981,0.00023761,0.00006038,-0.00003688,-0.000049 74,0.00006905,-0.00001102,-0.00004135,-0.00005381,-0.00013115,-0.00017 642,-0.00003958,-0.00004277,0.00000579,0.00000608,-0.00001432,0.000000 31,0.00001948,0.00000419,-0.00000590,0.00000665,0.00000584,-0.00000992 ,0.00003594,-0.00011705,-0.00042921,0.00009635,-0.00013731,-0.00007034 ,-0.00004122,-0.00000765,0.00003882,0.00000811,-0.00001524,0.00000259, 0.00000008,-0.00001048,0.00000251,0.00001124,-0.00000361,-0.00000711,- 0.00001822,0.00002543,0.00000436,0.00002214,0.00000321,-0.00000482,-0. 00000443,0.00000102,0.00000500,-0.00000222,-0.00000561,0.00000359,-0.0 0000169,-0.00000978,0.00000586,0.00000307,0.00000251,-0.00000540,0.000 35357,-0.00011315,0.00014348,0.00696920,0.00299066,0.00489154,-0.02643 494,-0.00803546,-0.04248173,-0.00882203,-0.00693024,0.00177027,-0.0032 8506,0.00276914,0.00572520,-0.00004107,0.00036120,-0.00035623,-0.00166 759,0.00239939,0.00521107,0.00016158,0.00039669,0.00042146,0.00033112, -0.00029669,-0.00108504,-0.00052418,-0.00030440,0.00020416,0.00140037, -0.00096436,-0.00344389,0.03163325,0.00817796,0.03327698\\-0.00000260, -0.00000023,-0.00001130,0.00000853,-0.00000415,0.00001179,-0.00000812, -0.00000698,0.00001573,-0.00000257,0.00001023,-0.00003066,0.00000785,- 0.00000541,0.00001288,0.00000052,0.00000058,0.00000266,-0.00000021,-0. 00000013,-0.00000027,-0.00000016,-0.00000024,-0.00000040,-0.00000020,- 0.00000036,-0.00000036,-0.00000032,-0.00000073,0.00000425,-0.00000008, 0.00000021,-0.00000023,0.00000007,0.00000013,-0.00000044,-0.00000043,0 .00000042,0.00000001,-0.00000089,0.00000101,-0.00000329,0.00000575,0.0 0000331,-0.00000559,0.00000492,0.00001147,-0.00001166,-0.00001849,-0.0 0000667,0.00001414,0.00002073,-0.00001780,-0.00000126,0.00000062,0.000 02638,-0.00001083,-0.00001590,-0.00001306,0.00001224,0.00000205,0.0000 0142,-0.00000109,-0.00000004,-0.00000266,0.00000198,-0.00000361,0.0000 0229,-0.00000022,0.00000145,0.00000086,-0.00000208,0.00000095,-0.00000 028,0.00000350,-0.00000008,0.00000057,0.00000053,0.00000084,-0.0000007 3,0.00000160,-0.00000951,0.00000751,-0.00000700,0.00001546,0.00000316, 0.00000521,-0.00000775,-0.00001571,0.00000226,-0.00000802,0.00001208,- 0.00000760,0.00000917,-0.00000598,0.00000532,-0.00000021,0.00000006,-0 .00000117,0.00000018,-0.00000041,0.00000243,0.00000124,0.00000211,-0.0 0000137,-0.00000196,-0.00000053,-0.00000222,0.00000085,-0.00000173,0.0 0000252\\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 1 hours 54 minutes 45.6 seconds. File lengths (MBytes): RWF= 417 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 08:23:40 2018.