Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/250098/Gau-24761.inp" -scrdir="/scratch/webmo-13362/250098/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24762. 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,S 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 C 2 B13 1 A12 5 D11 0 C 14 B14 2 A13 1 D12 0 C 15 B15 14 A14 2 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 2 D21 0 H 2 B24 1 A23 5 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 1.53449 B2 1.41146 B3 1.42155 B4 1.41915 B5 1.53762 B6 1.11393 B7 1.11512 B8 1.11391 B9 1.54048 B10 1.11324 B11 1.11345 B12 1.11372 B13 1.51571 B14 1.34539 B15 1.34258 B16 1.34153 B17 1.3416 B18 1.34077 B19 1.10289 B20 1.10453 B21 1.10367 B22 1.10422 B23 1.10262 B24 1.11849 B25 1.11757 B26 1.52229 B27 1.34648 B28 1.34259 B29 1.3415 B30 1.34069 B31 1.34214 B32 1.1013 B33 1.10367 B34 1.10414 B35 1.1046 B36 1.10284 A1 101.96762 A2 105.7507 A3 104.53084 A4 110.12892 A5 110.96324 A6 111.21154 A7 111.58918 A8 110.0988 A9 112.65859 A10 110.95611 A11 110.89898 A12 113.42038 A13 122.37615 A14 120.92063 A15 120.21977 A16 119.53197 A17 119.85011 A18 118.80997 A19 120.09996 A20 120.33754 A21 119.97697 A22 120.54145 A23 110.762 A24 110.17528 A25 112.25444 A26 120.59348 A27 121.27884 A28 119.9582 A29 119.58201 A30 119.95891 A31 118.34852 A32 120.18612 A33 120.34398 A34 120.04797 A35 119.93452 D1 -36.92118 D2 23.80224 D3 -138.2208 D4 -177.71956 D5 -57.35644 D6 62.76169 D7 99.45093 D8 -48.61252 D9 70.79266 D10 -169.50875 D11 148.0123 D12 -91.19296 D13 177.13278 D14 0.91172 D15 -0.53008 D16 -0.09102 D17 -178.94149 D18 -179.29111 D19 -179.91202 D20 -178.54392 D21 -1.49893 D22 -89.79037 D23 139.45704 D24 -97.46745 D25 -101.28692 D26 178.3485 D27 -0.685 D28 0.37122 D29 0.27732 D30 -179.21336 D31 -179.26355 D32 -179.10489 D33 -179.74339 D34 -0.93846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 estimate D2E/DX2 ! ! R2 R(1,5) 1.4191 estimate D2E/DX2 ! ! R3 R(1,26) 1.1176 estimate D2E/DX2 ! ! R4 R(1,27) 1.5223 estimate D2E/DX2 ! ! R5 R(2,3) 1.4115 estimate D2E/DX2 ! ! R6 R(2,14) 1.5157 estimate D2E/DX2 ! ! R7 R(2,25) 1.1185 estimate D2E/DX2 ! ! R8 R(3,4) 1.4215 estimate D2E/DX2 ! ! R9 R(4,5) 1.4232 estimate D2E/DX2 ! ! R10 R(4,6) 1.5376 estimate D2E/DX2 ! ! R11 R(4,10) 1.5405 estimate D2E/DX2 ! ! R12 R(6,7) 1.1139 estimate D2E/DX2 ! ! R13 R(6,8) 1.1151 estimate D2E/DX2 ! ! R14 R(6,9) 1.1139 estimate D2E/DX2 ! ! R15 R(10,11) 1.1132 estimate D2E/DX2 ! ! R16 R(10,12) 1.1134 estimate D2E/DX2 ! ! R17 R(10,13) 1.1137 estimate D2E/DX2 ! ! R18 R(14,15) 1.3454 estimate D2E/DX2 ! ! R19 R(14,19) 1.3466 estimate D2E/DX2 ! ! R20 R(15,16) 1.3426 estimate D2E/DX2 ! ! R21 R(15,24) 1.1026 estimate D2E/DX2 ! ! R22 R(16,17) 1.3415 estimate D2E/DX2 ! ! R23 R(16,23) 1.1042 estimate D2E/DX2 ! ! R24 R(17,18) 1.3416 estimate D2E/DX2 ! ! R25 R(17,22) 1.1037 estimate D2E/DX2 ! ! R26 R(18,19) 1.3408 estimate D2E/DX2 ! ! R27 R(18,21) 1.1045 estimate D2E/DX2 ! ! R28 R(19,20) 1.1029 estimate D2E/DX2 ! ! R29 R(27,28) 1.3465 estimate D2E/DX2 ! ! R30 R(27,32) 1.3458 estimate D2E/DX2 ! ! R31 R(28,29) 1.3426 estimate D2E/DX2 ! ! R32 R(28,37) 1.1028 estimate D2E/DX2 ! ! R33 R(29,30) 1.3415 estimate D2E/DX2 ! ! R34 R(29,36) 1.1046 estimate D2E/DX2 ! ! R35 R(30,31) 1.3407 estimate D2E/DX2 ! ! R36 R(30,35) 1.1041 estimate D2E/DX2 ! ! R37 R(31,32) 1.3421 estimate D2E/DX2 ! ! R38 R(31,34) 1.1037 estimate D2E/DX2 ! ! R39 R(32,33) 1.1013 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.5308 estimate D2E/DX2 ! ! A2 A(2,1,26) 110.1753 estimate D2E/DX2 ! ! A3 A(2,1,27) 112.2544 estimate D2E/DX2 ! ! A4 A(5,1,26) 107.8695 estimate D2E/DX2 ! ! A5 A(5,1,27) 111.7165 estimate D2E/DX2 ! ! A6 A(26,1,27) 110.0892 estimate D2E/DX2 ! ! A7 A(1,2,3) 101.9676 estimate D2E/DX2 ! ! A8 A(1,2,14) 113.4204 estimate D2E/DX2 ! ! A9 A(1,2,25) 110.762 estimate D2E/DX2 ! ! A10 A(3,2,14) 114.9783 estimate D2E/DX2 ! ! A11 A(3,2,25) 107.0137 estimate D2E/DX2 ! ! A12 A(14,2,25) 108.4386 estimate D2E/DX2 ! ! A13 A(2,3,4) 105.7507 estimate D2E/DX2 ! ! A14 A(3,4,5) 104.9357 estimate D2E/DX2 ! ! A15 A(3,4,6) 109.4723 estimate D2E/DX2 ! ! A16 A(3,4,10) 111.3705 estimate D2E/DX2 ! ! A17 A(5,4,6) 110.1289 estimate D2E/DX2 ! ! A18 A(5,4,10) 110.0988 estimate D2E/DX2 ! ! A19 A(6,4,10) 110.6875 estimate D2E/DX2 ! ! A20 A(1,5,4) 108.4339 estimate D2E/DX2 ! ! A21 A(4,6,7) 110.9632 estimate D2E/DX2 ! ! A22 A(4,6,8) 111.2115 estimate D2E/DX2 ! ! A23 A(4,6,9) 111.5892 estimate D2E/DX2 ! ! A24 A(7,6,8) 108.0952 estimate D2E/DX2 ! ! A25 A(7,6,9) 107.2282 estimate D2E/DX2 ! ! A26 A(8,6,9) 107.5684 estimate D2E/DX2 ! ! A27 A(4,10,11) 112.6586 estimate D2E/DX2 ! ! A28 A(4,10,12) 110.9561 estimate D2E/DX2 ! ! A29 A(4,10,13) 110.899 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.5789 estimate D2E/DX2 ! ! A31 A(11,10,13) 107.7735 estimate D2E/DX2 ! ! A32 A(12,10,13) 107.7368 estimate D2E/DX2 ! ! A33 A(2,14,15) 122.3761 estimate D2E/DX2 ! ! A34 A(2,14,19) 119.4675 estimate D2E/DX2 ! ! A35 A(15,14,19) 118.1196 estimate D2E/DX2 ! ! A36 A(14,15,16) 120.9206 estimate D2E/DX2 ! ! A37 A(14,15,24) 120.5415 estimate D2E/DX2 ! ! A38 A(16,15,24) 118.5242 estimate D2E/DX2 ! ! A39 A(15,16,17) 120.2198 estimate D2E/DX2 ! ! A40 A(15,16,23) 119.977 estimate D2E/DX2 ! ! A41 A(17,16,23) 119.801 estimate D2E/DX2 ! ! A42 A(16,17,18) 119.532 estimate D2E/DX2 ! ! A43 A(16,17,22) 120.3375 estimate D2E/DX2 ! ! A44 A(18,17,22) 120.1276 estimate D2E/DX2 ! ! A45 A(17,18,19) 119.8501 estimate D2E/DX2 ! ! A46 A(17,18,21) 120.1 estimate D2E/DX2 ! ! A47 A(19,18,21) 120.0451 estimate D2E/DX2 ! ! A48 A(14,19,18) 121.3523 estimate D2E/DX2 ! ! A49 A(14,19,20) 119.8339 estimate D2E/DX2 ! ! A50 A(18,19,20) 118.81 estimate D2E/DX2 ! ! A51 A(1,27,28) 120.5935 estimate D2E/DX2 ! ! A52 A(1,27,32) 121.4973 estimate D2E/DX2 ! ! A53 A(28,27,32) 117.8786 estimate D2E/DX2 ! ! A54 A(27,28,29) 121.2788 estimate D2E/DX2 ! ! A55 A(27,28,37) 119.9345 estimate D2E/DX2 ! ! A56 A(29,28,37) 118.7829 estimate D2E/DX2 ! ! A57 A(28,29,30) 119.9582 estimate D2E/DX2 ! ! A58 A(28,29,36) 120.048 estimate D2E/DX2 ! ! A59 A(30,29,36) 119.9871 estimate D2E/DX2 ! ! A60 A(29,30,31) 119.582 estimate D2E/DX2 ! ! A61 A(29,30,35) 120.344 estimate D2E/DX2 ! ! A62 A(31,30,35) 120.0719 estimate D2E/DX2 ! ! A63 A(30,31,32) 119.9589 estimate D2E/DX2 ! ! A64 A(30,31,34) 120.1861 estimate D2E/DX2 ! ! A65 A(32,31,34) 119.8534 estimate D2E/DX2 ! ! A66 A(27,32,31) 121.3386 estimate D2E/DX2 ! ! A67 A(27,32,33) 120.2975 estimate D2E/DX2 ! ! A68 A(31,32,33) 118.3485 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 23.8022 estimate D2E/DX2 ! ! D2 D(5,1,2,14) 148.0123 estimate D2E/DX2 ! ! D3 D(5,1,2,25) -89.7904 estimate D2E/DX2 ! ! D4 D(26,1,2,3) 139.457 estimate D2E/DX2 ! ! D5 D(26,1,2,14) -96.3329 estimate D2E/DX2 ! ! D6 D(26,1,2,25) 25.8644 estimate D2E/DX2 ! ! D7 D(27,1,2,3) -97.4675 estimate D2E/DX2 ! ! D8 D(27,1,2,14) 26.7426 estimate D2E/DX2 ! ! D9 D(27,1,2,25) 148.9399 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -2.0869 estimate D2E/DX2 ! ! D11 D(26,1,5,4) -119.3394 estimate D2E/DX2 ! ! D12 D(27,1,5,4) 119.538 estimate D2E/DX2 ! ! D13 D(2,1,27,28) -101.2869 estimate D2E/DX2 ! ! D14 D(2,1,27,32) 76.6567 estimate D2E/DX2 ! ! D15 D(5,1,27,28) 141.6621 estimate D2E/DX2 ! ! D16 D(5,1,27,32) -40.3942 estimate D2E/DX2 ! ! D17 D(26,1,27,28) 21.837 estimate D2E/DX2 ! ! D18 D(26,1,27,32) -160.2194 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -36.9212 estimate D2E/DX2 ! ! D20 D(14,2,3,4) -160.0808 estimate D2E/DX2 ! ! D21 D(25,2,3,4) 79.4259 estimate D2E/DX2 ! ! D22 D(1,2,14,15) -91.193 estimate D2E/DX2 ! ! D23 D(1,2,14,19) 86.5583 estimate D2E/DX2 ! ! D24 D(3,2,14,15) 25.62 estimate D2E/DX2 ! ! D25 D(3,2,14,19) -156.6287 estimate D2E/DX2 ! ! D26 D(25,2,14,15) 145.3277 estimate D2E/DX2 ! ! D27 D(25,2,14,19) -36.9211 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 36.8306 estimate D2E/DX2 ! ! D29 D(2,3,4,6) 155.0006 estimate D2E/DX2 ! ! D30 D(2,3,4,10) -82.2666 estimate D2E/DX2 ! ! D31 D(3,4,5,1) -20.4964 estimate D2E/DX2 ! ! D32 D(6,4,5,1) -138.2208 estimate D2E/DX2 ! ! D33 D(10,4,5,1) 99.4509 estimate D2E/DX2 ! ! D34 D(3,4,6,7) 67.3987 estimate D2E/DX2 ! ! D35 D(3,4,6,8) -172.2382 estimate D2E/DX2 ! ! D36 D(3,4,6,9) -52.1201 estimate D2E/DX2 ! ! D37 D(5,4,6,7) -177.7196 estimate D2E/DX2 ! ! D38 D(5,4,6,8) -57.3564 estimate D2E/DX2 ! ! D39 D(5,4,6,9) 62.7617 estimate D2E/DX2 ! ! D40 D(10,4,6,7) -55.7394 estimate D2E/DX2 ! ! D41 D(10,4,6,8) 64.6237 estimate D2E/DX2 ! ! D42 D(10,4,6,9) -175.2582 estimate D2E/DX2 ! ! D43 D(3,4,10,11) 67.3574 estimate D2E/DX2 ! ! D44 D(3,4,10,12) -173.2374 estimate D2E/DX2 ! ! D45 D(3,4,10,13) -53.5388 estimate D2E/DX2 ! ! D46 D(5,4,10,11) -48.6125 estimate D2E/DX2 ! ! D47 D(5,4,10,12) 70.7927 estimate D2E/DX2 ! ! D48 D(5,4,10,13) -169.5087 estimate D2E/DX2 ! ! D49 D(6,4,10,11) -170.6103 estimate D2E/DX2 ! ! D50 D(6,4,10,12) -51.2051 estimate D2E/DX2 ! ! D51 D(6,4,10,13) 68.4935 estimate D2E/DX2 ! ! D52 D(2,14,15,16) 177.1328 estimate D2E/DX2 ! ! D53 D(2,14,15,24) -1.4989 estimate D2E/DX2 ! ! D54 D(19,14,15,16) -0.6474 estimate D2E/DX2 ! ! D55 D(19,14,15,24) -179.2791 estimate D2E/DX2 ! ! D56 D(2,14,19,18) -177.8277 estimate D2E/DX2 ! ! D57 D(2,14,19,20) 1.4549 estimate D2E/DX2 ! ! D58 D(15,14,19,18) 0.019 estimate D2E/DX2 ! ! D59 D(15,14,19,20) 179.3016 estimate D2E/DX2 ! ! D60 D(14,15,16,17) 0.9117 estimate D2E/DX2 ! ! D61 D(14,15,16,23) -178.5439 estimate D2E/DX2 ! ! D62 D(24,15,16,17) 179.5705 estimate D2E/DX2 ! ! D63 D(24,15,16,23) 0.1148 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -0.5301 estimate D2E/DX2 ! ! D65 D(15,16,17,22) -179.912 estimate D2E/DX2 ! ! D66 D(23,16,17,18) 178.9265 estimate D2E/DX2 ! ! D67 D(23,16,17,22) -0.4554 estimate D2E/DX2 ! ! D68 D(16,17,18,19) -0.091 estimate D2E/DX2 ! ! D69 D(16,17,18,21) -179.2911 estimate D2E/DX2 ! ! D70 D(22,17,18,19) 179.2922 estimate D2E/DX2 ! ! D71 D(22,17,18,21) 0.0922 estimate D2E/DX2 ! ! D72 D(17,18,19,14) 0.3483 estimate D2E/DX2 ! ! D73 D(17,18,19,20) -178.9415 estimate D2E/DX2 ! ! D74 D(21,18,19,14) 179.5488 estimate D2E/DX2 ! ! D75 D(21,18,19,20) 0.259 estimate D2E/DX2 ! ! D76 D(1,27,28,29) 178.3485 estimate D2E/DX2 ! ! D77 D(1,27,28,37) -0.9385 estimate D2E/DX2 ! ! D78 D(32,27,28,29) 0.3321 estimate D2E/DX2 ! ! D79 D(32,27,28,37) -178.9549 estimate D2E/DX2 ! ! D80 D(1,27,32,31) -177.6686 estimate D2E/DX2 ! ! D81 D(1,27,32,33) 0.8809 estimate D2E/DX2 ! ! D82 D(28,27,32,31) 0.3289 estimate D2E/DX2 ! ! D83 D(28,27,32,33) 178.8784 estimate D2E/DX2 ! ! D84 D(27,28,29,30) -0.685 estimate D2E/DX2 ! ! D85 D(27,28,29,36) -179.7434 estimate D2E/DX2 ! ! D86 D(37,28,29,30) 178.61 estimate D2E/DX2 ! ! D87 D(37,28,29,36) -0.4484 estimate D2E/DX2 ! ! D88 D(28,29,30,31) 0.3712 estimate D2E/DX2 ! ! D89 D(28,29,30,35) -179.1049 estimate D2E/DX2 ! ! D90 D(36,29,30,31) 179.4302 estimate D2E/DX2 ! ! D91 D(36,29,30,35) -0.0459 estimate D2E/DX2 ! ! D92 D(29,30,31,32) 0.2773 estimate D2E/DX2 ! ! D93 D(29,30,31,34) -179.2635 estimate D2E/DX2 ! ! D94 D(35,30,31,32) 179.7549 estimate D2E/DX2 ! ! D95 D(35,30,31,34) 0.214 estimate D2E/DX2 ! ! D96 D(30,31,32,27) -0.6364 estimate D2E/DX2 ! ! D97 D(30,31,32,33) -179.2134 estimate D2E/DX2 ! ! D98 D(34,31,32,27) 178.906 estimate D2E/DX2 ! ! D99 D(34,31,32,33) 0.3291 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 1.534491 3 8 0 1.380779 0.000000 1.827169 4 6 0 1.985083 -0.821881 0.837159 5 8 0 1.256906 -0.554420 -0.356065 6 6 0 3.457203 -0.414196 0.661306 7 1 0 4.049264 -0.655532 1.573481 8 1 0 3.921892 -0.943393 -0.203276 9 1 0 3.560683 0.680105 0.480776 10 6 0 1.873577 -2.314360 1.202078 11 1 0 0.824379 -2.685454 1.174170 12 1 0 2.452076 -2.943178 0.488148 13 1 0 2.274413 -2.504605 2.223600 14 6 0 -0.781967 1.150195 2.136946 15 6 0 -0.208897 2.327809 2.445004 16 6 0 -0.940287 3.346472 2.924496 17 6 0 -2.258837 3.196990 3.121433 18 6 0 -2.843053 2.026012 2.825802 19 6 0 -2.107220 1.018053 2.335657 20 1 0 -2.608103 0.068768 2.081983 21 1 0 -3.930004 1.896436 2.973237 22 1 0 -2.862190 4.033542 3.514147 23 1 0 -0.458007 4.313981 3.149540 24 1 0 0.871175 2.483643 2.287126 25 1 0 -0.418583 -0.958435 1.930980 26 1 0 -0.797155 -0.681869 -0.385443 27 6 0 -0.183104 1.396948 -0.576522 28 6 0 -1.381361 1.792900 -1.046007 29 6 0 -1.566498 3.032541 -1.527221 30 6 0 -0.549617 3.907491 -1.533545 31 6 0 0.649041 3.532565 -1.064389 32 6 0 0.826355 2.286730 -0.597707 33 1 0 1.818236 2.011090 -0.206495 34 1 0 1.489325 4.248038 -1.053651 35 1 0 -0.698646 4.933179 -1.914169 36 1 0 -2.559351 3.337254 -1.903439 37 1 0 -2.236579 1.096795 -1.028673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534491 0.000000 3 O 2.290218 1.411457 0.000000 4 C 2.305835 2.258830 1.421545 0.000000 5 O 1.419146 2.336963 2.255934 1.423222 0.000000 6 C 3.544169 3.589744 2.417091 1.537618 2.428171 7 H 4.393415 4.102168 2.759509 2.197882 3.395679 8 H 4.038879 4.392159 3.386732 2.201931 2.697554 9 H 3.656795 3.775092 2.650905 2.205784 2.744402 10 C 3.211159 2.996172 2.447417 1.540485 2.430120 11 H 3.044658 2.832154 2.819159 2.221197 2.658949 12 H 3.861769 3.971121 3.406310 2.199953 2.801302 13 H 4.048506 3.452662 2.688640 2.199430 3.390165 14 C 2.549698 1.515709 2.469085 3.638007 3.643875 15 C 3.382362 2.508259 2.885738 4.161641 4.278061 16 C 4.542653 3.743679 4.217861 5.503629 5.550378 17 C 5.006639 4.223917 5.014247 6.275356 6.206974 18 C 4.491418 3.722252 4.789860 5.947781 5.795910 19 C 3.306373 2.473595 3.668941 4.730517 4.586435 20 H 3.337902 2.665836 3.997605 4.841508 4.612021 21 H 5.280297 4.594714 5.754508 6.851301 6.632872 22 H 6.067192 5.327347 6.092466 7.364608 7.279759 23 H 5.360951 4.629102 4.872395 6.139452 6.239513 24 H 3.486886 2.737497 2.576769 3.777524 4.045377 25 H 2.196017 1.118486 2.041342 2.644371 2.863750 26 H 1.117572 2.187818 3.178678 3.042237 2.058220 27 C 1.522290 2.537985 3.189816 3.409213 2.435173 28 C 2.493347 3.432436 4.370246 4.660079 3.598108 29 C 3.739335 4.585226 5.397655 5.749833 4.712696 30 C 4.233477 4.998341 5.503573 5.866166 4.955667 31 C 3.746091 4.433334 4.623372 4.935797 4.192216 32 C 2.503847 3.233925 3.378838 3.614548 2.883730 33 H 2.719027 3.222033 2.893379 3.023702 2.630457 34 H 4.623213 5.192533 5.133881 5.433693 4.858420 35 H 5.337453 6.059507 6.531300 6.920471 6.030391 36 H 4.616343 5.432026 6.370191 6.742489 5.665978 37 H 2.695072 3.574221 4.737518 4.998507 3.922161 6 7 8 9 10 6 C 0.000000 7 H 1.113931 0.000000 8 H 1.115117 1.804426 0.000000 9 H 1.113910 1.793500 1.798373 0.000000 10 C 2.531981 2.761026 2.837282 3.511898 0.000000 11 H 3.514741 3.831438 3.811394 4.392624 1.113241 12 H 2.726905 2.993707 2.576348 3.789096 1.113449 13 H 2.865234 2.644205 3.322845 3.851533 1.113718 14 C 4.753462 5.188346 5.655620 4.671455 4.464194 15 C 4.913294 5.271794 5.897250 4.558821 5.237489 16 C 6.213097 6.537346 7.199075 5.774080 6.552066 17 C 7.194860 7.551836 8.148489 6.868376 7.150926 18 C 7.094568 7.500868 7.984808 6.951147 6.612254 19 C 5.984780 6.425269 6.829615 5.973266 5.313823 20 H 6.248161 6.715930 6.991975 6.402462 5.151600 21 H 8.078049 8.493561 8.933484 7.987629 7.385753 22 H 8.237463 8.574485 9.198526 7.854945 8.250394 23 H 6.623884 6.891699 7.620030 6.039637 7.291350 24 H 4.210500 4.523711 5.220494 3.707978 5.020256 25 H 4.114606 4.492350 4.836837 4.541195 2.761127 26 H 4.389407 5.227413 4.729797 4.647156 3.509709 27 C 4.250212 5.171859 4.739989 3.955716 4.600778 28 C 5.585507 6.507551 6.026772 5.290857 5.702464 29 C 6.473578 7.399528 6.905309 5.987820 6.918998 30 C 6.288797 7.185019 6.730162 5.600721 7.215742 31 C 5.142054 6.005000 5.611352 4.359096 6.389280 32 C 3.975108 4.874229 4.491283 3.349764 5.050340 33 H 3.053081 3.905979 3.626892 2.297821 4.549358 34 H 5.343225 6.123733 5.795815 4.401719 6.949894 35 H 7.245590 8.120348 7.668808 6.478139 8.297840 36 H 7.539909 8.467887 7.951164 7.085177 7.825333 37 H 6.128481 7.025217 6.539909 6.005024 5.788403 11 12 13 14 15 11 H 0.000000 12 H 1.785061 0.000000 13 H 1.799057 1.798806 0.000000 14 C 4.268430 5.471131 4.765137 0.000000 15 C 5.274039 6.220399 5.437653 1.345393 0.000000 16 C 6.523943 7.550074 6.712723 2.338575 1.342579 17 C 6.921070 8.174873 7.339254 2.709193 2.327077 18 C 6.194826 7.628621 6.861312 2.343001 2.678594 19 C 4.864082 6.315997 5.623200 1.346567 2.308905 20 H 4.493529 6.100618 5.520985 2.123035 3.315304 21 H 6.843575 8.386207 7.643684 3.341615 3.783087 22 H 8.013189 9.277538 8.414129 3.812833 3.330549 23 H 7.385032 8.259415 7.403823 3.337639 2.122099 24 H 5.287762 5.931775 5.182252 2.129205 1.102617 25 H 2.258387 3.776460 3.119054 2.149602 3.332804 26 H 3.012660 4.053909 4.423121 3.117553 4.173204 27 C 4.554773 5.187908 5.394645 2.789702 3.161770 28 C 5.463528 6.283256 6.521009 3.302050 3.721284 29 C 6.760864 7.477958 7.712408 4.193428 4.256559 30 C 7.258548 7.747843 7.950237 4.596648 4.294222 31 C 6.611026 6.899026 7.064003 4.239342 3.808324 32 C 5.278463 5.583367 5.745741 3.369977 3.214269 33 H 4.995149 5.042723 5.148297 3.604708 3.352615 34 H 7.312910 7.417386 7.546849 4.993527 4.337260 35 H 8.360683 8.816756 9.015589 5.543415 5.101980 36 H 7.562693 8.383193 8.632789 4.926158 5.045054 37 H 5.341104 6.372253 6.625437 3.484235 4.206342 16 17 18 19 20 16 C 0.000000 17 C 1.341531 0.000000 18 C 2.318162 1.341602 0.000000 19 C 2.670206 2.321249 1.340774 0.000000 20 H 3.772902 3.314848 2.106958 1.102895 0.000000 21 H 3.323160 2.122782 1.104531 2.121464 2.425309 22 H 2.124492 1.103665 2.122348 3.324453 4.223161 23 H 1.104224 2.119303 3.320851 3.774314 4.876928 24 H 2.105257 3.316912 3.780885 3.319811 4.240175 25 H 4.448761 4.698007 3.947871 2.630924 2.423210 26 H 5.215718 5.429571 4.672303 3.465601 3.151378 27 C 4.078125 4.606918 4.364271 3.510922 3.835666 28 C 4.286377 4.484305 4.145093 3.544420 3.776487 29 C 4.506493 4.702804 4.646666 4.390031 4.784898 30 C 4.510155 5.009498 5.272924 5.074023 5.660849 31 C 4.297883 5.107786 5.440406 5.047778 5.701451 32 C 4.080440 4.917214 5.025231 4.338206 4.888313 33 H 4.381302 5.394812 5.560816 4.780990 5.348105 34 H 4.747788 5.708306 6.225517 5.903842 6.639836 35 H 5.097913 5.550301 5.959651 5.947547 6.578583 36 H 5.092192 5.035804 4.915849 4.853149 5.154510 37 H 4.729584 4.651311 4.011014 3.367737 3.297128 21 22 23 24 25 21 H 0.000000 22 H 2.449496 0.000000 23 H 4.234426 2.447791 0.000000 24 H 4.885374 4.224426 2.420871 0.000000 25 H 4.643993 5.779054 5.411544 3.692995 0.000000 26 H 5.267175 6.458039 6.129407 4.466141 2.363392 27 C 5.185512 5.555421 4.740062 3.239274 3.448310 28 C 4.760318 5.292290 4.981068 4.081766 4.166442 29 C 5.208745 5.300586 4.974226 4.559910 5.404142 30 C 5.981843 5.553654 4.701586 4.317815 5.974725 31 C 6.320364 5.791607 4.426439 3.518840 5.502830 32 C 5.960447 5.793449 4.449853 2.891893 4.298281 33 H 6.570092 6.311884 4.663428 2.708944 4.288384 34 H 7.149475 6.312406 4.632846 3.828315 6.297261 35 H 6.599259 5.912435 5.107099 5.110328 7.040932 36 H 5.266557 5.470536 5.558978 5.482517 6.143175 37 H 4.418416 5.445464 5.565165 4.751421 4.035917 26 27 28 29 30 26 H 0.000000 27 C 2.176016 0.000000 28 C 2.627189 1.346481 0.000000 29 C 3.961361 2.343666 1.342591 0.000000 30 C 4.737261 2.711651 2.324002 1.341500 0.000000 31 C 4.507095 2.343362 2.673818 2.317941 1.340694 32 C 3.390195 1.345797 2.306263 2.673195 2.322920 33 H 3.758234 2.125901 3.315088 3.774136 3.311213 34 H 5.475260 3.339669 3.777380 3.322613 2.122159 35 H 5.820264 3.815759 3.328837 2.124928 1.104138 36 H 4.643598 3.342461 2.123177 1.104603 2.121561 37 H 2.376832 2.123979 1.102842 2.108239 3.316737 31 32 33 34 35 31 C 0.000000 32 C 1.342139 0.000000 33 H 2.101877 1.101297 0.000000 34 H 1.103673 2.119939 2.414496 0.000000 35 H 2.121346 3.326017 4.217755 2.448904 0.000000 36 H 3.322038 3.777769 4.878689 4.235971 2.451390 37 H 3.776381 3.314097 4.237150 4.879889 4.226959 36 37 36 H 0.000000 37 H 2.426737 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 0.940918 0.316281 -1.071780 2 6 0 0.834025 -1.072372 -0.427667 3 8 0 1.750371 -0.970608 0.641055 4 6 0 2.830403 -0.187498 0.150076 5 8 0 2.223907 0.787903 -0.690351 6 6 0 3.543184 0.498069 1.327449 7 1 0 4.057808 -0.250449 1.972217 8 1 0 4.305701 1.227915 0.967756 9 1 0 2.825618 1.052757 1.974145 10 6 0 3.820895 -1.043572 -0.661809 11 1 0 3.382462 -1.420283 -1.613214 12 1 0 4.722988 -0.452964 -0.939622 13 1 0 4.160807 -1.924831 -0.071715 14 6 0 -0.579660 -1.442773 -0.025580 15 6 0 -1.073618 -1.177851 1.197491 16 6 0 -2.348225 -1.467280 1.504292 17 6 0 -3.147135 -2.045302 0.594711 18 6 0 -2.666456 -2.322224 -0.626829 19 6 0 -1.395921 -2.018416 -0.928683 20 1 0 -1.023773 -2.237470 -1.943522 21 1 0 -3.319357 -2.787336 -1.386685 22 1 0 -4.195644 -2.282752 0.844357 23 1 0 -2.744329 -1.221196 2.505219 24 1 0 -0.443862 -0.696384 1.963887 25 1 0 1.223408 -1.860986 -1.118665 26 1 0 0.925671 0.226718 -2.185653 27 6 0 -0.164832 1.253858 -0.607415 28 6 0 -1.234625 1.492210 -1.389554 29 6 0 -2.233343 2.290695 -0.980242 30 6 0 -2.182956 2.857330 0.234669 31 6 0 -1.128245 2.626373 1.029467 32 6 0 -0.129292 1.836902 0.605007 33 1 0 0.717954 1.654589 1.284558 34 1 0 -1.082214 3.077653 2.035608 35 1 0 -3.007705 3.503236 0.583544 36 1 0 -3.103556 2.468847 -1.636854 37 1 0 -1.306909 1.018000 -2.382611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5561644 0.3570227 0.2701369 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 1475.6765195539 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= 3.00D-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) = -809.048284845 A.U. after 15 cycles NFock= 15 Conv=0.30D-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 -- -19.15687 -19.14981 -10.29290 -10.24386 -10.24145 Alpha occ. eigenvalues -- -10.18501 -10.18291 -10.18265 -10.17709 -10.17599 Alpha occ. eigenvalues -- -10.17568 -10.17462 -10.17379 -10.17336 -10.17256 Alpha occ. eigenvalues -- -10.17226 -10.17163 -10.17162 -10.16910 -1.09462 Alpha occ. eigenvalues -- -0.99695 -0.88211 -0.87312 -0.81188 -0.76137 Alpha occ. eigenvalues -- -0.75691 -0.75232 -0.74846 -0.70327 -0.68781 Alpha occ. eigenvalues -- -0.64231 -0.61065 -0.60112 -0.59566 -0.57730 Alpha occ. eigenvalues -- -0.57395 -0.53180 -0.51957 -0.49940 -0.48209 Alpha occ. eigenvalues -- -0.46921 -0.46294 -0.44690 -0.43909 -0.43260 Alpha occ. eigenvalues -- -0.43072 -0.41822 -0.41646 -0.41233 -0.41027 Alpha occ. eigenvalues -- -0.39501 -0.38719 -0.38348 -0.37530 -0.36860 Alpha occ. eigenvalues -- -0.36430 -0.35273 -0.34237 -0.33591 -0.33269 Alpha occ. eigenvalues -- -0.32971 -0.32614 -0.27275 -0.26333 -0.25652 Alpha occ. eigenvalues -- -0.24733 -0.24640 -0.23870 Alpha virt. eigenvalues -- 0.00583 0.00607 0.01692 0.02617 0.07279 Alpha virt. eigenvalues -- 0.08741 0.09094 0.10209 0.11564 0.12104 Alpha virt. eigenvalues -- 0.13890 0.14296 0.14758 0.15824 0.16529 Alpha virt. eigenvalues -- 0.16934 0.17299 0.17773 0.18347 0.18788 Alpha virt. eigenvalues -- 0.19153 0.19702 0.20262 0.20960 0.21748 Alpha virt. eigenvalues -- 0.22430 0.24021 0.25402 0.26444 0.27623 Alpha virt. eigenvalues -- 0.29664 0.30448 0.31249 0.32871 0.33349 Alpha virt. eigenvalues -- 0.34062 0.35818 0.36603 0.36946 0.37872 Alpha virt. eigenvalues -- 0.39951 0.45388 0.46292 0.49721 0.50278 Alpha virt. eigenvalues -- 0.51804 0.52864 0.53678 0.53850 0.54798 Alpha virt. eigenvalues -- 0.55396 0.57334 0.58335 0.58742 0.59664 Alpha virt. eigenvalues -- 0.60040 0.60246 0.61101 0.61259 0.61509 Alpha virt. eigenvalues -- 0.61895 0.62376 0.62678 0.62835 0.63152 Alpha virt. eigenvalues -- 0.63519 0.64278 0.64544 0.65481 0.65723 Alpha virt. eigenvalues -- 0.66702 0.67568 0.69498 0.70374 0.70960 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0.000000 0.000000 4 C 0.000060 0.001889 0.000331 0.000000 0.000000 0.000000 5 O 0.000724 0.003355 0.004690 0.000007 0.000000 0.000001 6 C -0.000050 -0.002075 0.000197 0.000001 0.000000 0.000000 7 H 0.000000 0.000048 -0.000031 0.000000 0.000000 0.000000 8 H 0.000001 0.000051 -0.000004 0.000000 0.000000 0.000000 9 H 0.000052 -0.001231 0.006206 -0.000004 0.000000 0.000000 10 C 0.000002 0.000103 0.000150 0.000000 0.000000 0.000000 11 H 0.000000 -0.000002 0.000001 0.000000 0.000000 0.000000 12 H 0.000000 -0.000001 -0.000004 0.000000 0.000000 0.000000 13 H 0.000000 -0.000002 -0.000003 0.000000 0.000000 0.000000 14 C -0.000465 -0.005494 -0.000173 0.000003 0.000000 -0.000003 15 C 0.000118 -0.002073 -0.000623 0.000012 0.000000 -0.000005 16 C -0.000028 -0.000190 0.000057 0.000001 -0.000003 0.000003 17 C -0.000005 0.000057 0.000000 0.000000 0.000000 0.000005 18 C -0.000002 -0.000020 0.000000 0.000000 0.000000 0.000001 19 C 0.000010 0.000957 -0.000005 0.000001 0.000000 -0.000015 20 H 0.000001 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-0.000243 -0.007368 0.615927 37 H 0.000804 0.007675 -0.000216 0.000028 -0.000243 -0.007550 37 1 C -0.011332 2 C 0.000543 3 O 0.000000 4 C -0.000007 5 O 0.000110 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000001 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.000499 15 C -0.000014 16 C -0.000022 17 C 0.000006 18 C 0.000097 19 C 0.001591 20 H 0.000375 21 H -0.000008 22 H 0.000000 23 H 0.000000 24 H -0.000005 25 H -0.000082 26 H 0.008315 27 C -0.051108 28 C 0.350013 29 C -0.048558 30 C 0.005778 31 C 0.000804 32 C 0.007675 33 H -0.000216 34 H 0.000028 35 H -0.000243 36 H -0.007550 37 H 0.630631 Mulliken charges: 1 1 C 0.065853 2 C 0.041276 3 O -0.520779 4 C 0.563775 5 O -0.521775 6 C -0.473702 7 H 0.152377 8 H 0.156904 9 H 0.161476 10 C -0.463792 11 H 0.147792 12 H 0.152019 13 H 0.152083 14 C 0.168199 15 C -0.168120 16 C -0.120483 17 C -0.120873 18 C -0.125465 19 C -0.183670 20 H 0.113571 21 H 0.122147 22 H 0.121042 23 H 0.123252 24 H 0.136489 25 H 0.127652 26 H 0.125524 27 C 0.186504 28 C -0.180436 29 C -0.119444 30 C -0.124627 31 C -0.118425 32 C -0.186106 33 H 0.135303 34 H 0.120395 35 H 0.119537 36 H 0.120851 37 H 0.113677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191377 2 C 0.168928 3 O -0.520779 4 C 0.563775 5 O -0.521775 6 C -0.002945 10 C -0.011898 14 C 0.168199 15 C -0.031632 16 C 0.002769 17 C 0.000169 18 C -0.003318 19 C -0.070099 27 C 0.186504 28 C -0.066759 29 C 0.001406 30 C -0.005090 31 C 0.001969 32 C -0.050802 Electronic spatial extent (au): = 4460.2961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3489 Y= -0.5315 Z= -0.3625 Tot= 0.7319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.7603 YY= -113.9395 ZZ= -105.0227 XY= -2.0775 XZ= 1.1738 YZ= 5.9222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1472 YY= -7.0320 ZZ= 1.8848 XY= -2.0775 XZ= 1.1738 YZ= 5.9222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.6984 YYY= 2.8353 ZZZ= 0.4814 XYY= -6.0790 XXY= -6.0830 XXZ= 6.3659 XZZ= -1.5113 YZZ= 0.3297 YYZ= 1.1596 XYZ= 3.5132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3150.7197 YYYY= -2014.0873 ZZZZ= -741.5076 XXXY= 12.5884 XXXZ= 17.9058 YYYX= -32.7258 YYYZ= 43.4212 ZZZX= -2.1586 ZZZY= 10.9559 XXYY= -834.4014 XXZZ= -663.9568 YYZZ= -442.0055 XXYZ= 3.9696 YYXZ= 6.0801 ZZXY= -0.4502 N-N= 1.475676519554D+03 E-N=-4.831823702557D+03 KE= 8.029030719092D+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 -0.015778129 -0.005135530 -0.018590648 2 6 -0.011335300 -0.013630811 0.014635768 3 8 0.009561617 0.006055891 0.006657674 4 6 0.012106609 -0.004370976 0.002310187 5 8 0.004927785 -0.000124637 -0.003031077 6 6 0.009921530 0.006340252 -0.000570980 7 1 -0.007849722 0.001158748 -0.009242442 8 1 -0.007974436 0.004557096 0.010212754 9 1 -0.004033547 -0.012084502 0.001894185 10 6 -0.000786918 -0.015123868 0.003865626 11 1 0.010346827 0.006134151 0.000302962 12 1 -0.005793696 0.008195667 0.006160184 13 1 -0.003377242 0.003504235 -0.010593832 14 6 0.034750278 -0.042477444 -0.012319784 15 6 0.070584321 0.011488308 -0.008327254 16 6 0.029295321 0.058995825 0.015093328 17 6 -0.039207803 0.053771765 0.025239701 18 6 -0.068319939 -0.006604545 0.009010705 19 6 -0.029658627 -0.062152628 -0.015343137 20 1 0.004746495 0.005625256 0.002564002 21 1 0.010265208 0.000519191 -0.001137923 22 1 0.005416367 -0.007283585 -0.003146345 23 1 -0.003520235 -0.009435201 -0.001596241 24 1 -0.009924703 -0.005064685 0.001725721 25 1 -0.001354532 0.009552990 -0.006859685 26 1 0.005841592 0.010074559 0.003576010 27 6 0.007497805 -0.052826219 0.011531751 28 6 -0.052065431 -0.044588774 -0.000451338 29 6 -0.062097765 0.019336878 -0.022507316 30 6 -0.010506086 0.067006539 -0.025478596 31 6 0.051678526 0.042365133 0.000575527 32 6 0.065346472 -0.017438430 0.023180610 33 1 -0.009091799 -0.000617827 -0.004418003 34 1 -0.007092258 -0.006570604 -0.000434659 35 1 0.001002379 -0.009329841 0.002838856 36 1 0.009143422 -0.003550204 0.003276242 37 1 0.007335614 0.003727825 -0.000602532 ------------------------------------------------------------------- Cartesian Forces: Max 0.070584321 RMS 0.023068859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062276959 RMS 0.015190894 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 --- 0.00230 0.00268 0.00471 0.00558 0.00776 Eigenvalues --- 0.01716 0.01843 0.01885 0.02808 0.02810 Eigenvalues --- 0.02822 0.02829 0.02831 0.02835 0.02845 Eigenvalues --- 0.02848 0.02855 0.02855 0.02862 0.02863 Eigenvalues --- 0.02863 0.02864 0.02867 0.02869 0.04569 Eigenvalues --- 0.04798 0.05076 0.05087 0.05249 0.05388 Eigenvalues --- 0.05427 0.05434 0.05560 0.07480 0.08158 Eigenvalues --- 0.08804 0.09340 0.13481 0.14650 0.15996 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16761 0.19535 0.20007 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.23467 0.23467 0.24981 Eigenvalues --- 0.24984 0.27119 0.28476 0.28731 0.30147 Eigenvalues --- 0.30784 0.31718 0.31811 0.32064 0.32187 Eigenvalues --- 0.32190 0.32209 0.32238 0.32259 0.33178 Eigenvalues --- 0.33186 0.33219 0.33229 0.33279 0.33280 Eigenvalues --- 0.33364 0.33370 0.33394 0.33539 0.37613 Eigenvalues --- 0.38839 0.41741 0.42942 0.49899 0.49962 Eigenvalues --- 0.50182 0.50198 0.56015 0.56045 0.56413 Eigenvalues --- 0.56436 0.56677 0.56758 0.56917 0.56936 RFO step: Lambda=-8.15869539D-02 EMin= 2.30409506D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.13987770 RMS(Int)= 0.00159241 Iteration 2 RMS(Cart)= 0.00597429 RMS(Int)= 0.00012141 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00012134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89977 0.02571 0.00000 0.05430 0.05421 2.95398 R2 2.68180 0.00642 0.00000 0.01128 0.01134 2.69314 R3 2.11190 -0.01155 0.00000 -0.02292 -0.02292 2.08898 R4 2.87671 0.00230 0.00000 0.00476 0.00476 2.88147 R5 2.66727 0.01044 0.00000 0.01483 0.01482 2.68209 R6 2.86428 0.00041 0.00000 0.00084 0.00084 2.86512 R7 2.11363 -0.01011 0.00000 -0.02012 -0.02012 2.09351 R8 2.68633 0.00121 0.00000 0.00114 0.00109 2.68742 R9 2.68950 0.00547 0.00000 0.00977 0.00988 2.69938 R10 2.90568 -0.00978 0.00000 -0.02104 -0.02104 2.88464 R11 2.91109 -0.00272 0.00000 -0.00588 -0.00588 2.90521 R12 2.10502 -0.01199 0.00000 -0.02358 -0.02358 2.08144 R13 2.10727 -0.01340 0.00000 -0.02644 -0.02644 2.08083 R14 2.10498 -0.01255 0.00000 -0.02469 -0.02469 2.08030 R15 2.10372 -0.01180 0.00000 -0.02317 -0.02317 2.08055 R16 2.10411 -0.01159 0.00000 -0.02276 -0.02276 2.08135 R17 2.10462 -0.01153 0.00000 -0.02266 -0.02266 2.08196 R18 2.54242 0.05793 0.00000 0.07136 0.07136 2.61378 R19 2.54464 0.05793 0.00000 0.07172 0.07172 2.61636 R20 2.53711 0.05915 0.00000 0.07236 0.07236 2.60946 R21 2.08364 -0.01068 0.00000 -0.02040 -0.02040 2.06325 R22 2.53513 0.06110 0.00000 0.07473 0.07474 2.60986 R23 2.08668 -0.01013 0.00000 -0.01942 -0.01942 2.06726 R24 2.53526 0.06084 0.00000 0.07451 0.07452 2.60978 R25 2.08563 -0.00960 0.00000 -0.01838 -0.01838 2.06724 R26 2.53370 0.06061 0.00000 0.07384 0.07384 2.60754 R27 2.08726 -0.01032 0.00000 -0.01980 -0.01980 2.06746 R28 2.08417 -0.00759 0.00000 -0.01450 -0.01450 2.06967 R29 2.54448 0.05766 0.00000 0.07125 0.07124 2.61572 R30 2.54319 0.05814 0.00000 0.07177 0.07177 2.61495 R31 2.53713 0.05891 0.00000 0.07205 0.07205 2.60918 R32 2.08407 -0.00805 0.00000 -0.01538 -0.01538 2.06869 R33 2.53507 0.06028 0.00000 0.07376 0.07377 2.60884 R34 2.08740 -0.01031 0.00000 -0.01979 -0.01979 2.06760 R35 2.53354 0.06228 0.00000 0.07607 0.07608 2.60963 R36 2.08652 -0.00978 0.00000 -0.01875 -0.01875 2.06777 R37 2.53627 0.05936 0.00000 0.07267 0.07267 2.60895 R38 2.08564 -0.00967 0.00000 -0.01851 -0.01851 2.06713 R39 2.08115 -0.00960 0.00000 -0.01828 -0.01828 2.06287 A1 1.82441 -0.00720 0.00000 -0.01951 -0.01943 1.80497 A2 1.92292 -0.00432 0.00000 -0.01369 -0.01340 1.90952 A3 1.95921 0.02058 0.00000 0.06500 0.06512 2.02433 A4 1.88268 0.00665 0.00000 0.01555 0.01507 1.89775 A5 1.94982 -0.00817 0.00000 -0.02246 -0.02219 1.92763 A6 1.92142 -0.00785 0.00000 -0.02589 -0.02602 1.89540 A7 1.77967 -0.00068 0.00000 0.00329 0.00337 1.78304 A8 1.97956 0.01743 0.00000 0.05776 0.05831 2.03786 A9 1.93316 -0.00695 0.00000 -0.02748 -0.02727 1.90589 A10 2.00675 -0.01099 0.00000 -0.03353 -0.03403 1.97272 A11 1.86774 0.00591 0.00000 0.01863 0.01845 1.88619 A12 1.89261 -0.00514 0.00000 -0.01995 -0.01982 1.87279 A13 1.84570 0.00114 0.00000 0.00116 0.00097 1.84667 A14 1.83147 0.00301 0.00000 0.00809 0.00805 1.83953 A15 1.91065 -0.00087 0.00000 -0.00491 -0.00487 1.90578 A16 1.94378 -0.00224 0.00000 -0.00360 -0.00360 1.94018 A17 1.92211 -0.00054 0.00000 -0.00212 -0.00209 1.92002 A18 1.92159 -0.00201 0.00000 -0.00305 -0.00305 1.91854 A19 1.93186 0.00260 0.00000 0.00554 0.00553 1.93739 A20 1.89253 0.00576 0.00000 0.01425 0.01416 1.90669 A21 1.93667 -0.00152 0.00000 -0.00484 -0.00487 1.93180 A22 1.94101 -0.00333 0.00000 -0.01148 -0.01153 1.92947 A23 1.94760 -0.00285 0.00000 -0.00898 -0.00902 1.93858 A24 1.88662 0.00221 0.00000 0.00650 0.00646 1.89308 A25 1.87148 0.00282 0.00000 0.01028 0.01027 1.88175 A26 1.87742 0.00318 0.00000 0.01016 0.01010 1.88752 A27 1.96626 -0.00240 0.00000 -0.00796 -0.00798 1.95828 A28 1.93655 -0.00206 0.00000 -0.00672 -0.00674 1.92981 A29 1.93555 -0.00138 0.00000 -0.00447 -0.00449 1.93106 A30 1.86015 0.00234 0.00000 0.00758 0.00755 1.86771 A31 1.88100 0.00202 0.00000 0.00657 0.00655 1.88756 A32 1.88036 0.00188 0.00000 0.00636 0.00635 1.88671 A33 2.13587 -0.00036 0.00000 -0.00041 -0.00043 2.13544 A34 2.08510 -0.00334 0.00000 -0.00755 -0.00757 2.07753 A35 2.06158 0.00375 0.00000 0.00834 0.00832 2.06989 A36 2.11046 -0.00160 0.00000 -0.00476 -0.00477 2.10569 A37 2.10385 -0.00263 0.00000 -0.00885 -0.00886 2.09499 A38 2.06864 0.00425 0.00000 0.01377 0.01376 2.08240 A39 2.09823 0.00027 0.00000 0.00106 0.00106 2.09929 A40 2.09399 -0.00104 0.00000 -0.00351 -0.00351 2.09048 A41 2.09092 0.00078 0.00000 0.00247 0.00247 2.09339 A42 2.08623 -0.00045 0.00000 -0.00014 -0.00013 2.08609 A43 2.10029 0.00007 0.00000 -0.00042 -0.00043 2.09986 A44 2.09662 0.00039 0.00000 0.00061 0.00060 2.09722 A45 2.09178 0.00016 0.00000 0.00125 0.00125 2.09303 A46 2.09614 0.00053 0.00000 0.00139 0.00138 2.09752 A47 2.09518 -0.00068 0.00000 -0.00257 -0.00258 2.09261 A48 2.11800 -0.00213 0.00000 -0.00570 -0.00570 2.11229 A49 2.09150 -0.00023 0.00000 -0.00139 -0.00139 2.09011 A50 2.07363 0.00236 0.00000 0.00711 0.00711 2.08074 A51 2.10475 -0.00338 0.00000 -0.00756 -0.00758 2.09718 A52 2.12053 -0.00007 0.00000 0.00037 0.00036 2.12088 A53 2.05737 0.00349 0.00000 0.00755 0.00752 2.06489 A54 2.11672 -0.00081 0.00000 -0.00284 -0.00286 2.11386 A55 2.09325 -0.00105 0.00000 -0.00336 -0.00335 2.08990 A56 2.07315 0.00186 0.00000 0.00621 0.00622 2.07937 A57 2.09367 -0.00006 0.00000 0.00021 0.00021 2.09387 A58 2.09523 -0.00063 0.00000 -0.00227 -0.00228 2.09295 A59 2.09417 0.00071 0.00000 0.00215 0.00214 2.09631 A60 2.08710 -0.00092 0.00000 -0.00122 -0.00121 2.08589 A61 2.10040 -0.00002 0.00000 -0.00096 -0.00097 2.09943 A62 2.09565 0.00095 0.00000 0.00222 0.00221 2.09786 A63 2.09368 0.00081 0.00000 0.00305 0.00307 2.09674 A64 2.09764 -0.00016 0.00000 -0.00071 -0.00072 2.09692 A65 2.09184 -0.00065 0.00000 -0.00232 -0.00233 2.08951 A66 2.11776 -0.00249 0.00000 -0.00669 -0.00669 2.11106 A67 2.09959 -0.00155 0.00000 -0.00580 -0.00581 2.09378 A68 2.06557 0.00407 0.00000 0.01265 0.01264 2.07822 D1 0.41543 0.00058 0.00000 0.00386 0.00374 0.41917 D2 2.58330 -0.00369 0.00000 -0.00308 -0.00276 2.58054 D3 -1.56714 -0.00307 0.00000 -0.00814 -0.00809 -1.57522 D4 2.43398 0.00247 0.00000 0.00520 0.00502 2.43901 D5 -1.68133 -0.00180 0.00000 -0.00174 -0.00148 -1.68280 D6 0.45142 -0.00117 0.00000 -0.00680 -0.00681 0.44461 D7 -1.70113 0.00371 0.00000 0.00766 0.00758 -1.69354 D8 0.46675 -0.00056 0.00000 0.00072 0.00108 0.46783 D9 2.59949 0.00007 0.00000 -0.00434 -0.00424 2.59525 D10 -0.03642 -0.00405 0.00000 -0.01365 -0.01350 -0.04992 D11 -2.08287 0.00143 0.00000 0.00460 0.00475 -2.07812 D12 2.08633 0.01182 0.00000 0.04032 0.04062 2.12695 D13 -1.76779 -0.00123 0.00000 0.00072 0.00067 -1.76712 D14 1.33791 0.00033 0.00000 0.01275 0.01266 1.35057 D15 2.47247 -0.00022 0.00000 -0.00238 -0.00205 2.47042 D16 -0.70501 0.00134 0.00000 0.00965 0.00994 -0.69507 D17 0.38113 0.00197 0.00000 0.00998 0.00975 0.39088 D18 -2.79636 0.00354 0.00000 0.02201 0.02174 -2.77462 D19 -0.64440 0.00154 0.00000 0.00507 0.00516 -0.63924 D20 -2.79394 -0.01341 0.00000 -0.04991 -0.04975 -2.84368 D21 1.38624 -0.00422 0.00000 -0.01689 -0.01664 1.36960 D22 -1.59162 -0.00318 0.00000 -0.02411 -0.02380 -1.61542 D23 1.51073 -0.00165 0.00000 -0.01249 -0.01222 1.49850 D24 0.44715 0.00092 0.00000 -0.00116 -0.00169 0.44547 D25 -2.73369 0.00244 0.00000 0.01046 0.00989 -2.72380 D26 2.53645 -0.00238 0.00000 -0.01360 -0.01331 2.52314 D27 -0.64439 -0.00086 0.00000 -0.00197 -0.00173 -0.64613 D28 0.64282 -0.00329 0.00000 -0.01325 -0.01329 0.62953 D29 2.70527 -0.00271 0.00000 -0.01375 -0.01377 2.69150 D30 -1.43582 -0.00151 0.00000 -0.01255 -0.01254 -1.44837 D31 -0.35773 0.00443 0.00000 0.01635 0.01642 -0.34131 D32 -2.41241 0.00405 0.00000 0.01868 0.01872 -2.39369 D33 1.73575 0.00247 0.00000 0.01516 0.01520 1.75094 D34 1.17633 -0.00115 0.00000 -0.00135 -0.00135 1.17497 D35 -3.00612 -0.00162 0.00000 -0.00410 -0.00410 -3.01023 D36 -0.90967 -0.00180 0.00000 -0.00511 -0.00510 -0.91477 D37 -3.10179 0.00168 0.00000 0.00441 0.00440 -3.09739 D38 -1.00106 0.00120 0.00000 0.00166 0.00165 -0.99941 D39 1.09540 0.00103 0.00000 0.00064 0.00065 1.09605 D40 -0.97284 0.00053 0.00000 0.00283 0.00283 -0.97001 D41 1.12790 0.00005 0.00000 0.00008 0.00008 1.12798 D42 -3.05883 -0.00012 0.00000 -0.00094 -0.00092 -3.05975 D43 1.17561 0.00033 0.00000 0.00052 0.00050 1.17611 D44 -3.02356 0.00027 0.00000 0.00016 0.00014 -3.02342 D45 -0.93443 0.00038 0.00000 0.00079 0.00077 -0.93366 D46 -0.84845 -0.00079 0.00000 -0.00539 -0.00537 -0.85382 D47 1.23556 -0.00086 0.00000 -0.00575 -0.00573 1.22984 D48 -2.95849 -0.00075 0.00000 -0.00512 -0.00510 -2.96359 D49 -2.97771 -0.00051 0.00000 -0.00436 -0.00436 -2.98208 D50 -0.89370 -0.00057 0.00000 -0.00473 -0.00472 -0.89842 D51 1.19544 -0.00046 0.00000 -0.00409 -0.00409 1.19134 D52 3.09155 0.00106 0.00000 0.00840 0.00843 3.09998 D53 -0.02616 -0.00013 0.00000 0.00006 0.00014 -0.02602 D54 -0.01130 -0.00030 0.00000 -0.00273 -0.00276 -0.01406 D55 -3.12901 -0.00149 0.00000 -0.01107 -0.01105 -3.14006 D56 -3.10368 -0.00045 0.00000 -0.00367 -0.00366 -3.10733 D57 0.02539 -0.00016 0.00000 -0.00172 -0.00172 0.02367 D58 0.00033 0.00093 0.00000 0.00728 0.00730 0.00763 D59 3.12940 0.00122 0.00000 0.00923 0.00924 3.13864 D60 0.01591 -0.00049 0.00000 -0.00325 -0.00325 0.01266 D61 -3.11618 -0.00073 0.00000 -0.00510 -0.00511 -3.12129 D62 3.13410 0.00059 0.00000 0.00463 0.00468 3.13877 D63 0.00200 0.00035 0.00000 0.00278 0.00282 0.00482 D64 -0.00925 0.00063 0.00000 0.00474 0.00475 -0.00450 D65 -3.14006 -0.00009 0.00000 -0.00069 -0.00068 -3.14074 D66 3.12286 0.00086 0.00000 0.00656 0.00658 3.12944 D67 -0.00795 0.00014 0.00000 0.00113 0.00115 -0.00680 D68 -0.00159 -0.00002 0.00000 -0.00033 -0.00032 -0.00191 D69 -3.12922 -0.00085 0.00000 -0.00640 -0.00640 -3.13562 D70 3.12924 0.00069 0.00000 0.00508 0.00510 3.13434 D71 0.00161 -0.00013 0.00000 -0.00099 -0.00098 0.00063 D72 0.00608 -0.00077 0.00000 -0.00581 -0.00580 0.00028 D73 -3.12312 -0.00105 0.00000 -0.00768 -0.00767 -3.13079 D74 3.13372 0.00006 0.00000 0.00029 0.00029 3.13401 D75 0.00452 -0.00021 0.00000 -0.00158 -0.00158 0.00294 D76 3.11277 0.00045 0.00000 0.00367 0.00364 3.11641 D77 -0.01638 0.00026 0.00000 0.00248 0.00247 -0.01391 D78 0.00580 -0.00100 0.00000 -0.00781 -0.00783 -0.00203 D79 -3.12335 -0.00119 0.00000 -0.00899 -0.00900 -3.13235 D80 -3.10090 -0.00091 0.00000 -0.00735 -0.00738 -3.10829 D81 0.01537 0.00022 0.00000 0.00059 0.00052 0.01590 D82 0.00574 0.00048 0.00000 0.00407 0.00409 0.00983 D83 3.12202 0.00161 0.00000 0.01201 0.01200 3.13401 D84 -0.01196 0.00084 0.00000 0.00630 0.00629 -0.00566 D85 -3.13711 -0.00004 0.00000 -0.00008 -0.00008 -3.13720 D86 3.11733 0.00101 0.00000 0.00741 0.00739 3.12472 D87 -0.00783 0.00013 0.00000 0.00102 0.00102 -0.00681 D88 0.00648 -0.00014 0.00000 -0.00084 -0.00085 0.00563 D89 -3.12597 -0.00077 0.00000 -0.00564 -0.00564 -3.13161 D90 3.13165 0.00073 0.00000 0.00550 0.00550 3.13714 D91 -0.00080 0.00009 0.00000 0.00070 0.00070 -0.00010 D92 0.00484 -0.00036 0.00000 -0.00277 -0.00278 0.00206 D93 -3.12874 -0.00071 0.00000 -0.00544 -0.00546 -3.13420 D94 3.13731 0.00027 0.00000 0.00199 0.00200 3.13931 D95 0.00374 -0.00008 0.00000 -0.00068 -0.00068 0.00305 D96 -0.01111 0.00020 0.00000 0.00116 0.00116 -0.00995 D97 -3.12786 -0.00083 0.00000 -0.00638 -0.00642 -3.13429 D98 3.12250 0.00055 0.00000 0.00382 0.00383 3.12633 D99 0.00574 -0.00048 0.00000 -0.00371 -0.00375 0.00200 Item Value Threshold Converged? Maximum Force 0.062277 0.000450 NO RMS Force 0.015191 0.000300 NO Maximum Displacement 0.669035 0.001800 NO RMS Displacement 0.144384 0.001200 NO Predicted change in Energy=-4.310439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008521 0.031513 -0.030722 2 6 0 -0.032637 0.008713 1.532105 3 8 0 1.350037 0.001536 1.852380 4 6 0 1.973795 -0.801483 0.858140 5 8 0 1.261649 -0.530376 -0.350089 6 6 0 3.432347 -0.375718 0.711507 7 1 0 4.002634 -0.621176 1.621297 8 1 0 3.900775 -0.888798 -0.142779 9 1 0 3.513128 0.709599 0.545903 10 6 0 1.868048 -2.295569 1.204607 11 1 0 0.830652 -2.661228 1.157107 12 1 0 2.455479 -2.899792 0.495433 13 1 0 2.253403 -2.487303 2.218778 14 6 0 -0.794880 1.124626 2.219456 15 6 0 -0.184037 2.297149 2.625876 16 6 0 -0.921440 3.310987 3.204813 17 6 0 -2.280386 3.159978 3.399352 18 6 0 -2.898290 1.989280 3.005751 19 6 0 -2.157310 0.982860 2.420898 20 1 0 -2.660865 0.063393 2.103844 21 1 0 -3.975165 1.860481 3.149650 22 1 0 -2.865217 3.963121 3.857210 23 1 0 -0.426985 4.239951 3.503578 24 1 0 0.888859 2.434413 2.477111 25 1 0 -0.469967 -0.949377 1.875784 26 1 0 -0.799683 -0.635182 -0.420060 27 6 0 -0.163561 1.401799 -0.681355 28 6 0 -1.383796 1.786939 -1.209230 29 6 0 -1.554144 3.034233 -1.776346 30 6 0 -0.498671 3.923153 -1.817356 31 6 0 0.724261 3.551725 -1.294368 32 6 0 0.888296 2.299180 -0.737351 33 1 0 1.860540 2.026193 -0.322783 34 1 0 1.565672 4.250414 -1.315165 35 1 0 -0.630434 4.916391 -2.257153 36 1 0 -2.528456 3.319846 -2.184094 37 1 0 -2.234204 1.098744 -1.169601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563180 0.000000 3 O 2.322209 1.419301 0.000000 4 C 2.326701 2.266366 1.422121 0.000000 5 O 1.425148 2.347008 2.267513 1.428450 0.000000 6 C 3.543489 3.581519 2.404148 1.526483 2.421330 7 H 4.386859 4.085110 2.734491 2.175111 3.377515 8 H 4.017726 4.368351 3.358514 2.173180 2.671409 9 H 3.632397 3.746503 2.624347 2.179543 2.722039 10 C 3.234634 3.004925 2.442260 1.537372 2.429137 11 H 3.060393 2.830985 2.800621 2.203363 2.645360 12 H 3.865318 3.965452 3.388364 2.183226 2.784649 13 H 4.064602 3.453635 2.672946 2.184378 3.378198 14 C 2.622319 1.516155 2.448825 3.637119 3.683871 15 C 3.495916 2.540904 2.867319 4.169250 4.352157 16 C 4.696495 3.806959 4.235700 5.549925 5.670915 17 C 5.168566 4.297611 5.054587 6.344209 6.342163 18 C 4.626422 3.782360 4.830080 6.011472 5.908927 19 C 3.395997 2.500630 3.686149 4.763625 4.653765 20 H 3.404749 2.690252 4.019253 4.876460 4.664811 21 H 5.403162 4.646399 5.787604 6.908487 6.737106 22 H 6.223687 5.391379 6.122244 7.423740 7.411067 23 H 5.511564 4.684612 4.883485 6.178846 6.360680 24 H 3.587261 2.761559 2.553794 3.777456 4.113637 25 H 2.193136 1.107840 2.053582 2.651310 2.851064 26 H 1.105443 2.194063 3.192287 3.058371 2.065180 27 C 1.524810 2.618633 3.266731 3.434063 2.423688 28 C 2.522257 3.535907 4.476044 4.716712 3.620283 29 C 3.801642 4.734406 5.549701 5.839486 4.761232 30 C 4.310124 5.172902 5.680120 5.966034 5.008545 31 C 3.811255 4.595082 4.785130 5.014484 4.224216 32 C 2.538881 3.353324 3.492718 3.652125 2.880235 33 H 2.749079 3.330908 3.015159 3.066457 2.625921 34 H 4.682628 5.352903 5.304037 5.514661 4.886692 35 H 5.404239 6.229056 6.705694 7.012927 6.073232 36 H 4.669070 5.568020 6.507459 6.819884 5.705496 37 H 2.718399 3.651613 4.814875 5.042803 3.942920 6 7 8 9 10 6 C 0.000000 7 H 1.101451 0.000000 8 H 1.101127 1.787165 0.000000 9 H 1.100847 1.779621 1.783094 0.000000 10 C 2.525076 2.744755 2.815392 3.488727 0.000000 11 H 3.491552 3.799837 3.775827 4.351060 1.100979 12 H 2.715126 2.975458 2.557399 3.761498 1.101403 13 H 2.849662 2.626638 3.293328 3.821728 1.101728 14 C 4.732271 5.140210 5.628783 4.640254 4.451834 15 C 4.887459 5.201347 5.873789 4.529418 5.227247 16 C 6.226061 6.497379 7.217917 5.788127 6.573852 17 C 7.236088 7.545525 8.194268 6.907339 7.196485 18 C 7.136787 7.506926 8.026447 6.985321 6.657479 19 C 6.001001 6.415388 6.839293 5.978640 5.332069 20 H 6.265672 6.715929 7.000649 6.400230 5.185015 21 H 8.112728 8.493513 8.968224 8.011152 7.429608 22 H 8.269237 8.554675 9.236865 7.888818 8.283194 23 H 6.632835 6.840692 7.637374 6.060999 7.298319 24 H 4.181330 4.445744 5.194150 3.686643 4.995078 25 H 4.112503 4.491842 4.814732 4.515067 2.780112 26 H 4.388376 5.218197 4.715454 4.619725 3.537402 27 C 4.246197 5.172216 4.696352 3.937428 4.621127 28 C 5.617967 6.544045 6.018602 5.312345 5.750476 29 C 6.533167 7.468853 6.914828 6.039371 7.000305 30 C 6.350460 7.262025 6.731582 5.657424 7.307949 31 C 5.175140 6.054910 5.579842 4.386576 6.460957 32 C 3.965661 4.877581 4.426257 3.326146 5.083584 33 H 3.051149 3.921297 3.562601 2.284531 4.583732 34 H 5.384512 6.188213 5.765301 4.448992 7.020725 35 H 7.302434 8.195873 7.661765 6.536308 8.380845 36 H 7.587679 8.524541 7.950765 7.125097 7.895912 37 H 6.149993 7.045948 6.530134 6.010508 5.829811 11 12 13 14 15 11 H 0.000000 12 H 1.770534 0.000000 13 H 1.783709 1.783508 0.000000 14 C 4.254835 5.452799 4.726316 0.000000 15 C 5.269950 6.205967 5.384963 1.383155 0.000000 16 C 6.552120 7.570872 6.683716 2.401483 1.380869 17 C 6.970843 8.220826 7.337628 2.782363 2.395291 18 C 6.240970 7.672520 6.870157 2.406288 2.757944 19 C 4.878981 6.329314 5.615805 1.384519 2.379743 20 H 4.528858 6.127350 5.537986 2.149763 3.375923 21 H 6.892891 8.429605 7.652765 3.394254 3.851969 22 H 8.051832 9.311870 8.395993 3.876286 3.388270 23 H 7.396881 8.266406 7.354668 3.389627 2.145662 24 H 5.264157 5.902125 5.113903 2.148698 1.091823 25 H 2.266834 3.777264 3.146364 2.127244 3.344297 26 H 3.041432 4.069725 4.440175 3.172380 4.272624 27 C 4.569091 5.171836 5.420112 2.981626 3.426346 28 C 5.503592 6.293755 6.576443 3.541379 4.050651 29 C 6.835984 7.513368 7.806779 4.493275 4.669052 30 C 7.346332 7.786435 8.059668 4.920909 4.741856 31 C 6.679958 6.915386 7.151947 4.532721 4.215126 32 C 5.310173 5.568225 5.789010 3.599356 3.530042 33 H 5.022216 5.028792 5.194759 3.785110 3.598375 34 H 7.377207 7.429365 7.639278 5.276012 4.733766 35 H 8.438735 8.842641 9.119494 5.868948 5.559107 36 H 7.630234 8.408529 8.716332 5.216851 5.447754 37 H 5.379991 6.383867 6.669293 3.682123 4.477165 16 17 18 19 20 16 C 0.000000 17 C 1.381080 0.000000 18 C 2.386308 1.381036 0.000000 19 C 2.749922 2.390055 1.379850 0.000000 20 H 3.845074 3.378157 2.139824 1.095221 0.000000 21 H 3.381160 2.150190 1.094055 2.146135 2.459801 22 H 2.151550 1.093938 2.149913 3.383206 4.280646 23 H 1.093948 2.147627 3.379453 3.843809 4.938938 24 H 2.138952 3.379510 3.849688 3.374805 4.285043 25 H 4.485627 4.741906 3.976089 2.622559 2.424407 26 H 5.359737 5.584231 4.798764 3.540092 3.212802 27 C 4.395644 4.921820 4.628026 3.711404 3.973058 28 C 4.692576 4.891640 4.483380 3.797722 3.946894 29 C 5.028803 5.227915 5.076131 4.710499 5.010648 30 C 5.076974 5.565158 5.723669 5.418413 5.911737 31 C 4.796762 5.586804 5.835678 5.357772 5.930884 32 C 4.454162 5.281461 5.333393 4.580715 5.066327 33 H 4.672692 5.682168 5.807492 4.975887 5.494015 34 H 5.243898 6.181253 6.611354 6.204488 6.861806 35 H 5.700446 6.148445 6.435006 6.299855 6.833193 36 H 5.623424 5.591240 5.370444 5.177374 5.385947 37 H 5.074728 5.012599 4.320605 3.593191 3.459686 21 22 23 24 25 21 H 0.000000 22 H 2.480669 0.000000 23 H 4.286808 2.479248 0.000000 24 H 4.943726 4.281905 2.458668 0.000000 25 H 4.669523 5.813425 5.438813 3.695678 0.000000 26 H 5.390255 6.611041 6.269032 4.546118 2.340584 27 C 5.423589 5.870085 5.063414 3.485654 3.487245 28 C 5.071532 5.709570 5.398454 4.378731 4.223721 29 C 5.612885 5.858217 5.531893 4.941654 5.512045 30 C 6.404044 6.148401 5.330838 4.752266 6.114054 31 C 6.685373 6.292246 4.981898 3.936945 5.633468 32 C 6.241353 6.161781 4.845826 3.217305 4.384800 33 H 6.792695 6.599759 4.977402 2.991691 4.372525 34 H 7.506480 6.816802 5.214506 4.258791 6.431471 35 H 7.054029 6.579393 5.803876 5.557132 7.177336 36 H 5.715902 6.084782 6.132894 5.847124 6.240693 37 H 4.718805 5.819937 5.913698 4.983577 4.072064 26 27 28 29 30 26 H 0.000000 27 C 2.149935 0.000000 28 C 2.613551 1.384181 0.000000 29 C 3.984135 2.407813 1.380718 0.000000 30 C 4.777181 2.785681 2.390956 1.380537 0.000000 31 C 4.540596 2.405451 2.750567 2.385630 1.380956 32 C 3.400063 1.383774 2.376439 2.754147 2.393194 33 H 3.764195 2.148354 3.371757 3.845654 3.376105 34 H 5.501379 3.392133 3.844385 3.380094 2.149607 35 H 5.850087 3.879879 3.385139 2.151031 1.094214 36 H 4.662909 3.395564 2.147187 1.094129 2.149070 37 H 2.371953 2.148905 1.094705 2.139332 3.377713 31 32 33 34 35 31 C 0.000000 32 C 1.380596 0.000000 33 H 2.135967 1.091626 0.000000 34 H 1.093879 2.144766 2.453351 0.000000 35 H 2.150457 3.386168 4.277848 2.480675 0.000000 36 H 3.380170 3.848249 4.939768 4.287527 2.481286 37 H 3.845153 3.373114 4.283012 4.938955 4.281271 36 37 36 H 0.000000 37 H 2.459487 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 0.923671 0.372147 -1.056894 2 6 0 0.766099 -1.080468 -0.501364 3 8 0 1.691549 -1.091077 0.574669 4 6 0 2.797773 -0.309153 0.141901 5 8 0 2.234190 0.745477 -0.639509 6 6 0 3.511721 0.268389 1.361276 7 1 0 3.989208 -0.532243 1.947952 8 1 0 4.288724 0.984321 1.051134 9 1 0 2.804978 0.794117 2.021569 10 6 0 3.762534 -1.140942 -0.718841 11 1 0 3.315121 -1.432475 -1.681641 12 1 0 4.672336 -0.563964 -0.947852 13 1 0 4.063547 -2.058490 -0.188464 14 6 0 -0.629237 -1.505592 -0.087806 15 6 0 -1.090998 -1.368366 1.208752 16 6 0 -2.385038 -1.721951 1.536225 17 6 0 -3.232415 -2.232753 0.572682 18 6 0 -2.778120 -2.382658 -0.722850 19 6 0 -1.486345 -2.020444 -1.045504 20 1 0 -1.141319 -2.134668 -2.078664 21 1 0 -3.442021 -2.780981 -1.495852 22 1 0 -4.257917 -2.512292 0.831344 23 1 0 -2.741310 -1.589641 2.562035 24 1 0 -0.435425 -0.963605 1.982361 25 1 0 1.117960 -1.802491 -1.264376 26 1 0 0.896394 0.347856 -2.161733 27 6 0 -0.101263 1.389463 -0.567382 28 6 0 -1.165218 1.749179 -1.376432 29 6 0 -2.120819 2.645976 -0.941731 30 6 0 -2.027652 3.194633 0.321668 31 6 0 -0.971189 2.844482 1.139176 32 6 0 -0.015152 1.953958 0.693079 33 1 0 0.808860 1.684025 1.356243 34 1 0 -0.890974 3.267638 2.144700 35 1 0 -2.787120 3.898692 0.674956 36 1 0 -2.956006 2.913341 -1.596023 37 1 0 -1.261060 1.310249 -2.374697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4840177 0.3587022 0.2556285 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 1444.5421084607 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= 3.96D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 -0.023204 -0.001597 0.017564 Ang= -3.34 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) = -809.088131480 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0091 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 -0.006567011 0.001045282 -0.008933067 2 6 -0.005494322 -0.003237310 0.007127621 3 8 0.002684486 0.003160092 0.001506858 4 6 0.005419182 -0.003974999 0.002613471 5 8 0.002686927 -0.000308868 -0.000511632 6 6 0.004757761 0.004362476 -0.000244042 7 1 -0.003159672 0.000076470 -0.003393124 8 1 -0.003283160 0.001243968 0.003719062 9 1 -0.002022965 -0.004598796 0.000652048 10 6 -0.000375931 -0.007533068 0.001576539 11 1 0.003590086 0.003054379 0.000401837 12 1 -0.002350507 0.003325247 0.001821307 13 1 -0.000818965 0.001793830 -0.004045829 14 6 0.010817862 -0.010968650 -0.006202203 15 6 0.020975091 0.005087853 -0.003291930 16 6 0.007383249 0.015260030 0.005859746 17 6 -0.010507299 0.014424350 0.007919972 18 6 -0.018604209 -0.001241831 0.002034132 19 6 -0.009955898 -0.017318770 -0.005852466 20 1 0.002510888 0.002761500 0.001779571 21 1 0.004555419 0.000193146 -0.000372465 22 1 0.002469585 -0.003287857 -0.001696389 23 1 -0.001560531 -0.004200780 -0.000785565 24 1 -0.004156682 -0.002755899 0.000282911 25 1 -0.000668402 0.003500803 -0.004830326 26 1 0.002440455 0.003407608 0.002092022 27 6 0.000689699 -0.014803993 0.007094910 28 6 -0.015951724 -0.012742302 0.000503385 29 6 -0.016787817 0.005759418 -0.006331491 30 6 -0.002562472 0.018200899 -0.008229428 31 6 0.013699840 0.010987744 -0.000335477 32 6 0.019387056 -0.002906947 0.008253837 33 1 -0.004193607 -0.000670273 -0.002456032 34 1 -0.003195756 -0.002909837 -0.000221049 35 1 0.000468458 -0.004289806 0.001500244 36 1 0.004039226 -0.001563444 0.001511179 37 1 0.003641659 0.001668337 -0.000518142 ------------------------------------------------------------------- Cartesian Forces: Max 0.020975091 RMS 0.006872796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015670742 RMS 0.003996164 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= -3.98D-02 DEPred=-4.31D-02 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4654D-01 Trust test= 9.24D-01 RLast= 3.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00268 0.00472 0.00559 0.00781 Eigenvalues --- 0.01699 0.01851 0.01892 0.02808 0.02810 Eigenvalues --- 0.02822 0.02829 0.02831 0.02835 0.02845 Eigenvalues --- 0.02848 0.02855 0.02855 0.02862 0.02863 Eigenvalues --- 0.02863 0.02864 0.02867 0.02868 0.04359 Eigenvalues --- 0.04597 0.04994 0.05071 0.05322 0.05436 Eigenvalues --- 0.05487 0.05490 0.05514 0.07480 0.08452 Eigenvalues --- 0.09025 0.09321 0.13937 0.14763 0.15956 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17671 0.19531 0.20173 0.21999 0.21999 Eigenvalues --- 0.22000 0.22000 0.23443 0.23475 0.24979 Eigenvalues --- 0.24999 0.27571 0.28479 0.28738 0.30121 Eigenvalues --- 0.30727 0.31692 0.31799 0.32057 0.32155 Eigenvalues --- 0.32188 0.32205 0.32233 0.32254 0.33008 Eigenvalues --- 0.33182 0.33202 0.33224 0.33259 0.33280 Eigenvalues --- 0.33342 0.33368 0.33391 0.33524 0.37718 Eigenvalues --- 0.38871 0.41802 0.42892 0.50218 0.50280 Eigenvalues --- 0.50444 0.50455 0.56014 0.56050 0.56427 Eigenvalues --- 0.56590 0.56737 0.56897 0.56915 0.59780 RFO step: Lambda=-3.06865796D-03 EMin= 2.30398612D-03 Quartic linear search produced a step of 0.40307. Iteration 1 RMS(Cart)= 0.08238849 RMS(Int)= 0.00179479 Iteration 2 RMS(Cart)= 0.00420743 RMS(Int)= 0.00011966 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00011962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95398 0.00428 0.02185 -0.00901 0.01277 2.96675 R2 2.69314 0.00377 0.00457 0.00743 0.01211 2.70525 R3 2.08898 -0.00454 -0.00924 -0.00794 -0.01718 2.07181 R4 2.88147 -0.00319 0.00192 -0.01715 -0.01523 2.86624 R5 2.68209 0.00327 0.00597 0.00322 0.00915 2.69124 R6 2.86512 -0.00364 0.00034 -0.01686 -0.01652 2.84860 R7 2.09351 -0.00426 -0.00811 -0.00823 -0.01634 2.07717 R8 2.68742 0.00048 0.00044 -0.00043 -0.00010 2.68732 R9 2.69938 0.00285 0.00398 0.00553 0.00965 2.70903 R10 2.88464 -0.00330 -0.00848 -0.00495 -0.01343 2.87120 R11 2.90521 -0.00069 -0.00237 -0.00028 -0.00266 2.90256 R12 2.08144 -0.00446 -0.00951 -0.00702 -0.01652 2.06492 R13 2.08083 -0.00486 -0.01066 -0.00737 -0.01802 2.06280 R14 2.08030 -0.00478 -0.00995 -0.00783 -0.01778 2.06252 R15 2.08055 -0.00442 -0.00934 -0.00703 -0.01637 2.06418 R16 2.08135 -0.00425 -0.00918 -0.00652 -0.01569 2.06566 R17 2.08196 -0.00432 -0.00913 -0.00691 -0.01604 2.06592 R18 2.61378 0.01443 0.02876 0.00005 0.02882 2.64260 R19 2.61636 0.01492 0.02891 0.00132 0.03025 2.64661 R20 2.60946 0.01463 0.02917 -0.00032 0.02884 2.63830 R21 2.06325 -0.00447 -0.00822 -0.00807 -0.01629 2.04696 R22 2.60986 0.01516 0.03012 -0.00030 0.02981 2.63967 R23 2.06726 -0.00449 -0.00783 -0.00874 -0.01657 2.05069 R24 2.60978 0.01523 0.03004 0.00006 0.03008 2.63986 R25 2.06724 -0.00445 -0.00741 -0.00906 -0.01647 2.05077 R26 2.60754 0.01500 0.02976 -0.00030 0.02947 2.63701 R27 2.06746 -0.00455 -0.00798 -0.00884 -0.01682 2.05065 R28 2.06967 -0.00399 -0.00585 -0.00911 -0.01495 2.05472 R29 2.61572 0.01464 0.02872 0.00076 0.02948 2.64520 R30 2.61495 0.01498 0.02893 0.00131 0.03026 2.64521 R31 2.60918 0.01466 0.02904 -0.00007 0.02895 2.63813 R32 2.06869 -0.00390 -0.00620 -0.00828 -0.01448 2.05421 R33 2.60884 0.01496 0.02973 -0.00029 0.02942 2.63826 R34 2.06760 -0.00457 -0.00798 -0.00890 -0.01688 2.05073 R35 2.60963 0.01567 0.03067 0.00022 0.03089 2.64052 R36 2.06777 -0.00455 -0.00756 -0.00935 -0.01691 2.05086 R37 2.60895 0.01449 0.02929 -0.00080 0.02852 2.63747 R38 2.06713 -0.00431 -0.00746 -0.00845 -0.01591 2.05123 R39 2.06287 -0.00450 -0.00737 -0.00921 -0.01658 2.04630 A1 1.80497 -0.00253 -0.00783 -0.00204 -0.01005 1.79493 A2 1.90952 -0.00060 -0.00540 -0.00829 -0.01354 1.89597 A3 2.02433 0.00265 0.02625 -0.01828 0.00797 2.03229 A4 1.89775 0.00195 0.00607 0.00736 0.01315 1.91090 A5 1.92763 0.00031 -0.00894 0.02721 0.01853 1.94616 A6 1.89540 -0.00169 -0.01049 -0.00422 -0.01484 1.88056 A7 1.78304 0.00132 0.00136 0.00962 0.01091 1.79394 A8 2.03786 0.00281 0.02350 -0.01163 0.01231 2.05017 A9 1.90589 -0.00311 -0.01099 -0.02715 -0.03818 1.86771 A10 1.97272 -0.00391 -0.01371 -0.02264 -0.03650 1.93622 A11 1.88619 0.00186 0.00744 0.02972 0.03752 1.92372 A12 1.87279 0.00095 -0.00799 0.02353 0.01577 1.88855 A13 1.84667 -0.00029 0.00039 0.01083 0.01101 1.85767 A14 1.83953 0.00030 0.00325 -0.00663 -0.00358 1.83594 A15 1.90578 -0.00090 -0.00196 -0.01079 -0.01284 1.89294 A16 1.94018 -0.00005 -0.00145 0.00916 0.00780 1.94797 A17 1.92002 -0.00050 -0.00084 -0.00867 -0.00957 1.91045 A18 1.91854 -0.00044 -0.00123 0.00483 0.00367 1.92221 A19 1.93739 0.00149 0.00223 0.01090 0.01313 1.95052 A20 1.90669 0.00145 0.00571 0.00811 0.01378 1.92047 A21 1.93180 -0.00097 -0.00196 -0.00554 -0.00756 1.92424 A22 1.92947 -0.00167 -0.00465 -0.00944 -0.01420 1.91528 A23 1.93858 -0.00170 -0.00363 -0.00821 -0.01191 1.92667 A24 1.89308 0.00114 0.00260 0.00362 0.00612 1.89920 A25 1.88175 0.00165 0.00414 0.01135 0.01547 1.89722 A26 1.88752 0.00175 0.00407 0.00930 0.01326 1.90078 A27 1.95828 -0.00174 -0.00322 -0.01113 -0.01442 1.94385 A28 1.92981 -0.00116 -0.00272 -0.00574 -0.00851 1.92130 A29 1.93106 -0.00100 -0.00181 -0.00593 -0.00779 1.92328 A30 1.86771 0.00151 0.00304 0.00849 0.01146 1.87917 A31 1.88756 0.00140 0.00264 0.00752 0.01009 1.89764 A32 1.88671 0.00122 0.00256 0.00817 0.01071 1.89742 A33 2.13544 -0.00222 -0.00017 -0.01193 -0.01222 2.12322 A34 2.07753 0.00025 -0.00305 0.00553 0.00236 2.07989 A35 2.06989 0.00198 0.00335 0.00684 0.01017 2.08006 A36 2.10569 -0.00116 -0.00192 -0.00476 -0.00680 2.09889 A37 2.09499 -0.00163 -0.00357 -0.01015 -0.01389 2.08109 A38 2.08240 0.00279 0.00555 0.01530 0.02067 2.10307 A39 2.09929 0.00022 0.00043 0.00084 0.00128 2.10057 A40 2.09048 -0.00053 -0.00142 -0.00235 -0.00377 2.08671 A41 2.09339 0.00031 0.00099 0.00154 0.00252 2.09591 A42 2.08609 0.00019 -0.00005 0.00165 0.00156 2.08765 A43 2.09986 -0.00017 -0.00017 -0.00116 -0.00137 2.09849 A44 2.09722 -0.00002 0.00024 -0.00043 -0.00023 2.09700 A45 2.09303 0.00014 0.00050 0.00078 0.00122 2.09425 A46 2.09752 0.00017 0.00056 0.00062 0.00109 2.09861 A47 2.09261 -0.00031 -0.00104 -0.00126 -0.00239 2.09022 A48 2.11229 -0.00137 -0.00230 -0.00519 -0.00748 2.10481 A49 2.09011 0.00007 -0.00056 -0.00033 -0.00095 2.08916 A50 2.08074 0.00131 0.00287 0.00566 0.00847 2.08920 A51 2.09718 -0.00216 -0.00305 -0.00781 -0.01099 2.08619 A52 2.12088 0.00051 0.00014 0.00280 0.00281 2.12370 A53 2.06489 0.00167 0.00303 0.00539 0.00841 2.07330 A54 2.11386 -0.00076 -0.00115 -0.00330 -0.00444 2.10942 A55 2.08990 -0.00036 -0.00135 -0.00199 -0.00338 2.08652 A56 2.07937 0.00112 0.00251 0.00541 0.00788 2.08725 A57 2.09387 0.00001 0.00008 0.00014 0.00015 2.09402 A58 2.09295 -0.00031 -0.00092 -0.00139 -0.00239 2.09057 A59 2.09631 0.00030 0.00086 0.00143 0.00221 2.09853 A60 2.08589 -0.00002 -0.00049 0.00093 0.00044 2.08633 A61 2.09943 -0.00018 -0.00039 -0.00115 -0.00159 2.09784 A62 2.09786 0.00019 0.00089 0.00027 0.00112 2.09898 A63 2.09674 0.00051 0.00124 0.00198 0.00327 2.10002 A64 2.09692 -0.00022 -0.00029 -0.00108 -0.00143 2.09549 A65 2.08951 -0.00029 -0.00094 -0.00085 -0.00185 2.08766 A66 2.11106 -0.00142 -0.00270 -0.00506 -0.00785 2.10322 A67 2.09378 -0.00081 -0.00234 -0.00524 -0.00781 2.08597 A68 2.07822 0.00224 0.00510 0.01078 0.01564 2.09385 D1 0.41917 0.00022 0.00151 -0.03054 -0.02902 0.39015 D2 2.58054 -0.00207 -0.00111 -0.05899 -0.05988 2.52066 D3 -1.57522 -0.00129 -0.00326 -0.05804 -0.06111 -1.63633 D4 2.43901 0.00091 0.00202 -0.02674 -0.02478 2.41423 D5 -1.68280 -0.00138 -0.00060 -0.05520 -0.05564 -1.73845 D6 0.44461 -0.00060 -0.00274 -0.05425 -0.05686 0.38775 D7 -1.69354 0.00012 0.00306 -0.05266 -0.04962 -1.74316 D8 0.46783 -0.00217 0.00044 -0.08111 -0.08049 0.38735 D9 2.59525 -0.00139 -0.00171 -0.08016 -0.08171 2.51354 D10 -0.04992 -0.00071 -0.00544 0.02009 0.01475 -0.03517 D11 -2.07812 0.00039 0.00191 0.02739 0.02960 -2.04852 D12 2.12695 0.00107 0.01637 0.01182 0.02828 2.15524 D13 -1.76712 -0.00025 0.00027 0.04562 0.04595 -1.72117 D14 1.35057 0.00025 0.00510 0.06474 0.06976 1.42033 D15 2.47042 0.00103 -0.00082 0.04039 0.03968 2.51010 D16 -0.69507 0.00153 0.00401 0.05951 0.06349 -0.63158 D17 0.39088 -0.00049 0.00393 0.01786 0.02184 0.41272 D18 -2.77462 0.00001 0.00876 0.03698 0.04565 -2.72897 D19 -0.63924 -0.00022 0.00208 0.02552 0.02784 -0.61140 D20 -2.84368 -0.00232 -0.02005 0.04637 0.02644 -2.81724 D21 1.36960 -0.00237 -0.00671 0.01111 0.00491 1.37452 D22 -1.61542 -0.00102 -0.00959 -0.00760 -0.01692 -1.63234 D23 1.49850 -0.00051 -0.00493 0.01114 0.00630 1.50480 D24 0.44547 -0.00025 -0.00068 -0.02143 -0.02232 0.42315 D25 -2.72380 0.00026 0.00399 -0.00270 0.00090 -2.72290 D26 2.52314 0.00036 -0.00536 0.01745 0.01230 2.53544 D27 -0.64613 0.00087 -0.00070 0.03619 0.03552 -0.61061 D28 0.62953 -0.00086 -0.00536 -0.01971 -0.02507 0.60445 D29 2.69150 -0.00173 -0.00555 -0.03883 -0.04435 2.64715 D30 -1.44837 -0.00050 -0.00506 -0.02639 -0.03147 -1.47984 D31 -0.34131 0.00069 0.00662 -0.00183 0.00475 -0.33656 D32 -2.39369 0.00183 0.00755 0.01888 0.02639 -2.36729 D33 1.75094 0.00058 0.00613 0.00775 0.01387 1.76481 D34 1.17497 0.00045 -0.00055 0.01338 0.01279 1.18776 D35 -3.01023 0.00015 -0.00165 0.00811 0.00643 -3.00379 D36 -0.91477 0.00013 -0.00206 0.00815 0.00610 -0.90867 D37 -3.09739 0.00003 0.00177 -0.00552 -0.00375 -3.10115 D38 -0.99941 -0.00027 0.00066 -0.01079 -0.01010 -1.00951 D39 1.09605 -0.00030 0.00026 -0.01074 -0.01044 1.08560 D40 -0.97001 0.00013 0.00114 0.00197 0.00310 -0.96691 D41 1.12798 -0.00016 0.00003 -0.00329 -0.00325 1.12472 D42 -3.05975 -0.00019 -0.00037 -0.00325 -0.00359 -3.06334 D43 1.17611 -0.00031 0.00020 -0.08611 -0.08596 1.09015 D44 -3.02342 -0.00034 0.00006 -0.08661 -0.08659 -3.11002 D45 -0.93366 -0.00021 0.00031 -0.08396 -0.08372 -1.01738 D46 -0.85382 -0.00039 -0.00217 -0.08638 -0.08850 -0.94232 D47 1.22984 -0.00042 -0.00231 -0.08688 -0.08914 1.14070 D48 -2.96359 -0.00029 -0.00206 -0.08423 -0.08626 -3.04985 D49 -2.98208 -0.00045 -0.00176 -0.08598 -0.08773 -3.06981 D50 -0.89842 -0.00048 -0.00190 -0.08649 -0.08837 -0.98679 D51 1.19134 -0.00036 -0.00165 -0.08384 -0.08549 1.10585 D52 3.09998 0.00075 0.00340 0.02944 0.03269 3.13267 D53 -0.02602 -0.00011 0.00005 -0.00027 0.00004 -0.02598 D54 -0.01406 0.00027 -0.00111 0.01080 0.00959 -0.00447 D55 -3.14006 -0.00059 -0.00445 -0.01891 -0.02306 3.12006 D56 -3.10733 -0.00024 -0.00147 -0.01231 -0.01383 -3.12116 D57 0.02367 0.00015 -0.00069 0.00305 0.00224 0.02591 D58 0.00763 0.00018 0.00294 0.00541 0.00846 0.01609 D59 3.13864 0.00058 0.00372 0.02077 0.02452 -3.12002 D60 0.01266 -0.00054 -0.00131 -0.01971 -0.02102 -0.00836 D61 -3.12129 -0.00068 -0.00206 -0.02487 -0.02695 3.13495 D62 3.13877 0.00027 0.00188 0.00957 0.01174 -3.13268 D63 0.00482 0.00013 0.00114 0.00440 0.00581 0.01063 D64 -0.00450 0.00034 0.00192 0.01211 0.01415 0.00965 D65 -3.14074 -0.00004 -0.00027 -0.00129 -0.00151 3.14093 D66 3.12944 0.00048 0.00265 0.01727 0.02008 -3.13367 D67 -0.00680 0.00010 0.00046 0.00387 0.00442 -0.00238 D68 -0.00191 0.00010 -0.00013 0.00394 0.00382 0.00191 D69 -3.13562 -0.00048 -0.00258 -0.01730 -0.01994 3.12763 D70 3.13434 0.00048 0.00205 0.01731 0.01947 -3.12938 D71 0.00063 -0.00010 -0.00039 -0.00393 -0.00430 -0.00367 D72 0.00028 -0.00036 -0.00234 -0.01278 -0.01516 -0.01488 D73 -3.13079 -0.00075 -0.00309 -0.02802 -0.03117 3.12123 D74 3.13401 0.00022 0.00012 0.00840 0.00851 -3.14067 D75 0.00294 -0.00017 -0.00064 -0.00684 -0.00750 -0.00456 D76 3.11641 0.00022 0.00147 0.01027 0.01161 3.12802 D77 -0.01391 -0.00009 0.00100 -0.00171 -0.00075 -0.01466 D78 -0.00203 -0.00025 -0.00316 -0.00821 -0.01144 -0.01348 D79 -3.13235 -0.00056 -0.00363 -0.02020 -0.02381 3.12703 D80 -3.10829 -0.00050 -0.00298 -0.02076 -0.02380 -3.13208 D81 0.01590 0.00042 0.00021 0.01247 0.01236 0.02826 D82 0.00983 -0.00006 0.00165 -0.00216 -0.00042 0.00941 D83 3.13401 0.00086 0.00484 0.03107 0.03574 -3.11343 D84 -0.00566 0.00037 0.00254 0.01237 0.01489 0.00923 D85 -3.13720 -0.00019 -0.00003 -0.00748 -0.00748 3.13850 D86 3.12472 0.00066 0.00298 0.02423 0.02719 -3.13128 D87 -0.00681 0.00010 0.00041 0.00439 0.00481 -0.00200 D88 0.00563 -0.00017 -0.00034 -0.00601 -0.00635 -0.00072 D89 -3.13161 -0.00050 -0.00227 -0.01780 -0.02011 3.13146 D90 3.13714 0.00039 0.00222 0.01385 0.01610 -3.12994 D91 -0.00010 0.00006 0.00028 0.00206 0.00234 0.00224 D92 0.00206 -0.00012 -0.00112 -0.00416 -0.00534 -0.00328 D93 -3.13420 -0.00040 -0.00220 -0.01476 -0.01708 3.13191 D94 3.13931 0.00021 0.00080 0.00761 0.00842 -3.13545 D95 0.00305 -0.00007 -0.00028 -0.00299 -0.00331 -0.00026 D96 -0.00995 0.00025 0.00047 0.00835 0.00881 -0.00114 D97 -3.13429 -0.00063 -0.00259 -0.02443 -0.02728 3.12162 D98 3.12633 0.00052 0.00155 0.01891 0.02049 -3.13636 D99 0.00200 -0.00036 -0.00151 -0.01388 -0.01560 -0.01360 Item Value Threshold Converged? Maximum Force 0.015671 0.000450 NO RMS Force 0.003996 0.000300 NO Maximum Displacement 0.325686 0.001800 NO RMS Displacement 0.083600 0.001200 NO Predicted change in Energy=-4.210760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009998 0.037841 -0.062242 2 6 0 -0.072276 -0.012866 1.504715 3 8 0 1.297972 -0.046364 1.891337 4 6 0 1.977196 -0.807211 0.900355 5 8 0 1.307609 -0.504043 -0.330426 6 6 0 3.416063 -0.324895 0.825957 7 1 0 3.950439 -0.586229 1.742558 8 1 0 3.919122 -0.795032 -0.021079 9 1 0 3.447830 0.758687 0.699159 10 6 0 1.895882 -2.313548 1.189370 11 1 0 0.862663 -2.667443 1.169949 12 1 0 2.452029 -2.871666 0.431696 13 1 0 2.323699 -2.533107 2.171172 14 6 0 -0.800698 1.109258 2.199357 15 6 0 -0.126374 2.238035 2.675474 16 6 0 -0.831636 3.265265 3.305223 17 6 0 -2.217631 3.180143 3.456787 18 6 0 -2.895832 2.053930 2.984379 19 6 0 -2.188329 1.021438 2.367394 20 1 0 -2.718422 0.138532 2.018508 21 1 0 -3.970715 1.971309 3.108326 22 1 0 -2.763836 3.979462 3.947150 23 1 0 -0.296132 4.133268 3.675923 24 1 0 0.949420 2.297827 2.564028 25 1 0 -0.565237 -0.958703 1.770432 26 1 0 -0.756894 -0.628125 -0.474985 27 6 0 -0.167014 1.400633 -0.704111 28 6 0 -1.413969 1.759093 -1.229462 29 6 0 -1.612215 3.012257 -1.811867 30 6 0 -0.555982 3.922233 -1.885569 31 6 0 0.694815 3.568823 -1.372675 32 6 0 0.888012 2.316863 -0.786833 33 1 0 1.864401 2.041846 -0.407885 34 1 0 1.524302 4.266297 -1.433575 35 1 0 -0.703647 4.893819 -2.346025 36 1 0 -2.585481 3.270774 -2.216314 37 1 0 -2.238204 1.051816 -1.184076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569935 0.000000 3 O 2.341461 1.424142 0.000000 4 C 2.347461 2.279599 1.422068 0.000000 5 O 1.431557 2.347995 2.268434 1.433554 0.000000 6 C 3.538609 3.567434 2.387242 1.519376 2.411409 7 H 4.378795 4.070326 2.710935 2.156810 3.359847 8 H 3.997077 4.344086 3.329904 2.149480 2.645821 9 H 3.594168 3.692609 2.586752 2.157610 2.689811 10 C 3.263759 3.044048 2.447525 1.535967 2.435190 11 H 3.092555 2.834247 2.753171 2.185252 2.670094 12 H 3.830499 3.961845 3.383006 2.169581 2.737912 13 H 4.117174 3.540688 2.704499 2.171119 3.377503 14 C 2.630588 1.507412 2.415524 3.616207 3.667084 15 C 3.514903 2.537748 2.803946 4.104824 4.314017 16 C 4.739667 3.816360 4.183443 5.500727 5.657031 17 C 5.217275 4.313750 5.021997 6.326999 6.351656 18 C 4.668015 3.799147 4.816011 6.022929 5.932965 19 C 3.420999 2.508322 3.677109 4.779933 4.671928 20 H 3.432774 2.699813 4.022659 4.918691 4.705244 21 H 5.443976 4.659007 5.771580 6.926251 6.768537 22 H 6.269430 5.398951 6.077165 7.394091 7.414590 23 H 5.553388 4.685582 4.816143 6.105746 6.334625 24 H 3.589896 2.739583 2.463582 3.669523 4.044335 25 H 2.163952 1.099192 2.078108 2.691459 2.850942 26 H 1.096353 2.183222 3.187539 3.065759 2.073274 27 C 1.516750 2.624094 3.313055 3.470809 2.437610 28 C 2.520474 3.523593 4.511506 4.756262 3.651991 29 C 3.813124 4.745788 5.615877 5.901555 4.804623 30 C 4.328205 5.216608 5.783764 6.045329 5.048105 31 C 3.828061 4.657929 4.907866 5.095178 4.248534 32 C 2.547525 3.406022 3.595205 3.713860 2.888232 33 H 2.752147 3.410366 3.157195 3.137090 2.607215 34 H 4.696117 5.430824 5.450258 5.602930 4.901025 35 H 5.413454 6.269162 6.809342 7.087147 6.102845 36 H 4.672087 5.562783 6.554191 6.867431 5.741252 37 H 2.709440 3.613086 4.813388 5.056720 3.965123 6 7 8 9 10 6 C 0.000000 7 H 1.092708 0.000000 8 H 1.091589 1.776231 0.000000 9 H 1.091438 1.774851 1.776205 0.000000 10 C 2.529380 2.740595 2.804385 3.476706 0.000000 11 H 3.482199 3.767452 3.777090 4.317766 1.092318 12 H 2.751517 3.030976 2.582590 3.773939 1.093098 13 H 2.806967 2.573000 3.220597 3.777089 1.093238 14 C 4.660912 5.065239 5.552779 4.519235 4.472943 15 C 4.747440 5.046505 5.730352 4.343872 5.197590 16 C 6.089250 6.335943 7.079548 5.602529 6.560438 17 C 7.137582 7.427599 8.096747 6.750216 7.227919 18 C 7.082204 7.442041 7.974519 6.865998 6.727365 19 C 5.966394 6.376480 6.804801 5.883735 5.402838 20 H 6.266486 6.713802 7.006314 6.336240 5.290744 21 H 8.065126 8.435106 8.927225 7.893627 7.513944 22 H 8.152330 8.413516 9.121653 7.714119 8.301825 23 H 6.463584 6.636634 7.464873 5.853731 7.249090 24 H 3.997986 4.242489 5.006764 3.476887 4.904107 25 H 4.140591 4.531098 4.831746 4.494637 2.868858 26 H 4.381549 5.203676 4.700958 4.580564 3.556395 27 C 4.261102 5.185289 4.688708 3.930440 4.651446 28 C 5.647739 6.565844 6.035362 5.325174 5.778604 29 C 6.586219 7.518388 6.949680 6.081766 7.048288 30 C 6.416199 7.334669 6.764279 5.720083 7.372371 31 C 5.234521 6.129292 5.591619 4.446173 6.527552 32 C 3.996375 4.919778 4.411110 3.344959 5.134383 33 H 3.087310 3.985315 3.524113 2.319330 4.639146 34 H 5.455574 6.286570 5.774717 4.533414 7.093115 35 H 7.366713 8.270911 7.690149 6.603577 8.438170 36 H 7.629075 8.559638 7.978703 7.156215 7.928805 37 H 6.156809 7.039011 6.532692 5.996956 5.835202 11 12 13 14 15 11 H 0.000000 12 H 1.764315 0.000000 13 H 1.776265 1.776757 0.000000 14 C 4.253225 5.436232 4.798903 0.000000 15 C 5.225756 6.147499 5.387112 1.398406 0.000000 16 C 6.528942 7.530042 6.698010 2.423275 1.396130 17 C 6.993719 8.220784 7.410649 2.806670 2.423091 18 C 6.301572 7.705666 6.996121 2.428631 2.792707 19 C 4.934600 6.358939 5.747320 1.400525 2.413852 20 H 4.627929 6.189736 5.708235 2.157007 3.399739 21 H 6.974014 8.477641 7.796645 3.408572 3.877817 22 H 8.065091 9.300624 8.452850 3.891884 3.406748 23 H 7.339781 8.194296 7.319040 3.402862 2.149795 24 H 5.157994 5.790366 5.037947 2.146764 1.083203 25 H 2.306355 3.815172 3.314406 2.125061 3.351245 26 H 3.080193 4.019046 4.485661 3.189440 4.305558 27 C 4.595822 5.138285 5.472222 2.986065 3.482024 28 C 5.525798 6.256941 6.630041 3.543330 4.139543 29 C 6.875699 7.494811 7.880804 4.513301 4.789924 30 C 7.400849 7.782988 8.149915 4.965816 4.881004 31 C 6.736774 6.915450 7.241938 4.587531 4.339684 32 C 5.354712 5.554439 5.859454 3.636947 3.608706 33 H 5.066600 5.019243 5.271876 3.843200 3.675429 34 H 7.435917 7.435753 7.737256 5.345159 4.870612 35 H 8.484580 8.830446 9.204843 5.915474 5.709807 36 H 7.656298 8.373651 8.776965 5.230273 5.571656 37 H 5.384208 6.324769 6.702261 3.676594 4.556651 16 17 18 19 20 16 C 0.000000 17 C 1.396853 0.000000 18 C 2.414783 1.396954 0.000000 19 C 2.784763 2.418191 1.395446 0.000000 20 H 3.871957 3.401593 2.152470 1.087309 0.000000 21 H 3.401016 2.157779 1.085156 2.151310 2.472855 22 H 2.157671 1.085222 2.156855 3.402461 4.298192 23 H 1.085178 2.156067 3.400046 3.869902 4.957058 24 H 2.158117 3.406716 3.875840 3.393126 4.291062 25 H 4.502051 4.764898 3.997661 2.629021 2.429336 26 H 5.427159 5.665289 4.871927 3.584576 3.263873 27 C 4.471391 4.968376 4.634458 3.696437 3.938938 28 C 4.813631 4.962478 4.476529 3.752485 3.857088 29 C 5.182464 5.305981 5.056683 4.664921 4.914648 30 C 5.239457 5.643805 5.716804 5.400635 5.851013 31 C 4.930003 5.653063 5.845645 5.365614 5.909078 32 C 4.538896 5.329032 5.348705 4.592510 5.061761 33 H 4.748952 5.735363 5.845290 5.016774 5.523789 34 H 5.385974 6.252794 6.629515 6.225762 6.852447 35 H 5.882617 6.237104 6.425252 6.278211 6.761747 36 H 5.793391 5.685737 5.350163 5.121291 5.268997 37 H 5.199192 5.105665 4.337364 3.551950 3.364705 21 22 23 24 25 21 H 0.000000 22 H 2.488546 0.000000 23 H 4.301022 2.487325 0.000000 24 H 4.960908 4.304555 2.481240 0.000000 25 H 4.687453 5.827299 5.443481 3.678175 0.000000 26 H 5.470450 6.694248 6.333499 4.550638 2.277699 27 C 5.415578 5.918451 5.164171 3.568209 3.442152 28 C 5.039682 5.792192 5.563189 4.501823 4.135955 29 C 5.554674 5.952142 5.753658 5.120629 5.449546 30 C 6.356531 6.236866 5.571557 4.970296 6.098357 31 C 6.663227 6.358571 5.175801 4.144622 5.653791 32 C 6.236898 6.205709 4.961624 3.351478 4.402371 33 H 6.813024 6.643889 5.071433 3.120094 4.433001 34 H 7.489396 6.886407 5.425739 4.492905 6.475528 35 H 6.997482 6.684645 6.083451 5.794863 7.156563 36 H 5.653254 6.206636 6.379928 6.024436 6.153373 37 H 4.719299 5.931010 6.073432 5.075606 3.945899 26 27 28 29 30 26 H 0.000000 27 C 2.125163 0.000000 28 C 2.588396 1.399780 0.000000 29 C 3.971298 2.431679 1.396036 0.000000 30 C 4.768215 2.811691 2.417807 1.396107 0.000000 31 C 4.530749 2.427092 2.782554 2.413513 1.397302 32 C 3.387613 1.399786 2.409594 2.790234 2.422716 33 H 3.742250 2.150709 3.391555 3.872947 3.402596 34 H 5.484353 3.406567 3.867968 3.399039 2.156447 35 H 5.830566 3.896949 3.402614 2.156640 1.085268 36 H 4.645145 3.410744 2.152092 1.085199 2.157002 37 H 2.349317 2.154499 1.087044 2.151584 3.400185 31 32 33 34 35 31 C 0.000000 32 C 1.395687 0.000000 33 H 2.151839 1.082853 0.000000 34 H 1.085462 2.150217 2.473033 0.000000 35 H 2.158407 3.406636 4.299420 2.487993 0.000000 36 H 3.400133 3.875374 4.958037 4.300473 2.488454 37 H 3.869560 3.395787 4.291153 4.954957 4.297206 36 37 36 H 0.000000 37 H 2.471820 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 0.915425 0.470732 -1.041385 2 6 0 0.785864 -1.027336 -0.590050 3 8 0 1.723466 -1.116878 0.478156 4 6 0 2.809860 -0.266931 0.132303 5 8 0 2.217082 0.833915 -0.569003 6 6 0 3.453462 0.236497 1.413255 7 1 0 3.945173 -0.586146 1.938125 8 1 0 4.198416 0.998512 1.176731 9 1 0 2.699739 0.671243 2.072144 10 6 0 3.824246 -0.984465 -0.770671 11 1 0 3.372663 -1.279942 -1.720368 12 1 0 4.663063 -0.320302 -0.994582 13 1 0 4.208012 -1.878125 -0.271408 14 6 0 -0.575062 -1.506833 -0.153872 15 6 0 -0.962744 -1.491307 1.189631 16 6 0 -2.234533 -1.932407 1.559986 17 6 0 -3.134785 -2.383725 0.591968 18 6 0 -2.751880 -2.402788 -0.751350 19 6 0 -1.475639 -1.974676 -1.119043 20 1 0 -1.175870 -2.009383 -2.163636 21 1 0 -3.438482 -2.763537 -1.510297 22 1 0 -4.122655 -2.726742 0.882068 23 1 0 -2.521327 -1.921262 2.606521 24 1 0 -0.259867 -1.148592 1.939190 25 1 0 1.113606 -1.647642 -1.436235 26 1 0 0.900102 0.509048 -2.136961 27 6 0 -0.147619 1.424384 -0.530487 28 6 0 -1.226121 1.761968 -1.356474 29 6 0 -2.228545 2.624279 -0.908720 30 6 0 -2.157192 3.170498 0.374116 31 6 0 -1.078835 2.846808 1.201657 32 6 0 -0.080989 1.980585 0.752323 33 1 0 0.761670 1.748206 1.391460 34 1 0 -1.010170 3.273695 2.197288 35 1 0 -2.929610 3.848639 0.722398 36 1 0 -3.055330 2.876454 -1.564839 37 1 0 -1.282998 1.347881 -2.359949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4722903 0.3579331 0.2536810 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 1437.8847195157 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= 4.41D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.015151 -0.002714 -0.015098 Ang= -2.47 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) = -809.092509994 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 0.001454378 0.002050121 -0.001744454 2 6 0.000013463 0.001752978 0.002265353 3 8 -0.002281260 -0.002720435 -0.000332041 4 6 -0.000329759 0.000280730 0.000864461 5 8 -0.000976906 0.000432987 -0.001384882 6 6 0.000458831 0.000194056 -0.000240080 7 1 0.000702530 -0.000162023 0.000884314 8 1 0.001008035 -0.000673414 -0.000975432 9 1 -0.000340478 0.000951707 -0.000151104 10 6 -0.000492727 0.001324463 -0.000606691 11 1 -0.001305756 -0.000002415 0.000498094 12 1 0.000394551 -0.000136362 -0.000918602 13 1 0.000414191 -0.000130922 0.000792800 14 6 -0.001003447 -0.000207781 0.000823524 15 6 -0.001480148 0.000892179 0.000709650 16 6 -0.000988433 -0.001552177 -0.000961724 17 6 0.000924854 -0.001462657 -0.000708550 18 6 0.001807406 0.000011802 0.000049891 19 6 0.000667629 0.001755457 0.000707147 20 1 -0.000311855 -0.000632154 -0.000166212 21 1 -0.001188266 0.000087252 0.000091173 22 1 -0.000534963 0.000826002 0.000399438 23 1 0.000477593 0.000977154 0.000504896 24 1 0.000644355 -0.000049765 -0.000178581 25 1 0.000673504 -0.001217170 0.001058486 26 1 0.000127570 -0.001826939 -0.000160278 27 6 0.001620182 -0.000469436 -0.001072513 28 6 0.000703784 0.001112790 0.000099392 29 6 0.001660804 -0.000583927 0.000728959 30 6 0.000344473 -0.001664209 0.000752779 31 6 -0.001326100 -0.001254861 0.000163202 32 6 -0.001669646 0.001127286 -0.001043304 33 1 0.000996159 -0.000669721 0.000184354 34 1 0.000760148 0.000827770 -0.000088333 35 1 -0.000099459 0.000978095 -0.000378742 36 1 -0.001025466 0.000352291 -0.000371361 37 1 -0.000499773 -0.000518749 -0.000095030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720435 RMS 0.000969154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003800983 RMS 0.000624512 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 2 3 DE= -4.38D-03 DEPred=-4.21D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 8.4853D-01 1.2151D+00 Trust test= 1.04D+00 RLast= 4.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00268 0.00462 0.00559 0.00789 Eigenvalues --- 0.01675 0.01851 0.01892 0.02789 0.02810 Eigenvalues --- 0.02822 0.02824 0.02829 0.02835 0.02844 Eigenvalues --- 0.02848 0.02854 0.02856 0.02862 0.02863 Eigenvalues --- 0.02863 0.02864 0.02868 0.02869 0.04385 Eigenvalues --- 0.04659 0.04966 0.05116 0.05403 0.05449 Eigenvalues --- 0.05579 0.05590 0.05650 0.07696 0.08446 Eigenvalues --- 0.09008 0.09239 0.14157 0.14869 0.15591 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16032 Eigenvalues --- 0.17409 0.19444 0.20385 0.21997 0.22000 Eigenvalues --- 0.22000 0.22004 0.23454 0.23509 0.24952 Eigenvalues --- 0.25016 0.27170 0.28453 0.28806 0.30180 Eigenvalues --- 0.30980 0.31737 0.31841 0.32091 0.32187 Eigenvalues --- 0.32202 0.32224 0.32246 0.32458 0.33181 Eigenvalues --- 0.33199 0.33224 0.33254 0.33279 0.33334 Eigenvalues --- 0.33367 0.33387 0.33491 0.33975 0.37886 Eigenvalues --- 0.38807 0.41840 0.43124 0.50345 0.50376 Eigenvalues --- 0.50482 0.50542 0.55464 0.56016 0.56060 Eigenvalues --- 0.56430 0.56723 0.56760 0.56910 0.56931 RFO step: Lambda=-5.50242792D-04 EMin= 2.29907043D-03 Quartic linear search produced a step of -0.05927. Iteration 1 RMS(Cart)= 0.04126357 RMS(Int)= 0.00055359 Iteration 2 RMS(Cart)= 0.00085633 RMS(Int)= 0.00001188 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96675 0.00380 -0.00076 0.01344 0.01268 2.97943 R2 2.70525 -0.00149 -0.00072 -0.00241 -0.00314 2.70211 R3 2.07181 0.00108 0.00102 0.00165 0.00267 2.07448 R4 2.86624 -0.00038 0.00090 -0.00273 -0.00183 2.86441 R5 2.69124 -0.00137 -0.00054 -0.00218 -0.00272 2.68852 R6 2.84860 0.00153 0.00098 0.00300 0.00398 2.85257 R7 2.07717 0.00100 0.00097 0.00149 0.00246 2.07963 R8 2.68732 0.00011 0.00001 0.00061 0.00063 2.68795 R9 2.70903 0.00028 -0.00057 0.00116 0.00058 2.70961 R10 2.87120 0.00186 0.00080 0.00489 0.00568 2.87689 R11 2.90256 -0.00103 0.00016 -0.00360 -0.00344 2.89911 R12 2.06492 0.00112 0.00098 0.00181 0.00279 2.06771 R13 2.06280 0.00151 0.00107 0.00283 0.00390 2.06670 R14 2.06252 0.00095 0.00105 0.00120 0.00226 2.06478 R15 2.06418 0.00123 0.00097 0.00211 0.00308 2.06726 R16 2.06566 0.00091 0.00093 0.00126 0.00219 2.06784 R17 2.06592 0.00090 0.00095 0.00120 0.00215 2.06807 R18 2.64260 0.00011 -0.00171 0.00257 0.00087 2.64347 R19 2.64661 -0.00045 -0.00179 0.00175 -0.00004 2.64656 R20 2.63830 -0.00073 -0.00171 0.00112 -0.00059 2.63772 R21 2.04696 0.00065 0.00097 0.00038 0.00134 2.04830 R22 2.63967 -0.00089 -0.00177 0.00088 -0.00089 2.63879 R23 2.05069 0.00119 0.00098 0.00185 0.00283 2.05352 R24 2.63986 -0.00096 -0.00178 0.00077 -0.00101 2.63885 R25 2.05077 0.00106 0.00098 0.00148 0.00245 2.05323 R26 2.63701 -0.00063 -0.00175 0.00132 -0.00043 2.63658 R27 2.05065 0.00118 0.00100 0.00181 0.00281 2.05346 R28 2.05472 0.00072 0.00089 0.00065 0.00153 2.05625 R29 2.64520 -0.00046 -0.00175 0.00165 -0.00010 2.64510 R30 2.64521 -0.00051 -0.00179 0.00162 -0.00017 2.64504 R31 2.63813 -0.00075 -0.00172 0.00110 -0.00062 2.63751 R32 2.05421 0.00071 0.00086 0.00068 0.00154 2.05575 R33 2.63826 -0.00064 -0.00174 0.00128 -0.00046 2.63780 R34 2.05073 0.00114 0.00100 0.00170 0.00270 2.05343 R35 2.64052 -0.00086 -0.00183 0.00104 -0.00079 2.63973 R36 2.05086 0.00105 0.00100 0.00142 0.00242 2.05328 R37 2.63747 -0.00083 -0.00169 0.00089 -0.00080 2.63667 R38 2.05123 0.00112 0.00094 0.00171 0.00265 2.05387 R39 2.04630 0.00113 0.00098 0.00165 0.00263 2.04893 A1 1.79493 0.00065 0.00060 0.00246 0.00307 1.79800 A2 1.89597 -0.00085 0.00080 -0.00543 -0.00468 1.89130 A3 2.03229 0.00135 -0.00047 0.01031 0.00984 2.04213 A4 1.91090 -0.00041 -0.00078 -0.00784 -0.00861 1.90229 A5 1.94616 -0.00141 -0.00110 -0.00712 -0.00823 1.93793 A6 1.88056 0.00056 0.00088 0.00619 0.00704 1.88759 A7 1.79394 -0.00119 -0.00065 -0.00197 -0.00266 1.79129 A8 2.05017 0.00128 -0.00073 0.00933 0.00856 2.05873 A9 1.86771 0.00022 0.00226 0.00016 0.00239 1.87010 A10 1.93622 0.00064 0.00216 0.00260 0.00475 1.94097 A11 1.92372 -0.00056 -0.00222 -0.01279 -0.01504 1.90868 A12 1.88855 -0.00050 -0.00093 0.00100 0.00003 1.88858 A13 1.85767 0.00090 -0.00065 0.00468 0.00405 1.86172 A14 1.83594 0.00063 0.00021 0.00333 0.00353 1.83947 A15 1.89294 0.00041 0.00076 0.00409 0.00486 1.89781 A16 1.94797 -0.00106 -0.00046 -0.00529 -0.00578 1.94220 A17 1.91045 -0.00037 0.00057 -0.00194 -0.00136 1.90909 A18 1.92221 -0.00063 -0.00022 -0.00626 -0.00649 1.91572 A19 1.95052 0.00100 -0.00078 0.00600 0.00522 1.95575 A20 1.92047 -0.00043 -0.00082 -0.00089 -0.00172 1.91875 A21 1.92424 0.00029 0.00045 0.00096 0.00141 1.92565 A22 1.91528 0.00050 0.00084 0.00196 0.00281 1.91808 A23 1.92667 -0.00066 0.00071 -0.00532 -0.00461 1.92206 A24 1.89920 -0.00032 -0.00036 -0.00063 -0.00099 1.89821 A25 1.89722 0.00010 -0.00092 0.00129 0.00038 1.89760 A26 1.90078 0.00009 -0.00079 0.00180 0.00102 1.90180 A27 1.94385 -0.00036 0.00085 -0.00376 -0.00291 1.94095 A28 1.92130 -0.00043 0.00050 -0.00272 -0.00222 1.91908 A29 1.92328 0.00004 0.00046 -0.00084 -0.00038 1.92290 A30 1.87917 0.00048 -0.00068 0.00444 0.00376 1.88293 A31 1.89764 0.00004 -0.00060 0.00004 -0.00056 1.89709 A32 1.89742 0.00027 -0.00063 0.00315 0.00252 1.89994 A33 2.12322 0.00046 0.00072 0.00038 0.00111 2.12433 A34 2.07989 0.00022 -0.00014 0.00102 0.00088 2.08078 A35 2.08006 -0.00068 -0.00060 -0.00139 -0.00199 2.07807 A36 2.09889 0.00016 0.00040 0.00020 0.00061 2.09951 A37 2.08109 -0.00021 0.00082 -0.00249 -0.00165 2.07944 A38 2.10307 0.00005 -0.00122 0.00227 0.00106 2.10413 A39 2.10057 0.00012 -0.00008 0.00048 0.00040 2.10097 A40 2.08671 0.00008 0.00022 0.00030 0.00052 2.08723 A41 2.09591 -0.00020 -0.00015 -0.00077 -0.00092 2.09499 A42 2.08765 0.00002 -0.00009 -0.00009 -0.00018 2.08746 A43 2.09849 -0.00002 0.00008 -0.00005 0.00003 2.09852 A44 2.09700 0.00000 0.00001 0.00015 0.00016 2.09716 A45 2.09425 -0.00001 -0.00007 -0.00017 -0.00023 2.09402 A46 2.09861 -0.00014 -0.00006 -0.00057 -0.00063 2.09798 A47 2.09022 0.00014 0.00014 0.00075 0.00089 2.09111 A48 2.10481 0.00038 0.00044 0.00097 0.00141 2.10622 A49 2.08916 -0.00022 0.00006 -0.00112 -0.00106 2.08810 A50 2.08920 -0.00016 -0.00050 0.00013 -0.00036 2.08884 A51 2.08619 -0.00010 0.00065 -0.00145 -0.00079 2.08540 A52 2.12370 0.00024 -0.00017 0.00111 0.00095 2.12464 A53 2.07330 -0.00014 -0.00050 0.00034 -0.00016 2.07314 A54 2.10942 -0.00007 0.00026 -0.00063 -0.00036 2.10905 A55 2.08652 0.00003 0.00020 -0.00023 -0.00003 2.08649 A56 2.08725 0.00004 -0.00047 0.00085 0.00039 2.08764 A57 2.09402 0.00005 -0.00001 0.00019 0.00019 2.09421 A58 2.09057 0.00003 0.00014 0.00003 0.00017 2.09074 A59 2.09853 -0.00008 -0.00013 -0.00023 -0.00036 2.09817 A60 2.08633 0.00010 -0.00003 0.00032 0.00029 2.08662 A61 2.09784 0.00002 0.00009 0.00008 0.00018 2.09802 A62 2.09898 -0.00011 -0.00007 -0.00041 -0.00047 2.09850 A63 2.10002 -0.00009 -0.00019 -0.00020 -0.00039 2.09962 A64 2.09549 -0.00010 0.00008 -0.00074 -0.00065 2.09483 A65 2.08766 0.00019 0.00011 0.00093 0.00105 2.08871 A66 2.10322 0.00016 0.00047 -0.00007 0.00039 2.10361 A67 2.08597 -0.00038 0.00046 -0.00283 -0.00236 2.08361 A68 2.09385 0.00022 -0.00093 0.00282 0.00190 2.09576 D1 0.39015 -0.00042 0.00172 -0.01017 -0.00845 0.38170 D2 2.52066 0.00026 0.00355 -0.00282 0.00073 2.52138 D3 -1.63633 0.00066 0.00362 0.00499 0.00862 -1.62771 D4 2.41423 -0.00092 0.00147 -0.02014 -0.01867 2.39556 D5 -1.73845 -0.00024 0.00330 -0.01279 -0.00949 -1.74794 D6 0.38775 0.00016 0.00337 -0.00498 -0.00160 0.38615 D7 -1.74316 0.00009 0.00294 -0.00901 -0.00609 -1.74925 D8 0.38735 0.00078 0.00477 -0.00166 0.00308 0.39043 D9 2.51354 0.00117 0.00484 0.00615 0.01098 2.52452 D10 -0.03517 -0.00013 -0.00087 0.00503 0.00415 -0.03102 D11 -2.04852 0.00068 -0.00175 0.01329 0.01155 -2.03697 D12 2.15524 0.00113 -0.00168 0.01513 0.01342 2.16865 D13 -1.72117 0.00049 -0.00272 0.05757 0.05480 -1.66637 D14 1.42033 0.00041 -0.00413 0.05580 0.05162 1.47195 D15 2.51010 -0.00024 -0.00235 0.05252 0.05018 2.56028 D16 -0.63158 -0.00031 -0.00376 0.05075 0.04700 -0.58458 D17 0.41272 0.00075 -0.00129 0.06246 0.06119 0.47391 D18 -2.72897 0.00067 -0.00271 0.06069 0.05802 -2.67095 D19 -0.61140 0.00097 -0.00165 0.01200 0.01031 -0.60109 D20 -2.81724 -0.00018 -0.00157 0.00052 -0.00105 -2.81829 D21 1.37452 0.00040 -0.00029 0.00594 0.00565 1.38017 D22 -1.63234 0.00047 0.00100 0.02260 0.02358 -1.60876 D23 1.50480 0.00046 -0.00037 0.02409 0.02370 1.52850 D24 0.42315 0.00030 0.00132 0.02861 0.02994 0.45309 D25 -2.72290 0.00029 -0.00005 0.03010 0.03007 -2.69283 D26 2.53544 -0.00032 -0.00073 0.01506 0.01432 2.54976 D27 -0.61061 -0.00033 -0.00211 0.01655 0.01445 -0.59616 D28 0.60445 -0.00028 0.00149 -0.00665 -0.00518 0.59928 D29 2.64715 -0.00020 0.00263 -0.00523 -0.00259 2.64456 D30 -1.47984 0.00066 0.00187 0.00169 0.00355 -1.47628 D31 -0.33656 0.00070 -0.00028 0.00187 0.00159 -0.33497 D32 -2.36729 0.00007 -0.00156 -0.00373 -0.00529 -2.37259 D33 1.76481 -0.00052 -0.00082 -0.00580 -0.00664 1.75817 D34 1.18776 -0.00052 -0.00076 -0.02068 -0.02142 1.16634 D35 -3.00379 -0.00042 -0.00038 -0.01961 -0.01998 -3.02377 D36 -0.90867 -0.00041 -0.00036 -0.01949 -0.01984 -0.92851 D37 -3.10115 0.00025 0.00022 -0.01555 -0.01533 -3.11647 D38 -1.00951 0.00035 0.00060 -0.01448 -0.01389 -1.02340 D39 1.08560 0.00036 0.00062 -0.01436 -0.01374 1.07186 D40 -0.96691 -0.00013 -0.00018 -0.02082 -0.02101 -0.98792 D41 1.12472 -0.00003 0.00019 -0.01976 -0.01957 1.10515 D42 -3.06334 -0.00002 0.00021 -0.01963 -0.01943 -3.08277 D43 1.09015 -0.00051 0.00509 -0.07255 -0.06744 1.02271 D44 -3.11002 -0.00043 0.00513 -0.07119 -0.06604 3.10713 D45 -1.01738 -0.00035 0.00496 -0.06955 -0.06457 -1.08194 D46 -0.94232 -0.00026 0.00525 -0.06954 -0.06431 -1.00663 D47 1.14070 -0.00017 0.00528 -0.06818 -0.06291 1.07779 D48 -3.04985 -0.00009 0.00511 -0.06653 -0.06144 -3.11128 D49 -3.06981 -0.00002 0.00520 -0.06678 -0.06158 -3.13139 D50 -0.98679 0.00006 0.00524 -0.06542 -0.06018 -1.04697 D51 1.10585 0.00014 0.00507 -0.06377 -0.05871 1.04714 D52 3.13267 -0.00005 -0.00194 0.00120 -0.00072 3.13194 D53 -0.02598 0.00002 0.00000 0.00054 0.00052 -0.02546 D54 -0.00447 -0.00004 -0.00057 -0.00029 -0.00085 -0.00533 D55 3.12006 0.00003 0.00137 -0.00096 0.00039 3.12046 D56 -3.12116 -0.00001 0.00082 -0.00148 -0.00066 -3.12182 D57 0.02591 0.00004 -0.00013 0.00165 0.00152 0.02744 D58 0.01609 -0.00002 -0.00050 -0.00002 -0.00053 0.01556 D59 -3.12002 0.00003 -0.00145 0.00311 0.00165 -3.11837 D60 -0.00836 0.00007 0.00125 0.00025 0.00149 -0.00687 D61 3.13495 0.00002 0.00160 -0.00190 -0.00030 3.13465 D62 -3.13268 0.00000 -0.00070 0.00097 0.00026 -3.13242 D63 0.01063 -0.00005 -0.00034 -0.00118 -0.00154 0.00909 D64 0.00965 -0.00004 -0.00084 0.00013 -0.00072 0.00893 D65 3.14093 0.00002 0.00009 0.00048 0.00056 3.14150 D66 -3.13367 0.00002 -0.00119 0.00228 0.00108 -3.13258 D67 -0.00238 0.00007 -0.00026 0.00263 0.00237 -0.00002 D68 0.00191 -0.00003 -0.00023 -0.00045 -0.00067 0.00124 D69 3.12763 0.00007 0.00118 0.00036 0.00155 3.12918 D70 -3.12938 -0.00008 -0.00115 -0.00079 -0.00195 -3.13133 D71 -0.00367 0.00001 0.00025 0.00002 0.00027 -0.00340 D72 -0.01488 0.00005 0.00090 0.00039 0.00129 -0.01359 D73 3.12123 0.00000 0.00185 -0.00275 -0.00090 3.12034 D74 -3.14067 -0.00004 -0.00050 -0.00041 -0.00091 -3.14158 D75 -0.00456 -0.00009 0.00044 -0.00354 -0.00310 -0.00766 D76 3.12802 -0.00019 -0.00069 -0.00583 -0.00651 3.12151 D77 -0.01466 -0.00014 0.00004 -0.00562 -0.00557 -0.02023 D78 -0.01348 -0.00011 0.00068 -0.00412 -0.00343 -0.01691 D79 3.12703 -0.00007 0.00141 -0.00390 -0.00249 3.12453 D80 -3.13208 0.00018 0.00141 0.00427 0.00568 -3.12640 D81 0.02826 0.00023 -0.00073 0.00975 0.00903 0.03729 D82 0.00941 0.00010 0.00002 0.00251 0.00253 0.01194 D83 -3.11343 0.00016 -0.00212 0.00799 0.00588 -3.10755 D84 0.00923 0.00005 -0.00088 0.00264 0.00176 0.01099 D85 3.13850 0.00009 0.00044 0.00197 0.00242 3.14092 D86 -3.13128 0.00000 -0.00161 0.00243 0.00082 -3.13046 D87 -0.00200 0.00004 -0.00029 0.00176 0.00147 -0.00053 D88 -0.00072 0.00004 0.00038 0.00049 0.00087 0.00015 D89 3.13146 0.00004 0.00119 -0.00066 0.00053 3.13199 D90 -3.12994 0.00000 -0.00095 0.00116 0.00020 -3.12974 D91 0.00224 -0.00001 -0.00014 0.00001 -0.00013 0.00211 D92 -0.00328 -0.00005 0.00032 -0.00208 -0.00176 -0.00504 D93 3.13191 -0.00003 0.00101 -0.00238 -0.00137 3.13054 D94 -3.13545 -0.00005 -0.00050 -0.00093 -0.00143 -3.13688 D95 -0.00026 -0.00003 0.00020 -0.00124 -0.00104 -0.00130 D96 -0.00114 -0.00002 -0.00052 0.00057 0.00005 -0.00109 D97 3.12162 -0.00008 0.00162 -0.00500 -0.00337 3.11824 D98 -3.13636 -0.00004 -0.00121 0.00087 -0.00034 -3.13670 D99 -0.01360 -0.00010 0.00092 -0.00470 -0.00376 -0.01736 Item Value Threshold Converged? Maximum Force 0.003801 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.204663 0.001800 NO RMS Displacement 0.041314 0.001200 NO Predicted change in Energy=-3.182491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020663 0.048270 -0.067309 2 6 0 -0.077015 -0.006839 1.505343 3 8 0 1.289006 -0.049274 1.900647 4 6 0 1.978115 -0.798656 0.907280 5 8 0 1.320089 -0.488357 -0.328307 6 6 0 3.421336 -0.318060 0.845692 7 1 0 3.945838 -0.570086 1.772310 8 1 0 3.937406 -0.796032 0.008263 9 1 0 3.451228 0.765618 0.709338 10 6 0 1.883794 -2.305212 1.181131 11 1 0 0.841939 -2.637308 1.212296 12 1 0 2.390231 -2.861641 0.386584 13 1 0 2.357245 -2.545222 2.138155 14 6 0 -0.814530 1.107136 2.208031 15 6 0 -0.152423 2.247584 2.674733 16 6 0 -0.865691 3.265154 3.310434 17 6 0 -2.247717 3.159236 3.479771 18 6 0 -2.914084 2.022118 3.018353 19 6 0 -2.198510 1.000052 2.393874 20 1 0 -2.719617 0.107342 2.053993 21 1 0 -3.987618 1.924304 3.155289 22 1 0 -2.800666 3.952648 3.975019 23 1 0 -0.338850 4.143165 3.674304 24 1 0 0.921566 2.322874 2.549263 25 1 0 -0.562300 -0.959227 1.767138 26 1 0 -0.735935 -0.628777 -0.484749 27 6 0 -0.148620 1.405678 -0.720290 28 6 0 -1.406357 1.786138 -1.202560 29 6 0 -1.599563 3.038689 -1.787189 30 6 0 -0.527877 3.924801 -1.908559 31 6 0 0.733770 3.548238 -1.441934 32 6 0 0.921965 2.297559 -0.852743 33 1 0 1.907254 2.000384 -0.511443 34 1 0 1.575804 4.228135 -1.541878 35 1 0 -0.672308 4.897283 -2.371170 36 1 0 -2.583119 3.316189 -2.156474 37 1 0 -2.243520 1.096314 -1.120507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576646 0.000000 3 O 2.343301 1.422701 0.000000 4 C 2.344937 2.282151 1.422400 0.000000 5 O 1.429894 2.355002 2.272002 1.433861 0.000000 6 C 3.540105 3.573578 2.394161 1.522384 2.412988 7 H 4.378763 4.070856 2.710438 2.161586 3.363603 8 H 4.007422 4.356564 3.339578 2.155704 2.656744 9 H 3.589784 3.698488 2.599706 2.157822 2.681588 10 C 3.250960 3.038488 2.441461 1.534145 2.428400 11 H 3.086133 2.801736 2.715072 2.182790 2.687020 12 H 3.780008 3.935584 3.378534 2.167227 2.699769 13 H 4.129151 3.573439 2.725308 2.170089 3.374881 14 C 2.644979 1.509515 2.420048 3.622549 3.679022 15 C 3.519338 2.540784 2.820015 4.116147 4.321101 16 C 4.747959 3.819201 4.197100 5.511527 5.666296 17 C 5.235020 4.316751 5.029570 6.335635 6.366760 18 C 4.693626 3.801950 4.817250 6.028847 5.952381 19 C 3.447903 2.510787 3.675204 4.784298 4.691073 20 H 3.465912 2.701370 4.014611 4.919804 4.727519 21 H 5.474574 4.663094 5.771646 6.932389 6.791769 22 H 6.288440 5.403250 6.086363 7.404232 7.431135 23 H 5.558514 4.689934 4.834492 6.119341 6.342237 24 H 3.582164 2.741258 2.486524 3.681895 4.042555 25 H 2.172577 1.100491 2.067166 2.686791 2.855870 26 H 1.097766 2.186652 3.182188 3.054942 2.066744 27 C 1.515782 2.637000 3.324599 3.468584 2.428606 28 C 2.519001 3.509224 4.501512 4.752603 3.656659 29 C 3.811263 4.736471 5.610658 5.897895 4.805493 30 C 4.326498 5.226451 5.796928 6.043177 5.038664 31 C 3.827256 4.688537 4.941986 5.095360 4.228243 32 C 2.547263 3.445109 3.636413 3.714792 2.862667 33 H 2.750859 3.468961 3.225136 3.138857 2.563617 34 H 4.697243 5.472876 5.498132 5.606145 4.876827 35 H 5.413032 6.279502 6.823753 7.086374 6.094921 36 H 4.671571 5.543642 6.540635 6.864648 5.749069 37 H 2.708163 3.578516 4.787325 5.052231 3.979708 6 7 8 9 10 6 C 0.000000 7 H 1.094184 0.000000 8 H 1.093651 1.778478 0.000000 9 H 1.092632 1.777260 1.779502 0.000000 10 C 2.534823 2.759018 2.805452 3.479861 0.000000 11 H 3.488065 3.771103 3.797619 4.317553 1.093948 12 H 2.782762 3.096995 2.608375 3.793006 1.094256 13 H 2.786216 2.560983 3.176950 3.768286 1.094375 14 C 4.672228 5.065968 5.571527 4.534248 4.469854 15 C 4.764418 5.054640 5.753292 4.364093 5.206245 16 C 6.106797 6.342374 7.104034 5.625759 6.566778 17 C 7.153190 7.428553 8.121038 6.773676 7.225878 18 C 7.094676 7.438460 7.996594 6.886766 6.717202 19 C 5.976366 6.372181 6.823966 5.900183 5.390800 20 H 6.273138 6.705710 7.022610 6.349863 5.270076 21 H 8.078059 8.430560 8.950419 7.915912 7.500639 22 H 8.169758 8.415603 9.148045 7.740027 8.301252 23 H 6.484024 6.647621 7.491454 5.879076 7.262067 24 H 4.015661 4.256653 5.027877 3.494218 4.921062 25 H 4.138782 4.524906 4.834007 4.494713 2.852798 26 H 4.376017 5.197765 4.702250 4.571927 3.528254 27 C 4.262412 5.184716 4.698289 3.925865 4.638622 28 C 5.650629 6.561070 6.057185 5.319111 5.765954 29 C 6.588570 7.512973 6.970420 6.075360 7.035764 30 C 6.417480 7.332593 6.774896 5.715513 7.360394 31 C 5.234932 6.132646 5.589189 4.444719 6.516587 32 C 3.996624 4.925251 4.405056 3.344266 5.123208 33 H 3.083739 3.997333 3.494503 2.323534 4.626393 34 H 5.456590 6.294746 5.763884 4.535881 7.084791 35 H 7.369256 8.269693 7.702273 6.600283 8.427837 36 H 7.633757 8.553698 8.007102 7.150638 7.917895 37 H 6.160924 7.032313 6.561931 5.990647 5.822597 11 12 13 14 15 11 H 0.000000 12 H 1.768992 0.000000 13 H 1.778158 1.780228 0.000000 14 C 4.213815 5.416581 4.837846 0.000000 15 C 5.195157 6.148569 5.436667 1.398864 0.000000 16 C 6.492861 7.529113 6.747001 2.423830 1.395820 17 C 6.948909 8.205445 7.452949 2.807572 2.422695 18 C 6.251384 7.675485 7.030096 2.429391 2.792074 19 C 4.885780 6.324431 5.778344 1.400501 2.412817 20 H 4.574521 6.140494 5.728674 2.157005 3.399476 21 H 6.921571 8.440850 7.827420 3.410799 3.878680 22 H 8.020519 9.287455 8.497083 3.894088 3.407517 23 H 7.309621 8.205138 7.373140 3.404952 2.151074 24 H 5.137824 5.806321 5.092008 2.146740 1.083912 25 H 2.257365 3.773930 3.343169 2.127877 3.357881 26 H 3.066569 3.939267 4.485549 3.204783 4.312339 27 C 4.589317 5.087332 5.482671 3.017884 3.497857 28 C 5.518446 6.208165 6.639711 3.527525 4.101059 29 C 6.868391 7.446989 7.889532 4.506546 4.756975 30 C 7.394417 7.735556 8.158493 4.996770 4.894955 31 C 6.731836 6.868325 7.251411 4.656013 4.407266 32 C 5.350112 5.505368 5.870096 3.714951 3.687804 33 H 5.061063 4.967797 5.280662 3.949878 3.801986 34 H 7.433596 7.392374 7.748010 5.432877 4.968819 35 H 8.479637 8.785514 9.214287 5.945967 5.722965 36 H 7.650082 8.328681 8.786761 5.201607 5.512781 37 H 5.376055 6.277610 6.711684 3.622332 4.483521 16 17 18 19 20 16 C 0.000000 17 C 1.396385 0.000000 18 C 2.413786 1.396420 0.000000 19 C 2.783374 2.417368 1.395220 0.000000 20 H 3.871364 3.401410 2.152713 1.088119 0.000000 21 H 3.401232 2.158147 1.086644 2.152883 2.474274 22 H 2.158345 1.086520 2.157550 3.403004 4.299219 23 H 1.086677 2.156325 3.400139 3.870012 4.957956 24 H 2.159065 3.407302 3.875915 3.392474 4.290932 25 H 4.507682 4.768173 3.998105 2.628451 2.423607 26 H 5.439021 5.687877 4.903396 3.616445 3.304856 27 C 4.496507 5.012153 4.690974 3.750279 3.999043 28 C 4.779845 4.951515 4.488321 3.765603 3.892062 29 C 5.155154 5.308060 5.084743 4.689996 4.960040 30 C 5.271350 5.707717 5.795571 5.464073 5.922713 31 C 5.022292 5.767475 5.960708 5.459389 5.998929 32 C 4.632925 5.436916 5.456787 4.686300 5.148522 33 H 4.888313 5.876777 5.975385 5.128238 5.618986 34 H 5.516625 6.401470 6.769144 6.336884 6.954270 35 H 5.914547 6.303668 6.506850 6.342188 6.834990 36 H 5.730553 5.648396 5.344435 5.120359 5.295598 37 H 5.122061 5.041648 4.293824 3.515987 3.358896 21 22 23 24 25 21 H 0.000000 22 H 2.488974 0.000000 23 H 4.301887 2.487422 0.000000 24 H 4.962481 4.306270 2.483510 0.000000 25 H 4.687698 5.831941 5.451753 3.685888 0.000000 26 H 5.508315 6.718787 6.342462 4.545854 2.282617 27 C 5.479689 5.963751 5.180973 3.560411 3.457051 28 C 5.066837 5.783181 5.520774 4.447863 4.131412 29 C 5.601138 5.956595 5.712896 5.066883 5.449081 30 C 6.450919 6.307364 5.590329 4.953709 6.112745 31 C 6.786982 6.480677 5.261212 4.179287 5.682885 32 C 6.348830 6.317008 5.048770 3.402101 4.435479 33 H 6.942638 6.790007 5.211235 3.231641 4.477714 34 H 7.636929 7.047378 5.557128 4.560206 6.513816 35 H 7.097298 6.759909 6.101447 5.777428 7.171918 36 H 5.667873 6.168275 6.302270 5.950920 6.144722 37 H 4.691468 5.868002 5.991768 4.998943 3.923040 26 27 28 29 30 26 H 0.000000 27 C 2.130593 0.000000 28 C 2.607016 1.399727 0.000000 29 C 3.986541 2.431098 1.395709 0.000000 30 C 4.775520 2.811014 2.417445 1.395864 0.000000 31 C 4.530308 2.426921 2.782523 2.413148 1.396886 32 C 3.383414 1.399696 2.409358 2.789367 2.421715 33 H 3.728223 2.150327 3.391689 3.873418 3.403700 34 H 5.481903 3.408066 3.869337 3.399694 2.156836 35 H 5.839518 3.897559 3.403484 2.157594 1.086551 36 H 4.665780 3.411665 2.153085 1.086627 2.157751 37 H 2.377591 2.155107 1.087856 2.152200 3.400705 31 32 33 34 35 31 C 0.000000 32 C 1.395264 0.000000 33 H 2.153771 1.084247 0.000000 34 H 1.086863 2.151636 2.476799 0.000000 35 H 2.158809 3.406742 4.301714 2.487869 0.000000 36 H 3.400906 3.875943 4.959930 4.301862 2.489408 37 H 3.870335 3.396318 4.291529 4.957125 4.298864 36 37 36 H 0.000000 37 H 2.473135 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 0.921336 0.448030 -1.039283 2 6 0 0.755271 -1.050636 -0.578591 3 8 0 1.697448 -1.156304 0.482171 4 6 0 2.798318 -0.325448 0.134343 5 8 0 2.228603 0.786545 -0.569115 6 6 0 3.459676 0.170602 1.412699 7 1 0 3.922250 -0.663048 1.949628 8 1 0 4.232731 0.905440 1.170892 9 1 0 2.716711 0.637863 2.063480 10 6 0 3.787261 -1.064022 -0.776758 11 1 0 3.300371 -1.405177 -1.695057 12 1 0 4.606038 -0.395203 -1.059038 13 1 0 4.203199 -1.932504 -0.256768 14 6 0 -0.614612 -1.508474 -0.139911 15 6 0 -1.013031 -1.457079 1.200030 16 6 0 -2.291244 -1.877519 1.571131 17 6 0 -3.187815 -2.345774 0.608433 18 6 0 -2.795194 -2.401912 -0.730480 19 6 0 -1.513149 -1.992826 -1.098784 20 1 0 -1.205468 -2.057277 -2.140505 21 1 0 -3.480987 -2.775458 -1.486089 22 1 0 -4.182203 -2.672568 0.899849 23 1 0 -2.586534 -1.838754 2.616199 24 1 0 -0.311807 -1.101052 1.945948 25 1 0 1.077753 -1.685638 -1.417555 26 1 0 0.918297 0.474853 -2.136717 27 6 0 -0.110265 1.439969 -0.539835 28 6 0 -1.211731 1.752611 -1.344983 29 6 0 -2.190849 2.643830 -0.903326 30 6 0 -2.071913 3.245847 0.350415 31 6 0 -0.969156 2.949739 1.155113 32 6 0 0.004750 2.053849 0.712791 33 1 0 0.870195 1.843133 1.331011 34 1 0 -0.863618 3.421969 2.128320 35 1 0 -2.827476 3.947004 0.694064 36 1 0 -3.038558 2.874837 -1.542688 37 1 0 -1.305222 1.294930 -2.327438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4661655 0.3592227 0.2516680 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 1435.6717687884 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= 4.47D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.005699 -0.001259 0.010417 Ang= 1.37 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) = -809.092846359 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 0.000643941 0.000190355 -0.001564353 2 6 0.000188482 0.000076244 0.001105352 3 8 0.000162452 -0.000168308 -0.000469969 4 6 0.000089793 -0.000357420 0.000499113 5 8 -0.000364623 0.000658219 0.000455737 6 6 -0.000266232 0.000047675 0.000119725 7 1 0.000042196 0.000049824 0.000098558 8 1 0.000081372 -0.000108803 -0.000039887 9 1 -0.000079825 0.000205293 -0.000027254 10 6 0.000252503 0.000297382 -0.000207501 11 1 -0.000033432 -0.000029490 0.000165968 12 1 0.000027875 -0.000007279 -0.000083876 13 1 -0.000082560 -0.000338422 0.000181666 14 6 -0.000199715 -0.000277360 -0.000104574 15 6 -0.000627553 0.000342803 0.000034486 16 6 -0.000017502 -0.000559424 -0.000390848 17 6 0.000259954 -0.000577459 -0.000282006 18 6 0.000571431 0.000048080 0.000020455 19 6 0.000358376 0.000537069 0.000225401 20 1 -0.000071174 -0.000168507 -0.000053641 21 1 -0.000157926 0.000012563 -0.000011739 22 1 -0.000073938 0.000148318 0.000045944 23 1 0.000061698 0.000137766 0.000069448 24 1 0.000290542 0.000071327 -0.000072627 25 1 -0.000611398 0.000089829 -0.000243201 26 1 -0.000227968 -0.000337218 0.000148099 27 6 0.000258559 0.000169516 0.000158225 28 6 0.000022389 0.000807646 0.000107863 29 6 0.000507617 -0.000492275 0.000178627 30 6 0.000309051 -0.000499917 0.000298207 31 6 -0.000645798 -0.000313652 -0.000022723 32 6 -0.000538225 0.000260583 -0.000143071 33 1 0.000057169 -0.000241232 -0.000085003 34 1 0.000103203 0.000123710 -0.000013363 35 1 -0.000025738 0.000190312 -0.000028347 36 1 -0.000150841 0.000082846 -0.000039992 37 1 -0.000114154 -0.000070594 -0.000028898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564353 RMS 0.000331626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720996 RMS 0.000201711 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 2 3 4 DE= -3.36D-04 DEPred=-3.18D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.4270D+00 7.5100D-01 Trust test= 1.06D+00 RLast= 2.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00226 0.00266 0.00374 0.00545 0.00778 Eigenvalues --- 0.01674 0.01848 0.01895 0.02772 0.02810 Eigenvalues --- 0.02822 0.02824 0.02828 0.02835 0.02844 Eigenvalues --- 0.02847 0.02854 0.02855 0.02862 0.02862 Eigenvalues --- 0.02863 0.02864 0.02867 0.02868 0.04329 Eigenvalues --- 0.04597 0.04944 0.05089 0.05471 0.05585 Eigenvalues --- 0.05602 0.05636 0.05789 0.08003 0.08519 Eigenvalues --- 0.09091 0.09308 0.14204 0.15005 0.15630 Eigenvalues --- 0.15969 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16114 Eigenvalues --- 0.18026 0.19466 0.21053 0.21997 0.21998 Eigenvalues --- 0.21999 0.22018 0.23454 0.23570 0.24875 Eigenvalues --- 0.25035 0.27241 0.28479 0.28968 0.30180 Eigenvalues --- 0.31405 0.31759 0.31798 0.32105 0.32174 Eigenvalues --- 0.32203 0.32210 0.32242 0.32569 0.33180 Eigenvalues --- 0.33201 0.33222 0.33250 0.33278 0.33296 Eigenvalues --- 0.33352 0.33368 0.33445 0.33763 0.37994 Eigenvalues --- 0.38786 0.41890 0.42991 0.50345 0.50397 Eigenvalues --- 0.50495 0.50567 0.55910 0.56040 0.56160 Eigenvalues --- 0.56429 0.56722 0.56863 0.56925 0.57048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.51856208D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13325 -0.13325 Iteration 1 RMS(Cart)= 0.04145886 RMS(Int)= 0.00048584 Iteration 2 RMS(Cart)= 0.00082546 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97943 0.00032 0.00169 0.00474 0.00642 2.98585 R2 2.70211 -0.00028 -0.00042 -0.00111 -0.00153 2.70058 R3 2.07448 0.00031 0.00036 0.00123 0.00158 2.07606 R4 2.86441 -0.00013 -0.00024 -0.00086 -0.00110 2.86331 R5 2.68852 -0.00015 -0.00036 -0.00037 -0.00074 2.68778 R6 2.85257 -0.00065 0.00053 -0.00176 -0.00123 2.85134 R7 2.07963 0.00013 0.00033 0.00060 0.00092 2.08055 R8 2.68795 -0.00049 0.00008 -0.00155 -0.00146 2.68649 R9 2.70961 0.00047 0.00008 0.00124 0.00133 2.71093 R10 2.87689 -0.00015 0.00076 0.00010 0.00086 2.87775 R11 2.89911 0.00007 -0.00046 -0.00042 -0.00088 2.89823 R12 2.06771 0.00009 0.00037 0.00046 0.00083 2.06854 R13 2.06670 0.00012 0.00052 0.00071 0.00123 2.06793 R14 2.06478 0.00021 0.00030 0.00076 0.00106 2.06583 R15 2.06726 0.00004 0.00041 0.00034 0.00075 2.06802 R16 2.06784 0.00008 0.00029 0.00032 0.00061 2.06845 R17 2.06807 0.00020 0.00029 0.00074 0.00103 2.06910 R18 2.64347 -0.00017 0.00012 0.00070 0.00082 2.64429 R19 2.64656 -0.00054 -0.00001 -0.00021 -0.00022 2.64635 R20 2.63772 -0.00072 -0.00008 -0.00068 -0.00075 2.63696 R21 2.04830 0.00030 0.00018 0.00095 0.00113 2.04943 R22 2.63879 -0.00034 -0.00012 0.00006 -0.00006 2.63872 R23 2.05352 0.00016 0.00038 0.00076 0.00114 2.05466 R24 2.63885 -0.00044 -0.00013 -0.00015 -0.00028 2.63857 R25 2.05323 0.00017 0.00033 0.00071 0.00104 2.05427 R26 2.63658 -0.00043 -0.00006 -0.00004 -0.00009 2.63649 R27 2.05346 0.00015 0.00037 0.00071 0.00109 2.05455 R28 2.05625 0.00019 0.00020 0.00068 0.00088 2.05713 R29 2.64510 -0.00005 -0.00001 0.00078 0.00077 2.64587 R30 2.64504 -0.00057 -0.00002 -0.00028 -0.00030 2.64474 R31 2.63751 -0.00063 -0.00008 -0.00049 -0.00057 2.63694 R32 2.05575 0.00013 0.00020 0.00048 0.00068 2.05643 R33 2.63780 -0.00032 -0.00006 0.00016 0.00010 2.63790 R34 2.05343 0.00017 0.00036 0.00076 0.00112 2.05455 R35 2.63973 -0.00059 -0.00010 -0.00041 -0.00052 2.63921 R36 2.05328 0.00019 0.00032 0.00077 0.00109 2.05437 R37 2.63667 -0.00036 -0.00011 0.00001 -0.00009 2.63657 R38 2.05387 0.00016 0.00035 0.00071 0.00107 2.05494 R39 2.04893 0.00009 0.00035 0.00048 0.00083 2.04976 A1 1.79800 -0.00025 0.00041 0.00017 0.00054 1.79854 A2 1.89130 -0.00003 -0.00062 -0.00376 -0.00438 1.88692 A3 2.04213 -0.00053 0.00131 -0.00272 -0.00139 2.04074 A4 1.90229 0.00022 -0.00115 0.00202 0.00087 1.90316 A5 1.93793 0.00039 -0.00110 0.00155 0.00047 1.93840 A6 1.88759 0.00021 0.00094 0.00280 0.00372 1.89132 A7 1.79129 0.00011 -0.00035 0.00172 0.00130 1.79259 A8 2.05873 -0.00052 0.00114 -0.00302 -0.00186 2.05687 A9 1.87010 0.00007 0.00032 -0.00039 -0.00008 1.87002 A10 1.94097 0.00006 0.00063 -0.00288 -0.00223 1.93874 A11 1.90868 0.00012 -0.00200 0.00430 0.00232 1.91100 A12 1.88858 0.00019 0.00000 0.00091 0.00090 1.88949 A13 1.86172 0.00008 0.00054 0.00502 0.00552 1.86724 A14 1.83947 -0.00012 0.00047 -0.00036 0.00010 1.83957 A15 1.89781 -0.00030 0.00065 -0.00300 -0.00235 1.89545 A16 1.94220 0.00028 -0.00077 0.00179 0.00102 1.94322 A17 1.90909 0.00001 -0.00018 -0.00087 -0.00104 1.90805 A18 1.91572 0.00002 -0.00086 -0.00006 -0.00093 1.91479 A19 1.95575 0.00009 0.00070 0.00228 0.00297 1.95872 A20 1.91875 0.00015 -0.00023 0.00230 0.00202 1.92077 A21 1.92565 0.00005 0.00019 0.00042 0.00060 1.92626 A22 1.91808 0.00004 0.00037 0.00067 0.00104 1.91913 A23 1.92206 -0.00014 -0.00061 -0.00213 -0.00274 1.91932 A24 1.89821 -0.00002 -0.00013 0.00002 -0.00011 1.89809 A25 1.89760 0.00001 0.00005 0.00009 0.00014 1.89773 A26 1.90180 0.00006 0.00014 0.00096 0.00110 1.90290 A27 1.94095 -0.00002 -0.00039 -0.00122 -0.00161 1.93934 A28 1.91908 -0.00012 -0.00030 -0.00117 -0.00147 1.91761 A29 1.92290 0.00046 -0.00005 0.00324 0.00319 1.92609 A30 1.88293 0.00004 0.00050 0.00089 0.00139 1.88432 A31 1.89709 -0.00027 -0.00007 -0.00228 -0.00236 1.89473 A32 1.89994 -0.00011 0.00034 0.00051 0.00084 1.90078 A33 2.12433 -0.00040 0.00015 -0.00172 -0.00158 2.12275 A34 2.08078 0.00031 0.00012 0.00145 0.00156 2.08234 A35 2.07807 0.00009 -0.00026 0.00025 -0.00002 2.07806 A36 2.09951 -0.00003 0.00008 -0.00012 -0.00003 2.09947 A37 2.07944 0.00004 -0.00022 -0.00023 -0.00045 2.07899 A38 2.10413 -0.00001 0.00014 0.00037 0.00051 2.10464 A39 2.10097 -0.00005 0.00005 -0.00021 -0.00015 2.10081 A40 2.08723 0.00005 0.00007 0.00034 0.00041 2.08764 A41 2.09499 0.00000 -0.00012 -0.00013 -0.00025 2.09473 A42 2.08746 0.00010 -0.00002 0.00045 0.00042 2.08789 A43 2.09852 -0.00007 0.00000 -0.00038 -0.00038 2.09815 A44 2.09716 -0.00003 0.00002 -0.00006 -0.00004 2.09713 A45 2.09402 -0.00003 -0.00003 -0.00014 -0.00017 2.09385 A46 2.09798 0.00000 -0.00008 -0.00008 -0.00016 2.09781 A47 2.09111 0.00002 0.00012 0.00024 0.00036 2.09147 A48 2.10622 -0.00008 0.00019 -0.00021 -0.00002 2.10620 A49 2.08810 0.00002 -0.00014 -0.00021 -0.00035 2.08775 A50 2.08884 0.00006 -0.00005 0.00041 0.00036 2.08920 A51 2.08540 0.00004 -0.00011 -0.00016 -0.00027 2.08513 A52 2.12464 0.00004 0.00013 0.00033 0.00045 2.12509 A53 2.07314 -0.00008 -0.00002 -0.00018 -0.00021 2.07293 A54 2.10905 0.00000 -0.00005 -0.00006 -0.00010 2.10895 A55 2.08649 0.00003 0.00000 0.00012 0.00011 2.08661 A56 2.08764 -0.00003 0.00005 -0.00006 -0.00001 2.08763 A57 2.09421 0.00001 0.00003 0.00008 0.00011 2.09432 A58 2.09074 0.00002 0.00002 0.00016 0.00019 2.09093 A59 2.09817 -0.00003 -0.00005 -0.00023 -0.00027 2.09790 A60 2.08662 0.00001 0.00004 0.00000 0.00003 2.08666 A61 2.09802 0.00000 0.00002 0.00008 0.00010 2.09812 A62 2.09850 -0.00001 -0.00006 -0.00007 -0.00013 2.09837 A63 2.09962 0.00003 -0.00005 0.00007 0.00002 2.09965 A64 2.09483 -0.00005 -0.00009 -0.00040 -0.00049 2.09435 A65 2.08871 0.00002 0.00014 0.00033 0.00047 2.08918 A66 2.10361 0.00003 0.00005 0.00009 0.00015 2.10376 A67 2.08361 -0.00019 -0.00031 -0.00189 -0.00221 2.08140 A68 2.09576 0.00015 0.00025 0.00173 0.00198 2.09774 D1 0.38170 -0.00010 -0.00113 -0.01642 -0.01753 0.36417 D2 2.52138 -0.00025 0.00010 -0.02061 -0.02051 2.50087 D3 -1.62771 -0.00030 0.00115 -0.02184 -0.02067 -1.64838 D4 2.39556 0.00002 -0.00249 -0.01561 -0.01810 2.37746 D5 -1.74794 -0.00014 -0.00127 -0.01981 -0.02108 -1.76902 D6 0.38615 -0.00019 -0.00021 -0.02103 -0.02124 0.36491 D7 -1.74925 -0.00010 -0.00081 -0.01690 -0.01771 -1.76696 D8 0.39043 -0.00026 0.00041 -0.02109 -0.02068 0.36975 D9 2.52452 -0.00031 0.00146 -0.02232 -0.02085 2.50368 D10 -0.03102 0.00013 0.00055 0.01178 0.01234 -0.01869 D11 -2.03697 0.00019 0.00154 0.01514 0.01669 -2.02028 D12 2.16865 -0.00045 0.00179 0.00948 0.01126 2.17992 D13 -1.66637 0.00018 0.00730 0.06041 0.06769 -1.59868 D14 1.47195 0.00009 0.00688 0.05476 0.06162 1.53357 D15 2.56028 0.00058 0.00669 0.06089 0.06759 2.62787 D16 -0.58458 0.00048 0.00626 0.05524 0.06152 -0.52306 D17 0.47391 -0.00006 0.00815 0.05574 0.06390 0.53781 D18 -2.67095 -0.00015 0.00773 0.05010 0.05783 -2.61313 D19 -0.60109 -0.00009 0.00137 0.01421 0.01559 -0.58550 D20 -2.81829 0.00044 -0.00014 0.01841 0.01827 -2.80001 D21 1.38017 0.00009 0.00075 0.01630 0.01705 1.39722 D22 -1.60876 0.00025 0.00314 0.04064 0.04380 -1.56496 D23 1.52850 0.00014 0.00316 0.03522 0.03839 1.56690 D24 0.45309 0.00006 0.00399 0.03843 0.04241 0.49550 D25 -2.69283 -0.00004 0.00401 0.03301 0.03700 -2.65583 D26 2.54976 0.00037 0.00191 0.04257 0.04448 2.59424 D27 -0.59616 0.00026 0.00192 0.03715 0.03908 -0.55708 D28 0.59928 0.00007 -0.00069 -0.00760 -0.00832 0.59095 D29 2.64456 -0.00013 -0.00035 -0.01025 -0.01061 2.63395 D30 -1.47628 -0.00004 0.00047 -0.00826 -0.00781 -1.48409 D31 -0.33497 -0.00013 0.00021 -0.00299 -0.00279 -0.33775 D32 -2.37259 0.00028 -0.00071 0.00112 0.00041 -2.37218 D33 1.75817 0.00014 -0.00089 -0.00111 -0.00201 1.75616 D34 1.16634 0.00011 -0.00285 -0.01619 -0.01904 1.14730 D35 -3.02377 0.00014 -0.00266 -0.01548 -0.01814 -3.04191 D36 -0.92851 0.00015 -0.00264 -0.01520 -0.01785 -0.94636 D37 -3.11647 -0.00019 -0.00204 -0.01871 -0.02075 -3.13723 D38 -1.02340 -0.00016 -0.00185 -0.01800 -0.01985 -1.04325 D39 1.07186 -0.00015 -0.00183 -0.01773 -0.01956 1.05230 D40 -0.98792 -0.00009 -0.00280 -0.01787 -0.02067 -1.00859 D41 1.10515 -0.00006 -0.00261 -0.01716 -0.01977 1.08539 D42 -3.08277 -0.00005 -0.00259 -0.01688 -0.01948 -3.10225 D43 1.02271 0.00003 -0.00899 -0.01653 -0.02552 0.99719 D44 3.10713 0.00000 -0.00880 -0.01696 -0.02576 3.08137 D45 -1.08194 0.00008 -0.00860 -0.01503 -0.02363 -1.10558 D46 -1.00663 0.00000 -0.00857 -0.01711 -0.02568 -1.03230 D47 1.07779 -0.00003 -0.00838 -0.01754 -0.02591 1.05187 D48 -3.11128 0.00005 -0.00819 -0.01560 -0.02379 -3.13507 D49 -3.13139 -0.00009 -0.00821 -0.01750 -0.02571 3.12609 D50 -1.04697 -0.00013 -0.00802 -0.01793 -0.02595 -1.07292 D51 1.04714 -0.00005 -0.00782 -0.01599 -0.02382 1.02333 D52 3.13194 -0.00010 -0.00010 -0.00446 -0.00456 3.12739 D53 -0.02546 -0.00004 0.00007 -0.00258 -0.00251 -0.02797 D54 -0.00533 0.00001 -0.00011 0.00095 0.00083 -0.00450 D55 3.12046 0.00007 0.00005 0.00283 0.00288 3.12333 D56 -3.12182 0.00007 -0.00009 0.00328 0.00320 -3.11862 D57 0.02744 0.00007 0.00020 0.00421 0.00441 0.03185 D58 0.01556 -0.00004 -0.00007 -0.00200 -0.00207 0.01349 D59 -3.11837 -0.00003 0.00022 -0.00107 -0.00086 -3.11922 D60 -0.00687 0.00002 0.00020 0.00048 0.00068 -0.00619 D61 3.13465 0.00002 -0.00004 0.00015 0.00011 3.13476 D62 -3.13242 -0.00004 0.00003 -0.00143 -0.00139 -3.13382 D63 0.00909 -0.00004 -0.00020 -0.00176 -0.00196 0.00713 D64 0.00893 -0.00002 -0.00010 -0.00086 -0.00096 0.00797 D65 3.14150 0.00001 0.00007 0.00067 0.00074 -3.14094 D66 -3.13258 -0.00002 0.00014 -0.00053 -0.00039 -3.13297 D67 -0.00002 0.00001 0.00032 0.00100 0.00131 0.00130 D68 0.00124 -0.00001 -0.00009 -0.00018 -0.00027 0.00097 D69 3.12918 0.00004 0.00021 0.00170 0.00191 3.13109 D70 -3.13133 -0.00004 -0.00026 -0.00171 -0.00197 -3.13330 D71 -0.00340 0.00000 0.00004 0.00018 0.00021 -0.00318 D72 -0.01359 0.00004 0.00017 0.00163 0.00180 -0.01179 D73 3.12034 0.00003 -0.00012 0.00070 0.00058 3.12092 D74 -3.14158 -0.00001 -0.00012 -0.00025 -0.00037 3.14124 D75 -0.00766 -0.00002 -0.00041 -0.00118 -0.00159 -0.00924 D76 3.12151 -0.00008 -0.00087 -0.00498 -0.00585 3.11566 D77 -0.02023 -0.00008 -0.00074 -0.00518 -0.00592 -0.02616 D78 -0.01691 0.00002 -0.00046 0.00050 0.00004 -0.01687 D79 3.12453 0.00001 -0.00033 0.00030 -0.00004 3.12450 D80 -3.12640 0.00010 0.00076 0.00550 0.00626 -3.12014 D81 0.03729 0.00015 0.00120 0.00894 0.01014 0.04743 D82 0.01194 0.00000 0.00034 -0.00011 0.00023 0.01217 D83 -3.10755 0.00005 0.00078 0.00333 0.00411 -3.10344 D84 0.01099 -0.00004 0.00023 -0.00125 -0.00101 0.00998 D85 3.14092 0.00001 0.00032 0.00077 0.00109 -3.14117 D86 -3.13046 -0.00004 0.00011 -0.00104 -0.00094 -3.13140 D87 -0.00053 0.00002 0.00020 0.00097 0.00117 0.00064 D88 0.00015 0.00004 0.00012 0.00159 0.00171 0.00185 D89 3.13199 0.00005 0.00007 0.00173 0.00180 3.13379 D90 -3.12974 -0.00001 0.00003 -0.00043 -0.00041 -3.13014 D91 0.00211 -0.00001 -0.00002 -0.00030 -0.00032 0.00179 D92 -0.00504 -0.00002 -0.00023 -0.00121 -0.00145 -0.00649 D93 3.13054 -0.00002 -0.00018 -0.00100 -0.00118 3.12936 D94 -3.13688 -0.00003 -0.00019 -0.00135 -0.00154 -3.13842 D95 -0.00130 -0.00002 -0.00014 -0.00113 -0.00127 -0.00257 D96 -0.00109 0.00000 0.00001 0.00047 0.00048 -0.00061 D97 3.11824 -0.00006 -0.00045 -0.00304 -0.00349 3.11475 D98 -3.13670 0.00000 -0.00005 0.00026 0.00021 -3.13649 D99 -0.01736 -0.00006 -0.00050 -0.00325 -0.00376 -0.02112 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.218240 0.001800 NO RMS Displacement 0.041432 0.001200 NO Predicted change in Energy=-9.806240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034569 0.045552 -0.076661 2 6 0 -0.087080 -0.019973 1.497329 3 8 0 1.271665 -0.075358 1.914116 4 6 0 1.981415 -0.803657 0.920705 5 8 0 1.342407 -0.476031 -0.321190 6 6 0 3.421549 -0.309454 0.892154 7 1 0 3.927223 -0.554878 1.831443 8 1 0 3.962626 -0.782889 0.067176 9 1 0 3.441469 0.774999 0.755652 10 6 0 1.891440 -2.314952 1.165774 11 1 0 0.849421 -2.647710 1.198402 12 1 0 2.392666 -2.853753 0.355487 13 1 0 2.370559 -2.576069 2.115041 14 6 0 -0.823526 1.097278 2.194513 15 6 0 -0.163015 2.250881 2.631500 16 6 0 -0.874582 3.274618 3.258265 17 6 0 -2.253223 3.161758 3.449088 18 6 0 -2.918002 2.012302 3.017361 19 6 0 -2.204107 0.984595 2.400375 20 1 0 -2.723517 0.082129 2.082908 21 1 0 -3.989624 1.910486 3.170028 22 1 0 -2.805198 3.961054 3.937116 23 1 0 -0.349205 4.163401 3.599177 24 1 0 0.908908 2.331646 2.487903 25 1 0 -0.586316 -0.969486 1.745012 26 1 0 -0.710218 -0.638749 -0.505561 27 6 0 -0.138850 1.405329 -0.722233 28 6 0 -1.410412 1.808915 -1.147234 29 6 0 -1.608089 3.067202 -1.717147 30 6 0 -0.528380 3.936767 -1.880465 31 6 0 0.746010 3.537008 -1.472246 32 6 0 0.939228 2.280347 -0.897709 33 1 0 1.933669 1.961847 -0.604126 34 1 0 1.594128 4.204211 -1.606541 35 1 0 -0.677079 4.915045 -2.330692 36 1 0 -2.602770 3.363491 -2.040986 37 1 0 -2.254836 1.132310 -1.031607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580044 0.000000 3 O 2.346960 1.422310 0.000000 4 C 2.346510 2.285898 1.421629 0.000000 5 O 1.429085 2.357633 2.272033 1.434564 0.000000 6 C 3.540659 3.572185 2.391904 1.522838 2.413044 7 H 4.376544 4.063543 2.699771 2.162753 3.364717 8 H 4.017043 4.362051 3.339619 2.157345 2.666559 9 H 3.582151 3.692251 2.602536 2.156653 2.670342 10 C 3.250169 3.048180 2.441294 1.533678 2.427783 11 H 3.089245 2.805601 2.703244 2.181527 2.695994 12 H 3.762094 3.934877 3.377195 2.165985 2.685982 13 H 4.139240 3.599331 2.738885 2.172399 3.376756 14 C 2.645881 1.508863 2.417338 3.619922 3.673599 15 C 3.498093 2.539466 2.825657 4.105558 4.291937 16 C 4.730238 3.817772 4.199459 5.500294 5.638697 17 C 5.232173 4.315663 5.025922 6.328459 6.354294 18 C 4.707309 3.801942 4.809240 6.027428 5.957249 19 C 3.468310 2.511265 3.666189 4.786007 4.702989 20 H 3.503158 2.702616 4.001847 4.926634 4.756361 21 H 5.496644 4.664166 5.762122 6.933926 6.805485 22 H 6.285367 5.402713 6.083253 7.396815 7.417785 23 H 5.533150 4.689039 4.840840 6.105544 6.305169 24 H 3.545093 2.739222 2.500899 3.665584 3.995244 25 H 2.175843 1.100981 2.068853 2.701893 2.869262 26 H 1.098604 2.186951 3.178066 3.050626 2.067302 27 C 1.515199 2.638299 3.336513 3.474822 2.427853 28 C 2.518639 3.477032 4.485074 4.754619 3.671695 29 C 3.810497 4.709244 5.599530 5.901386 4.817533 30 C 4.325757 5.221114 5.808283 6.051219 5.040235 31 C 3.826757 4.707922 4.979252 5.108211 4.217239 32 C 2.546926 3.475771 3.683235 3.728788 2.844740 33 H 2.748998 3.525216 3.306055 3.158386 2.524459 34 H 4.697574 5.504925 5.551011 5.622785 4.860057 35 H 5.412861 6.273456 6.835212 7.095261 6.097551 36 H 4.671493 5.504198 6.517650 6.866694 5.767499 37 H 2.708198 3.524548 4.750995 5.050279 4.003949 6 7 8 9 10 6 C 0.000000 7 H 1.094624 0.000000 8 H 1.094301 1.779291 0.000000 9 H 1.093192 1.778161 1.781185 0.000000 10 C 2.537346 2.772253 2.800704 3.481176 0.000000 11 H 3.489566 3.775387 3.801219 4.316211 1.094347 12 H 2.796439 3.133390 2.614646 3.798416 1.094577 13 H 2.781650 2.566874 3.153398 3.771531 1.094918 14 C 4.657863 5.042921 5.564875 4.512689 4.480252 15 C 4.736004 5.024184 5.727166 4.323116 5.216893 16 C 6.074601 6.305410 7.074248 5.580273 6.578198 17 C 7.126728 7.391080 8.101502 6.736521 7.237825 18 C 7.077921 7.406344 7.991228 6.862151 6.729357 19 C 5.966346 6.347194 6.826156 5.884009 5.402291 20 H 6.271608 6.685908 7.036756 6.344189 5.280621 21 H 8.064882 8.399184 8.950990 7.895548 7.513872 22 H 8.141339 8.375739 9.126054 7.700227 8.314265 23 H 6.446160 6.608697 7.452026 5.825470 7.273994 24 H 3.979345 4.227670 4.988531 3.440597 4.929936 25 H 4.150420 4.533366 4.852095 4.499457 2.878380 26 H 4.374190 5.193696 4.710018 4.563534 3.517334 27 C 4.268860 5.186195 4.715248 3.924301 4.639735 28 C 5.656362 6.553654 6.087838 5.313257 5.767019 29 C 6.596022 7.506773 7.002848 6.071817 7.037437 30 C 6.428044 7.335226 6.799823 5.718880 7.363362 31 C 5.248254 6.146382 5.601602 4.456200 6.520476 32 C 4.009063 4.941142 4.410822 3.355723 5.126543 33 H 3.100234 4.029908 3.478633 2.351821 4.628752 34 H 5.473218 6.317594 5.769080 4.555449 7.090389 35 H 7.381116 8.273030 7.729365 6.605145 8.431811 36 H 7.641089 8.543426 8.046194 7.145228 7.919971 37 H 6.164485 7.018654 6.597889 5.980790 5.822688 11 12 13 14 15 11 H 0.000000 12 H 1.770470 0.000000 13 H 1.777419 1.781468 0.000000 14 C 4.220892 5.416323 4.868467 0.000000 15 C 5.203364 6.145651 5.475872 1.399297 0.000000 16 C 6.503014 7.527148 6.787373 2.423837 1.395420 17 C 6.960022 8.206158 7.488771 2.807146 2.422213 18 C 6.262413 7.679015 7.059477 2.429235 2.792090 19 C 4.895142 6.328096 5.804077 1.400386 2.413080 20 H 4.582605 6.146440 5.746013 2.157070 3.400090 21 H 6.934033 8.447085 7.854559 3.411321 3.879281 22 H 8.033217 9.289104 8.534776 3.894214 3.407412 23 H 7.320633 8.202428 7.417562 3.405756 2.151464 24 H 5.143962 5.799750 5.134308 2.147340 1.084510 25 H 2.275206 3.788876 3.385431 2.128340 3.366869 26 H 3.061355 3.908393 4.484635 3.212013 4.300064 27 C 4.592673 5.070486 5.495342 3.011824 3.458767 28 C 5.519997 6.201778 6.645771 3.466718 4.003769 29 C 6.870226 7.440401 7.896950 4.449408 4.654605 30 C 7.398182 7.722898 8.172206 4.975465 4.830479 31 C 6.737492 6.847913 7.271692 4.675559 4.395587 32 C 5.356070 5.481055 5.891531 3.750839 3.697448 33 H 5.066825 4.931687 5.308242 4.022684 3.866381 34 H 7.441177 7.368994 7.773366 5.472303 4.986385 35 H 8.484102 8.774573 9.228729 5.922354 5.655562 36 H 7.651523 8.327760 8.791185 5.122586 5.387247 37 H 5.375677 6.277898 6.711762 3.529550 4.364088 16 17 18 19 20 16 C 0.000000 17 C 1.396353 0.000000 18 C 2.413927 1.396270 0.000000 19 C 2.783490 2.417075 1.395171 0.000000 20 H 3.871952 3.401726 2.153276 1.088585 0.000000 21 H 3.401783 2.158390 1.087219 2.153534 2.475428 22 H 2.158545 1.087071 2.157848 3.403262 4.300095 23 H 1.087280 2.156641 3.400655 3.870736 4.959154 24 H 2.159511 3.407643 3.876538 3.393091 4.291720 25 H 4.515024 4.769657 3.993331 2.620149 2.405763 26 H 5.432112 5.697716 4.930859 3.648481 3.357560 27 C 4.458689 4.995551 4.698582 3.767357 4.037348 28 C 4.673737 4.864842 4.433739 3.727597 3.890996 29 C 5.033465 5.207218 5.024366 4.652577 4.959361 30 C 5.192767 5.655073 5.779494 5.463421 5.948545 31 C 5.007285 5.775443 5.992186 5.496835 6.050862 32 C 4.642262 5.464730 5.502531 4.736759 5.208833 33 H 4.952545 5.949655 6.054455 5.206077 5.695865 34 H 5.533986 6.438027 6.822335 6.391235 7.017525 35 H 5.828074 6.242123 6.484545 6.337448 6.857467 36 H 5.574638 5.504888 5.245184 5.054084 5.271472 37 H 4.989747 4.918870 4.196226 3.435533 3.320052 21 22 23 24 25 21 H 0.000000 22 H 2.489201 0.000000 23 H 4.302609 2.487378 0.000000 24 H 4.963696 4.306945 2.484573 0.000000 25 H 4.680535 5.834294 5.462662 3.699331 0.000000 26 H 5.546446 6.729377 6.327705 4.517261 2.278117 27 C 5.498485 5.945644 5.130867 3.501548 3.453588 28 C 5.030050 5.694536 5.403534 4.343583 4.094354 29 C 5.558254 5.848310 5.572230 4.955680 5.415294 30 C 6.449302 6.247298 5.487253 4.870816 6.100718 31 C 6.828068 6.484759 5.226012 4.142731 5.695115 32 C 6.401318 6.342006 5.042613 3.386137 4.457877 33 H 7.023694 6.861237 5.265559 3.278343 4.523437 34 H 7.697731 7.081336 5.556772 4.554174 6.538683 35 H 7.089306 6.687631 5.986303 5.692817 7.158722 36 H 5.584735 6.011303 6.126162 5.823008 6.097094 37 H 4.611809 5.743944 5.853469 4.882072 3.861491 26 27 28 29 30 26 H 0.000000 27 C 2.133462 0.000000 28 C 2.625467 1.400135 0.000000 29 C 4.001023 2.431119 1.395408 0.000000 30 C 4.781085 2.810946 2.417305 1.395918 0.000000 31 C 4.526812 2.426841 2.782462 2.412981 1.396611 32 C 3.375733 1.399536 2.409423 2.789166 2.421449 33 H 3.709845 2.149185 3.391347 3.873587 3.404561 34 H 5.475073 3.408659 3.869840 3.399884 2.156757 35 H 5.846095 3.898069 3.403879 2.158180 1.087126 36 H 4.685852 3.412391 2.153419 1.087221 2.158125 37 H 2.408157 2.155840 1.088217 2.152221 3.400910 31 32 33 34 35 31 C 0.000000 32 C 1.395215 0.000000 33 H 2.155295 1.084686 0.000000 34 H 1.087427 2.152345 2.479580 0.000000 35 H 2.158958 3.406982 4.303303 2.487581 0.000000 36 H 3.401162 3.876343 4.960690 4.302267 2.489886 37 H 3.870635 3.396758 4.291205 4.957988 4.299538 36 37 36 H 0.000000 37 H 2.473474 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 0.928214 0.449483 -1.042508 2 6 0 0.764411 -1.052695 -0.580809 3 8 0 1.711223 -1.160505 0.475074 4 6 0 2.804747 -0.316083 0.140133 5 8 0 2.227302 0.796054 -0.558210 6 6 0 3.449578 0.177631 1.428339 7 1 0 3.900106 -0.657919 1.973392 8 1 0 4.230016 0.909537 1.198718 9 1 0 2.696631 0.647783 2.066380 10 6 0 3.806575 -1.035493 -0.771436 11 1 0 3.321236 -1.396015 -1.683611 12 1 0 4.605121 -0.346289 -1.063708 13 1 0 4.249171 -1.890947 -0.250713 14 6 0 -0.602708 -1.507220 -0.132411 15 6 0 -1.007908 -1.406616 1.203151 16 6 0 -2.285077 -1.819920 1.584225 17 6 0 -3.173870 -2.330893 0.636198 18 6 0 -2.775022 -2.435988 -0.697761 19 6 0 -1.494180 -2.032463 -1.076062 20 1 0 -1.181016 -2.134299 -2.113643 21 1 0 -3.456127 -2.841595 -1.441821 22 1 0 -4.168445 -2.651580 0.935703 23 1 0 -2.586183 -1.742751 2.626126 24 1 0 -0.312226 -1.015923 1.937690 25 1 0 1.079830 -1.687405 -1.423313 26 1 0 0.937863 0.470086 -2.140876 27 6 0 -0.115083 1.434569 -0.555713 28 6 0 -1.250593 1.677942 -1.337867 29 6 0 -2.243983 2.556027 -0.902777 30 6 0 -2.107013 3.213675 0.320876 31 6 0 -0.970941 2.987631 1.101109 32 6 0 0.017826 2.104812 0.665684 33 1 0 0.911043 1.949448 1.261142 34 1 0 -0.851503 3.504809 2.050192 35 1 0 -2.875316 3.904041 0.659920 36 1 0 -3.119005 2.732357 -1.523497 37 1 0 -1.359229 1.175880 -2.297214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4710803 0.3587020 0.2520287 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 1436.6584593393 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= 4.51D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.006943 -0.000458 -0.003324 Ang= 0.88 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) = -809.092986115 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 0.000872953 -0.000651849 -0.000622169 2 6 0.000092484 -0.000316952 0.000367220 3 8 0.000194475 0.000160841 -0.000162362 4 6 -0.000059350 0.000034305 0.000214284 5 8 -0.000338397 0.000352204 0.000481422 6 6 -0.000153869 -0.000033068 -0.000134528 7 1 -0.000200396 0.000018626 -0.000164645 8 1 -0.000081347 0.000139686 0.000227973 9 1 -0.000001392 -0.000151005 0.000036069 10 6 0.000145012 0.000045804 -0.000117693 11 1 0.000119718 -0.000017217 -0.000023280 12 1 -0.000046883 -0.000003456 0.000200148 13 1 -0.000142069 -0.000083232 -0.000125047 14 6 -0.000364842 0.000034568 0.000065569 15 6 -0.000301945 0.000104071 -0.000104741 16 6 0.000306698 -0.000201273 -0.000135723 17 6 -0.000126145 -0.000237123 -0.000135493 18 6 0.000040059 0.000262490 0.000005857 19 6 0.000423991 0.000072522 0.000254657 20 1 0.000083079 0.000093056 0.000043775 21 1 0.000236476 0.000000805 -0.000013012 22 1 0.000107031 -0.000150569 -0.000074925 23 1 -0.000124239 -0.000193349 -0.000101581 24 1 -0.000086438 0.000053152 0.000077104 25 1 -0.000300967 0.000278686 -0.000291866 26 1 0.000016434 0.000157647 0.000026774 27 6 -0.000049697 0.000734417 0.000176295 28 6 -0.000144228 0.000369500 -0.000132050 29 6 0.000079029 -0.000438489 0.000131935 30 6 0.000397478 -0.000040789 0.000102447 31 6 -0.000458238 0.000219279 -0.000172267 32 6 -0.000081369 -0.000320093 -0.000011449 33 1 -0.000251460 -0.000027127 -0.000108253 34 1 -0.000148376 -0.000162142 0.000040116 35 1 0.000011927 -0.000172740 0.000105279 36 1 0.000220226 -0.000065972 0.000071622 37 1 0.000114576 0.000134788 0.000002539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872953 RMS 0.000229627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632418 RMS 0.000155212 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.40D-04 DEPred=-9.81D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.4270D+00 6.6504D-01 Trust test= 1.43D+00 RLast= 2.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00144 0.00264 0.00299 0.00540 0.00767 Eigenvalues --- 0.01679 0.01883 0.01913 0.02769 0.02818 Eigenvalues --- 0.02821 0.02824 0.02833 0.02834 0.02843 Eigenvalues --- 0.02850 0.02854 0.02856 0.02862 0.02863 Eigenvalues --- 0.02863 0.02864 0.02868 0.02876 0.04348 Eigenvalues --- 0.04604 0.04924 0.05119 0.05472 0.05589 Eigenvalues --- 0.05603 0.05643 0.05789 0.07971 0.08552 Eigenvalues --- 0.09133 0.09333 0.14272 0.15013 0.15713 Eigenvalues --- 0.15915 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16162 Eigenvalues --- 0.17955 0.19473 0.21015 0.21993 0.21999 Eigenvalues --- 0.22005 0.22016 0.23465 0.23574 0.24784 Eigenvalues --- 0.25003 0.27334 0.28480 0.29074 0.30178 Eigenvalues --- 0.31535 0.31758 0.31846 0.32103 0.32187 Eigenvalues --- 0.32202 0.32231 0.32285 0.32628 0.33182 Eigenvalues --- 0.33201 0.33224 0.33256 0.33279 0.33347 Eigenvalues --- 0.33366 0.33402 0.33509 0.36719 0.38158 Eigenvalues --- 0.39398 0.41780 0.42953 0.50376 0.50411 Eigenvalues --- 0.50527 0.50669 0.55175 0.55999 0.56064 Eigenvalues --- 0.56428 0.56639 0.56750 0.56909 0.57130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.43211835D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.96358 -0.97184 0.00827 Iteration 1 RMS(Cart)= 0.06424465 RMS(Int)= 0.00111698 Iteration 2 RMS(Cart)= 0.00185916 RMS(Int)= 0.00002088 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00002087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98585 0.00000 0.00608 0.00277 0.00882 2.99467 R2 2.70058 -0.00051 -0.00145 -0.00248 -0.00393 2.69665 R3 2.07606 -0.00012 0.00150 -0.00083 0.00068 2.07674 R4 2.86331 0.00014 -0.00105 0.00079 -0.00026 2.86305 R5 2.68778 -0.00019 -0.00069 -0.00099 -0.00170 2.68608 R6 2.85134 -0.00027 -0.00122 0.00050 -0.00073 2.85061 R7 2.08055 -0.00017 0.00087 -0.00083 0.00004 2.08059 R8 2.68649 -0.00032 -0.00141 -0.00078 -0.00217 2.68432 R9 2.71093 -0.00006 0.00127 -0.00096 0.00034 2.71128 R10 2.87775 -0.00041 0.00078 -0.00125 -0.00047 2.87728 R11 2.89823 0.00004 -0.00082 -0.00071 -0.00153 2.89670 R12 2.06854 -0.00024 0.00078 -0.00108 -0.00030 2.06824 R13 2.06793 -0.00027 0.00115 -0.00110 0.00005 2.06798 R14 2.06583 -0.00015 0.00100 -0.00091 0.00009 2.06593 R15 2.06802 -0.00011 0.00070 -0.00018 0.00052 2.06854 R16 2.06845 -0.00017 0.00057 -0.00077 -0.00020 2.06825 R17 2.06910 -0.00015 0.00097 -0.00089 0.00008 2.06918 R18 2.64429 -0.00031 0.00078 -0.00037 0.00042 2.64471 R19 2.64635 -0.00057 -0.00021 -0.00104 -0.00125 2.64509 R20 2.63696 -0.00060 -0.00072 -0.00102 -0.00174 2.63522 R21 2.04943 -0.00009 0.00108 -0.00087 0.00021 2.04963 R22 2.63872 -0.00017 -0.00005 -0.00004 -0.00009 2.63864 R23 2.05466 -0.00025 0.00107 -0.00119 -0.00012 2.05455 R24 2.63857 -0.00046 -0.00026 -0.00090 -0.00116 2.63740 R25 2.05427 -0.00020 0.00098 -0.00098 0.00000 2.05427 R26 2.63649 -0.00021 -0.00009 0.00002 -0.00007 2.63642 R27 2.05455 -0.00024 0.00103 -0.00110 -0.00007 2.05448 R28 2.05713 -0.00013 0.00084 -0.00081 0.00002 2.05715 R29 2.64587 -0.00015 0.00074 -0.00017 0.00058 2.64645 R30 2.64474 -0.00058 -0.00029 -0.00103 -0.00132 2.64342 R31 2.63694 -0.00063 -0.00054 -0.00125 -0.00179 2.63514 R32 2.05643 -0.00017 0.00064 -0.00094 -0.00030 2.05614 R33 2.63790 -0.00016 0.00010 0.00006 0.00016 2.63806 R34 2.05455 -0.00024 0.00106 -0.00118 -0.00012 2.05443 R35 2.63921 -0.00060 -0.00049 -0.00115 -0.00164 2.63757 R36 2.05437 -0.00020 0.00103 -0.00104 -0.00001 2.05436 R37 2.63657 -0.00010 -0.00008 0.00024 0.00016 2.63673 R38 2.05494 -0.00022 0.00100 -0.00106 -0.00005 2.05489 R39 2.04976 -0.00025 0.00078 -0.00110 -0.00032 2.04944 A1 1.79854 -0.00010 0.00050 0.00120 0.00160 1.80013 A2 1.88692 0.00008 -0.00418 -0.00046 -0.00462 1.88230 A3 2.04074 -0.00029 -0.00142 0.00083 -0.00056 2.04018 A4 1.90316 0.00012 0.00091 0.00001 0.00093 1.90409 A5 1.93840 0.00025 0.00052 0.00039 0.00097 1.93936 A6 1.89132 -0.00004 0.00353 -0.00188 0.00162 1.89294 A7 1.79259 0.00006 0.00128 -0.00074 0.00041 1.79299 A8 2.05687 -0.00013 -0.00186 0.00182 0.00001 2.05688 A9 1.87002 -0.00002 -0.00010 0.00000 -0.00008 1.86994 A10 1.93874 -0.00011 -0.00219 -0.00193 -0.00407 1.93468 A11 1.91100 0.00014 0.00236 0.00061 0.00300 1.91400 A12 1.88949 0.00008 0.00087 0.00024 0.00109 1.89057 A13 1.86724 -0.00012 0.00529 -0.00011 0.00508 1.87232 A14 1.83957 0.00002 0.00006 0.00115 0.00120 1.84077 A15 1.89545 -0.00021 -0.00231 -0.00044 -0.00276 1.89270 A16 1.94322 0.00016 0.00103 -0.00007 0.00098 1.94420 A17 1.90805 0.00001 -0.00099 -0.00025 -0.00121 1.90685 A18 1.91479 -0.00003 -0.00084 -0.00153 -0.00239 1.91240 A19 1.95872 0.00005 0.00282 0.00113 0.00395 1.96267 A20 1.92077 0.00007 0.00196 -0.00113 0.00071 1.92148 A21 1.92626 -0.00017 0.00057 -0.00226 -0.00170 1.92456 A22 1.91913 0.00013 0.00098 0.00210 0.00308 1.92221 A23 1.91932 0.00001 -0.00260 -0.00033 -0.00294 1.91638 A24 1.89809 0.00002 -0.00010 -0.00005 -0.00015 1.89795 A25 1.89773 0.00005 0.00013 0.00021 0.00033 1.89807 A26 1.90290 -0.00003 0.00105 0.00034 0.00140 1.90430 A27 1.93934 0.00002 -0.00152 -0.00034 -0.00186 1.93748 A28 1.91761 0.00011 -0.00140 0.00117 -0.00023 1.91739 A29 1.92609 0.00015 0.00308 -0.00017 0.00291 1.92900 A30 1.88432 -0.00007 0.00131 0.00012 0.00143 1.88575 A31 1.89473 -0.00010 -0.00227 -0.00021 -0.00247 1.89226 A32 1.90078 -0.00012 0.00079 -0.00059 0.00020 1.90098 A33 2.12275 -0.00033 -0.00153 -0.00121 -0.00274 2.12001 A34 2.08234 0.00028 0.00150 0.00156 0.00305 2.08538 A35 2.07806 0.00005 0.00000 -0.00035 -0.00035 2.07771 A36 2.09947 0.00002 -0.00004 0.00023 0.00020 2.09967 A37 2.07899 0.00008 -0.00042 0.00039 -0.00004 2.07895 A38 2.10464 -0.00010 0.00049 -0.00062 -0.00014 2.10450 A39 2.10081 -0.00003 -0.00015 0.00002 -0.00013 2.10068 A40 2.08764 0.00001 0.00039 0.00004 0.00043 2.08807 A41 2.09473 0.00001 -0.00024 -0.00006 -0.00030 2.09444 A42 2.08789 0.00001 0.00041 -0.00007 0.00034 2.08823 A43 2.09815 -0.00001 -0.00036 0.00004 -0.00033 2.09782 A44 2.09713 0.00000 -0.00004 0.00002 -0.00002 2.09711 A45 2.09385 -0.00005 -0.00016 -0.00026 -0.00042 2.09342 A46 2.09781 0.00003 -0.00015 0.00014 -0.00002 2.09780 A47 2.09147 0.00001 0.00034 0.00010 0.00044 2.09191 A48 2.10620 -0.00001 -0.00003 0.00038 0.00035 2.10656 A49 2.08775 -0.00002 -0.00033 -0.00049 -0.00082 2.08692 A50 2.08920 0.00003 0.00035 0.00012 0.00047 2.08967 A51 2.08513 -0.00002 -0.00025 -0.00045 -0.00071 2.08442 A52 2.12509 -0.00002 0.00042 -0.00004 0.00038 2.12547 A53 2.07293 0.00004 -0.00020 0.00054 0.00033 2.07326 A54 2.10895 -0.00004 -0.00010 -0.00055 -0.00064 2.10830 A55 2.08661 0.00004 0.00011 0.00031 0.00042 2.08703 A56 2.08763 0.00000 -0.00001 0.00024 0.00022 2.08785 A57 2.09432 0.00005 0.00010 0.00043 0.00052 2.09484 A58 2.09093 -0.00003 0.00018 -0.00033 -0.00015 2.09078 A59 2.09790 -0.00002 -0.00026 -0.00009 -0.00035 2.09754 A60 2.08666 -0.00003 0.00003 -0.00016 -0.00013 2.08653 A61 2.09812 0.00000 0.00009 -0.00009 0.00000 2.09812 A62 2.09837 0.00003 -0.00012 0.00024 0.00012 2.09849 A63 2.09965 0.00001 0.00002 0.00004 0.00007 2.09971 A64 2.09435 0.00003 -0.00047 0.00033 -0.00014 2.09421 A65 2.08918 -0.00004 0.00044 -0.00038 0.00007 2.08925 A66 2.10376 -0.00004 0.00014 -0.00035 -0.00022 2.10354 A67 2.08140 -0.00006 -0.00211 -0.00074 -0.00286 2.07854 A68 2.09774 0.00011 0.00190 0.00107 0.00296 2.10069 D1 0.36417 0.00000 -0.01682 -0.00434 -0.02114 0.34302 D2 2.50087 -0.00017 -0.01977 -0.00628 -0.02604 2.47484 D3 -1.64838 -0.00017 -0.01999 -0.00469 -0.02465 -1.67303 D4 2.37746 0.00012 -0.01728 -0.00395 -0.02124 2.35622 D5 -1.76902 -0.00005 -0.02023 -0.00589 -0.02614 -1.79515 D6 0.36491 -0.00005 -0.02045 -0.00430 -0.02475 0.34016 D7 -1.76696 -0.00007 -0.01701 -0.00622 -0.02322 -1.79018 D8 0.36975 -0.00024 -0.01996 -0.00816 -0.02812 0.34163 D9 2.50368 -0.00024 -0.02018 -0.00657 -0.02673 2.47694 D10 -0.01869 0.00008 0.01185 0.00521 0.01707 -0.00162 D11 -2.02028 -0.00002 0.01599 0.00514 0.02115 -1.99913 D12 2.17992 -0.00020 0.01074 0.00721 0.01796 2.19788 D13 -1.59868 0.00009 0.06478 0.03175 0.09650 -1.50218 D14 1.53357 0.00013 0.05895 0.03859 0.09751 1.63108 D15 2.62787 0.00023 0.06472 0.02928 0.09403 2.72191 D16 -0.52306 0.00027 0.05889 0.03611 0.09504 -0.42802 D17 0.53781 -0.00004 0.06106 0.03021 0.09127 0.62908 D18 -2.61313 0.00000 0.05524 0.03705 0.09228 -2.52084 D19 -0.58550 -0.00006 0.01494 0.00243 0.01739 -0.56811 D20 -2.80001 0.00013 0.01762 0.00181 0.01943 -2.78059 D21 1.39722 0.00000 0.01639 0.00232 0.01870 1.41592 D22 -1.56496 0.00019 0.04201 0.03946 0.08150 -1.48346 D23 1.56690 0.00016 0.03680 0.04030 0.07713 1.64403 D24 0.49550 0.00009 0.04061 0.03822 0.07879 0.57429 D25 -2.65583 0.00006 0.03541 0.03906 0.07442 -2.58141 D26 2.59424 0.00024 0.04275 0.03796 0.08071 2.67495 D27 -0.55708 0.00021 0.03754 0.03880 0.07634 -0.48074 D28 0.59095 0.00009 -0.00798 0.00171 -0.00633 0.58462 D29 2.63395 0.00000 -0.01020 0.00180 -0.00844 2.62551 D30 -1.48409 0.00003 -0.00755 0.00289 -0.00471 -1.48880 D31 -0.33775 -0.00014 -0.00270 -0.00441 -0.00713 -0.34488 D32 -2.37218 0.00010 0.00044 -0.00439 -0.00397 -2.37615 D33 1.75616 0.00005 -0.00188 -0.00463 -0.00654 1.74962 D34 1.14730 0.00005 -0.01817 0.00132 -0.01685 1.13045 D35 -3.04191 0.00004 -0.01731 0.00117 -0.01614 -3.05805 D36 -0.94636 0.00009 -0.01703 0.00271 -0.01432 -0.96068 D37 -3.13723 -0.00004 -0.01987 0.00231 -0.01755 3.12841 D38 -1.04325 -0.00005 -0.01901 0.00216 -0.01684 -1.06009 D39 1.05230 0.00000 -0.01873 0.00370 -0.01503 1.03728 D40 -1.00859 -0.00005 -0.01975 0.00095 -0.01880 -1.02739 D41 1.08539 -0.00005 -0.01889 0.00080 -0.01809 1.06730 D42 -3.10225 0.00000 -0.01861 0.00234 -0.01627 -3.11852 D43 0.99719 0.00010 -0.02404 0.01306 -0.01099 0.98620 D44 3.08137 0.00010 -0.02428 0.01375 -0.01054 3.07083 D45 -1.10558 0.00011 -0.02224 0.01366 -0.00859 -1.11417 D46 -1.03230 0.00000 -0.02421 0.01263 -0.01157 -1.04388 D47 1.05187 0.00000 -0.02445 0.01332 -0.01112 1.04075 D48 -3.13507 0.00001 -0.02241 0.01323 -0.00917 3.13895 D49 3.12609 -0.00002 -0.02426 0.01325 -0.01101 3.11507 D50 -1.07292 -0.00002 -0.02450 0.01394 -0.01056 -1.08348 D51 1.02333 -0.00001 -0.02246 0.01385 -0.00861 1.01471 D52 3.12739 -0.00006 -0.00438 -0.00200 -0.00638 3.12101 D53 -0.02797 -0.00004 -0.00242 -0.00189 -0.00430 -0.03227 D54 -0.00450 -0.00003 0.00081 -0.00285 -0.00205 -0.00654 D55 3.12333 -0.00002 0.00277 -0.00274 0.00003 3.12337 D56 -3.11862 0.00007 0.00309 0.00277 0.00587 -3.11275 D57 0.03185 0.00005 0.00424 0.00155 0.00580 0.03765 D58 0.01349 0.00004 -0.00199 0.00358 0.00159 0.01508 D59 -3.11922 0.00002 -0.00084 0.00237 0.00152 -3.11770 D60 -0.00619 0.00001 0.00064 0.00048 0.00112 -0.00507 D61 3.13476 0.00002 0.00011 0.00097 0.00108 3.13584 D62 -3.13382 -0.00001 -0.00135 0.00036 -0.00099 -3.13480 D63 0.00713 0.00000 -0.00188 0.00084 -0.00103 0.00610 D64 0.00797 0.00001 -0.00092 0.00121 0.00029 0.00826 D65 -3.14094 -0.00001 0.00071 -0.00053 0.00018 -3.14077 D66 -3.13297 0.00000 -0.00038 0.00072 0.00034 -3.13264 D67 0.00130 -0.00002 0.00125 -0.00102 0.00022 0.00152 D68 0.00097 -0.00001 -0.00025 -0.00049 -0.00075 0.00022 D69 3.13109 -0.00002 0.00183 -0.00229 -0.00046 3.13063 D70 -3.13330 0.00001 -0.00188 0.00124 -0.00064 -3.13394 D71 -0.00318 -0.00001 0.00020 -0.00055 -0.00035 -0.00353 D72 -0.01179 -0.00002 0.00172 -0.00193 -0.00020 -0.01199 D73 3.12092 0.00001 0.00057 -0.00071 -0.00014 3.12078 D74 3.14124 0.00000 -0.00035 -0.00014 -0.00049 3.14075 D75 -0.00924 0.00002 -0.00150 0.00108 -0.00043 -0.00967 D76 3.11566 0.00002 -0.00558 0.00283 -0.00275 3.11291 D77 -0.02616 0.00003 -0.00566 0.00430 -0.00137 -0.02752 D78 -0.01687 -0.00002 0.00007 -0.00379 -0.00373 -0.02060 D79 3.12450 0.00000 -0.00001 -0.00233 -0.00234 3.12215 D80 -3.12014 -0.00001 0.00598 -0.00301 0.00298 -3.11717 D81 0.04743 0.00001 0.00969 -0.00186 0.00783 0.05526 D82 0.01217 0.00003 0.00020 0.00377 0.00397 0.01614 D83 -3.10344 0.00005 0.00391 0.00492 0.00882 -3.09462 D84 0.00998 -0.00001 -0.00099 0.00132 0.00034 0.01031 D85 -3.14117 0.00001 0.00103 0.00123 0.00226 -3.13891 D86 -3.13140 -0.00002 -0.00091 -0.00014 -0.00105 -3.13245 D87 0.00064 -0.00001 0.00111 -0.00023 0.00088 0.00151 D88 0.00185 0.00003 0.00164 0.00121 0.00285 0.00470 D89 3.13379 0.00002 0.00173 0.00009 0.00181 3.13560 D90 -3.13014 0.00001 -0.00039 0.00130 0.00091 -3.12923 D91 0.00179 0.00000 -0.00030 0.00018 -0.00012 0.00167 D92 -0.00649 -0.00002 -0.00138 -0.00122 -0.00261 -0.00910 D93 3.12936 -0.00002 -0.00113 -0.00204 -0.00317 3.12619 D94 -3.13842 -0.00001 -0.00147 -0.00010 -0.00157 -3.14000 D95 -0.00257 -0.00002 -0.00122 -0.00092 -0.00213 -0.00470 D96 -0.00061 -0.00001 0.00046 -0.00130 -0.00084 -0.00145 D97 3.11475 -0.00004 -0.00334 -0.00249 -0.00583 3.10892 D98 -3.13649 0.00000 0.00021 -0.00049 -0.00027 -3.13676 D99 -0.02112 -0.00003 -0.00359 -0.00167 -0.00527 -0.02639 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.295107 0.001800 NO RMS Displacement 0.064264 0.001200 NO Predicted change in Energy=-8.664655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057928 0.049065 -0.090775 2 6 0 -0.101423 -0.034964 1.483662 3 8 0 1.245694 -0.106874 1.931453 4 6 0 1.983061 -0.807322 0.939770 5 8 0 1.375743 -0.452291 -0.310674 6 6 0 3.419468 -0.302798 0.961471 7 1 0 3.894982 -0.553366 1.914864 8 1 0 3.992698 -0.763140 0.150886 9 1 0 3.432429 0.783257 0.837008 10 6 0 1.892154 -2.324003 1.142486 11 1 0 0.849498 -2.657191 1.149597 12 1 0 2.407332 -2.839750 0.326112 13 1 0 2.354089 -2.612714 2.092330 14 6 0 -0.839033 1.082789 2.177972 15 6 0 -0.188392 2.262268 2.557637 16 6 0 -0.899287 3.290168 3.176244 17 6 0 -2.267987 3.155744 3.417628 18 6 0 -2.922557 1.980721 3.045191 19 6 0 -2.208331 0.948935 2.435516 20 1 0 -2.718361 0.026296 2.164129 21 1 0 -3.985926 1.862477 3.238138 22 1 0 -2.819712 3.959032 3.899347 23 1 0 -0.381913 4.199652 3.471554 24 1 0 0.876074 2.360346 2.374093 25 1 0 -0.617287 -0.981527 1.707518 26 1 0 -0.669164 -0.641608 -0.540248 27 6 0 -0.120188 1.413046 -0.725789 28 6 0 -1.405586 1.848860 -1.070828 29 6 0 -1.606154 3.112502 -1.625351 30 6 0 -0.517375 3.955674 -1.854363 31 6 0 0.769091 3.522245 -1.529960 32 6 0 0.966379 2.259391 -0.970374 33 1 0 1.968133 1.909677 -0.745957 34 1 0 1.623761 4.167525 -1.718618 35 1 0 -0.669626 4.939241 -2.291679 36 1 0 -2.611375 3.435176 -1.884823 37 1 0 -2.257909 1.193677 -0.903037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584711 0.000000 3 O 2.350428 1.421412 0.000000 4 C 2.345541 2.288543 1.420483 0.000000 5 O 1.427007 2.361318 2.272302 1.434745 0.000000 6 C 3.539913 3.569467 2.388419 1.522589 2.411952 7 H 4.371327 4.052892 2.686701 2.161190 3.363005 8 H 4.024984 4.366734 3.338733 2.159382 2.675466 9 H 3.575902 3.684530 2.602298 2.154337 2.659644 10 C 3.242957 3.054579 2.440500 1.532867 2.425214 11 H 3.080411 2.809257 2.696736 2.179681 2.696463 12 H 3.746832 3.937080 3.375668 2.165028 2.677617 13 H 4.138040 3.611760 2.744751 2.173821 3.376243 14 C 2.649592 1.508479 2.412915 3.615229 3.668114 15 C 3.460207 2.537373 2.839286 4.093297 4.247653 16 C 4.700471 3.815485 4.205990 5.486271 5.598246 17 C 5.231656 4.314492 5.019895 6.317996 6.339946 18 C 4.738024 3.802651 4.792993 6.022547 5.971328 19 C 3.511103 2.512597 3.646793 4.784294 4.727640 20 H 3.576715 2.704654 3.973110 4.929234 4.807846 21 H 5.542823 4.665601 5.740699 6.931027 6.833719 22 H 6.284085 5.401539 6.077147 7.385380 7.401748 23 H 5.487352 4.686402 4.854605 6.088745 6.247814 24 H 3.476630 2.736033 2.533718 3.649222 3.920276 25 H 2.179884 1.101003 2.070232 2.716909 2.885370 26 H 1.098962 2.187821 3.172054 3.041746 2.066444 27 C 1.515061 2.641735 3.352123 3.482496 2.426852 28 C 2.518261 3.431481 4.457339 4.751919 3.689027 29 C 3.809034 4.672978 5.581064 5.901469 4.829890 30 C 4.324675 5.219255 5.826244 6.061806 5.039546 31 C 3.826223 4.742727 5.037761 5.130150 4.201383 32 C 2.546471 3.525133 3.754707 3.753268 2.820638 33 H 2.745911 3.610526 3.428837 3.197496 2.473719 34 H 4.697171 5.558037 5.633510 5.652011 4.835961 35 H 5.411759 6.270469 6.853217 7.106476 6.097256 36 H 4.670067 5.448708 6.479742 6.861920 5.786834 37 H 2.707952 3.443302 4.690523 5.038429 4.032807 6 7 8 9 10 6 C 0.000000 7 H 1.094466 0.000000 8 H 1.094329 1.779093 0.000000 9 H 1.093241 1.778283 1.782136 0.000000 10 C 2.539827 2.782633 2.798545 3.481498 0.000000 11 H 3.490459 3.779774 3.803231 4.313459 1.094622 12 H 2.804322 3.156705 2.618473 3.799739 1.094472 13 H 2.783808 2.578131 3.142479 3.777734 1.094962 14 C 4.640534 5.015689 5.555372 4.487014 4.487522 15 C 4.705737 5.001490 5.694476 4.272983 5.231177 16 C 6.038731 6.272867 7.036592 5.524527 6.591452 17 C 7.095164 7.348332 8.076226 6.692012 7.246425 18 C 7.055326 7.360576 7.982889 6.833435 6.732932 19 C 5.950779 6.307014 6.826676 5.865224 5.403520 20 H 6.263197 6.643377 7.050863 6.337701 5.274895 21 H 8.044345 8.348417 8.948935 7.871603 7.514666 22 H 8.106890 8.329887 9.097186 7.651975 8.323370 23 H 6.404926 6.580752 7.402254 5.758628 7.290680 24 H 3.944196 4.220712 4.940866 3.374135 4.948980 25 H 4.160847 4.537278 4.870602 4.502494 2.901517 26 H 4.368852 5.183319 4.714382 4.555232 3.496055 27 C 4.280202 5.192438 4.734995 3.931928 4.637403 28 C 5.660478 6.540724 6.120179 5.308647 5.760785 29 C 6.603999 7.498947 7.037241 6.072554 7.032402 30 C 6.446878 7.348974 6.828542 5.736607 7.363510 31 C 5.278512 6.184547 5.619734 4.494214 6.525478 32 C 4.039119 4.981257 4.421710 3.395144 5.131154 33 H 3.149083 4.106007 3.470898 2.432850 4.636382 34 H 5.512824 6.375535 5.780862 4.610398 7.099147 35 H 7.401531 8.288510 7.760189 6.624782 8.432730 36 H 7.644926 8.525184 8.086021 7.139229 7.912933 37 H 6.160230 6.989335 6.634002 5.964574 5.812165 11 12 13 14 15 11 H 0.000000 12 H 1.771526 0.000000 13 H 1.776097 1.781546 0.000000 14 C 4.230384 5.417987 4.884682 0.000000 15 C 5.221195 6.143946 5.517805 1.399518 0.000000 16 C 6.522012 7.525482 6.826665 2.423365 1.394498 17 C 6.975163 8.207437 7.509668 2.806385 2.421280 18 C 6.271516 7.683622 7.060495 2.428872 2.791529 19 C 4.899802 6.333093 5.798172 1.399723 2.412449 20 H 4.578209 6.153475 5.718329 2.155979 3.399289 21 H 6.940514 8.453673 7.844489 3.410982 3.878683 22 H 8.049760 9.290502 8.556949 3.893454 3.406323 23 H 7.343307 8.199200 7.469693 3.405459 2.150849 24 H 5.164860 5.794823 5.195695 2.147605 1.084618 25 H 2.295775 3.809147 3.411441 2.128826 3.380660 26 H 3.037184 3.879077 4.467190 3.223526 4.273234 27 C 4.585215 5.057779 5.501871 3.009590 3.392155 28 C 5.506377 6.202649 6.636744 3.385638 3.849445 29 C 6.857108 7.439461 7.891944 4.378752 4.497814 30 C 7.390677 7.712728 8.183240 4.961517 4.737256 31 C 6.735869 6.826699 7.298694 4.720780 4.383237 32 C 5.355438 5.455131 5.919738 3.815230 3.712192 33 H 5.069591 4.888689 5.353210 4.136821 3.960891 34 H 7.443312 7.341444 7.812064 5.546562 5.019985 35 H 8.476786 8.765455 9.240910 5.905819 5.560003 36 H 7.635593 8.333687 8.777844 5.018088 5.194420 37 H 5.357095 6.288387 6.688151 3.393836 4.171457 16 17 18 19 20 16 C 0.000000 17 C 1.396307 0.000000 18 C 2.413596 1.395654 0.000000 19 C 2.782741 2.416218 1.395136 0.000000 20 H 3.871210 3.401109 2.153542 1.088597 0.000000 21 H 3.401393 2.157793 1.087182 2.153742 2.476243 22 H 2.158306 1.087071 2.157283 3.402538 4.299728 23 H 1.087219 2.156368 3.400046 3.869928 4.958352 24 H 2.158686 3.406867 3.876092 3.392553 4.290902 25 H 4.525932 4.771404 3.984790 2.605396 2.374598 26 H 5.415177 5.713222 4.980940 3.708644 3.458173 27 C 4.399597 4.981761 4.732422 3.817014 4.126161 28 C 4.513461 4.753727 4.388645 3.707927 3.938282 29 C 4.856598 5.086407 4.982751 4.640505 5.012168 30 C 5.088788 5.612345 5.804392 5.504805 6.035945 31 C 4.998570 5.816940 6.077546 5.586767 6.166869 32 C 4.662366 5.524413 5.596985 4.836959 5.328145 33 H 5.050893 6.069006 6.188433 5.337383 5.829147 34 H 5.576307 6.523068 6.938659 6.503928 7.146994 35 H 5.715800 6.191269 6.504669 6.374679 6.941799 36 H 5.344780 5.320901 5.149495 5.000917 5.293951 37 H 4.783479 4.745309 4.080404 3.347880 3.313955 21 22 23 24 25 21 H 0.000000 22 H 2.488532 0.000000 23 H 4.301834 2.486718 0.000000 24 H 4.963214 4.305930 2.483949 0.000000 25 H 4.666786 5.836429 5.478307 3.720560 0.000000 26 H 5.616721 6.745424 6.294035 4.460143 2.273915 27 C 5.555055 5.929701 5.044935 3.391045 3.449938 28 C 5.022503 5.581686 5.216068 4.163541 4.043726 29 C 5.556924 5.719407 5.353420 4.766838 5.370936 30 C 6.507371 6.197253 5.333223 4.729335 6.088755 31 C 6.935400 6.522857 5.176759 4.074688 5.717278 32 C 6.511101 6.398237 5.031226 3.347209 4.492511 33 H 7.164221 6.978693 5.343604 3.336226 4.589444 34 H 7.832704 7.165852 5.564319 4.535990 6.578255 35 H 7.144452 6.626649 5.817614 5.550614 7.145055 36 H 5.532404 5.811579 5.851982 5.608558 6.032293 37 H 4.536813 5.570072 5.629592 4.682153 3.773348 26 27 28 29 30 26 H 0.000000 27 C 2.134807 0.000000 28 C 2.650710 1.400440 0.000000 29 C 4.018550 2.430115 1.394458 0.000000 30 C 4.783821 2.810053 2.416921 1.396003 0.000000 31 C 4.515061 2.426155 2.782128 2.412214 1.395741 32 C 3.357946 1.398838 2.409324 2.788318 2.420814 33 H 3.675147 2.146657 3.389870 3.872422 3.404765 34 H 5.456539 3.407964 3.869467 3.399135 2.155869 35 H 5.849221 3.897172 3.403317 2.158252 1.087120 36 H 4.711712 3.411507 2.152420 1.087158 2.157934 37 H 2.454383 2.156245 1.088060 2.151375 3.400457 31 32 33 34 35 31 C 0.000000 32 C 1.395299 0.000000 33 H 2.157021 1.084516 0.000000 34 H 1.087400 2.152440 2.482447 0.000000 35 H 2.158240 3.406458 4.304102 2.486678 0.000000 36 H 3.400155 3.875436 4.959441 4.301201 2.489605 37 H 3.870141 3.396515 4.289145 4.957450 4.298863 36 37 36 H 0.000000 37 H 2.472480 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 0.939300 0.446352 -1.042031 2 6 0 0.769701 -1.059681 -0.578989 3 8 0 1.719284 -1.172896 0.472622 4 6 0 2.807760 -0.318406 0.151938 5 8 0 2.227727 0.797299 -0.538899 6 6 0 3.437609 0.167295 1.450269 7 1 0 3.874029 -0.673850 1.997872 8 1 0 4.226356 0.895286 1.237050 9 1 0 2.676210 0.638068 2.077819 10 6 0 3.818490 -1.019586 -0.762640 11 1 0 3.335838 -1.382307 -1.675700 12 1 0 4.607297 -0.318136 -1.051812 13 1 0 4.273173 -1.873135 -0.249162 14 6 0 -0.595978 -1.506152 -0.119542 15 6 0 -1.021610 -1.314811 1.199881 16 6 0 -2.298533 -1.714931 1.592305 17 6 0 -3.167284 -2.304739 0.671940 18 6 0 -2.748120 -2.502177 -0.644559 19 6 0 -1.466781 -2.110707 -1.033566 20 1 0 -1.136521 -2.284066 -2.056268 21 1 0 -3.413567 -2.969860 -1.365959 22 1 0 -4.162400 -2.614949 0.980545 23 1 0 -2.616085 -1.566004 2.621395 24 1 0 -0.341639 -0.862041 1.913348 25 1 0 1.075454 -1.695429 -1.424298 26 1 0 0.966365 0.459968 -2.140575 27 6 0 -0.115043 1.429492 -0.575973 28 6 0 -1.291034 1.581883 -1.320992 29 6 0 -2.294982 2.453343 -0.900088 30 6 0 -2.129739 3.196220 0.270234 31 6 0 -0.953153 3.063744 1.009278 32 6 0 0.047575 2.187128 0.588627 33 1 0 0.974677 2.105793 1.145440 34 1 0 -0.810850 3.649616 1.914233 35 1 0 -2.908066 3.880661 0.598226 36 1 0 -3.202401 2.557126 -1.489776 37 1 0 -1.423016 1.012438 -2.238700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4750004 0.3593261 0.2517534 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 1437.8135089355 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= 4.49D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.011303 -0.000024 -0.001835 Ang= 1.31 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) = -809.093054906 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 0.000287951 -0.001032337 0.000538001 2 6 -0.000333775 -0.000224823 -0.000722294 3 8 0.000586371 0.000504127 0.000147984 4 6 0.000134896 0.000101512 -0.000281239 5 8 -0.000175863 0.000210390 0.000435180 6 6 -0.000087811 -0.000106710 -0.000084018 7 1 -0.000081215 -0.000023369 -0.000113665 8 1 -0.000170119 0.000143914 0.000166857 9 1 0.000048086 -0.000152482 0.000012284 10 6 -0.000042916 -0.000274095 0.000175757 11 1 0.000204666 -0.000040867 -0.000188313 12 1 -0.000062938 -0.000081193 0.000190882 13 1 -0.000008364 0.000104117 -0.000127004 14 6 -0.000316461 -0.000048022 0.000049102 15 6 0.000073057 -0.000035146 -0.000122596 16 6 0.000533005 0.000074276 0.000026824 17 6 -0.000392504 -0.000072077 0.000042463 18 6 -0.000313832 0.000385579 0.000115787 19 6 0.000347988 -0.000364199 0.000076711 20 1 0.000043888 0.000136907 -0.000041183 21 1 0.000217550 -0.000034880 -0.000005900 22 1 0.000103243 -0.000133851 -0.000067422 23 1 -0.000097451 -0.000160393 -0.000113803 24 1 -0.000097358 0.000080277 0.000146109 25 1 -0.000107145 0.000275789 -0.000244706 26 1 -0.000015987 0.000303439 -0.000091641 27 6 -0.000016577 0.000863151 0.000179971 28 6 -0.000275750 -0.000026926 -0.000292078 29 6 -0.000240293 -0.000258167 0.000075175 30 6 0.000271717 0.000231831 -0.000105264 31 6 -0.000146730 0.000482911 -0.000299688 32 6 0.000154109 -0.000717624 -0.000024637 33 1 -0.000169489 0.000108905 0.000279373 34 1 -0.000092645 -0.000167400 0.000054366 35 1 -0.000007640 -0.000167274 0.000082804 36 1 0.000177195 -0.000064851 0.000020431 37 1 0.000069143 0.000179558 0.000109389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032337 RMS 0.000258727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589658 RMS 0.000134898 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.88D-05 DEPred=-8.66D-05 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 1.4270D+00 9.5954D-01 Trust test= 7.94D-01 RLast= 3.20D-01 DXMaxT set to 9.60D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00264 0.00293 0.00537 0.00765 Eigenvalues --- 0.01675 0.01883 0.01958 0.02812 0.02819 Eigenvalues --- 0.02823 0.02826 0.02833 0.02841 0.02848 Eigenvalues --- 0.02854 0.02855 0.02862 0.02862 0.02863 Eigenvalues --- 0.02863 0.02866 0.02868 0.02911 0.04358 Eigenvalues --- 0.04625 0.04904 0.05099 0.05479 0.05583 Eigenvalues --- 0.05610 0.05648 0.05763 0.07931 0.08566 Eigenvalues --- 0.09157 0.09345 0.14344 0.15017 0.15731 Eigenvalues --- 0.15891 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16077 0.16192 Eigenvalues --- 0.18314 0.19484 0.21040 0.21990 0.21999 Eigenvalues --- 0.22004 0.22017 0.23469 0.23576 0.24776 Eigenvalues --- 0.25019 0.27398 0.28496 0.29052 0.30189 Eigenvalues --- 0.31516 0.31752 0.31848 0.32101 0.32191 Eigenvalues --- 0.32203 0.32231 0.32281 0.32620 0.33182 Eigenvalues --- 0.33201 0.33224 0.33256 0.33279 0.33346 Eigenvalues --- 0.33366 0.33398 0.33516 0.36791 0.38188 Eigenvalues --- 0.39803 0.41691 0.43021 0.50376 0.50408 Eigenvalues --- 0.50527 0.50661 0.54775 0.56029 0.56074 Eigenvalues --- 0.56428 0.56610 0.56749 0.56908 0.57306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.32717149D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95262 -0.32539 0.26869 0.10408 Iteration 1 RMS(Cart)= 0.02171187 RMS(Int)= 0.00016047 Iteration 2 RMS(Cart)= 0.00027030 RMS(Int)= 0.00001291 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99467 -0.00059 -0.00413 0.00016 -0.00395 2.99072 R2 2.69665 -0.00015 0.00108 -0.00067 0.00041 2.69706 R3 2.07674 -0.00014 -0.00090 0.00046 -0.00044 2.07630 R4 2.86305 0.00042 0.00061 0.00083 0.00144 2.86449 R5 2.68608 0.00051 0.00064 0.00077 0.00142 2.68750 R6 2.85061 -0.00013 0.00008 -0.00022 -0.00014 2.85047 R7 2.08059 -0.00024 -0.00060 0.00001 -0.00059 2.08000 R8 2.68432 -0.00003 0.00058 -0.00021 0.00036 2.68468 R9 2.71128 -0.00029 -0.00057 -0.00009 -0.00069 2.71059 R10 2.87728 -0.00031 -0.00089 0.00007 -0.00082 2.87646 R11 2.89670 0.00029 0.00076 0.00051 0.00127 2.89797 R12 2.06824 -0.00013 -0.00059 0.00039 -0.00019 2.06805 R13 2.06798 -0.00027 -0.00087 0.00019 -0.00068 2.06730 R14 2.06593 -0.00015 -0.00063 0.00030 -0.00033 2.06559 R15 2.06854 -0.00019 -0.00063 0.00009 -0.00053 2.06800 R16 2.06825 -0.00013 -0.00044 0.00021 -0.00023 2.06802 R17 2.06918 -0.00014 -0.00061 0.00030 -0.00031 2.06887 R18 2.64471 -0.00002 -0.00042 0.00009 -0.00032 2.64438 R19 2.64509 -0.00024 0.00015 -0.00048 -0.00034 2.64476 R20 2.63522 -0.00021 0.00042 -0.00060 -0.00017 2.63505 R21 2.04963 -0.00011 -0.00057 0.00032 -0.00025 2.04938 R22 2.63864 0.00027 0.00012 0.00017 0.00029 2.63892 R23 2.05455 -0.00021 -0.00071 0.00026 -0.00046 2.05409 R24 2.63740 -0.00016 0.00027 -0.00046 -0.00019 2.63721 R25 2.05427 -0.00018 -0.00064 0.00025 -0.00039 2.05387 R26 2.63642 0.00023 0.00008 0.00013 0.00021 2.63663 R27 2.05448 -0.00021 -0.00069 0.00024 -0.00045 2.05402 R28 2.05715 -0.00012 -0.00049 0.00024 -0.00025 2.05690 R29 2.64645 0.00014 -0.00030 0.00022 -0.00008 2.64636 R30 2.64342 -0.00032 0.00019 -0.00065 -0.00046 2.64296 R31 2.63514 -0.00021 0.00036 -0.00052 -0.00016 2.63498 R32 2.05614 -0.00014 -0.00040 0.00016 -0.00024 2.05589 R33 2.63806 0.00019 0.00000 0.00010 0.00010 2.63816 R34 2.05443 -0.00019 -0.00069 0.00031 -0.00038 2.05405 R35 2.63757 -0.00014 0.00035 -0.00041 -0.00006 2.63751 R36 2.05436 -0.00018 -0.00066 0.00026 -0.00040 2.05396 R37 2.63673 0.00034 0.00011 0.00024 0.00035 2.63709 R38 2.05489 -0.00018 -0.00067 0.00028 -0.00039 2.05450 R39 2.04944 -0.00013 -0.00057 0.00038 -0.00019 2.04925 A1 1.80013 -0.00003 -0.00060 -0.00009 -0.00062 1.79951 A2 1.88230 0.00012 0.00234 0.00021 0.00254 1.88484 A3 2.04018 0.00009 -0.00048 0.00099 0.00049 2.04067 A4 1.90409 0.00008 0.00053 -0.00013 0.00039 1.90448 A5 1.93936 -0.00006 0.00064 -0.00115 -0.00055 1.93881 A6 1.89294 -0.00019 -0.00220 0.00014 -0.00205 1.89089 A7 1.79299 0.00002 -0.00023 -0.00026 -0.00041 1.79259 A8 2.05688 0.00031 -0.00020 0.00171 0.00149 2.05837 A9 1.86994 -0.00014 -0.00022 -0.00063 -0.00085 1.86909 A10 1.93468 -0.00030 0.00053 -0.00124 -0.00074 1.93394 A11 1.91400 0.00020 0.00056 0.00101 0.00155 1.91554 A12 1.89057 -0.00007 -0.00039 -0.00051 -0.00089 1.88969 A13 1.87232 -0.00015 -0.00272 0.00084 -0.00182 1.87050 A14 1.84077 -0.00014 -0.00046 -0.00093 -0.00138 1.83938 A15 1.89270 0.00003 0.00050 -0.00004 0.00047 1.89316 A16 1.94420 0.00010 0.00017 0.00002 0.00019 1.94439 A17 1.90685 0.00006 0.00058 -0.00010 0.00047 1.90731 A18 1.91240 0.00014 0.00114 0.00081 0.00196 1.91436 A19 1.96267 -0.00019 -0.00184 0.00015 -0.00168 1.96099 A20 1.92148 0.00024 -0.00061 0.00103 0.00049 1.92197 A21 1.92456 -0.00007 -0.00029 0.00035 0.00006 1.92462 A22 1.92221 -0.00003 -0.00083 0.00002 -0.00081 1.92140 A23 1.91638 0.00009 0.00164 -0.00039 0.00126 1.91763 A24 1.89795 0.00004 0.00015 -0.00007 0.00008 1.89803 A25 1.89807 0.00001 -0.00011 0.00014 0.00004 1.89811 A26 1.90430 -0.00004 -0.00058 -0.00005 -0.00064 1.90366 A27 1.93748 0.00011 0.00099 0.00027 0.00126 1.93874 A28 1.91739 0.00021 0.00079 0.00035 0.00114 1.91853 A29 1.92900 -0.00016 -0.00129 -0.00016 -0.00145 1.92755 A30 1.88575 -0.00017 -0.00098 -0.00042 -0.00140 1.88435 A31 1.89226 0.00007 0.00105 0.00019 0.00124 1.89350 A32 1.90098 -0.00007 -0.00059 -0.00025 -0.00084 1.90015 A33 2.12001 -0.00020 0.00060 -0.00066 -0.00005 2.11996 A34 2.08538 0.00011 -0.00082 0.00061 -0.00021 2.08518 A35 2.07771 0.00010 0.00023 0.00007 0.00030 2.07801 A36 2.09967 0.00000 -0.00006 -0.00001 -0.00007 2.09960 A37 2.07895 0.00014 0.00034 0.00059 0.00094 2.07989 A38 2.10450 -0.00014 -0.00030 -0.00058 -0.00088 2.10363 A39 2.10068 -0.00003 0.00002 -0.00010 -0.00008 2.10060 A40 2.08807 0.00000 -0.00023 0.00013 -0.00010 2.08797 A41 2.09444 0.00003 0.00020 -0.00003 0.00018 2.09462 A42 2.08823 0.00001 -0.00016 0.00020 0.00005 2.08828 A43 2.09782 -0.00001 0.00015 -0.00018 -0.00003 2.09779 A44 2.09711 0.00000 0.00000 -0.00002 -0.00002 2.09709 A45 2.09342 -0.00006 0.00011 -0.00020 -0.00009 2.09333 A46 2.09780 0.00007 0.00013 0.00021 0.00033 2.09813 A47 2.09191 -0.00002 -0.00025 -0.00001 -0.00025 2.09166 A48 2.10656 -0.00002 -0.00016 0.00004 -0.00012 2.10643 A49 2.08692 0.00001 0.00028 -0.00007 0.00021 2.08714 A50 2.08967 0.00001 -0.00012 0.00004 -0.00008 2.08959 A51 2.08442 0.00015 0.00022 0.00058 0.00079 2.08521 A52 2.12547 -0.00028 -0.00028 -0.00082 -0.00111 2.12436 A53 2.07326 0.00013 0.00008 0.00027 0.00034 2.07361 A54 2.10830 -0.00006 0.00011 -0.00026 -0.00015 2.10816 A55 2.08703 0.00007 -0.00006 0.00040 0.00034 2.08737 A56 2.08785 -0.00001 -0.00005 -0.00015 -0.00019 2.08766 A57 2.09484 0.00004 -0.00008 0.00012 0.00004 2.09488 A58 2.09078 -0.00002 -0.00008 0.00005 -0.00003 2.09075 A59 2.09754 -0.00002 0.00016 -0.00017 -0.00002 2.09753 A60 2.08653 -0.00002 -0.00004 0.00003 0.00000 2.08653 A61 2.09812 -0.00003 -0.00006 -0.00012 -0.00018 2.09794 A62 2.09849 0.00005 0.00009 0.00010 0.00019 2.09868 A63 2.09971 -0.00002 0.00003 -0.00008 -0.00005 2.09967 A64 2.09421 0.00009 0.00026 0.00026 0.00052 2.09473 A65 2.08925 -0.00007 -0.00029 -0.00018 -0.00047 2.08878 A66 2.10354 -0.00007 -0.00008 -0.00008 -0.00017 2.10337 A67 2.07854 -0.00002 0.00120 -0.00074 0.00047 2.07901 A68 2.10069 0.00010 -0.00108 0.00088 -0.00020 2.10050 D1 0.34302 0.00005 0.00842 -0.00196 0.00644 0.34947 D2 2.47484 -0.00013 0.00880 -0.00272 0.00607 2.48091 D3 -1.67303 -0.00013 0.00798 -0.00272 0.00523 -1.66780 D4 2.35622 0.00017 0.00970 -0.00207 0.00763 2.36385 D5 -1.79515 -0.00001 0.01008 -0.00282 0.00727 -1.78789 D6 0.34016 -0.00001 0.00926 -0.00283 0.00643 0.34659 D7 -1.79018 0.00009 0.00833 -0.00102 0.00731 -1.78287 D8 0.34163 -0.00010 0.00872 -0.00178 0.00695 0.34858 D9 2.47694 -0.00009 0.00789 -0.00178 0.00611 2.48305 D10 -0.00162 -0.00002 -0.00584 0.00170 -0.00415 -0.00577 D11 -1.99913 -0.00017 -0.00843 0.00155 -0.00689 -2.00602 D12 2.19788 0.00005 -0.00645 0.00218 -0.00427 2.19361 D13 -1.50218 -0.00017 -0.03551 -0.00151 -0.03700 -1.53918 D14 1.63108 -0.00003 -0.03296 0.00248 -0.03046 1.60062 D15 2.72191 -0.00015 -0.03487 -0.00120 -0.03609 2.68581 D16 -0.42802 -0.00001 -0.03233 0.00280 -0.02955 -0.45757 D17 0.62908 -0.00009 -0.03451 -0.00042 -0.03493 0.59415 D18 -2.52084 0.00004 -0.03197 0.00357 -0.02840 -2.54924 D19 -0.56811 -0.00008 -0.00771 0.00119 -0.00652 -0.57464 D20 -2.78059 -0.00029 -0.00762 -0.00001 -0.00764 -2.78823 D21 1.41592 -0.00015 -0.00783 0.00075 -0.00707 1.40885 D22 -1.48346 -0.00002 -0.02264 0.00878 -0.01389 -1.49735 D23 1.64403 0.00004 -0.02043 0.01013 -0.01033 1.63370 D24 0.57429 -0.00001 -0.02266 0.00866 -0.01397 0.56032 D25 -2.58141 0.00005 -0.02045 0.01001 -0.01041 -2.59182 D26 2.67495 0.00001 -0.02190 0.00882 -0.01308 2.66188 D27 -0.48074 0.00007 -0.01969 0.01017 -0.00952 -0.49026 D28 0.58462 -0.00001 0.00394 -0.00042 0.00357 0.58819 D29 2.62551 0.00000 0.00462 -0.00103 0.00363 2.62913 D30 -1.48880 -0.00015 0.00276 -0.00084 0.00195 -1.48685 D31 -0.34488 -0.00008 0.00121 -0.00089 0.00033 -0.34455 D32 -2.37615 -0.00008 0.00059 -0.00031 0.00029 -2.37586 D33 1.74962 0.00003 0.00175 -0.00097 0.00080 1.75042 D34 1.13045 0.00007 0.01013 -0.00058 0.00955 1.14000 D35 -3.05805 0.00006 0.00960 -0.00043 0.00917 -3.04888 D36 -0.96068 0.00005 0.00940 -0.00073 0.00867 -0.95202 D37 3.12841 -0.00004 0.01016 -0.00175 0.00841 3.13682 D38 -1.06009 -0.00005 0.00964 -0.00160 0.00803 -1.05205 D39 1.03728 -0.00006 0.00943 -0.00190 0.00753 1.04481 D40 -1.02739 0.00006 0.01078 -0.00068 0.01011 -1.01728 D41 1.06730 0.00004 0.01026 -0.00053 0.00973 1.07703 D42 -3.11852 0.00003 0.01005 -0.00083 0.00923 -3.10929 D43 0.98620 0.00007 0.01705 0.00103 0.01808 1.00428 D44 3.07083 0.00006 0.01698 0.00090 0.01788 3.08871 D45 -1.11417 0.00001 0.01594 0.00072 0.01666 -1.09751 D46 -1.04388 0.00009 0.01681 0.00166 0.01846 -1.02541 D47 1.04075 0.00008 0.01673 0.00153 0.01826 1.05901 D48 3.13895 0.00003 0.01570 0.00135 0.01704 -3.12720 D49 3.11507 0.00004 0.01651 0.00110 0.01762 3.13269 D50 -1.08348 0.00003 0.01644 0.00097 0.01741 -1.06607 D51 1.01471 -0.00001 0.01540 0.00079 0.01619 1.03090 D52 3.12101 0.00004 0.00208 0.00074 0.00281 3.12382 D53 -0.03227 0.00000 0.00108 0.00041 0.00149 -0.03078 D54 -0.00654 -0.00002 -0.00012 -0.00060 -0.00072 -0.00726 D55 3.12337 -0.00006 -0.00112 -0.00093 -0.00204 3.12132 D56 -3.11275 -0.00002 -0.00140 -0.00093 -0.00234 -3.11509 D57 0.03765 -0.00006 -0.00208 -0.00184 -0.00392 0.03373 D58 0.01508 0.00003 0.00075 0.00037 0.00113 0.01621 D59 -3.11770 -0.00001 0.00007 -0.00053 -0.00046 -3.11816 D60 -0.00507 0.00000 -0.00046 0.00051 0.00005 -0.00501 D61 3.13584 0.00002 -0.00006 0.00070 0.00064 3.13647 D62 -3.13480 0.00003 0.00054 0.00084 0.00138 -3.13342 D63 0.00610 0.00005 0.00094 0.00103 0.00197 0.00807 D64 0.00826 0.00001 0.00042 -0.00019 0.00023 0.00849 D65 -3.14077 0.00000 -0.00034 0.00021 -0.00013 -3.14090 D66 -3.13264 -0.00001 0.00002 -0.00037 -0.00036 -3.13300 D67 0.00152 -0.00002 -0.00075 0.00003 -0.00072 0.00080 D68 0.00022 0.00000 0.00021 -0.00004 0.00017 0.00039 D69 3.13063 -0.00003 -0.00085 0.00008 -0.00077 3.12986 D70 -3.13394 0.00002 0.00097 -0.00044 0.00053 -3.13341 D71 -0.00353 -0.00002 -0.00009 -0.00032 -0.00041 -0.00394 D72 -0.01199 -0.00003 -0.00079 -0.00006 -0.00085 -0.01284 D73 3.12078 0.00002 -0.00012 0.00085 0.00074 3.12151 D74 3.14075 0.00000 0.00026 -0.00018 0.00008 3.14083 D75 -0.00967 0.00005 0.00093 0.00073 0.00167 -0.00800 D76 3.11291 0.00017 0.00299 0.00445 0.00745 3.12035 D77 -0.02752 0.00018 0.00285 0.00496 0.00782 -0.01970 D78 -0.02060 0.00004 0.00052 0.00059 0.00111 -0.01950 D79 3.12215 0.00005 0.00038 0.00110 0.00148 3.12363 D80 -3.11717 -0.00018 -0.00307 -0.00457 -0.00763 -3.12480 D81 0.05526 -0.00026 -0.00509 -0.00671 -0.01179 0.04346 D82 0.01614 -0.00004 -0.00054 -0.00060 -0.00114 0.01501 D83 -3.09462 -0.00013 -0.00256 -0.00274 -0.00529 -3.09992 D84 0.01031 -0.00001 0.00018 -0.00009 0.00009 0.01040 D85 -3.13891 -0.00002 -0.00076 0.00008 -0.00069 -3.13960 D86 -3.13245 -0.00002 0.00031 -0.00060 -0.00028 -3.13273 D87 0.00151 -0.00003 -0.00063 -0.00043 -0.00106 0.00046 D88 0.00470 -0.00003 -0.00086 -0.00041 -0.00127 0.00343 D89 3.13560 0.00001 -0.00081 0.00069 -0.00012 3.13548 D90 -3.12923 -0.00002 0.00009 -0.00058 -0.00049 -3.12973 D91 0.00167 0.00002 0.00014 0.00052 0.00066 0.00232 D92 -0.00910 0.00003 0.00085 0.00040 0.00125 -0.00785 D93 3.12619 0.00004 0.00073 0.00115 0.00189 3.12808 D94 -3.14000 -0.00001 0.00080 -0.00070 0.00009 -3.13990 D95 -0.00470 0.00001 0.00068 0.00005 0.00074 -0.00397 D96 -0.00145 0.00001 -0.00014 0.00011 -0.00003 -0.00148 D97 3.10892 0.00009 0.00193 0.00225 0.00419 3.11311 D98 -3.13676 -0.00001 -0.00003 -0.00064 -0.00068 -3.13744 D99 -0.02639 0.00007 0.00204 0.00150 0.00355 -0.02284 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.133205 0.001800 NO RMS Displacement 0.021725 0.001200 NO Predicted change in Energy=-1.284125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049829 0.051009 -0.087329 2 6 0 -0.100065 -0.030024 1.486091 3 8 0 1.250695 -0.096925 1.926000 4 6 0 1.980325 -0.805233 0.933904 5 8 0 1.364893 -0.455331 -0.313599 6 6 0 3.417776 -0.304618 0.943090 7 1 0 3.901865 -0.559064 1.891008 8 1 0 3.981114 -0.764719 0.125945 9 1 0 3.433769 0.781462 0.820748 10 6 0 1.889189 -2.321065 1.147645 11 1 0 0.847644 -2.656866 1.146295 12 1 0 2.413330 -2.843527 0.341477 13 1 0 2.342755 -2.600269 2.104150 14 6 0 -0.836279 1.086166 2.184228 15 6 0 -0.182889 2.260841 2.573323 16 6 0 -0.891763 3.286133 3.198340 17 6 0 -2.261316 3.153657 3.436810 18 6 0 -2.918476 1.983151 3.055203 19 6 0 -2.205960 0.953648 2.439446 20 1 0 -2.718170 0.034710 2.160251 21 1 0 -3.982047 1.865844 3.246243 22 1 0 -2.811407 3.954728 3.923589 23 1 0 -0.372418 4.191992 3.500364 24 1 0 0.882206 2.357606 2.393555 25 1 0 -0.612792 -0.976997 1.713843 26 1 0 -0.682107 -0.636089 -0.533837 27 6 0 -0.126336 1.415230 -0.724185 28 6 0 -1.406204 1.838463 -1.103550 29 6 0 -1.603210 3.097952 -1.668487 30 6 0 -0.516060 3.949417 -1.873636 31 6 0 0.765148 3.528909 -1.513519 32 6 0 0.958750 2.269967 -0.943465 33 1 0 1.956877 1.931927 -0.687671 34 1 0 1.618842 4.180821 -1.681477 35 1 0 -0.665595 4.929544 -2.319018 36 1 0 -2.603923 3.410644 -1.955311 37 1 0 -2.257063 1.177123 -0.954339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582619 0.000000 3 O 2.348926 1.422163 0.000000 4 C 2.345822 2.287768 1.420673 0.000000 5 O 1.427224 2.359210 2.270969 1.434382 0.000000 6 C 3.539957 3.570078 2.388616 1.522158 2.411703 7 H 4.373121 4.057005 2.691375 2.160778 3.362630 8 H 4.020684 4.364149 3.337864 2.158147 2.670868 9 H 3.578996 3.686350 2.599800 2.154740 2.663954 10 C 3.245788 3.052957 2.441374 1.533538 2.427155 11 H 3.080734 2.813167 2.706231 2.180968 2.691763 12 H 3.761429 3.942473 3.377315 2.166359 2.689206 13 H 4.133928 3.599378 2.736980 2.173243 3.376756 14 C 2.648907 1.508406 2.412850 3.615792 3.668857 15 C 3.466495 2.537124 2.834299 4.094874 4.255296 16 C 4.706192 3.815165 4.201673 5.487789 5.605780 17 C 5.233295 4.314179 5.018272 6.318929 6.343481 18 C 4.734925 3.802424 4.794142 6.022727 5.970115 19 C 3.505416 2.512228 3.649081 4.783858 4.723926 20 H 3.565628 2.704284 3.977950 4.928010 4.799112 21 H 5.537360 4.665001 5.742569 6.930472 6.830088 22 H 6.285950 5.401021 6.075108 7.386213 7.405665 23 H 5.495233 4.685819 4.848498 6.090515 6.257970 24 H 3.488270 2.736627 2.525691 3.652395 3.933737 25 H 2.177174 1.100690 2.071743 2.713312 2.879912 26 H 1.098728 2.187737 3.174463 3.044900 2.066733 27 C 1.515823 2.640979 3.347582 3.481053 2.427209 28 C 2.519471 3.450143 4.470237 4.754885 3.683001 29 C 3.810047 4.689887 5.592168 5.903305 4.824021 30 C 4.325356 5.224631 5.825078 6.059778 5.037212 31 C 3.826420 4.734159 5.021227 5.123604 4.204007 32 C 2.546150 3.509101 3.731117 3.744994 2.826470 33 H 2.745012 3.578478 3.383224 3.181524 2.487846 34 H 4.696643 5.542504 5.607900 5.641952 4.840402 35 H 5.412243 6.276623 6.852571 7.104228 6.094380 36 H 4.671072 5.472728 6.498130 6.865604 5.778623 37 H 2.709537 3.473548 4.714225 5.044864 4.024179 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 H 1.093970 1.778770 0.000000 9 H 1.093066 1.778083 1.781295 0.000000 10 C 2.538598 2.776346 2.800399 3.481129 0.000000 11 H 3.489977 3.779369 3.799996 4.314640 1.094340 12 H 2.795874 3.136169 2.612632 3.796254 1.094348 13 H 2.788143 2.577356 3.157017 3.778033 1.094797 14 C 4.644533 5.024218 5.556040 4.492798 4.484629 15 C 4.712115 5.010253 5.699351 4.282558 5.226847 16 C 6.045806 6.282796 7.042297 5.535029 6.586328 17 C 7.101436 7.359253 8.079817 6.701126 7.241516 18 C 7.059957 7.371245 7.983463 6.840165 6.728944 19 C 5.953883 6.316218 6.825318 5.869956 5.400254 20 H 6.264699 6.652061 7.046836 6.340210 5.272836 21 H 8.048155 8.359002 8.948076 7.877388 7.510375 22 H 8.113454 8.341087 9.101299 7.661558 8.317876 23 H 6.412856 6.590300 7.410057 5.770540 7.284921 24 H 3.952265 4.228221 4.949161 3.386507 4.945328 25 H 4.158321 4.537420 4.865229 4.501606 2.896033 26 H 4.370381 5.186387 4.711422 4.559034 3.504010 27 C 4.277664 5.192637 4.727160 3.932280 4.639610 28 C 5.661477 6.549131 6.108308 5.314652 5.764475 29 C 6.603644 7.506639 7.023168 6.077300 7.035140 30 C 6.442501 7.349626 6.815129 5.735573 7.364258 31 C 5.269468 6.175866 5.609414 4.485399 6.524374 32 C 4.029191 4.969867 4.414481 3.384348 5.129915 33 H 3.129815 4.078922 3.468632 2.404185 4.632591 34 H 5.499426 6.359352 5.771090 4.594642 7.095882 35 H 7.396737 8.289200 7.745604 6.623406 8.433030 36 H 7.646226 8.536864 8.070193 7.146526 7.916368 37 H 6.164381 7.003052 6.622131 5.974366 5.817822 11 12 13 14 15 11 H 0.000000 12 H 1.770296 0.000000 13 H 1.776527 1.780779 0.000000 14 C 4.233579 5.422009 4.868518 0.000000 15 C 5.223241 6.146224 5.498126 1.399348 0.000000 16 C 6.523470 7.527154 6.805078 2.423088 1.394407 17 C 6.976695 8.209727 7.488732 2.806103 2.421278 18 C 6.273543 7.686956 7.042215 2.428729 2.791550 19 C 4.902301 6.337023 5.782176 1.399545 2.412363 20 H 4.581235 6.158286 5.706069 2.155840 3.399108 21 H 6.941946 8.456755 7.826472 3.410518 3.878460 22 H 8.050789 9.292238 8.534854 3.892963 3.406109 23 H 7.344185 8.199848 7.446905 3.404929 2.150505 24 H 5.167376 5.797168 5.176628 2.147922 1.084485 25 H 2.297160 3.811134 3.394497 2.127875 3.377443 26 H 3.040809 3.901370 4.468419 3.221460 4.277367 27 C 4.585771 5.071740 5.497283 3.011838 3.404676 28 C 5.509049 6.212728 6.636745 3.420563 3.897987 29 C 6.859126 7.448069 7.891334 4.413488 4.550936 30 C 7.390713 7.722185 8.178874 4.976645 4.768410 31 C 6.733886 6.838527 7.289938 4.712207 4.382813 32 C 5.352861 5.469433 5.909536 3.795520 3.697462 33 H 5.064666 4.906369 5.337037 4.094488 3.914188 34 H 7.439422 7.352893 7.799885 5.527041 5.003587 35 H 8.476550 8.773748 9.236485 5.922830 5.593745 36 H 7.638583 8.340427 8.779517 5.065921 5.262318 37 H 5.362027 6.297407 6.691888 3.446375 4.233326 16 17 18 19 20 16 C 0.000000 17 C 1.396458 0.000000 18 C 2.413673 1.395552 0.000000 19 C 2.782719 2.416162 1.395246 0.000000 20 H 3.871065 3.400903 2.153482 1.088464 0.000000 21 H 3.401379 2.157706 1.086942 2.153487 2.475846 22 H 2.158250 1.086862 2.157006 3.402313 4.299372 23 H 1.086977 2.156413 3.399935 3.869664 4.957968 24 H 2.157964 3.406437 3.875974 3.392636 4.291035 25 H 4.522813 4.769544 3.984709 2.606161 2.378119 26 H 5.418203 5.711577 4.974231 3.699974 3.442910 27 C 4.412750 4.989404 4.733113 3.813982 4.116237 28 C 4.568004 4.803730 4.427542 3.738360 3.953122 29 C 4.922151 5.147841 5.028514 4.672950 5.028500 30 C 5.128941 5.646237 5.825054 5.516618 6.037090 31 C 5.000591 5.814298 6.068911 5.575427 6.151383 32 C 4.648821 5.507862 5.577140 4.815826 5.305579 33 H 5.004968 6.024709 6.146608 5.297651 5.793630 34 H 5.560235 6.504426 6.917597 6.482729 7.124520 35 H 5.761353 6.231345 6.529852 6.389324 6.945237 36 H 5.432046 5.409103 5.219381 5.050654 5.324269 37 H 4.853526 4.815485 4.142895 3.401519 3.349388 21 22 23 24 25 21 H 0.000000 22 H 2.488501 0.000000 23 H 4.301740 2.486781 0.000000 24 H 4.962849 4.305181 2.482757 0.000000 25 H 4.667106 5.834279 5.474294 3.717070 0.000000 26 H 5.606985 6.743750 6.299290 4.469777 2.274442 27 C 5.552825 5.938053 5.061402 3.409624 3.450126 28 C 5.055336 5.632522 5.272935 4.211423 4.061284 29 C 5.597457 5.784905 5.424832 4.819294 5.387606 30 C 6.524377 6.235099 5.381389 4.764235 6.094991 31 C 6.925098 6.521903 5.183895 4.080550 5.711198 32 C 6.490643 6.382846 5.021336 3.339048 4.480380 33 H 7.123964 6.934838 5.298410 3.290908 4.564242 34 H 7.810986 7.148076 5.551281 4.524670 6.565933 35 H 7.166397 6.672700 5.873257 5.587388 7.152202 36 H 5.598375 5.907669 5.945967 5.672269 6.056294 37 H 4.592908 5.640618 5.699623 4.738876 3.803033 26 27 28 29 30 26 H 0.000000 27 C 2.133781 0.000000 28 C 2.640511 1.400396 0.000000 29 C 4.009853 2.429901 1.394373 0.000000 30 C 4.780115 2.809844 2.416922 1.396057 0.000000 31 C 4.516806 2.425991 2.782167 2.412232 1.395710 32 C 3.362346 1.398596 2.409322 2.788343 2.420916 33 H 3.685459 2.146645 3.389986 3.872446 3.404731 34 H 5.460226 3.407426 3.869308 3.399176 2.155987 35 H 5.844948 3.896755 3.403035 2.158019 1.086911 36 H 4.700002 3.411127 2.152157 1.086955 2.157804 37 H 2.438246 2.156308 1.087931 2.151073 3.400266 31 32 33 34 35 31 C 0.000000 32 C 1.395485 0.000000 33 H 2.156987 1.084416 0.000000 34 H 1.087195 2.152150 2.481823 0.000000 35 H 2.158155 3.406464 4.303993 2.487105 0.000000 36 H 3.399972 3.875258 4.959276 4.301151 2.489269 37 H 3.870057 3.396451 4.289304 4.957173 4.298347 36 37 36 H 0.000000 37 H 2.472018 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 0.933957 0.448273 -1.041086 2 6 0 0.766167 -1.056830 -0.581528 3 8 0 1.714355 -1.169692 0.472394 4 6 0 2.804704 -0.318459 0.148580 5 8 0 2.224733 0.797053 -0.541868 6 6 0 3.438871 0.167004 1.444390 7 1 0 3.882739 -0.673132 1.987333 8 1 0 4.222390 0.899157 1.228013 9 1 0 2.679665 0.633010 2.077822 10 6 0 3.813381 -1.024242 -0.765849 11 1 0 3.334128 -1.372188 -1.686082 12 1 0 4.613707 -0.331330 -1.043246 13 1 0 4.253243 -1.887300 -0.255721 14 6 0 -0.598739 -1.508304 -0.124920 15 6 0 -1.020404 -1.335752 1.198181 16 6 0 -2.295453 -1.743072 1.588964 17 6 0 -3.166216 -2.321524 0.663080 18 6 0 -2.750733 -2.500480 -0.657115 19 6 0 -1.470861 -2.102173 -1.044402 20 1 0 -1.143693 -2.260530 -2.070384 21 1 0 -3.417048 -2.959713 -1.382767 22 1 0 -4.159704 -2.637473 0.970371 23 1 0 -2.610070 -1.608235 2.620639 24 1 0 -0.339163 -0.893132 1.916587 25 1 0 1.073707 -1.689692 -1.427946 26 1 0 0.955684 0.467377 -2.139433 27 6 0 -0.117880 1.431751 -0.567661 28 6 0 -1.277574 1.620271 -1.329684 29 6 0 -2.274220 2.499157 -0.907155 30 6 0 -2.117606 3.213388 0.282096 31 6 0 -0.957446 3.043726 1.039229 32 6 0 0.036056 2.159530 0.616700 33 1 0 0.949301 2.046713 1.190472 34 1 0 -0.821935 3.605498 1.960120 35 1 0 -2.890133 3.903486 0.611250 36 1 0 -3.168644 2.631691 -1.510407 37 1 0 -1.402898 1.073325 -2.261745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4717469 0.3597384 0.2515716 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 1437.1949293347 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= 4.49D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003292 0.000191 0.000602 Ang= -0.38 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) = -809.093073447 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000279253 -0.000313933 0.000185428 2 6 -0.000132168 -0.000061832 -0.000273567 3 8 0.000118434 0.000016176 0.000173722 4 6 -0.000147829 0.000032528 -0.000065856 5 8 0.000020750 0.000048417 0.000036132 6 6 0.000008395 -0.000052031 -0.000021941 7 1 -0.000024398 0.000006654 -0.000043281 8 1 -0.000029820 0.000024205 0.000028335 9 1 0.000013744 -0.000039081 0.000029649 10 6 -0.000009330 -0.000008414 0.000034314 11 1 0.000019940 0.000012859 -0.000033132 12 1 -0.000011506 -0.000019029 0.000027211 13 1 -0.000003723 0.000054843 -0.000039748 14 6 -0.000176297 -0.000132835 0.000012212 15 6 0.000046929 0.000150331 -0.000064338 16 6 0.000200789 0.000005915 -0.000018372 17 6 -0.000186738 -0.000043870 0.000018071 18 6 -0.000092034 0.000195633 0.000058396 19 6 0.000164545 -0.000104800 -0.000031316 20 1 0.000022315 0.000040910 -0.000009845 21 1 0.000053225 -0.000012291 0.000007515 22 1 0.000028376 -0.000022177 -0.000011437 23 1 -0.000032460 -0.000030853 -0.000023666 24 1 -0.000041475 0.000001115 0.000038406 25 1 0.000019785 0.000021311 -0.000039374 26 1 -0.000025180 0.000121057 0.000015110 27 6 -0.000011522 0.000133253 -0.000100976 28 6 -0.000088975 0.000010006 -0.000003608 29 6 -0.000104358 -0.000094560 0.000062994 30 6 0.000192664 0.000079980 -0.000016263 31 6 -0.000078237 0.000209227 -0.000041851 32 6 0.000026669 -0.000197988 0.000084978 33 1 -0.000066050 0.000053224 -0.000042624 34 1 -0.000023191 -0.000041342 0.000000745 35 1 -0.000000434 -0.000051208 -0.000001927 36 1 0.000046689 -0.000005077 0.000003869 37 1 0.000023223 0.000013677 0.000066034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313933 RMS 0.000090106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246135 RMS 0.000048575 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.85D-05 DEPred=-1.28D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.6137D+00 3.2899D-01 Trust test= 1.44D+00 RLast= 1.10D-01 DXMaxT set to 9.60D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00241 0.00272 0.00528 0.00768 Eigenvalues --- 0.01655 0.01875 0.01937 0.02586 0.02813 Eigenvalues --- 0.02824 0.02827 0.02832 0.02835 0.02843 Eigenvalues --- 0.02850 0.02854 0.02856 0.02863 0.02863 Eigenvalues --- 0.02864 0.02866 0.02869 0.02880 0.04350 Eigenvalues --- 0.04713 0.04905 0.05058 0.05468 0.05566 Eigenvalues --- 0.05612 0.05643 0.05699 0.08096 0.08470 Eigenvalues --- 0.09098 0.09372 0.14013 0.15073 0.15534 Eigenvalues --- 0.15888 0.15941 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16068 0.16161 Eigenvalues --- 0.18348 0.19524 0.21059 0.21976 0.22000 Eigenvalues --- 0.22003 0.22018 0.23417 0.23579 0.24773 Eigenvalues --- 0.25153 0.26811 0.28563 0.28905 0.30029 Eigenvalues --- 0.31553 0.31733 0.31851 0.32097 0.32187 Eigenvalues --- 0.32203 0.32233 0.32293 0.32540 0.33181 Eigenvalues --- 0.33201 0.33224 0.33254 0.33279 0.33348 Eigenvalues --- 0.33368 0.33412 0.33513 0.34693 0.38123 Eigenvalues --- 0.38452 0.41680 0.43017 0.50313 0.50383 Eigenvalues --- 0.50466 0.50568 0.54355 0.55724 0.56114 Eigenvalues --- 0.56432 0.56530 0.56687 0.56892 0.56944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.46815457D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90514 0.34348 -0.48009 0.18798 0.04349 Iteration 1 RMS(Cart)= 0.00978704 RMS(Int)= 0.00002665 Iteration 2 RMS(Cart)= 0.00004388 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99072 -0.00025 0.00053 -0.00088 -0.00034 2.99037 R2 2.69706 -0.00009 -0.00052 -0.00017 -0.00069 2.69637 R3 2.07630 -0.00007 -0.00027 0.00014 -0.00013 2.07617 R4 2.86449 0.00010 0.00013 0.00054 0.00068 2.86517 R5 2.68750 0.00005 -0.00027 0.00066 0.00040 2.68789 R6 2.85047 0.00002 -0.00005 0.00008 0.00002 2.85050 R7 2.08000 -0.00004 -0.00025 0.00004 -0.00021 2.07979 R8 2.68468 0.00002 -0.00026 0.00016 -0.00011 2.68457 R9 2.71059 -0.00003 -0.00018 -0.00004 -0.00023 2.71036 R10 2.87646 -0.00004 -0.00049 0.00023 -0.00025 2.87621 R11 2.89797 -0.00005 -0.00015 0.00011 -0.00004 2.89793 R12 2.06805 -0.00005 -0.00037 0.00024 -0.00013 2.06792 R13 2.06730 -0.00005 -0.00038 0.00017 -0.00020 2.06710 R14 2.06559 -0.00004 -0.00029 0.00017 -0.00012 2.06547 R15 2.06800 -0.00003 -0.00013 0.00004 -0.00009 2.06791 R16 2.06802 -0.00002 -0.00026 0.00019 -0.00007 2.06795 R17 2.06887 -0.00005 -0.00028 0.00014 -0.00015 2.06872 R18 2.64438 0.00011 -0.00009 0.00037 0.00027 2.64466 R19 2.64476 -0.00011 -0.00023 -0.00014 -0.00037 2.64439 R20 2.63505 -0.00005 -0.00022 -0.00010 -0.00032 2.63473 R21 2.04938 -0.00005 -0.00024 0.00012 -0.00013 2.04925 R22 2.63892 0.00012 0.00000 0.00035 0.00035 2.63927 R23 2.05409 -0.00005 -0.00037 0.00019 -0.00018 2.05391 R24 2.63721 -0.00008 -0.00016 -0.00013 -0.00029 2.63692 R25 2.05387 -0.00004 -0.00031 0.00018 -0.00013 2.05374 R26 2.63663 0.00015 0.00000 0.00037 0.00037 2.63701 R27 2.05402 -0.00005 -0.00035 0.00017 -0.00018 2.05385 R28 2.05690 -0.00004 -0.00024 0.00011 -0.00013 2.05677 R29 2.64636 0.00000 -0.00002 0.00018 0.00016 2.64652 R30 2.64296 -0.00005 -0.00021 -0.00013 -0.00033 2.64263 R31 2.63498 -0.00005 -0.00027 -0.00003 -0.00030 2.63468 R32 2.05589 -0.00002 -0.00027 0.00017 -0.00010 2.05579 R33 2.63816 0.00012 0.00003 0.00030 0.00032 2.63849 R34 2.05405 -0.00004 -0.00037 0.00022 -0.00015 2.05390 R35 2.63751 -0.00011 -0.00025 -0.00009 -0.00034 2.63717 R36 2.05396 -0.00005 -0.00032 0.00017 -0.00015 2.05381 R37 2.63709 0.00012 0.00006 0.00034 0.00040 2.63749 R38 2.05450 -0.00004 -0.00034 0.00020 -0.00014 2.05436 R39 2.04925 -0.00009 -0.00037 0.00014 -0.00023 2.04902 A1 1.79951 0.00005 0.00020 0.00030 0.00052 1.80003 A2 1.88484 0.00001 -0.00017 -0.00026 -0.00043 1.88441 A3 2.04067 -0.00015 -0.00029 -0.00007 -0.00037 2.04030 A4 1.90448 0.00001 0.00037 0.00054 0.00091 1.90539 A5 1.93881 0.00011 0.00054 0.00010 0.00063 1.93945 A6 1.89089 -0.00002 -0.00057 -0.00053 -0.00109 1.88980 A7 1.79259 0.00006 -0.00005 -0.00002 -0.00004 1.79255 A8 2.05837 -0.00012 -0.00008 0.00030 0.00021 2.05857 A9 1.86909 0.00001 -0.00002 -0.00014 -0.00017 1.86892 A10 1.93394 0.00001 -0.00063 -0.00006 -0.00070 1.93324 A11 1.91554 -0.00003 0.00072 -0.00025 0.00046 1.91601 A12 1.88969 0.00006 0.00014 0.00012 0.00027 1.88996 A13 1.87050 -0.00013 -0.00002 -0.00033 -0.00032 1.87018 A14 1.83938 0.00004 0.00025 -0.00020 0.00006 1.83944 A15 1.89316 -0.00001 -0.00040 0.00040 0.00000 1.89317 A16 1.94439 -0.00001 0.00024 -0.00044 -0.00020 1.94419 A17 1.90731 -0.00001 -0.00005 0.00005 -0.00001 1.90731 A18 1.91436 0.00001 -0.00028 0.00051 0.00023 1.91459 A19 1.96099 -0.00002 0.00023 -0.00030 -0.00007 1.96092 A20 1.92197 -0.00005 -0.00026 -0.00010 -0.00034 1.92163 A21 1.92462 -0.00001 -0.00063 0.00046 -0.00017 1.92446 A22 1.92140 0.00000 0.00048 -0.00030 0.00018 1.92158 A23 1.91763 0.00002 -0.00001 -0.00005 -0.00007 1.91757 A24 1.89803 0.00000 0.00003 -0.00003 0.00000 1.89803 A25 1.89811 -0.00001 0.00003 -0.00006 -0.00002 1.89808 A26 1.90366 0.00000 0.00011 -0.00003 0.00008 1.90374 A27 1.93874 -0.00001 -0.00008 0.00010 0.00002 1.93876 A28 1.91853 0.00005 0.00027 0.00025 0.00052 1.91905 A29 1.92755 -0.00007 0.00014 -0.00066 -0.00053 1.92702 A30 1.88435 -0.00002 0.00000 -0.00019 -0.00018 1.88417 A31 1.89350 0.00004 -0.00016 0.00049 0.00032 1.89382 A32 1.90015 0.00000 -0.00018 0.00003 -0.00015 1.90000 A33 2.11996 -0.00005 -0.00036 -0.00021 -0.00056 2.11939 A34 2.08518 0.00007 0.00038 0.00024 0.00062 2.08579 A35 2.07801 -0.00002 -0.00003 -0.00003 -0.00006 2.07795 A36 2.09960 0.00001 0.00004 0.00002 0.00005 2.09965 A37 2.07989 0.00001 0.00008 0.00023 0.00031 2.08020 A38 2.10363 -0.00002 -0.00012 -0.00025 -0.00037 2.10326 A39 2.10060 0.00000 -0.00001 -0.00002 -0.00003 2.10057 A40 2.08797 0.00001 0.00000 0.00010 0.00010 2.08807 A41 2.09462 -0.00001 0.00001 -0.00008 -0.00007 2.09455 A42 2.08828 -0.00001 -0.00001 0.00004 0.00003 2.08831 A43 2.09779 0.00000 0.00001 -0.00010 -0.00010 2.09769 A44 2.09709 0.00001 0.00000 0.00007 0.00007 2.09715 A45 2.09333 0.00000 -0.00005 -0.00005 -0.00010 2.09324 A46 2.09813 0.00001 0.00003 0.00013 0.00016 2.09829 A47 2.09166 -0.00001 0.00001 -0.00008 -0.00007 2.09159 A48 2.10643 0.00002 0.00004 0.00006 0.00010 2.10654 A49 2.08714 -0.00002 -0.00010 -0.00006 -0.00016 2.08698 A50 2.08959 0.00000 0.00006 0.00001 0.00006 2.08965 A51 2.08521 -0.00013 -0.00015 -0.00016 -0.00031 2.08490 A52 2.12436 0.00010 0.00006 0.00000 0.00006 2.12442 A53 2.07361 0.00003 0.00011 0.00015 0.00026 2.07386 A54 2.10816 -0.00002 -0.00011 -0.00013 -0.00023 2.10792 A55 2.08737 -0.00002 0.00005 -0.00002 0.00002 2.08739 A56 2.08766 0.00004 0.00006 0.00015 0.00021 2.08786 A57 2.09488 0.00001 0.00009 0.00004 0.00014 2.09502 A58 2.09075 0.00000 -0.00009 0.00010 0.00001 2.09076 A59 2.09753 -0.00002 -0.00001 -0.00014 -0.00015 2.09738 A60 2.08653 0.00000 -0.00005 0.00005 0.00000 2.08653 A61 2.09794 -0.00001 -0.00001 -0.00012 -0.00013 2.09781 A62 2.09868 0.00001 0.00006 0.00007 0.00013 2.09881 A63 2.09967 -0.00001 0.00003 -0.00009 -0.00006 2.09961 A64 2.09473 0.00002 0.00006 0.00016 0.00022 2.09495 A65 2.08878 -0.00001 -0.00009 -0.00007 -0.00017 2.08861 A66 2.10337 0.00000 -0.00009 0.00000 -0.00009 2.10328 A67 2.07901 0.00004 -0.00014 -0.00002 -0.00015 2.07885 A68 2.10050 -0.00003 0.00021 0.00004 0.00025 2.10075 D1 0.34947 0.00002 -0.00144 -0.00036 -0.00181 0.34766 D2 2.48091 0.00001 -0.00233 -0.00027 -0.00261 2.47830 D3 -1.66780 0.00002 -0.00222 -0.00002 -0.00224 -1.67004 D4 2.36385 0.00006 -0.00100 0.00028 -0.00072 2.36313 D5 -1.78789 0.00005 -0.00190 0.00037 -0.00152 -1.78941 D6 0.34659 0.00006 -0.00178 0.00062 -0.00115 0.34543 D7 -1.78287 -0.00007 -0.00210 -0.00067 -0.00278 -1.78565 D8 0.34858 -0.00008 -0.00300 -0.00058 -0.00358 0.34500 D9 2.48305 -0.00007 -0.00288 -0.00033 -0.00321 2.47984 D10 -0.00577 0.00003 0.00160 0.00084 0.00244 -0.00333 D11 -2.00602 -0.00001 0.00155 0.00076 0.00230 -2.00372 D12 2.19361 -0.00006 0.00168 0.00100 0.00268 2.19629 D13 -1.53918 0.00012 0.00945 0.00465 0.01411 -1.52507 D14 1.60062 0.00009 0.01062 0.00418 0.01481 1.61543 D15 2.68581 0.00007 0.00897 0.00422 0.01319 2.69900 D16 -0.45757 0.00004 0.01015 0.00375 0.01389 -0.44368 D17 0.59415 0.00001 0.00855 0.00383 0.01239 0.60653 D18 -2.54924 -0.00002 0.00973 0.00336 0.01309 -2.53615 D19 -0.57464 -0.00002 0.00088 -0.00019 0.00069 -0.57395 D20 -2.78823 0.00008 0.00137 -0.00051 0.00086 -2.78737 D21 1.40885 0.00002 0.00113 -0.00046 0.00067 1.40952 D22 -1.49735 0.00003 0.01042 0.00208 0.01249 -1.48486 D23 1.63370 0.00001 0.01024 0.00181 0.01203 1.64573 D24 0.56032 0.00004 0.00980 0.00222 0.01203 0.57234 D25 -2.59182 0.00002 0.00962 0.00195 0.01157 -2.58025 D26 2.66188 0.00005 0.01039 0.00196 0.01234 2.67422 D27 -0.49026 0.00003 0.01021 0.00168 0.01189 -0.47837 D28 0.58819 0.00003 0.00024 0.00067 0.00092 0.58911 D29 2.62913 0.00003 0.00013 0.00081 0.00095 2.63008 D30 -1.48685 0.00000 0.00030 0.00041 0.00072 -1.48613 D31 -0.34455 -0.00007 -0.00123 -0.00108 -0.00230 -0.34685 D32 -2.37586 -0.00008 -0.00088 -0.00146 -0.00233 -2.37819 D33 1.75042 -0.00005 -0.00095 -0.00145 -0.00239 1.74803 D34 1.14000 -0.00001 0.00024 0.00209 0.00233 1.14233 D35 -3.04888 -0.00002 0.00018 0.00215 0.00234 -3.04654 D36 -0.95202 -0.00001 0.00061 0.00190 0.00251 -0.94951 D37 3.13682 0.00002 0.00031 0.00209 0.00240 3.13922 D38 -1.05205 0.00002 0.00025 0.00216 0.00241 -1.04965 D39 1.04481 0.00003 0.00067 0.00190 0.00258 1.04738 D40 -1.01728 0.00001 0.00007 0.00257 0.00264 -1.01464 D41 1.07703 0.00001 0.00001 0.00264 0.00265 1.07968 D42 -3.10929 0.00002 0.00043 0.00238 0.00281 -3.10648 D43 1.00428 0.00003 0.00439 -0.00022 0.00418 1.00846 D44 3.08871 0.00004 0.00452 -0.00023 0.00429 3.09300 D45 -1.09751 0.00003 0.00456 -0.00045 0.00411 -1.09340 D46 -1.02541 -0.00002 0.00411 -0.00003 0.00408 -1.02133 D47 1.05901 -0.00001 0.00424 -0.00004 0.00420 1.06321 D48 -3.12720 -0.00002 0.00428 -0.00026 0.00402 -3.12319 D49 3.13269 0.00000 0.00422 -0.00024 0.00398 3.13667 D50 -1.06607 0.00001 0.00435 -0.00025 0.00410 -1.06197 D51 1.03090 0.00000 0.00439 -0.00048 0.00391 1.03481 D52 3.12382 -0.00001 -0.00077 0.00027 -0.00050 3.12333 D53 -0.03078 -0.00002 -0.00065 -0.00039 -0.00104 -0.03182 D54 -0.00726 0.00001 -0.00060 0.00054 -0.00005 -0.00731 D55 3.12132 0.00000 -0.00048 -0.00012 -0.00060 3.12073 D56 -3.11509 0.00002 0.00097 -0.00039 0.00057 -3.11452 D57 0.03373 0.00001 0.00073 -0.00083 -0.00010 0.03363 D58 0.01621 -0.00001 0.00079 -0.00066 0.00013 0.01634 D59 -3.11816 -0.00001 0.00055 -0.00110 -0.00055 -3.11870 D60 -0.00501 0.00000 0.00005 -0.00005 0.00000 -0.00501 D61 3.13647 0.00000 0.00020 0.00009 0.00029 3.13676 D62 -3.13342 0.00001 -0.00006 0.00062 0.00055 -3.13287 D63 0.00807 0.00001 0.00008 0.00076 0.00084 0.00890 D64 0.00849 0.00000 0.00030 -0.00033 -0.00003 0.00846 D65 -3.14090 0.00000 -0.00014 0.00010 -0.00004 -3.14094 D66 -3.13300 -0.00001 0.00016 -0.00048 -0.00032 -3.13331 D67 0.00080 -0.00001 -0.00028 -0.00004 -0.00032 0.00048 D68 0.00039 0.00000 -0.00011 0.00022 0.00011 0.00050 D69 3.12986 -0.00001 -0.00055 0.00018 -0.00037 3.12949 D70 -3.13341 0.00000 0.00033 -0.00022 0.00012 -3.13329 D71 -0.00394 -0.00001 -0.00011 -0.00025 -0.00036 -0.00430 D72 -0.01284 0.00000 -0.00044 0.00028 -0.00016 -0.01300 D73 3.12151 0.00001 -0.00020 0.00072 0.00052 3.12203 D74 3.14083 0.00001 0.00000 0.00032 0.00031 3.14114 D75 -0.00800 0.00002 0.00024 0.00075 0.00099 -0.00702 D76 3.12035 -0.00001 0.00025 0.00106 0.00131 3.12166 D77 -0.01970 0.00001 0.00053 0.00189 0.00242 -0.01728 D78 -0.01950 0.00002 -0.00089 0.00151 0.00062 -0.01887 D79 3.12363 0.00004 -0.00061 0.00234 0.00173 3.12537 D80 -3.12480 0.00001 -0.00023 -0.00114 -0.00137 -3.12617 D81 0.04346 0.00002 0.00032 -0.00197 -0.00164 0.04182 D82 0.01501 -0.00002 0.00093 -0.00160 -0.00067 0.01434 D83 -3.09992 -0.00001 0.00149 -0.00243 -0.00094 -3.10086 D84 0.01040 0.00000 0.00023 -0.00016 0.00007 0.01047 D85 -3.13960 0.00000 0.00027 -0.00033 -0.00006 -3.13966 D86 -3.13273 -0.00002 -0.00005 -0.00099 -0.00104 -3.13377 D87 0.00046 -0.00003 -0.00002 -0.00115 -0.00117 -0.00071 D88 0.00343 -0.00002 0.00040 -0.00111 -0.00072 0.00271 D89 3.13548 -0.00002 0.00002 -0.00027 -0.00025 3.13523 D90 -3.12973 -0.00001 0.00036 -0.00095 -0.00059 -3.13032 D91 0.00232 -0.00001 -0.00001 -0.00011 -0.00012 0.00220 D92 -0.00785 0.00002 -0.00035 0.00102 0.00067 -0.00719 D93 3.12808 0.00000 -0.00063 0.00100 0.00036 3.12844 D94 -3.13990 0.00001 0.00002 0.00018 0.00020 -3.13970 D95 -0.00397 0.00000 -0.00026 0.00015 -0.00011 -0.00407 D96 -0.00148 0.00000 -0.00032 0.00035 0.00003 -0.00145 D97 3.11311 -0.00001 -0.00089 0.00119 0.00030 3.11341 D98 -3.13744 0.00002 -0.00004 0.00038 0.00034 -3.13710 D99 -0.02284 0.00001 -0.00061 0.00122 0.00060 -0.02224 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.041754 0.001800 NO RMS Displacement 0.009786 0.001200 NO Predicted change in Energy=-5.580324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054214 0.052495 -0.089123 2 6 0 -0.101126 -0.031341 1.483439 3 8 0 1.248297 -0.099537 1.927906 4 6 0 1.980839 -0.805506 0.936376 5 8 0 1.370379 -0.451349 -0.312228 6 6 0 3.418595 -0.306342 0.952312 7 1 0 3.899532 -0.566259 1.900272 8 1 0 3.983963 -0.762545 0.134527 9 1 0 3.435866 0.780303 0.835881 10 6 0 1.887576 -2.321815 1.145625 11 1 0 0.846013 -2.657256 1.135453 12 1 0 2.417661 -2.842925 0.342524 13 1 0 2.333858 -2.602994 2.104885 14 6 0 -0.838394 1.084239 2.181465 15 6 0 -0.187453 2.263335 2.561709 16 6 0 -0.896707 3.288428 3.186244 17 6 0 -2.264508 3.151529 3.433211 18 6 0 -2.919126 1.976912 3.060536 19 6 0 -2.205841 0.947430 2.445185 20 1 0 -2.715920 0.025448 2.172464 21 1 0 -3.980936 1.855952 3.258441 22 1 0 -2.814869 3.952526 3.919657 23 1 0 -0.379434 4.197722 3.481074 24 1 0 0.876226 2.363669 2.376011 25 1 0 -0.615330 -0.978274 1.707459 26 1 0 -0.676017 -0.634161 -0.538924 27 6 0 -0.123080 1.417825 -0.724138 28 6 0 -1.405138 1.845260 -1.091525 29 6 0 -1.602812 3.104819 -1.655677 30 6 0 -0.514471 3.952210 -1.872231 31 6 0 0.768362 3.527748 -1.523412 32 6 0 0.962834 2.268458 -0.953897 33 1 0 1.961831 1.927135 -0.706517 34 1 0 1.622810 4.176294 -1.699866 35 1 0 -0.664845 4.932267 -2.317285 36 1 0 -2.604969 3.420974 -1.933216 37 1 0 -2.256956 1.187542 -0.932491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582438 0.000000 3 O 2.348905 1.422372 0.000000 4 C 2.345143 2.287616 1.420614 0.000000 5 O 1.426858 2.359270 2.270876 1.434259 0.000000 6 C 3.540114 3.570176 2.388461 1.522025 2.411489 7 H 4.373445 4.057728 2.692145 2.160491 3.362288 8 H 4.019606 4.363734 3.337612 2.158081 2.669692 9 H 3.580629 3.686245 2.598479 2.154528 2.664837 10 C 3.243942 3.052102 2.441140 1.533518 2.427236 11 H 3.077220 2.813112 2.707719 2.180927 2.690124 12 H 3.762400 3.943473 3.377429 2.166691 2.691679 13 H 4.130626 3.595656 2.734422 2.172787 3.376434 14 C 2.648927 1.508417 2.412446 3.615170 3.668135 15 C 3.460221 2.536859 2.836590 4.094017 4.249219 16 C 4.701441 3.814886 4.202709 5.486572 5.600439 17 C 5.233290 4.314220 5.017487 6.317854 6.342038 18 C 4.739671 3.802820 4.791858 6.021923 5.972590 19 C 3.511620 2.512524 3.646202 4.783052 4.727501 20 H 3.576192 2.704650 3.973720 4.927266 4.806129 21 H 5.544464 4.665344 5.739263 6.929510 6.834463 22 H 6.285873 5.400996 6.074175 7.384961 7.404003 23 H 5.487920 4.685400 4.850595 6.089226 6.250188 24 H 3.477659 2.736416 2.531129 3.651902 3.923664 25 H 2.176805 1.100579 2.072169 2.713764 2.880942 26 H 1.098660 2.187201 3.173966 3.043805 2.067014 27 C 1.516181 2.640826 3.349090 3.482382 2.427736 28 C 2.519628 3.442749 4.465413 4.754343 3.685812 29 C 3.810054 4.684507 5.589166 5.903552 4.826080 30 C 4.325582 5.224945 5.827954 6.062236 5.037618 31 C 3.826823 4.739649 5.029824 5.128132 4.202690 32 C 2.546354 3.515920 3.740812 3.749496 2.824036 33 H 2.744896 3.589892 3.399517 3.188539 2.482431 34 H 4.696882 5.550637 5.619939 5.647679 4.837802 35 H 5.412387 6.276997 6.855714 7.106897 6.094728 36 H 4.671037 5.464544 6.492297 6.864935 5.781512 37 H 2.709448 3.459768 4.703747 5.042203 4.028430 6 7 8 9 10 6 C 0.000000 7 H 1.094297 0.000000 8 H 1.093862 1.778627 0.000000 9 H 1.093002 1.777961 1.781204 0.000000 10 C 2.538409 2.774786 2.801514 3.480845 0.000000 11 H 3.489773 3.779047 3.799804 4.314382 1.094293 12 H 2.794273 3.131410 2.612383 3.795777 1.094311 13 H 2.789209 2.577109 3.161077 3.777763 1.094720 14 C 4.643974 5.025053 5.554790 4.491355 4.483869 15 C 4.711367 5.014733 5.696303 4.278586 5.228254 16 C 6.044391 6.286195 7.038771 5.530469 6.587199 17 C 7.099958 7.359840 8.077418 6.697992 7.240880 18 C 7.058652 7.369398 7.982405 6.838631 6.726836 19 C 5.952722 6.313776 6.824722 5.869127 5.397489 20 H 6.263477 6.647437 7.047167 6.340405 5.268417 21 H 8.046540 8.355448 8.947345 7.876215 7.507141 22 H 8.111669 8.341494 9.098529 7.657961 8.317187 23 H 6.411417 6.595757 7.405596 5.764747 7.286839 24 H 3.952154 4.236884 4.945249 3.380947 4.948782 25 H 4.158641 4.537722 4.865609 4.501603 2.895738 26 H 4.370023 5.185551 4.710141 4.560524 3.501127 27 C 4.280970 5.196685 4.728543 3.937790 4.639360 28 C 5.663485 6.550252 6.111158 5.318303 5.762926 29 C 6.606978 7.509819 7.026620 6.082722 7.034092 30 C 6.448436 7.357430 6.818497 5.744565 7.364827 31 C 5.277613 6.187628 5.612082 4.497810 6.526391 32 C 4.036582 4.980573 4.415752 3.396144 5.131642 33 H 3.140429 4.094759 3.468537 2.422188 4.635679 34 H 5.509348 6.374658 5.773401 4.609765 7.098756 35 H 7.403228 8.297899 7.749431 6.633031 8.433760 36 H 7.648692 8.538279 8.074120 7.150716 7.914660 37 H 6.164094 7.000194 6.624986 5.975048 5.814748 11 12 13 14 15 11 H 0.000000 12 H 1.770109 0.000000 13 H 1.776633 1.780592 0.000000 14 C 4.234401 5.422750 4.864641 0.000000 15 C 5.226325 6.146974 5.499714 1.399491 0.000000 16 C 6.526406 7.527633 6.805493 2.423103 1.394239 17 C 6.978325 8.210270 7.484915 2.806129 2.421274 18 C 6.273574 7.687633 7.034390 2.428801 2.791577 19 C 4.901324 6.337566 5.773230 1.399349 2.412276 20 H 4.578172 6.158725 5.693289 2.155511 3.398941 21 H 6.940862 8.457190 7.815978 3.410424 3.878391 22 H 8.052519 9.292653 8.530981 3.892921 3.405981 23 H 7.348087 8.200302 7.450208 3.404909 2.150336 24 H 5.172000 5.798251 5.183237 2.148188 1.084419 25 H 2.298194 3.813005 3.390483 2.128004 3.379475 26 H 3.035297 3.902106 4.463786 3.221767 4.271780 27 C 4.582959 5.074162 5.496081 3.010894 3.393497 28 C 5.504522 6.216861 6.632051 3.407759 3.873457 29 C 6.854828 7.452024 7.887860 4.403491 4.527436 30 C 7.387972 7.725050 8.179311 4.976207 4.755951 31 C 6.732746 6.840130 7.293923 4.720012 4.381841 32 C 5.351794 5.470235 5.913282 3.804904 3.699010 33 H 5.065032 4.905277 5.344573 4.110009 3.926035 34 H 7.439076 7.353405 7.806437 5.539229 5.009739 35 H 8.473781 8.776676 9.237314 5.922516 5.581728 36 H 7.633537 8.345192 8.774194 5.050913 5.233438 37 H 5.356051 6.302568 6.683517 3.423407 4.201143 16 17 18 19 20 16 C 0.000000 17 C 1.396644 0.000000 18 C 2.413722 1.395398 0.000000 19 C 2.782674 2.416131 1.395444 0.000000 20 H 3.870960 3.400830 2.153643 1.088398 0.000000 21 H 3.401422 2.157589 1.086848 2.153546 2.475956 22 H 2.158302 1.086795 2.156851 3.402291 4.299351 23 H 1.086882 2.156459 3.399836 3.869526 4.957772 24 H 2.157533 3.406260 3.875933 3.392589 4.290947 25 H 4.524458 4.770040 3.983894 2.604285 2.374061 26 H 5.414082 5.712496 4.980497 3.707655 3.456576 27 C 4.403265 4.987484 4.738587 3.821489 4.129387 28 C 4.543187 4.787285 4.421437 3.735713 3.960239 29 C 4.896580 5.131940 5.024691 4.672798 5.037480 30 C 5.116140 5.643708 5.832355 5.525353 6.051893 31 C 5.001059 5.823054 6.084015 5.590500 6.169751 32 C 4.651774 5.517452 5.591984 4.831085 5.323389 33 H 5.017763 6.041393 6.165785 5.316253 5.812599 34 H 5.568693 6.519959 6.937426 6.501198 7.144861 35 H 5.748461 6.228817 6.537344 6.398025 6.960002 36 H 5.398574 5.383963 5.207837 5.044613 5.329026 37 H 4.819541 4.787134 4.123813 3.386586 3.346917 21 22 23 24 25 21 H 0.000000 22 H 2.488481 0.000000 23 H 4.301659 2.486729 0.000000 24 H 4.962710 4.304823 2.482257 0.000000 25 H 4.665371 5.834773 5.476522 3.720253 0.000000 26 H 5.616328 6.744727 6.292491 4.460189 2.273397 27 C 5.562009 5.935931 5.047509 3.391778 3.449097 28 C 5.055399 5.616036 5.243549 4.182962 4.053450 29 C 5.600331 5.768192 5.392336 4.790557 5.381213 30 C 6.537162 6.231999 5.360633 4.743950 6.093770 31 C 6.943836 6.530466 5.177951 4.070898 5.714662 32 C 6.508058 6.392078 5.019234 3.332394 4.484940 33 H 7.144399 6.951299 5.307825 3.297131 4.572794 34 H 7.833950 7.163945 5.554419 4.522805 6.571811 35 H 7.179756 6.669479 5.851665 5.567730 7.150910 36 H 5.594273 5.880709 5.905157 5.639686 6.047029 37 H 4.580698 5.612463 5.662669 4.705984 3.788803 26 27 28 29 30 26 H 0.000000 27 C 2.133235 0.000000 28 C 2.642823 1.400481 0.000000 29 C 4.010743 2.429675 1.394213 0.000000 30 C 4.778975 2.809699 2.417028 1.396228 0.000000 31 C 4.514082 2.425960 2.782336 2.412225 1.395530 32 C 3.359053 1.398419 2.409425 2.788285 2.420906 33 H 3.680566 2.146290 3.389899 3.872276 3.404686 34 H 5.456451 3.407246 3.869401 3.399212 2.155897 35 H 5.843613 3.896528 3.402959 2.158025 1.086829 36 H 4.702024 3.410902 2.151956 1.086877 2.157804 37 H 2.443945 2.156355 1.087878 2.151012 3.400405 31 32 33 34 35 31 C 0.000000 32 C 1.395699 0.000000 33 H 2.157231 1.084294 0.000000 34 H 1.087119 2.152178 2.482014 0.000000 35 H 2.158007 3.406471 4.304047 2.487181 0.000000 36 H 3.399810 3.875124 4.959034 4.301056 2.489096 37 H 3.870181 3.396452 4.289082 4.957225 4.298306 36 37 36 H 0.000000 37 H 2.471999 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 0.935406 0.447844 -1.040058 2 6 0 0.767164 -1.056977 -0.580364 3 8 0 1.715369 -1.169932 0.473815 4 6 0 2.805293 -0.318242 0.150039 5 8 0 2.224782 0.797692 -0.539018 6 6 0 3.440178 0.166160 1.445739 7 1 0 3.886556 -0.674072 1.986333 8 1 0 4.221751 0.900368 1.229831 9 1 0 2.680817 0.629140 2.081092 10 6 0 3.813466 -1.023380 -0.765408 11 1 0 3.334635 -1.367075 -1.687401 12 1 0 4.616110 -0.331945 -1.039626 13 1 0 4.250270 -1.888989 -0.257141 14 6 0 -0.597569 -1.508016 -0.122772 15 6 0 -1.023198 -1.321639 1.197334 16 6 0 -2.297925 -1.728086 1.589473 17 6 0 -3.164771 -2.319602 0.667897 18 6 0 -2.745483 -2.512325 -0.648990 19 6 0 -1.465523 -2.114773 -1.037474 20 1 0 -1.135348 -2.283314 -2.060796 21 1 0 -3.408336 -2.981944 -1.371016 22 1 0 -4.158051 -2.634865 0.976323 23 1 0 -2.615715 -1.582233 2.618574 24 1 0 -0.345181 -0.869456 1.912726 25 1 0 1.074184 -1.689823 -1.426838 26 1 0 0.957945 0.466238 -2.138333 27 6 0 -0.118752 1.430793 -0.569560 28 6 0 -1.284239 1.605350 -1.326206 29 6 0 -2.281997 2.484289 -0.906951 30 6 0 -2.120970 3.212686 0.273287 31 6 0 -0.955652 3.056291 1.025005 32 6 0 0.039285 2.171773 0.605833 33 1 0 0.956373 2.068723 1.175065 34 1 0 -0.816719 3.628626 1.938765 35 1 0 -2.894476 3.902971 0.599464 36 1 0 -3.180878 2.606080 -1.505684 37 1 0 -1.413427 1.046623 -2.250660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4721385 0.3598719 0.2514456 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 1437.3282633740 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= 4.48D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001739 -0.000038 -0.000339 Ang= 0.20 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) = -809.093079206 A.U. after 10 cycles NFock= 10 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 0.000028977 -0.000028412 0.000132175 2 6 -0.000115477 0.000028379 -0.000159902 3 8 0.000045344 -0.000018140 0.000110686 4 6 -0.000078605 -0.000021358 -0.000028343 5 8 0.000019117 0.000052863 -0.000047221 6 6 0.000007583 -0.000008138 0.000009203 7 1 0.000009704 0.000008177 -0.000006009 8 1 -0.000005857 -0.000021128 -0.000022157 9 1 -0.000004538 0.000016129 0.000005165 10 6 -0.000004886 -0.000003715 0.000016980 11 1 -0.000008304 -0.000001658 0.000002953 12 1 -0.000000460 -0.000006014 -0.000016310 13 1 -0.000000080 0.000017847 0.000000719 14 6 -0.000058067 -0.000095924 0.000006069 15 6 0.000029808 0.000104593 0.000020049 16 6 0.000066894 -0.000018615 -0.000020672 17 6 -0.000080764 -0.000033810 0.000001067 18 6 -0.000007137 0.000088304 0.000039558 19 6 0.000068662 -0.000040732 -0.000037031 20 1 -0.000008281 -0.000000437 -0.000000442 21 1 -0.000009931 -0.000006358 0.000005406 22 1 0.000002511 0.000014353 0.000006369 23 1 0.000000406 0.000015534 0.000002232 24 1 0.000004737 -0.000012389 -0.000004624 25 1 0.000031003 -0.000019679 0.000047666 26 1 0.000006577 -0.000014204 -0.000021734 27 6 0.000095891 0.000006722 -0.000056626 28 6 -0.000035506 0.000008094 -0.000008078 29 6 -0.000041655 -0.000041690 0.000024318 30 6 0.000085372 0.000025245 0.000020251 31 6 -0.000034469 0.000070245 -0.000009774 32 6 -0.000028209 -0.000081746 0.000026069 33 1 0.000017348 0.000005960 -0.000019835 34 1 0.000009115 0.000002924 -0.000005435 35 1 -0.000004215 0.000001701 -0.000022719 36 1 -0.000005580 0.000012993 -0.000003514 37 1 0.000002974 -0.000005916 0.000013490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159902 RMS 0.000041550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089459 RMS 0.000018609 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 4 5 6 7 8 DE= -5.76D-06 DEPred=-5.58D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 1.6137D+00 1.4439D-01 Trust test= 1.03D+00 RLast= 4.81D-02 DXMaxT set to 9.60D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00239 0.00268 0.00531 0.00770 Eigenvalues --- 0.01653 0.01880 0.01940 0.02596 0.02814 Eigenvalues --- 0.02825 0.02827 0.02832 0.02835 0.02843 Eigenvalues --- 0.02850 0.02854 0.02856 0.02863 0.02863 Eigenvalues --- 0.02864 0.02867 0.02870 0.02883 0.04351 Eigenvalues --- 0.04716 0.04910 0.05189 0.05469 0.05568 Eigenvalues --- 0.05613 0.05645 0.05856 0.08117 0.08478 Eigenvalues --- 0.09078 0.09369 0.13940 0.15099 0.15533 Eigenvalues --- 0.15876 0.15969 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16023 0.16135 0.16196 Eigenvalues --- 0.18423 0.19557 0.21241 0.21983 0.22000 Eigenvalues --- 0.22004 0.22022 0.23405 0.23572 0.24816 Eigenvalues --- 0.25211 0.26643 0.28587 0.28942 0.30029 Eigenvalues --- 0.31585 0.31743 0.31868 0.32108 0.32192 Eigenvalues --- 0.32202 0.32231 0.32304 0.32563 0.33182 Eigenvalues --- 0.33201 0.33225 0.33256 0.33279 0.33351 Eigenvalues --- 0.33370 0.33422 0.33512 0.34879 0.38236 Eigenvalues --- 0.38350 0.41711 0.43041 0.50329 0.50384 Eigenvalues --- 0.50472 0.50604 0.54233 0.55682 0.56124 Eigenvalues --- 0.56422 0.56485 0.56688 0.56875 0.56937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.85698464D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14979 -0.18778 0.07991 -0.07416 0.03225 Iteration 1 RMS(Cart)= 0.00468414 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99037 -0.00004 0.00026 -0.00022 0.00004 2.99041 R2 2.69637 -0.00005 -0.00023 -0.00010 -0.00034 2.69603 R3 2.07617 0.00001 -0.00003 0.00008 0.00006 2.07623 R4 2.86517 0.00001 0.00007 0.00009 0.00016 2.86533 R5 2.68789 0.00005 -0.00004 0.00027 0.00023 2.68813 R6 2.85050 0.00001 0.00002 -0.00008 -0.00006 2.85043 R7 2.07979 0.00001 -0.00004 0.00002 -0.00002 2.07978 R8 2.68457 0.00003 -0.00007 0.00008 0.00001 2.68458 R9 2.71036 -0.00001 -0.00004 -0.00002 -0.00006 2.71030 R10 2.87621 0.00001 -0.00005 0.00001 -0.00004 2.87617 R11 2.89793 -0.00001 -0.00009 0.00009 0.00000 2.89793 R12 2.06792 0.00000 -0.00005 0.00002 -0.00003 2.06789 R13 2.06710 0.00002 -0.00004 0.00007 0.00002 2.06712 R14 2.06547 0.00002 -0.00004 0.00008 0.00004 2.06552 R15 2.06791 0.00001 0.00000 -0.00001 -0.00001 2.06791 R16 2.06795 0.00002 -0.00003 0.00005 0.00002 2.06797 R17 2.06872 0.00000 -0.00004 0.00001 -0.00003 2.06869 R18 2.64466 0.00009 0.00004 0.00017 0.00022 2.64487 R19 2.64439 -0.00002 -0.00009 -0.00004 -0.00013 2.64426 R20 2.63473 -0.00001 -0.00009 -0.00003 -0.00011 2.63461 R21 2.04925 0.00000 -0.00004 0.00004 0.00000 2.04926 R22 2.63927 0.00007 0.00004 0.00015 0.00019 2.63946 R23 2.05391 0.00001 -0.00005 0.00005 0.00000 2.05391 R24 2.63692 -0.00003 -0.00008 -0.00005 -0.00012 2.63680 R25 2.05374 0.00001 -0.00004 0.00004 0.00001 2.05375 R26 2.63701 0.00008 0.00005 0.00015 0.00020 2.63721 R27 2.05385 0.00001 -0.00005 0.00005 0.00000 2.05385 R28 2.05677 0.00001 -0.00004 0.00004 0.00000 2.05677 R29 2.64652 0.00003 0.00003 0.00010 0.00012 2.64665 R30 2.64263 -0.00001 -0.00008 -0.00005 -0.00013 2.64250 R31 2.63468 0.00000 -0.00010 0.00000 -0.00010 2.63458 R32 2.05579 0.00000 -0.00004 0.00001 -0.00003 2.05576 R33 2.63849 0.00006 0.00005 0.00013 0.00018 2.63867 R34 2.05390 0.00001 -0.00005 0.00005 0.00000 2.05390 R35 2.63717 -0.00003 -0.00010 -0.00003 -0.00014 2.63703 R36 2.05381 0.00001 -0.00004 0.00005 0.00001 2.05382 R37 2.63749 0.00006 0.00006 0.00014 0.00020 2.63769 R38 2.05436 0.00001 -0.00004 0.00004 0.00000 2.05436 R39 2.04902 0.00001 -0.00007 0.00007 0.00001 2.04902 A1 1.80003 0.00004 0.00015 0.00006 0.00021 1.80023 A2 1.88441 -0.00001 -0.00021 0.00023 0.00001 1.88442 A3 2.04030 0.00000 -0.00005 0.00017 0.00011 2.04041 A4 1.90539 -0.00001 0.00013 -0.00009 0.00004 1.90543 A5 1.93945 -0.00003 0.00014 -0.00051 -0.00037 1.93908 A6 1.88980 0.00001 -0.00014 0.00014 0.00000 1.88980 A7 1.79255 0.00000 -0.00001 -0.00002 -0.00003 1.79252 A8 2.05857 0.00001 0.00004 0.00027 0.00030 2.05887 A9 1.86892 0.00003 0.00001 0.00033 0.00034 1.86925 A10 1.93324 0.00000 -0.00018 -0.00022 -0.00040 1.93284 A11 1.91601 -0.00002 0.00006 -0.00032 -0.00026 1.91575 A12 1.88996 -0.00001 0.00009 -0.00007 0.00002 1.88998 A13 1.87018 -0.00004 0.00006 -0.00020 -0.00014 1.87004 A14 1.83944 0.00002 0.00011 0.00002 0.00013 1.83957 A15 1.89317 0.00001 -0.00006 0.00007 0.00001 1.89318 A16 1.94419 -0.00002 -0.00003 0.00002 -0.00001 1.94417 A17 1.90731 -0.00004 -0.00004 -0.00038 -0.00041 1.90689 A18 1.91459 0.00001 -0.00011 0.00031 0.00020 1.91478 A19 1.96092 0.00001 0.00012 -0.00004 0.00009 1.96100 A20 1.92163 -0.00002 -0.00010 0.00000 -0.00011 1.92152 A21 1.92446 0.00003 -0.00012 0.00028 0.00016 1.92462 A22 1.92158 -0.00003 0.00015 -0.00031 -0.00016 1.92142 A23 1.91757 -0.00001 -0.00009 -0.00006 -0.00015 1.91741 A24 1.89803 0.00000 -0.00001 0.00005 0.00004 1.89807 A25 1.89808 -0.00001 0.00000 0.00000 0.00000 1.89808 A26 1.90374 0.00001 0.00006 0.00005 0.00010 1.90384 A27 1.93876 0.00000 -0.00007 0.00010 0.00002 1.93878 A28 1.91905 0.00000 0.00007 0.00002 0.00009 1.91914 A29 1.92702 -0.00003 0.00000 -0.00018 -0.00018 1.92684 A30 1.88417 0.00000 0.00004 -0.00005 -0.00001 1.88416 A31 1.89382 0.00001 -0.00003 0.00006 0.00003 1.89385 A32 1.90000 0.00001 -0.00001 0.00006 0.00005 1.90005 A33 2.11939 0.00000 -0.00015 -0.00006 -0.00021 2.11918 A34 2.08579 0.00001 0.00018 0.00004 0.00022 2.08602 A35 2.07795 -0.00001 -0.00003 0.00002 -0.00001 2.07793 A36 2.09965 0.00000 0.00002 -0.00003 -0.00001 2.09964 A37 2.08020 -0.00001 0.00002 -0.00004 -0.00002 2.08018 A38 2.10326 0.00001 -0.00004 0.00007 0.00002 2.10328 A39 2.10057 0.00000 0.00000 0.00001 0.00000 2.10058 A40 2.08807 0.00001 0.00002 0.00004 0.00007 2.08813 A41 2.09455 -0.00001 -0.00002 -0.00005 -0.00007 2.09448 A42 2.08831 0.00000 0.00000 0.00001 0.00001 2.08832 A43 2.09769 -0.00001 -0.00001 -0.00006 -0.00007 2.09762 A44 2.09715 0.00001 0.00001 0.00005 0.00006 2.09721 A45 2.09324 0.00001 -0.00002 0.00001 -0.00002 2.09322 A46 2.09829 0.00000 0.00002 0.00006 0.00007 2.09836 A47 2.09159 -0.00001 0.00001 -0.00006 -0.00006 2.09153 A48 2.10654 0.00001 0.00004 -0.00001 0.00002 2.10656 A49 2.08698 0.00000 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2.07882 A68 2.10075 -0.00002 0.00011 -0.00004 0.00006 2.10082 D1 0.34766 0.00000 -0.00084 0.00029 -0.00055 0.34711 D2 2.47830 0.00000 -0.00105 0.00015 -0.00090 2.47740 D3 -1.67004 0.00002 -0.00090 0.00052 -0.00038 -1.67042 D4 2.36313 0.00001 -0.00070 0.00031 -0.00040 2.36273 D5 -1.78941 0.00000 -0.00092 0.00017 -0.00075 -1.79016 D6 0.34543 0.00002 -0.00077 0.00054 -0.00023 0.34520 D7 -1.78565 0.00002 -0.00110 0.00079 -0.00030 -1.78595 D8 0.34500 0.00001 -0.00131 0.00065 -0.00066 0.34434 D9 2.47984 0.00003 -0.00116 0.00102 -0.00014 2.47970 D10 -0.00333 0.00001 0.00084 -0.00020 0.00064 -0.00269 D11 -2.00372 0.00000 0.00095 -0.00045 0.00051 -2.00321 D12 2.19629 0.00002 0.00095 -0.00025 0.00070 2.19699 D13 -1.52507 0.00003 0.00538 0.00110 0.00648 -1.51860 D14 1.61543 0.00002 0.00548 0.00103 0.00651 1.62194 D15 2.69900 0.00000 0.00511 0.00130 0.00641 2.70541 D16 -0.44368 -0.00001 0.00520 0.00124 0.00644 -0.43724 D17 0.60653 0.00003 0.00495 0.00163 0.00658 0.61311 D18 -2.53615 0.00002 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0.00021 -0.94930 D37 3.13922 0.00001 -0.00003 0.00018 0.00015 3.13937 D38 -1.04965 0.00001 -0.00001 0.00022 0.00021 -1.04943 D39 1.04738 0.00000 0.00010 0.00004 0.00014 1.04753 D40 -1.01464 0.00000 -0.00011 0.00028 0.00017 -1.01447 D41 1.07968 0.00001 -0.00009 0.00032 0.00023 1.07991 D42 -3.10648 0.00000 0.00002 0.00015 0.00016 -3.10632 D43 1.00846 0.00000 0.00030 -0.00021 0.00009 1.00854 D44 3.09300 0.00001 0.00035 -0.00020 0.00015 3.09315 D45 -1.09340 0.00001 0.00038 -0.00023 0.00016 -1.09325 D46 -1.02133 -0.00002 0.00025 -0.00043 -0.00018 -1.02151 D47 1.06321 -0.00002 0.00030 -0.00042 -0.00012 1.06309 D48 -3.12319 -0.00002 0.00034 -0.00045 -0.00011 -3.12330 D49 3.13667 0.00001 0.00029 -0.00014 0.00015 3.13682 D50 -1.06197 0.00001 0.00035 -0.00013 0.00021 -1.06176 D51 1.03481 0.00001 0.00038 -0.00016 0.00022 1.03503 D52 3.12333 0.00000 -0.00030 0.00017 -0.00013 3.12320 D53 -0.03182 0.00000 -0.00031 0.00012 -0.00019 -0.03201 D54 -0.00731 0.00000 -0.00009 0.00005 -0.00005 -0.00736 D55 3.12073 0.00000 -0.00010 0.00000 -0.00011 3.12062 D56 -3.11452 0.00000 0.00032 -0.00029 0.00003 -3.11449 D57 0.03363 0.00000 0.00023 -0.00021 0.00003 0.03365 D58 0.01634 0.00000 0.00011 -0.00017 -0.00006 0.01628 D59 -3.11870 0.00000 0.00003 -0.00009 -0.00006 -3.11877 D60 -0.00501 0.00000 0.00002 0.00007 0.00010 -0.00492 D61 3.13676 0.00000 0.00006 0.00009 0.00015 3.13691 D62 -3.13287 0.00000 0.00003 0.00013 0.00016 -3.13271 D63 0.00890 0.00000 0.00007 0.00014 0.00021 0.00911 D64 0.00846 0.00000 0.00003 -0.00008 -0.00005 0.00841 D65 -3.14094 0.00000 -0.00002 -0.00005 -0.00006 -3.14100 D66 -3.13331 0.00000 -0.00001 -0.00009 -0.00010 -3.13341 D67 0.00048 0.00000 -0.00005 -0.00006 -0.00012 0.00036 D68 0.00050 0.00000 -0.00001 -0.00004 -0.00006 0.00044 D69 3.12949 0.00000 -0.00011 -0.00004 -0.00015 3.12934 D70 -3.13329 0.00000 0.00003 -0.00007 -0.00004 -3.13333 D71 -0.00430 0.00000 -0.00006 -0.00007 -0.00013 -0.00443 D72 -0.01300 0.00000 -0.00006 0.00017 0.00011 -0.01290 D73 3.12203 0.00000 0.00002 0.00009 0.00011 3.12214 D74 3.14114 0.00000 0.00004 0.00016 0.00020 3.14134 D75 -0.00702 0.00000 0.00012 0.00009 0.00020 -0.00681 D76 3.12166 -0.00001 -0.00001 -0.00001 -0.00003 3.12163 D77 -0.01728 0.00000 0.00020 0.00022 0.00042 -0.01687 D78 -0.01887 0.00000 -0.00011 0.00005 -0.00006 -0.01893 D79 3.12537 0.00001 0.00011 0.00028 0.00039 3.12575 D80 -3.12617 0.00001 0.00001 0.00001 0.00002 -3.12616 D81 0.04182 0.00002 0.00020 -0.00016 0.00005 0.04187 D82 0.01434 0.00000 0.00010 -0.00005 0.00005 0.01439 D83 -3.10086 0.00001 0.00030 -0.00022 0.00008 -3.10078 D84 0.01047 0.00000 0.00005 0.00004 0.00009 0.01056 D85 -3.13966 0.00000 0.00008 -0.00001 0.00007 -3.13959 D86 -3.13377 -0.00001 -0.00016 -0.00019 -0.00035 -3.13412 D87 -0.00071 -0.00001 -0.00014 -0.00024 -0.00038 -0.00109 D88 0.00271 0.00000 0.00001 -0.00013 -0.00012 0.00259 D89 3.13523 -0.00001 -0.00001 -0.00030 -0.00031 3.13491 D90 -3.13032 0.00000 -0.00002 -0.00008 -0.00010 -3.13042 D91 0.00220 -0.00001 -0.00004 -0.00025 -0.00029 0.00191 D92 -0.00719 0.00000 -0.00001 0.00012 0.00011 -0.00707 D93 3.12844 0.00000 -0.00011 0.00001 -0.00011 3.12834 D94 -3.13970 0.00001 0.00001 0.00030 0.00031 -3.13939 D95 -0.00407 0.00000 -0.00009 0.00018 0.00009 -0.00398 D96 -0.00145 0.00000 -0.00004 -0.00003 -0.00008 -0.00153 D97 3.11341 -0.00001 -0.00025 0.00014 -0.00011 3.11330 D98 -3.13710 0.00000 0.00006 0.00008 0.00014 -3.13696 D99 -0.02224 0.00000 -0.00014 0.00025 0.00011 -0.02213 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.019023 0.001800 NO RMS Displacement 0.004684 0.001200 NO Predicted change in Energy=-7.181145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055358 0.052929 -0.089946 2 6 0 -0.102203 -0.031914 1.482362 3 8 0 1.246722 -0.100393 1.928689 4 6 0 1.980569 -0.805340 0.937390 5 8 0 1.371921 -0.449957 -0.311714 6 6 0 3.418160 -0.305841 0.955367 7 1 0 3.898304 -0.566549 1.903493 8 1 0 3.984356 -0.761090 0.137607 9 1 0 3.435113 0.780953 0.840074 10 6 0 1.887320 -2.321853 1.145182 11 1 0 0.845845 -2.657499 1.133394 12 1 0 2.418559 -2.842244 0.342362 13 1 0 2.332409 -2.603592 2.104815 14 6 0 -0.839973 1.083221 2.180495 15 6 0 -0.190341 2.264515 2.556557 16 6 0 -0.899887 3.289294 3.181140 17 6 0 -2.266741 3.149960 3.432506 18 6 0 -2.919949 1.973285 3.064121 19 6 0 -2.206275 0.944071 2.448535 20 1 0 -2.715239 0.020519 2.179060 21 1 0 -3.980869 1.850338 3.265551 22 1 0 -2.817282 3.950775 3.919057 23 1 0 -0.383757 4.200330 3.472578 24 1 0 0.872591 2.366670 2.367588 25 1 0 -0.616547 -0.978989 1.705423 26 1 0 -0.673969 -0.633765 -0.541229 27 6 0 -0.121430 1.418599 -0.724574 28 6 0 -1.404172 1.848918 -1.086412 29 6 0 -1.601320 3.108765 -1.649976 30 6 0 -0.511869 3.953556 -1.871650 31 6 0 0.771423 3.526213 -1.528370 32 6 0 0.965446 2.266513 -0.959354 33 1 0 1.964697 1.922803 -0.716332 34 1 0 1.626652 4.172604 -1.708901 35 1 0 -0.661953 4.933729 -2.316556 36 1 0 -2.603920 3.427318 -1.923150 37 1 0 -2.256823 1.193366 -0.923057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582459 0.000000 3 O 2.348987 1.422496 0.000000 4 C 2.344884 2.287602 1.420618 0.000000 5 O 1.426680 2.359346 2.270963 1.434228 0.000000 6 C 3.539750 3.570115 2.388453 1.522002 2.411090 7 H 4.373304 4.057985 2.692364 2.160575 3.362045 8 H 4.018885 4.363489 3.337535 2.157956 2.668990 9 H 3.580182 3.685905 2.598252 2.154413 2.664304 10 C 3.243642 3.052165 2.441134 1.533520 2.427380 11 H 3.076988 2.813231 2.707765 2.180943 2.690416 12 H 3.762133 3.943577 3.377482 2.166766 2.691896 13 H 4.130259 3.595596 2.734181 2.172645 3.376432 14 C 2.649155 1.508383 2.412186 3.614890 3.667999 15 C 3.457666 2.536779 2.837632 4.093722 4.246881 16 C 4.699633 3.814783 4.203158 5.486116 5.598495 17 C 5.233680 4.314233 5.017039 6.317408 6.341802 18 C 4.742188 3.802956 4.790667 6.021530 5.973986 19 C 3.514683 2.512599 3.644767 4.782642 4.729247 20 H 3.581291 2.704827 3.971704 4.926906 4.809385 21 H 5.548078 4.665478 5.737618 6.929048 6.836706 22 H 6.286284 5.401013 6.073685 7.384466 7.403735 23 H 5.485009 4.685309 4.851625 6.088838 6.247274 24 H 3.472857 2.736248 2.533575 3.651675 3.919359 25 H 2.177075 1.100571 2.072088 2.713861 2.881444 26 H 1.098691 2.187249 3.173961 3.043406 2.066913 27 C 1.516266 2.641009 3.349475 3.482303 2.427356 28 C 2.519673 3.439659 4.462945 4.753665 3.686690 29 C 3.810041 4.682175 5.587207 5.902933 4.826553 30 C 4.325634 5.225055 5.828354 6.062181 5.037161 31 C 3.826946 4.742152 5.032835 5.128777 4.201283 32 C 2.546387 3.519179 3.744616 3.750252 2.822032 33 H 2.744880 3.595449 3.406603 3.190268 2.478929 34 H 4.696989 5.554374 5.624491 5.648720 4.835813 35 H 5.412443 6.277158 6.856203 7.106898 6.094269 36 H 4.671070 5.460987 6.489132 6.864082 5.782499 37 H 2.709400 3.453945 4.699052 5.040990 4.030141 6 7 8 9 10 6 C 0.000000 7 H 1.094280 0.000000 8 H 1.093875 1.778652 0.000000 9 H 1.093024 1.777968 1.781299 0.000000 10 C 2.538465 2.774920 2.801562 3.480827 0.000000 11 H 3.489814 3.779237 3.799765 4.314314 1.094289 12 H 2.794337 3.131383 2.612441 3.795874 1.094323 13 H 2.789220 2.577228 3.161274 3.777655 1.094704 14 C 4.643504 5.024912 5.554190 4.490486 4.483807 15 C 4.710819 5.015818 5.695060 4.276820 5.229094 16 C 6.043558 6.286696 7.037367 5.528525 6.587763 17 C 7.099076 7.359219 8.076441 6.696570 7.240774 18 C 7.057824 7.367930 7.981900 6.837752 6.726096 19 C 5.951983 6.312284 6.824359 5.868476 5.396527 20 H 6.262788 6.645264 7.047199 6.340187 5.266797 21 H 8.045601 8.353318 8.946978 7.875489 7.505917 22 H 8.110670 8.340732 9.097435 7.656393 8.317062 23 H 6.410655 6.597061 7.403927 5.762463 7.287896 24 H 3.951785 4.239587 4.943560 3.378508 4.950373 25 H 4.158674 4.537975 4.865577 4.501353 2.895946 26 H 4.369536 5.185254 4.709248 4.560041 3.500546 27 C 4.280724 5.196712 4.727779 3.937476 4.639186 28 C 5.662750 6.549066 6.111187 5.317008 5.762748 29 C 6.606249 7.508725 7.026452 6.081506 7.033856 30 C 6.448226 7.357491 6.817701 5.744347 7.364655 31 C 5.278144 6.189165 5.610650 4.499024 6.526330 32 C 4.037197 4.982347 4.414014 3.397658 5.131473 33 H 3.142289 4.098681 3.465763 2.426590 4.635550 34 H 5.510380 6.377253 5.771456 4.612060 7.098712 35 H 7.403101 8.298061 7.748682 6.632934 8.433617 36 H 7.647730 8.536573 8.074334 7.149026 7.914471 37 H 6.162916 6.998019 6.625498 5.973010 5.814490 11 12 13 14 15 11 H 0.000000 12 H 1.770112 0.000000 13 H 1.776637 1.780623 0.000000 14 C 4.234547 5.422734 4.864394 0.000000 15 C 5.227360 6.147195 5.501527 1.399607 0.000000 16 C 6.527265 7.527716 6.806785 2.423146 1.394178 17 C 6.978588 8.210210 7.484538 2.806173 2.421309 18 C 6.273202 7.687455 7.032449 2.428849 2.791630 19 C 4.900646 6.337289 5.770936 1.399281 2.412308 20 H 4.576736 6.158308 5.689483 2.155448 3.398990 21 H 6.940019 8.456835 7.812956 3.410432 3.878443 22 H 8.052807 9.292572 8.530563 3.892969 3.405980 23 H 7.349389 8.200553 7.452629 3.404993 2.150322 24 H 5.173609 5.798650 5.186870 2.148283 1.084421 25 H 2.298522 3.813335 3.390456 2.127985 3.380295 26 H 3.034748 3.901518 4.463191 3.222325 4.269684 27 C 4.582821 5.073923 5.495889 3.011347 3.389122 28 C 5.504354 6.217852 6.631050 3.402543 3.862296 29 C 6.854603 7.452742 7.886933 4.399431 4.516475 30 C 7.387810 7.724776 8.179143 4.976581 4.750291 31 C 6.732669 6.838856 7.294603 4.724457 4.382180 32 C 5.351616 5.468583 5.914021 3.810298 3.701011 33 H 5.064828 4.902295 5.346245 4.118578 3.933543 34 H 7.438993 7.351387 7.807648 5.545803 5.013622 35 H 8.473627 8.776398 9.237204 5.922970 5.576232 36 H 7.633370 8.346571 8.772897 5.044423 5.219698 37 H 5.355810 6.304493 6.681762 3.413448 4.186338 16 17 18 19 20 16 C 0.000000 17 C 1.396742 0.000000 18 C 2.413757 1.395332 0.000000 19 C 2.782702 2.416154 1.395549 0.000000 20 H 3.870989 3.400835 2.153725 1.088397 0.000000 21 H 3.401495 2.157574 1.086850 2.153607 2.475989 22 H 2.158351 1.086799 2.156832 3.402357 4.299408 23 H 1.086882 2.156505 3.399829 3.869555 4.957803 24 H 2.157494 3.406318 3.875986 3.392603 4.290978 25 H 4.525070 4.770134 3.983421 2.603384 2.372310 26 H 5.412713 5.713498 4.983942 3.711632 3.463357 27 C 4.400011 4.988114 4.742741 3.826274 4.136854 28 C 4.532216 4.780936 4.420404 3.736036 3.965508 29 C 4.885108 5.126023 5.025018 4.674363 5.043769 30 C 5.111017 5.644414 5.837992 5.531004 6.060683 31 C 5.002889 5.829434 6.093340 5.599100 6.179947 32 C 4.655023 5.524124 5.600949 4.839667 5.333064 33 H 5.026274 6.051764 6.176904 5.326472 5.822696 34 H 5.574597 6.529807 6.949124 6.511454 7.155981 35 H 5.743295 6.229678 6.543276 6.403780 6.968944 36 H 5.382987 5.373422 5.204513 5.043438 5.333554 37 H 4.804021 4.774859 4.116502 3.381173 3.347961 21 22 23 24 25 21 H 0.000000 22 H 2.488541 0.000000 23 H 4.301690 2.486698 0.000000 24 H 4.962763 4.304835 2.482281 0.000000 25 H 4.664521 5.834893 5.477442 3.721482 0.000000 26 H 5.621204 6.745809 6.289939 4.455970 2.273746 27 C 5.568013 5.936568 5.042115 3.383546 3.449414 28 C 5.057564 5.609759 5.230179 4.169153 4.051142 29 C 5.604311 5.762090 5.377224 4.776167 5.379425 30 C 6.545863 6.232754 5.351456 4.733506 6.093965 31 C 6.955179 6.537088 5.176712 4.066112 5.716705 32 C 6.518363 6.398802 5.020161 3.329744 4.487429 33 H 7.156145 6.961812 5.315010 3.301557 4.576911 34 H 7.847445 7.174376 5.557898 4.521921 6.574835 35 H 7.189049 6.670421 5.842032 5.557502 7.151126 36 H 5.595129 5.869490 5.885622 5.623303 6.044148 37 H 4.576940 5.600311 5.645512 4.690226 3.783984 26 27 28 29 30 26 H 0.000000 27 C 2.133334 0.000000 28 C 2.644643 1.400545 0.000000 29 C 4.011962 2.429630 1.394162 0.000000 30 C 4.779101 2.809667 2.417086 1.396322 0.000000 31 C 4.513205 2.425966 2.782420 2.412253 1.395458 32 C 3.357696 1.398349 2.409485 2.788304 2.420921 33 H 3.678214 2.146210 3.389941 3.872297 3.404718 34 H 5.455043 3.407233 3.869484 3.399269 2.155863 35 H 5.843708 3.896499 3.402969 2.158062 1.086833 36 H 4.703914 3.410907 2.151946 1.086879 2.157836 37 H 2.447372 2.156392 1.087864 2.151012 3.400492 31 32 33 34 35 31 C 0.000000 32 C 1.395804 0.000000 33 H 2.157367 1.084297 0.000000 34 H 1.087120 2.152254 2.482151 0.000000 35 H 2.157987 3.406533 4.304148 2.487222 0.000000 36 H 3.399790 3.875145 4.959056 4.301057 2.489032 37 H 3.870253 3.396466 4.289062 4.957297 4.298345 36 37 36 H 0.000000 37 H 2.472085 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 0.936176 0.446180 -1.040314 2 6 0 0.766162 -1.058185 -0.579708 3 8 0 1.714067 -1.171486 0.474870 4 6 0 2.804693 -0.320772 0.150867 5 8 0 2.225300 0.795393 -0.538691 6 6 0 3.439464 0.164110 1.446415 7 1 0 3.885318 -0.675886 1.987773 8 1 0 4.221402 0.897826 1.230092 9 1 0 2.680035 0.627854 2.081168 10 6 0 3.812610 -1.027222 -0.763855 11 1 0 3.333828 -1.371086 -1.685807 12 1 0 4.615961 -0.336647 -1.038221 13 1 0 4.248413 -1.892864 -0.254822 14 6 0 -0.598881 -1.507718 -0.121671 15 6 0 -1.026468 -1.314066 1.196876 16 6 0 -2.301423 -1.719057 1.589563 17 6 0 -3.166655 -2.316513 0.670156 18 6 0 -2.745453 -2.516531 -0.644961 19 6 0 -1.465156 -2.120251 -1.034009 20 1 0 -1.133506 -2.294368 -2.055919 21 1 0 -3.406894 -2.990878 -1.365192 22 1 0 -4.160129 -2.630667 0.979104 23 1 0 -2.620832 -1.567440 2.617329 24 1 0 -0.349677 -0.857431 1.910604 25 1 0 1.072790 -1.692201 -1.425437 26 1 0 0.959430 0.463823 -2.138617 27 6 0 -0.117222 1.430688 -0.571101 28 6 0 -1.285611 1.600142 -1.324546 29 6 0 -2.282645 2.480300 -0.906300 30 6 0 -2.118031 3.215151 0.269544 31 6 0 -0.949958 3.063788 1.017875 32 6 0 0.044386 2.177950 0.599737 33 1 0 0.963665 2.078748 1.166116 34 1 0 -0.808187 3.641150 1.928031 35 1 0 -2.890951 3.906603 0.594651 36 1 0 -3.183845 2.598121 -1.502338 37 1 0 -1.417691 1.036127 -2.245355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4721327 0.3600255 0.2513664 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 1437.3635995515 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= 4.48D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000905 0.000003 0.000364 Ang= 0.11 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) = -809.093080237 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 -0.000020071 0.000019220 0.000086589 2 6 -0.000069495 0.000023508 -0.000096695 3 8 0.000038111 -0.000019255 0.000031947 4 6 -0.000003035 -0.000003450 -0.000014191 5 8 0.000023064 -0.000040376 -0.000014738 6 6 0.000021098 -0.000004170 0.000011094 7 1 0.000013426 0.000001311 0.000002559 8 1 0.000003049 -0.000011161 -0.000013698 9 1 -0.000001199 0.000000365 0.000001993 10 6 -0.000007017 0.000010818 0.000002427 11 1 -0.000012534 -0.000003717 0.000004490 12 1 -0.000000906 -0.000000298 -0.000009174 13 1 0.000000113 0.000005671 0.000005801 14 6 -0.000033915 -0.000035283 0.000002036 15 6 0.000009289 0.000052864 0.000025245 16 6 0.000028996 -0.000016182 -0.000013135 17 6 -0.000030820 -0.000022272 -0.000002698 18 6 0.000002453 0.000039485 0.000022123 19 6 0.000027779 -0.000012448 -0.000016652 20 1 -0.000007606 0.000000127 -0.000000416 21 1 -0.000009503 -0.000000122 0.000001194 22 1 0.000001233 0.000011254 0.000004312 23 1 0.000003830 0.000011704 0.000002889 24 1 0.000003119 -0.000005552 -0.000006348 25 1 0.000009719 -0.000012246 0.000011503 26 1 0.000001320 -0.000008296 -0.000007322 27 6 0.000030827 0.000004250 -0.000004685 28 6 -0.000010413 0.000019517 -0.000006706 29 6 -0.000014507 -0.000019217 0.000002160 30 6 0.000029810 0.000007084 0.000009277 31 6 -0.000014592 0.000016596 -0.000010195 32 6 -0.000013910 -0.000030542 0.000006517 33 1 0.000005867 0.000006480 -0.000007088 34 1 0.000008863 0.000004513 -0.000001368 35 1 -0.000001749 0.000006263 -0.000009382 36 1 -0.000006737 0.000008595 -0.000001376 37 1 -0.000003958 -0.000005038 0.000001711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096695 RMS 0.000020887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067104 RMS 0.000010865 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 4 5 6 7 8 9 DE= -1.03D-06 DEPred=-7.18D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 1.6137D+00 6.2592D-02 Trust test= 1.44D+00 RLast= 2.09D-02 DXMaxT set to 9.60D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00239 0.00264 0.00531 0.00750 Eigenvalues --- 0.01648 0.01879 0.01953 0.02597 0.02811 Eigenvalues --- 0.02825 0.02827 0.02834 0.02836 0.02843 Eigenvalues --- 0.02848 0.02854 0.02856 0.02862 0.02863 Eigenvalues --- 0.02864 0.02867 0.02868 0.02881 0.04349 Eigenvalues --- 0.04717 0.04910 0.05289 0.05470 0.05569 Eigenvalues --- 0.05613 0.05645 0.05825 0.07997 0.08514 Eigenvalues --- 0.09271 0.09494 0.13813 0.14964 0.15514 Eigenvalues --- 0.15839 0.15932 0.15993 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16014 0.16068 0.16193 Eigenvalues --- 0.18467 0.19669 0.21085 0.21985 0.22003 Eigenvalues --- 0.22006 0.22020 0.23467 0.23548 0.24818 Eigenvalues --- 0.25210 0.26255 0.28586 0.29028 0.30031 Eigenvalues --- 0.31621 0.31757 0.31884 0.32102 0.32198 Eigenvalues --- 0.32208 0.32230 0.32324 0.32589 0.33182 Eigenvalues --- 0.33201 0.33225 0.33256 0.33279 0.33349 Eigenvalues --- 0.33371 0.33428 0.33520 0.35136 0.38165 Eigenvalues --- 0.38272 0.41785 0.43411 0.50358 0.50397 Eigenvalues --- 0.50489 0.50570 0.53536 0.55095 0.56093 Eigenvalues --- 0.56396 0.56478 0.56655 0.56841 0.56913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.95204876D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16169 -0.08594 -0.10428 0.00083 0.02770 Iteration 1 RMS(Cart)= 0.00090538 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99041 -0.00004 -0.00015 -0.00014 -0.00029 2.99012 R2 2.69603 0.00004 -0.00001 0.00009 0.00008 2.69612 R3 2.07623 0.00001 -0.00001 0.00003 0.00002 2.07624 R4 2.86533 0.00003 0.00004 0.00009 0.00013 2.86546 R5 2.68813 0.00007 0.00007 0.00016 0.00023 2.68836 R6 2.85043 0.00002 0.00002 0.00002 0.00004 2.85047 R7 2.07978 0.00001 0.00000 0.00001 0.00001 2.07979 R8 2.68458 0.00001 0.00004 0.00001 0.00006 2.68464 R9 2.71030 0.00000 -0.00002 0.00002 0.00000 2.71030 R10 2.87617 0.00004 0.00001 0.00010 0.00011 2.87627 R11 2.89793 -0.00002 0.00000 -0.00003 -0.00003 2.89790 R12 2.06789 0.00001 0.00000 0.00001 0.00001 2.06790 R13 2.06712 0.00002 0.00001 0.00003 0.00004 2.06716 R14 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R15 2.06791 0.00001 -0.00001 0.00002 0.00002 2.06792 R16 2.06797 0.00001 0.00001 0.00001 0.00002 2.06799 R17 2.06869 0.00000 -0.00001 0.00001 0.00000 2.06869 R18 2.64487 0.00004 0.00005 0.00005 0.00010 2.64497 R19 2.64426 0.00000 0.00000 -0.00003 -0.00003 2.64423 R20 2.63461 -0.00001 0.00001 -0.00005 -0.00004 2.63458 R21 2.04926 0.00000 -0.00001 0.00001 0.00000 2.04926 R22 2.63946 0.00003 0.00005 0.00002 0.00007 2.63953 R23 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R24 2.63680 -0.00002 0.00000 -0.00005 -0.00005 2.63674 R25 2.05375 0.00001 0.00000 0.00001 0.00002 2.05377 R26 2.63721 0.00003 0.00006 0.00002 0.00008 2.63729 R27 2.05385 0.00001 0.00000 0.00002 0.00002 2.05387 R28 2.05677 0.00001 0.00000 0.00001 0.00001 2.05678 R29 2.64665 0.00002 0.00002 0.00004 0.00006 2.64671 R30 2.64250 0.00000 0.00000 -0.00004 -0.00003 2.64246 R31 2.63458 0.00000 0.00002 -0.00003 -0.00002 2.63457 R32 2.05576 0.00001 0.00000 0.00001 0.00001 2.05577 R33 2.63867 0.00002 0.00005 0.00001 0.00006 2.63872 R34 2.05390 0.00001 0.00000 0.00001 0.00002 2.05392 R35 2.63703 -0.00001 0.00000 -0.00004 -0.00004 2.63700 R36 2.05382 0.00001 0.00000 0.00002 0.00002 2.05384 R37 2.63769 0.00003 0.00005 0.00003 0.00007 2.63776 R38 2.05436 0.00001 0.00000 0.00002 0.00002 2.05438 R39 2.04902 0.00000 0.00000 0.00000 -0.00001 2.04902 A1 1.80023 0.00001 0.00005 -0.00002 0.00003 1.80027 A2 1.88442 -0.00001 0.00002 -0.00004 -0.00002 1.88440 A3 2.04041 0.00001 -0.00001 0.00011 0.00010 2.04051 A4 1.90543 -0.00001 0.00004 -0.00018 -0.00014 1.90529 A5 1.93908 0.00000 -0.00002 0.00012 0.00010 1.93917 A6 1.88980 0.00000 -0.00007 -0.00002 -0.00009 1.88971 A7 1.79252 0.00000 -0.00001 -0.00005 -0.00005 1.79247 A8 2.05887 0.00002 0.00002 0.00018 0.00021 2.05908 A9 1.86925 0.00000 0.00007 -0.00002 0.00004 1.86930 A10 1.93284 0.00000 0.00002 0.00001 0.00003 1.93286 A11 1.91575 -0.00001 -0.00013 -0.00005 -0.00018 1.91557 A12 1.88998 -0.00001 0.00002 -0.00008 -0.00006 1.88992 A13 1.87004 0.00000 -0.00014 0.00002 -0.00011 1.86993 A14 1.83957 0.00000 0.00003 -0.00007 -0.00004 1.83953 A15 1.89318 0.00002 0.00006 0.00012 0.00018 1.89336 A16 1.94417 -0.00001 -0.00005 -0.00007 -0.00012 1.94405 A17 1.90689 0.00000 -0.00005 0.00003 -0.00002 1.90688 A18 1.91478 0.00000 0.00006 -0.00002 0.00004 1.91482 A19 1.96100 -0.00001 -0.00005 0.00000 -0.00005 1.96095 A20 1.92152 0.00000 -0.00008 0.00006 -0.00001 1.92151 A21 1.92462 0.00002 0.00006 0.00012 0.00018 1.92480 A22 1.92142 -0.00001 -0.00007 -0.00005 -0.00012 1.92130 A23 1.91741 0.00000 0.00002 -0.00004 -0.00002 1.91739 A24 1.89807 0.00000 0.00001 -0.00001 0.00000 1.89807 A25 1.89808 -0.00001 -0.00001 -0.00002 -0.00003 1.89805 A26 1.90384 0.00000 0.00000 0.00000 0.00000 1.90385 A27 1.93878 0.00000 0.00002 0.00004 0.00006 1.93884 A28 1.91914 -0.00001 0.00003 -0.00003 -0.00001 1.91913 A29 1.92684 -0.00001 -0.00011 -0.00001 -0.00012 1.92672 A30 1.88416 0.00000 -0.00001 0.00002 0.00000 1.88416 A31 1.89385 0.00000 0.00006 -0.00004 0.00002 1.89387 A32 1.90005 0.00001 0.00002 0.00003 0.00005 1.90010 A33 2.11918 0.00001 0.00000 0.00000 0.00000 2.11918 A34 2.08602 0.00000 0.00000 0.00001 0.00002 2.08603 A35 2.07793 -0.00001 -0.00001 -0.00001 -0.00002 2.07792 A36 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A37 2.08018 -0.00001 0.00000 -0.00004 -0.00004 2.08014 A38 2.10328 0.00001 0.00000 0.00004 0.00005 2.10333 A39 2.10058 0.00000 0.00000 0.00000 0.00001 2.10058 A40 2.08813 0.00000 0.00001 0.00002 0.00003 2.08816 A41 2.09448 -0.00001 -0.00001 -0.00002 -0.00004 2.09444 A42 2.08832 0.00000 -0.00001 0.00001 0.00000 2.08832 A43 2.09762 0.00000 -0.00001 -0.00003 -0.00004 2.09759 A44 2.09721 0.00000 0.00002 0.00002 0.00003 2.09725 A45 2.09322 0.00000 0.00000 -0.00001 0.00000 2.09322 A46 2.09836 0.00000 0.00001 0.00002 0.00003 2.09840 A47 2.09153 0.00000 -0.00002 -0.00001 -0.00003 2.09150 A48 2.10656 0.00000 0.00000 0.00001 0.00001 2.10657 A49 2.08698 0.00000 0.00000 0.00003 0.00003 2.08701 A50 2.08963 -0.00001 -0.00001 -0.00004 -0.00005 2.08958 A51 2.08479 -0.00001 -0.00005 -0.00001 -0.00006 2.08473 A52 2.12444 0.00002 0.00003 0.00006 0.00009 2.12453 A53 2.07396 -0.00001 0.00002 -0.00005 -0.00003 2.07393 A54 2.10784 0.00001 -0.00001 0.00004 0.00003 2.10788 A55 2.08738 -0.00001 -0.00002 -0.00001 -0.00004 2.08734 A56 2.08796 0.00000 0.00003 -0.00003 0.00000 2.08796 A57 2.09505 0.00000 0.00000 -0.00001 -0.00002 2.09503 A58 2.09081 0.00001 0.00002 0.00003 0.00004 2.09086 A59 2.09729 0.00000 -0.00002 -0.00001 -0.00003 2.09726 A60 2.08654 0.00000 0.00001 -0.00001 -0.00001 2.08653 A61 2.09772 0.00000 -0.00002 -0.00001 -0.00003 2.09769 A62 2.09888 0.00000 0.00001 0.00003 0.00004 2.09892 A63 2.09959 0.00000 -0.00001 0.00002 0.00001 2.09960 A64 2.09500 0.00000 0.00001 -0.00001 0.00001 2.09500 A65 2.08858 0.00000 -0.00001 -0.00001 -0.00002 2.08856 A66 2.10324 0.00000 0.00000 0.00001 0.00001 2.10325 A67 2.07882 0.00001 0.00005 0.00003 0.00008 2.07890 A68 2.10082 -0.00001 -0.00005 -0.00004 -0.00009 2.10073 D1 0.34711 0.00000 0.00018 0.00027 0.00044 0.34755 D2 2.47740 0.00001 0.00020 0.00035 0.00056 2.47796 D3 -1.67042 0.00002 0.00030 0.00035 0.00065 -1.66977 D4 2.36273 -0.00001 0.00025 0.00004 0.00029 2.36303 D5 -1.79016 0.00000 0.00028 0.00013 0.00041 -1.78975 D6 0.34520 0.00000 0.00038 0.00013 0.00051 0.34571 D7 -1.78595 -0.00001 0.00017 0.00006 0.00024 -1.78572 D8 0.34434 0.00000 0.00020 0.00015 0.00035 0.34469 D9 2.47970 0.00000 0.00030 0.00015 0.00045 2.48015 D10 -0.00269 -0.00001 -0.00007 -0.00031 -0.00038 -0.00307 D11 -2.00321 0.00000 -0.00013 -0.00018 -0.00032 -2.00353 D12 2.19699 0.00000 -0.00006 -0.00012 -0.00018 2.19682 D13 -1.51860 0.00001 0.00050 0.00035 0.00085 -1.51774 D14 1.62194 0.00001 0.00034 0.00062 0.00097 1.62291 D15 2.70541 -0.00001 0.00046 0.00020 0.00066 2.70607 D16 -0.43724 -0.00001 0.00030 0.00047 0.00078 -0.43647 D17 0.61311 0.00001 0.00047 0.00036 0.00083 0.61394 D18 -2.52954 0.00001 0.00031 0.00063 0.00094 -2.52860 D19 -0.57360 0.00000 -0.00019 -0.00017 -0.00036 -0.57395 D20 -2.78714 -0.00002 -0.00022 -0.00037 -0.00058 -2.78773 D21 1.41013 0.00000 -0.00017 -0.00024 -0.00040 1.40972 D22 -1.47918 0.00000 0.00000 0.00036 0.00036 -1.47882 D23 1.65132 0.00000 -0.00003 0.00052 0.00049 1.65182 D24 0.57788 0.00001 0.00002 0.00044 0.00046 0.57834 D25 -2.57480 0.00001 -0.00001 0.00059 0.00059 -2.57421 D26 2.67921 -0.00001 -0.00012 0.00033 0.00021 2.67942 D27 -0.47347 -0.00001 -0.00015 0.00049 0.00034 -0.47313 D28 0.58923 -0.00001 0.00016 -0.00005 0.00012 0.58935 D29 2.62978 0.00000 0.00015 0.00001 0.00017 2.62995 D30 -1.48632 0.00000 0.00010 0.00005 0.00015 -1.48617 D31 -0.34740 0.00001 -0.00008 0.00023 0.00015 -0.34725 D32 -2.37862 -0.00001 -0.00014 0.00011 -0.00003 -2.37865 D33 1.74763 -0.00001 -0.00009 0.00010 0.00001 1.74765 D34 1.14254 0.00000 0.00041 0.00005 0.00046 1.14300 D35 -3.04626 0.00000 0.00041 0.00008 0.00049 -3.04577 D36 -0.94930 -0.00001 0.00037 0.00003 0.00040 -0.94890 D37 3.13937 0.00000 0.00045 0.00005 0.00050 3.13987 D38 -1.04943 0.00001 0.00045 0.00008 0.00053 -1.04890 D39 1.04753 0.00000 0.00042 0.00003 0.00045 1.04797 D40 -1.01447 0.00000 0.00046 0.00005 0.00051 -1.01396 D41 1.07991 0.00000 0.00046 0.00008 0.00054 1.08045 D42 -3.10632 0.00000 0.00043 0.00003 0.00045 -3.10586 D43 1.00854 -0.00001 0.00012 -0.00035 -0.00023 1.00832 D44 3.09315 -0.00001 0.00013 -0.00032 -0.00019 3.09296 D45 -1.09325 -0.00001 0.00010 -0.00031 -0.00021 -1.09346 D46 -1.02151 0.00000 0.00007 -0.00021 -0.00014 -1.02165 D47 1.06309 0.00000 0.00009 -0.00019 -0.00010 1.06299 D48 -3.12330 0.00000 0.00005 -0.00018 -0.00012 -3.12342 D49 3.13682 0.00000 0.00013 -0.00024 -0.00011 3.13671 D50 -1.06176 0.00000 0.00014 -0.00022 -0.00008 -1.06183 D51 1.03503 0.00000 0.00011 -0.00020 -0.00010 1.03494 D52 3.12320 0.00000 0.00004 0.00011 0.00015 3.12334 D53 -0.03201 0.00000 -0.00003 0.00019 0.00015 -0.03186 D54 -0.00736 0.00000 0.00007 -0.00005 0.00002 -0.00734 D55 3.12062 0.00000 0.00000 0.00003 0.00002 3.12064 D56 -3.11449 0.00000 -0.00005 -0.00015 -0.00020 -3.11468 D57 0.03365 0.00000 -0.00005 -0.00011 -0.00016 0.03349 D58 0.01628 0.00000 -0.00008 0.00000 -0.00007 0.01621 D59 -3.11877 0.00000 -0.00008 0.00004 -0.00004 -3.11880 D60 -0.00492 0.00000 -0.00002 0.00005 0.00003 -0.00488 D61 3.13691 0.00000 0.00000 0.00005 0.00005 3.13696 D62 -3.13271 0.00000 0.00006 -0.00002 0.00003 -3.13268 D63 0.00911 0.00000 0.00007 -0.00002 0.00005 0.00916 D64 0.00841 0.00000 -0.00002 -0.00001 -0.00004 0.00838 D65 -3.14100 0.00000 -0.00001 -0.00001 -0.00003 -3.14102 D66 -3.13341 0.00000 -0.00004 -0.00002 -0.00005 -3.13347 D67 0.00036 0.00000 -0.00003 -0.00001 -0.00004 0.00032 D68 0.00044 0.00000 0.00002 -0.00003 -0.00002 0.00043 D69 3.12934 0.00000 -0.00002 0.00002 0.00000 3.12934 D70 -3.13333 0.00000 0.00000 -0.00003 -0.00003 -3.13336 D71 -0.00443 0.00000 -0.00003 0.00001 -0.00001 -0.00444 D72 -0.01290 0.00000 0.00004 0.00004 0.00007 -0.01282 D73 3.12214 0.00000 0.00004 0.00000 0.00004 3.12218 D74 3.14134 0.00000 0.00007 -0.00001 0.00006 3.14139 D75 -0.00681 0.00000 0.00007 -0.00005 0.00002 -0.00679 D76 3.12163 0.00000 -0.00004 0.00013 0.00008 3.12172 D77 -0.01687 0.00000 0.00007 0.00007 0.00013 -0.01673 D78 -0.01893 0.00000 0.00011 -0.00014 -0.00003 -0.01896 D79 3.12575 0.00000 0.00022 -0.00020 0.00002 3.12577 D80 -3.12616 0.00000 0.00003 -0.00010 -0.00007 -3.12622 D81 0.04187 0.00000 0.00000 -0.00010 -0.00010 0.04177 D82 0.01439 0.00000 -0.00012 0.00017 0.00005 0.01443 D83 -3.10078 0.00000 -0.00015 0.00017 0.00002 -3.10076 D84 0.01056 0.00000 0.00001 -0.00001 0.00000 0.01056 D85 -3.13959 0.00000 -0.00004 0.00006 0.00002 -3.13956 D86 -3.13412 0.00000 -0.00010 0.00005 -0.00005 -3.13417 D87 -0.00109 0.00000 -0.00014 0.00012 -0.00003 -0.00111 D88 0.00259 0.00000 -0.00012 0.00013 0.00001 0.00260 D89 3.13491 0.00000 -0.00012 0.00000 -0.00012 3.13480 D90 -3.13042 0.00000 -0.00007 0.00006 -0.00001 -3.13043 D91 0.00191 0.00000 -0.00007 -0.00007 -0.00014 0.00177 D92 -0.00707 0.00000 0.00011 -0.00010 0.00000 -0.00707 D93 3.12834 0.00000 0.00004 -0.00007 -0.00003 3.12831 D94 -3.13939 0.00000 0.00011 0.00003 0.00013 -3.13926 D95 -0.00398 0.00000 0.00004 0.00006 0.00010 -0.00388 D96 -0.00153 0.00000 0.00001 -0.00005 -0.00003 -0.00156 D97 3.11330 0.00000 0.00005 -0.00005 0.00000 3.11330 D98 -3.13696 0.00000 0.00007 -0.00008 0.00000 -3.13696 D99 -0.02213 0.00000 0.00011 -0.00008 0.00003 -0.02210 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004084 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-7.408158D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055525 0.053236 -0.089991 2 6 0 -0.102206 -0.031623 1.482145 3 8 0 1.246812 -0.099943 1.928604 4 6 0 1.980605 -0.805242 0.937472 5 8 0 1.371985 -0.450068 -0.311704 6 6 0 3.418389 -0.306121 0.955190 7 1 0 3.898856 -0.567032 1.903104 8 1 0 3.984161 -0.761441 0.137150 9 1 0 3.435590 0.780683 0.840011 10 6 0 1.887022 -2.321652 1.145755 11 1 0 0.845472 -2.657108 1.134279 12 1 0 2.418020 -2.842423 0.343009 13 1 0 2.332236 -2.603074 2.105424 14 6 0 -0.840292 1.083220 2.180454 15 6 0 -0.191046 2.264838 2.556362 16 6 0 -0.900834 3.289233 3.181256 17 6 0 -2.267560 3.149233 3.433162 18 6 0 -2.920351 1.972305 3.064956 19 6 0 -2.206420 0.943450 2.448971 20 1 0 -2.715110 0.019707 2.179615 21 1 0 -3.981143 1.848811 3.266787 22 1 0 -2.818256 3.949785 3.919991 23 1 0 -0.385057 4.200534 3.472529 24 1 0 0.871770 2.367458 2.366986 25 1 0 -0.616267 -0.978858 1.705202 26 1 0 -0.673884 -0.633329 -0.541362 27 6 0 -0.121019 1.418944 -0.724769 28 6 0 -1.403844 1.849760 -1.085845 29 6 0 -1.600854 3.109537 -1.649594 30 6 0 -0.511166 3.953815 -1.872242 31 6 0 0.772158 3.525992 -1.529755 32 6 0 0.966042 2.266311 -0.960553 33 1 0 1.965348 1.922310 -0.718182 34 1 0 1.627562 4.171949 -1.711062 35 1 0 -0.661152 4.933900 -2.317401 36 1 0 -2.603503 3.428495 -1.922148 37 1 0 -2.256664 1.194622 -0.921681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582306 0.000000 3 O 2.348906 1.422619 0.000000 4 C 2.344909 2.287631 1.420648 0.000000 5 O 1.426723 2.359285 2.270955 1.434227 0.000000 6 C 3.539831 3.570381 2.388680 1.522058 2.411123 7 H 4.373598 4.058617 2.692984 2.160759 3.362162 8 H 4.018641 4.363489 3.337659 2.157933 2.668687 9 H 3.580353 3.686214 2.598324 2.154446 2.664519 10 C 3.243693 3.051954 2.441047 1.533505 2.427401 11 H 3.077145 2.812877 2.707604 2.180978 2.690559 12 H 3.762142 3.943319 3.377431 2.166755 2.691877 13 H 4.130284 3.595462 2.734058 2.172546 3.376392 14 C 2.649203 1.508404 2.412324 3.615073 3.668241 15 C 3.457625 2.536842 2.837905 4.094175 4.247303 16 C 4.699718 3.814822 4.203335 5.486527 5.599004 17 C 5.233979 4.314287 5.017136 6.317693 6.342340 18 C 4.742611 3.803020 4.790695 6.021655 5.974435 19 C 3.514997 2.512615 3.644758 4.782648 4.729503 20 H 3.581711 2.704879 3.971668 4.926784 4.809543 21 H 5.548580 4.665526 5.737586 6.929080 6.837135 22 H 6.286626 5.401076 6.073771 7.384765 7.404327 23 H 5.485047 4.685380 4.851886 6.089389 6.247857 24 H 3.472552 2.736268 2.533950 3.652267 3.919700 25 H 2.176980 1.100576 2.072067 2.713539 2.881088 26 H 1.098701 2.187109 3.174005 3.043487 2.066859 27 C 1.516334 2.641016 3.349384 3.482366 2.427528 28 C 2.519719 3.439249 4.462536 4.753666 3.686968 29 C 3.810108 4.681946 5.586901 5.902987 4.826853 30 C 4.325745 5.225215 5.828368 6.062346 5.037432 31 C 3.827077 4.742644 5.033185 5.129049 4.201488 32 C 2.546492 3.519720 3.745026 3.750503 2.822147 33 H 2.745084 3.596396 3.407533 3.190762 2.479009 34 H 4.697124 5.555059 5.625052 5.649054 4.835967 35 H 5.412565 6.277371 6.856272 7.107097 6.094554 36 H 4.671146 5.460596 6.488690 6.864110 5.782845 37 H 2.709370 3.453078 4.698337 5.040869 4.030406 6 7 8 9 10 6 C 0.000000 7 H 1.094287 0.000000 8 H 1.093894 1.778670 0.000000 9 H 1.093025 1.777953 1.781317 0.000000 10 C 2.538457 2.774841 2.801702 3.480808 0.000000 11 H 3.489859 3.779241 3.799893 4.314361 1.094298 12 H 2.794340 3.131163 2.612597 3.795966 1.094332 13 H 2.789043 2.576956 3.161419 3.777363 1.094704 14 C 4.644126 5.025911 5.554567 4.491268 4.483525 15 C 4.711858 5.017324 5.695903 4.277975 5.229156 16 C 6.044636 6.288201 7.038303 5.529812 6.587672 17 C 7.099989 7.360462 8.077196 6.697790 7.240398 18 C 7.058468 7.368834 7.982337 6.838738 6.725492 19 C 5.952418 6.312996 6.824548 5.869201 5.395881 20 H 6.263002 6.645696 7.047134 6.340721 5.265971 21 H 8.046135 8.354060 8.947297 7.876425 7.505125 22 H 8.111629 8.342006 9.098264 7.657681 8.316667 23 H 6.411953 6.598840 7.405134 5.763929 7.288012 24 H 3.953032 4.241423 4.944609 3.379746 4.950747 25 H 4.158551 4.538183 4.865182 4.501342 2.895260 26 H 4.369604 5.185534 4.708947 4.560197 3.500720 27 C 4.280833 5.197039 4.727525 3.937688 4.639305 28 C 5.662825 6.549300 6.111030 5.317140 5.762857 29 C 6.606393 7.509037 7.026330 6.081732 7.033994 30 C 6.448475 7.357961 6.817570 5.744734 7.364856 31 C 5.278503 6.189799 5.610492 4.499599 6.526578 32 C 4.037510 4.982947 4.413760 3.398204 5.131681 33 H 3.142835 4.099563 3.465504 2.427528 4.635905 34 H 5.510815 6.378003 5.771290 4.612768 7.098985 35 H 7.403401 8.298590 7.748591 6.633383 8.433842 36 H 7.647851 8.536830 8.074255 7.149202 7.914610 37 H 6.162882 6.998091 6.625346 5.972995 5.814518 11 12 13 14 15 11 H 0.000000 12 H 1.770128 0.000000 13 H 1.776656 1.780661 0.000000 14 C 4.233950 5.422497 4.864085 0.000000 15 C 5.227069 6.147380 5.501533 1.399660 0.000000 16 C 6.526765 7.527791 6.806573 2.423172 1.394157 17 C 6.977781 8.209973 7.483986 2.806204 2.421331 18 C 6.272193 7.686924 7.031676 2.428881 2.791657 19 C 4.899640 6.336667 5.770204 1.399265 2.412329 20 H 4.575567 6.157429 5.688602 2.155459 3.399037 21 H 6.938812 8.456089 7.811965 3.410454 3.878481 22 H 8.051964 9.292334 8.529958 3.893009 3.405989 23 H 7.349072 8.200877 7.452633 3.405046 2.150330 24 H 5.173637 5.799158 5.187250 2.148306 1.084422 25 H 2.297641 3.812524 3.389974 2.127961 3.380363 26 H 3.035111 3.901549 4.463421 3.222191 4.269473 27 C 4.583052 5.074064 5.495915 3.011708 3.389138 28 C 5.504565 6.218107 6.631005 3.402042 3.861196 29 C 6.854827 7.453029 7.886905 4.399282 4.515655 30 C 7.388095 7.725045 8.179215 4.977247 4.750542 31 C 6.732992 6.839066 7.294781 4.725758 4.383449 32 C 5.351908 5.468700 5.914187 3.811624 3.702370 33 H 5.065255 4.902420 5.346631 4.120410 3.935733 34 H 7.439332 7.351562 7.807885 5.547472 5.015507 35 H 8.473926 8.776690 9.237301 5.923726 5.576599 36 H 7.633594 8.346919 8.772838 5.043866 5.218343 37 H 5.355936 6.304748 6.681607 3.412003 4.184367 16 17 18 19 20 16 C 0.000000 17 C 1.396781 0.000000 18 C 2.413768 1.395303 0.000000 19 C 2.782713 2.416164 1.395593 0.000000 20 H 3.871005 3.400826 2.153739 1.088402 0.000000 21 H 3.401534 2.157578 1.086861 2.153635 2.475965 22 H 2.158371 1.086808 2.156834 3.402395 4.299425 23 H 1.086893 2.156525 3.399829 3.869577 4.957831 24 H 2.157505 3.406361 3.876015 3.392606 4.291008 25 H 4.525076 4.770090 3.983353 2.603276 2.372202 26 H 5.412567 5.713530 4.984122 3.711737 3.463636 27 C 4.400354 4.988980 4.743888 3.827220 4.137948 28 C 4.531363 4.780801 4.420855 3.736369 3.966326 29 C 4.884611 5.126449 5.026067 4.675134 5.044944 30 C 5.111883 5.646201 5.840075 5.532546 6.062353 31 C 5.004855 5.832013 6.095895 5.601046 6.181788 32 C 4.656842 5.526343 5.603143 4.841419 5.334676 33 H 5.028825 6.054462 6.179376 5.328477 5.824415 34 H 5.577342 6.533067 6.952143 6.513716 7.158022 35 H 5.744354 6.231738 6.545593 6.405455 6.970738 36 H 5.381748 5.373099 5.205006 5.043790 5.334487 37 H 4.802058 4.773393 4.115646 3.380371 3.347930 21 22 23 24 25 21 H 0.000000 22 H 2.488588 0.000000 23 H 4.301716 2.486675 0.000000 24 H 4.962802 4.304866 2.482339 0.000000 25 H 4.664403 5.834858 5.477500 3.721565 0.000000 26 H 5.621475 6.745882 6.289751 4.455587 2.273710 27 C 5.569368 5.937510 5.042248 3.382936 3.449563 28 C 5.058446 5.609728 5.229038 4.167550 4.051087 29 C 5.605891 5.762669 5.376298 4.774669 5.379502 30 C 6.548390 6.234792 5.351948 4.732873 6.094294 31 C 6.957990 6.539908 5.178514 4.066536 5.717197 32 C 6.520687 6.401149 5.021843 3.330410 4.487881 33 H 7.158640 6.964636 5.317590 3.303381 4.577587 34 H 7.850702 7.177980 5.560672 4.523039 6.575442 35 H 7.191889 6.672828 5.842718 5.556974 7.151507 36 H 5.596280 5.869280 5.883885 5.621387 6.044133 37 H 4.576577 5.598936 5.643359 4.688067 3.783574 26 27 28 29 30 26 H 0.000000 27 C 2.133336 0.000000 28 C 2.644813 1.400578 0.000000 29 C 4.012044 2.429674 1.394153 0.000000 30 C 4.779080 2.809712 2.417094 1.396352 0.000000 31 C 4.513082 2.425988 2.782408 2.412256 1.395438 32 C 3.357528 1.398331 2.409476 2.788326 2.420948 33 H 3.678057 2.146241 3.389970 3.872316 3.404701 34 H 5.454865 3.407249 3.869481 3.399289 2.155856 35 H 5.843673 3.896554 3.402975 2.158079 1.086844 36 H 4.704085 3.410973 2.151973 1.086888 2.157853 37 H 2.447701 2.156403 1.087869 2.151010 3.400512 31 32 33 34 35 31 C 0.000000 32 C 1.395843 0.000000 33 H 2.157348 1.084293 0.000000 34 H 1.087129 2.152285 2.482093 0.000000 35 H 2.158001 3.406586 4.304147 2.487253 0.000000 36 H 3.399789 3.875176 4.959086 4.301069 2.489015 37 H 3.870246 3.396449 4.289094 4.957299 4.298360 36 37 36 H 0.000000 37 H 2.472129 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 0.936194 0.445660 -1.040241 2 6 0 0.765556 -1.058385 -0.579347 3 8 0 1.713420 -1.171757 0.475424 4 6 0 2.804544 -0.321830 0.150904 5 8 0 2.225700 0.794338 -0.539107 6 6 0 3.439996 0.163381 1.446061 7 1 0 3.885955 -0.676408 1.987668 8 1 0 4.221972 0.896873 1.229020 9 1 0 2.680932 0.627562 2.080933 10 6 0 3.811803 -1.029434 -0.763626 11 1 0 3.332628 -1.373649 -1.685252 12 1 0 4.615494 -0.339492 -1.038623 13 1 0 4.247171 -1.894978 -0.254052 14 6 0 -0.599650 -1.507600 -0.121417 15 6 0 -1.027577 -1.313221 1.196970 16 6 0 -2.302575 -1.718083 1.589578 17 6 0 -3.167558 -2.316188 0.670300 18 6 0 -2.746051 -2.516921 -0.644580 19 6 0 -1.465677 -2.120695 -1.033588 20 1 0 -1.133835 -2.295361 -2.055347 21 1 0 -3.407259 -2.991763 -1.364715 22 1 0 -4.161071 -2.630252 0.979245 23 1 0 -2.622291 -1.565874 2.617172 24 1 0 -0.350957 -0.856118 1.910562 25 1 0 1.072210 -1.692763 -1.424803 26 1 0 0.959248 0.463054 -2.138562 27 6 0 -0.116658 1.430911 -0.571143 28 6 0 -1.285501 1.600008 -1.324024 29 6 0 -2.282024 2.480846 -0.906017 30 6 0 -2.116461 3.216784 0.269050 31 6 0 -0.947974 3.065799 1.016773 32 6 0 0.045894 2.179264 0.598845 33 1 0 0.965465 2.080411 1.164803 34 1 0 -0.805442 3.644002 1.926286 35 1 0 -2.888955 3.908850 0.593898 36 1 0 -3.183589 2.598370 -1.501580 37 1 0 -1.418321 1.035110 -2.244191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4719897 0.3600532 0.2513106 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 1437.3102278497 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= 4.48D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000128 -0.000019 0.000188 Ang= 0.03 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) = -809.093080456 A.U. after 7 cycles NFock= 7 Conv=0.42D-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 -0.000023311 0.000015416 0.000028767 2 6 -0.000017312 0.000005108 -0.000035085 3 8 0.000017541 0.000000642 0.000016022 4 6 -0.000013576 0.000008023 0.000009672 5 8 0.000006761 -0.000021153 -0.000021529 6 6 -0.000002953 0.000001266 0.000002855 7 1 0.000000322 -0.000003425 0.000001013 8 1 -0.000001408 -0.000005203 -0.000003371 9 1 -0.000001361 0.000000930 -0.000001585 10 6 0.000001170 0.000002696 -0.000005821 11 1 -0.000003927 -0.000000544 0.000002695 12 1 -0.000002011 -0.000002584 -0.000001708 13 1 -0.000001739 -0.000003018 0.000002831 14 6 -0.000004889 -0.000010930 0.000003383 15 6 0.000000135 0.000018178 0.000009586 16 6 0.000010181 -0.000006569 -0.000006955 17 6 -0.000006043 -0.000006543 -0.000001505 18 6 0.000003260 0.000012362 0.000005749 19 6 0.000008951 -0.000001101 -0.000004009 20 1 -0.000002532 0.000001189 0.000000765 21 1 -0.000001949 0.000002848 -0.000000470 22 1 0.000002517 0.000005294 0.000001680 23 1 0.000002975 0.000003660 0.000001466 24 1 0.000003005 -0.000002442 -0.000004927 25 1 0.000002993 -0.000002524 0.000002680 26 1 0.000001931 -0.000000811 -0.000005621 27 6 0.000024639 -0.000007013 0.000005253 28 6 -0.000007882 0.000009339 0.000000937 29 6 -0.000000807 -0.000008828 0.000001534 30 6 0.000010101 0.000000267 0.000000106 31 6 -0.000003985 0.000001391 -0.000005138 32 6 -0.000008844 -0.000006269 0.000003111 33 1 0.000006170 -0.000002826 -0.000001612 34 1 0.000004127 0.000000308 -0.000000102 35 1 0.000001611 0.000002385 -0.000000969 36 1 -0.000001516 0.000002145 0.000000928 37 1 -0.000002345 -0.000001664 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035085 RMS 0.000008390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018603 RMS 0.000003339 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 4 5 6 7 8 9 10 DE= -2.19D-07 DEPred=-7.41D-08 R= 2.95D+00 Trust test= 2.95D+00 RLast= 3.36D-03 DXMaxT set to 9.60D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00240 0.00256 0.00509 0.00597 Eigenvalues --- 0.01759 0.01888 0.01952 0.02603 0.02795 Eigenvalues --- 0.02824 0.02825 0.02835 0.02836 0.02844 Eigenvalues --- 0.02850 0.02854 0.02855 0.02863 0.02863 Eigenvalues --- 0.02864 0.02868 0.02869 0.02908 0.04337 Eigenvalues --- 0.04790 0.04906 0.05418 0.05472 0.05569 Eigenvalues --- 0.05588 0.05626 0.05702 0.07838 0.08530 Eigenvalues --- 0.09348 0.09816 0.13646 0.15129 0.15440 Eigenvalues --- 0.15633 0.15908 0.15980 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16006 0.16017 0.16130 0.16289 Eigenvalues --- 0.18327 0.19929 0.20618 0.21987 0.22003 Eigenvalues --- 0.22005 0.22035 0.23518 0.23552 0.24748 Eigenvalues --- 0.25340 0.26078 0.28578 0.28997 0.30534 Eigenvalues --- 0.31687 0.31858 0.31921 0.32127 0.32202 Eigenvalues --- 0.32215 0.32233 0.32413 0.32699 0.33181 Eigenvalues --- 0.33202 0.33225 0.33259 0.33279 0.33356 Eigenvalues --- 0.33373 0.33446 0.33682 0.35002 0.38048 Eigenvalues --- 0.38322 0.41837 0.42261 0.50322 0.50394 Eigenvalues --- 0.50511 0.50535 0.52724 0.55098 0.56112 Eigenvalues --- 0.56417 0.56482 0.56704 0.56905 0.56951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.31636855D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21888 -0.06729 -0.18596 0.03843 -0.00407 Iteration 1 RMS(Cart)= 0.00089389 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99012 -0.00002 -0.00006 -0.00013 -0.00020 2.98993 R2 2.69612 0.00001 -0.00001 0.00005 0.00005 2.69616 R3 2.07624 0.00000 0.00002 -0.00001 0.00001 2.07625 R4 2.86546 -0.00001 0.00004 -0.00003 0.00000 2.86546 R5 2.68836 0.00001 0.00008 0.00004 0.00012 2.68848 R6 2.85047 0.00000 0.00000 0.00000 0.00000 2.85047 R7 2.07979 0.00000 0.00000 0.00000 0.00000 2.07979 R8 2.68464 0.00000 0.00002 0.00000 0.00002 2.68465 R9 2.71030 0.00001 0.00000 0.00002 0.00002 2.71031 R10 2.87627 0.00000 0.00002 0.00000 0.00003 2.87630 R11 2.89790 0.00000 0.00000 -0.00001 -0.00001 2.89789 R12 2.06790 0.00000 0.00000 0.00001 0.00001 2.06791 R13 2.06716 0.00000 0.00002 0.00000 0.00002 2.06718 R14 2.06552 0.00000 0.00001 0.00000 0.00001 2.06553 R15 2.06792 0.00000 0.00000 0.00000 0.00001 2.06793 R16 2.06799 0.00000 0.00001 0.00000 0.00001 2.06800 R17 2.06869 0.00000 0.00000 0.00001 0.00001 2.06870 R18 2.64497 0.00001 0.00004 0.00001 0.00006 2.64503 R19 2.64423 0.00000 -0.00001 -0.00001 -0.00003 2.64420 R20 2.63458 -0.00001 -0.00002 -0.00002 -0.00004 2.63454 R21 2.04926 0.00000 0.00000 0.00000 0.00001 2.04927 R22 2.63953 0.00001 0.00003 0.00001 0.00004 2.63958 R23 2.05393 0.00000 0.00001 0.00000 0.00001 2.05394 R24 2.63674 -0.00001 -0.00002 -0.00001 -0.00004 2.63670 R25 2.05377 0.00000 0.00001 0.00000 0.00001 2.05378 R26 2.63729 0.00001 0.00004 0.00001 0.00004 2.63733 R27 2.05387 0.00000 0.00001 0.00000 0.00001 2.05388 R28 2.05678 0.00000 0.00001 0.00000 0.00001 2.05679 R29 2.64671 0.00001 0.00003 0.00001 0.00004 2.64675 R30 2.64246 0.00000 -0.00002 -0.00001 -0.00003 2.64243 R31 2.63457 0.00000 -0.00001 -0.00001 -0.00002 2.63455 R32 2.05577 0.00000 0.00000 0.00001 0.00001 2.05579 R33 2.63872 0.00001 0.00003 0.00001 0.00004 2.63876 R34 2.05392 0.00000 0.00001 0.00000 0.00001 2.05393 R35 2.63700 0.00000 -0.00002 -0.00001 -0.00003 2.63697 R36 2.05384 0.00000 0.00001 0.00000 0.00001 2.05385 R37 2.63776 0.00000 0.00003 0.00000 0.00004 2.63780 R38 2.05438 0.00000 0.00001 0.00001 0.00001 2.05439 R39 2.04902 0.00001 0.00001 0.00001 0.00001 2.04903 A1 1.80027 0.00001 0.00002 0.00000 0.00002 1.80029 A2 1.88440 0.00000 0.00002 0.00003 0.00005 1.88445 A3 2.04051 0.00000 0.00005 -0.00004 0.00001 2.04052 A4 1.90529 0.00000 -0.00005 -0.00001 -0.00006 1.90523 A5 1.93917 -0.00001 -0.00006 0.00001 -0.00004 1.93913 A6 1.88971 0.00000 0.00001 0.00000 0.00001 1.88973 A7 1.79247 0.00000 -0.00002 -0.00001 -0.00002 1.79244 A8 2.05908 0.00000 0.00009 0.00001 0.00010 2.05918 A9 1.86930 0.00000 0.00006 -0.00002 0.00004 1.86934 A10 1.93286 -0.00001 -0.00003 -0.00002 -0.00005 1.93281 A11 1.91557 0.00000 -0.00009 0.00001 -0.00008 1.91549 A12 1.88992 0.00000 -0.00002 0.00002 0.00000 1.88992 A13 1.86993 -0.00001 -0.00004 -0.00005 -0.00010 1.86983 A14 1.83953 0.00001 0.00000 0.00006 0.00007 1.83960 A15 1.89336 0.00000 0.00004 -0.00001 0.00003 1.89339 A16 1.94405 0.00000 -0.00002 0.00000 -0.00002 1.94404 A17 1.90688 0.00000 -0.00006 0.00002 -0.00005 1.90683 A18 1.91482 0.00000 0.00004 -0.00004 0.00000 1.91482 A19 1.96095 0.00000 0.00000 -0.00003 -0.00003 1.96092 A20 1.92151 -0.00001 -0.00001 -0.00003 -0.00004 1.92148 A21 1.92480 0.00000 0.00007 0.00000 0.00007 1.92487 A22 1.92130 0.00000 -0.00006 -0.00001 -0.00007 1.92123 A23 1.91739 0.00000 -0.00002 0.00001 -0.00002 1.91738 A24 1.89807 0.00000 0.00001 0.00000 0.00000 1.89807 A25 1.89805 0.00000 -0.00001 0.00001 0.00000 1.89806 A26 1.90385 0.00000 0.00001 0.00000 0.00001 1.90385 A27 1.93884 0.00000 0.00002 0.00000 0.00002 1.93886 A28 1.91913 0.00000 0.00000 0.00001 0.00001 1.91914 A29 1.92672 0.00000 -0.00004 0.00000 -0.00004 1.92668 A30 1.88416 0.00000 0.00000 0.00000 0.00000 1.88417 A31 1.89387 0.00000 0.00000 -0.00001 -0.00001 1.89386 A32 1.90010 0.00000 0.00002 0.00000 0.00002 1.90012 A33 2.11918 0.00000 -0.00001 0.00000 -0.00002 2.11917 A34 2.08603 0.00000 0.00002 0.00000 0.00002 2.08605 A35 2.07792 0.00000 0.00000 0.00000 0.00000 2.07792 A36 2.09964 0.00000 0.00000 0.00000 0.00000 2.09963 A37 2.08014 0.00000 -0.00002 -0.00002 -0.00004 2.08010 A38 2.10333 0.00000 0.00002 0.00002 0.00004 2.10337 A39 2.10058 0.00000 0.00000 0.00000 0.00000 2.10059 A40 2.08816 0.00000 0.00001 0.00001 0.00002 2.08818 A41 2.09444 0.00000 -0.00002 -0.00001 -0.00002 2.09441 A42 2.08832 0.00000 0.00000 0.00000 0.00001 2.08833 A43 2.09759 0.00000 -0.00002 -0.00001 -0.00003 2.09756 A44 2.09725 0.00000 0.00001 0.00001 0.00002 2.09727 A45 2.09322 0.00000 0.00000 0.00000 0.00000 2.09321 A46 2.09840 0.00000 0.00001 0.00001 0.00002 2.09842 A47 2.09150 0.00000 -0.00001 0.00000 -0.00002 2.09148 A48 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A49 2.08701 0.00000 0.00001 0.00001 0.00002 2.08703 A50 2.08958 0.00000 -0.00002 -0.00001 -0.00002 2.08956 A51 2.08473 0.00000 -0.00002 -0.00002 -0.00004 2.08470 A52 2.12453 0.00000 0.00002 0.00002 0.00003 2.12456 A53 2.07393 0.00000 0.00000 0.00000 0.00000 2.07393 A54 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A55 2.08734 0.00000 -0.00001 0.00000 -0.00001 2.08733 A56 2.08796 0.00000 0.00001 0.00000 0.00001 2.08797 A57 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A58 2.09086 0.00000 0.00002 -0.00001 0.00001 2.09087 A59 2.09726 0.00000 -0.00001 0.00001 -0.00001 2.09725 A60 2.08653 0.00000 0.00000 0.00000 0.00000 2.08653 A61 2.09769 0.00000 -0.00002 0.00000 -0.00001 2.09768 A62 2.09892 0.00000 0.00001 0.00000 0.00001 2.09893 A63 2.09960 0.00000 0.00000 0.00000 0.00000 2.09961 A64 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A65 2.08856 0.00000 -0.00001 -0.00001 -0.00001 2.08855 A66 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A67 2.07890 0.00000 0.00002 0.00002 0.00004 2.07894 A68 2.10073 0.00000 -0.00002 -0.00002 -0.00004 2.10069 D1 0.34755 0.00000 0.00010 0.00043 0.00053 0.34808 D2 2.47796 0.00000 0.00010 0.00041 0.00051 2.47846 D3 -1.66977 0.00000 0.00018 0.00043 0.00061 -1.66916 D4 2.36303 0.00000 0.00006 0.00043 0.00049 2.36352 D5 -1.78975 0.00000 0.00006 0.00041 0.00047 -1.78928 D6 0.34571 0.00000 0.00014 0.00043 0.00057 0.34628 D7 -1.78572 0.00001 0.00013 0.00043 0.00056 -1.78516 D8 0.34469 0.00000 0.00013 0.00041 0.00054 0.34523 D9 2.48015 0.00001 0.00021 0.00043 0.00064 2.48079 D10 -0.00307 0.00000 -0.00009 -0.00052 -0.00060 -0.00367 D11 -2.00353 -0.00001 -0.00010 -0.00055 -0.00064 -2.00417 D12 2.19682 -0.00001 -0.00004 -0.00055 -0.00060 2.19622 D13 -1.51774 0.00000 0.00053 0.00019 0.00072 -1.51703 D14 1.62291 0.00000 0.00057 0.00018 0.00075 1.62365 D15 2.70607 0.00000 0.00052 0.00020 0.00072 2.70679 D16 -0.43647 0.00000 0.00055 0.00019 0.00074 -0.43572 D17 0.61394 0.00000 0.00061 0.00020 0.00081 0.61474 D18 -2.52860 0.00000 0.00064 0.00019 0.00083 -2.52777 D19 -0.57395 0.00000 -0.00008 -0.00019 -0.00026 -0.57422 D20 -2.78773 0.00000 -0.00015 -0.00018 -0.00033 -2.78806 D21 1.40972 0.00000 -0.00005 -0.00021 -0.00025 1.40947 D22 -1.47882 0.00000 0.00046 -0.00006 0.00040 -1.47842 D23 1.65182 0.00000 0.00050 -0.00010 0.00040 1.65222 D24 0.57834 0.00000 0.00047 -0.00007 0.00040 0.57873 D25 -2.57421 0.00000 0.00051 -0.00012 0.00040 -2.57382 D26 2.67942 0.00000 0.00033 -0.00006 0.00027 2.67969 D27 -0.47313 0.00000 0.00037 -0.00010 0.00027 -0.47286 D28 0.58935 0.00000 0.00003 -0.00013 -0.00010 0.58925 D29 2.62995 0.00000 -0.00003 -0.00008 -0.00010 2.62985 D30 -1.48617 0.00000 -0.00001 -0.00012 -0.00013 -1.48630 D31 -0.34725 0.00000 0.00003 0.00041 0.00044 -0.34681 D32 -2.37865 0.00000 0.00001 0.00038 0.00039 -2.37826 D33 1.74765 0.00000 0.00003 0.00043 0.00046 1.74811 D34 1.14300 0.00000 0.00009 0.00010 0.00019 1.14320 D35 -3.04577 0.00000 0.00011 0.00009 0.00020 -3.04558 D36 -0.94890 0.00000 0.00007 0.00009 0.00015 -0.94875 D37 3.13987 0.00000 0.00009 0.00018 0.00026 3.14014 D38 -1.04890 0.00000 0.00010 0.00017 0.00027 -1.04863 D39 1.04797 0.00000 0.00006 0.00016 0.00022 1.04820 D40 -1.01396 0.00000 0.00009 0.00012 0.00021 -1.01375 D41 1.08045 0.00000 0.00010 0.00011 0.00021 1.08066 D42 -3.10586 0.00000 0.00006 0.00010 0.00017 -3.10570 D43 1.00832 0.00000 -0.00011 -0.00005 -0.00016 1.00816 D44 3.09296 0.00000 -0.00009 -0.00005 -0.00014 3.09282 D45 -1.09346 0.00000 -0.00010 -0.00004 -0.00014 -1.09360 D46 -1.02165 0.00000 -0.00012 -0.00011 -0.00023 -1.02188 D47 1.06299 0.00000 -0.00011 -0.00010 -0.00021 1.06278 D48 -3.12342 0.00000 -0.00011 -0.00010 -0.00021 -3.12363 D49 3.13671 0.00000 -0.00007 -0.00008 -0.00015 3.13656 D50 -1.06183 0.00000 -0.00005 -0.00007 -0.00013 -1.06196 D51 1.03494 0.00000 -0.00006 -0.00007 -0.00013 1.03481 D52 3.12334 0.00000 0.00004 0.00001 0.00005 3.12339 D53 -0.03186 0.00000 0.00005 0.00003 0.00008 -0.03178 D54 -0.00734 0.00000 0.00000 0.00005 0.00004 -0.00730 D55 3.12064 0.00000 0.00000 0.00007 0.00007 3.12072 D56 -3.11468 0.00000 -0.00007 0.00001 -0.00006 -3.11474 D57 0.03349 0.00000 -0.00004 -0.00001 -0.00006 0.03343 D58 0.01621 0.00000 -0.00002 -0.00003 -0.00005 0.01616 D59 -3.11880 0.00000 0.00000 -0.00005 -0.00005 -3.11886 D60 -0.00488 0.00000 0.00002 -0.00003 0.00000 -0.00488 D61 3.13696 0.00000 0.00003 -0.00002 0.00001 3.13697 D62 -3.13268 0.00000 0.00002 -0.00005 -0.00003 -3.13271 D63 0.00916 0.00000 0.00002 -0.00004 -0.00002 0.00914 D64 0.00838 0.00000 -0.00001 -0.00002 -0.00003 0.00835 D65 -3.14102 0.00000 -0.00001 0.00001 -0.00001 -3.14103 D66 -3.13347 0.00000 -0.00002 -0.00002 -0.00004 -3.13351 D67 0.00032 0.00000 -0.00002 0.00000 -0.00002 0.00030 D68 0.00043 0.00000 -0.00001 0.00004 0.00002 0.00045 D69 3.12934 0.00000 -0.00001 0.00005 0.00004 3.12938 D70 -3.13336 0.00000 -0.00001 0.00001 0.00000 -3.13336 D71 -0.00444 0.00000 -0.00001 0.00003 0.00002 -0.00443 D72 -0.01282 0.00000 0.00003 -0.00001 0.00002 -0.01280 D73 3.12218 0.00000 0.00001 0.00001 0.00002 3.12220 D74 3.14139 0.00000 0.00003 -0.00003 0.00000 3.14139 D75 -0.00679 0.00000 0.00001 -0.00001 0.00000 -0.00679 D76 3.12172 0.00000 0.00000 0.00003 0.00003 3.12175 D77 -0.01673 0.00000 0.00004 -0.00001 0.00003 -0.01670 D78 -0.01896 0.00000 -0.00003 0.00004 0.00000 -0.01895 D79 3.12577 0.00000 0.00001 0.00000 0.00001 3.12578 D80 -3.12622 0.00000 0.00000 -0.00003 -0.00003 -3.12626 D81 0.04177 0.00000 -0.00001 -0.00001 -0.00001 0.04175 D82 0.01443 0.00000 0.00004 -0.00004 -0.00001 0.01443 D83 -3.10076 0.00000 0.00003 -0.00002 0.00001 -3.10075 D84 0.01056 0.00000 0.00001 -0.00002 -0.00001 0.01056 D85 -3.13956 0.00000 0.00001 0.00002 0.00003 -3.13954 D86 -3.13417 0.00000 -0.00003 0.00002 -0.00001 -3.13418 D87 -0.00111 0.00000 -0.00003 0.00005 0.00003 -0.00108 D88 0.00260 0.00000 0.00000 0.00000 0.00001 0.00261 D89 3.13480 0.00000 -0.00007 0.00005 -0.00002 3.13478 D90 -3.13043 0.00000 0.00000 -0.00003 -0.00003 -3.13045 D91 0.00177 0.00000 -0.00007 0.00001 -0.00006 0.00172 D92 -0.00707 0.00000 0.00000 -0.00001 -0.00001 -0.00708 D93 3.12831 0.00000 -0.00003 0.00004 0.00001 3.12832 D94 -3.13926 0.00000 0.00007 -0.00005 0.00002 -3.13924 D95 -0.00388 0.00000 0.00004 0.00000 0.00004 -0.00384 D96 -0.00156 0.00000 -0.00002 0.00003 0.00001 -0.00155 D97 3.11330 0.00000 -0.00001 0.00000 -0.00001 3.11329 D98 -3.13696 0.00000 0.00001 -0.00002 -0.00001 -3.13698 D99 -0.02210 0.00000 0.00002 -0.00005 -0.00003 -0.02213 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002901 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-2.739364D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055323 0.053230 -0.090034 2 6 0 -0.102396 -0.031599 1.482000 3 8 0 1.246704 -0.099612 1.928466 4 6 0 1.980459 -0.805110 0.937435 5 8 0 1.371643 -0.450483 -0.311810 6 6 0 3.418188 -0.305775 0.954727 7 1 0 3.898995 -0.566446 1.902539 8 1 0 3.983765 -0.761170 0.136580 9 1 0 3.435189 0.781016 0.839344 10 6 0 1.887174 -2.321458 1.146255 11 1 0 0.845674 -2.657094 1.135238 12 1 0 2.418004 -2.842428 0.343519 13 1 0 2.332738 -2.602451 2.105892 14 6 0 -0.840682 1.083061 2.180393 15 6 0 -0.191735 2.265004 2.555909 16 6 0 -0.901675 3.289187 3.180933 17 6 0 -2.268274 3.148690 3.433376 18 6 0 -2.920755 1.971497 3.065541 19 6 0 -2.206652 0.942824 2.449397 20 1 0 -2.715125 0.018876 2.180317 21 1 0 -3.981437 1.847616 3.267749 22 1 0 -2.819072 3.949109 3.920322 23 1 0 -0.386162 4.200743 3.471900 24 1 0 0.870969 2.367981 2.366075 25 1 0 -0.616178 -0.978968 1.705140 26 1 0 -0.674265 -0.633118 -0.541454 27 6 0 -0.120763 1.419004 -0.724801 28 6 0 -1.403587 1.850582 -1.085047 29 6 0 -1.600204 3.110409 -1.648794 30 6 0 -0.510131 3.954000 -1.872279 31 6 0 0.773149 3.525420 -1.530634 32 6 0 0.966649 2.265664 -0.961418 33 1 0 1.965930 1.921098 -0.719717 34 1 0 1.628841 4.170828 -1.712580 35 1 0 -0.659827 4.934126 -2.317462 36 1 0 -2.602848 3.429981 -1.920672 37 1 0 -2.256698 1.195980 -0.920217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582202 0.000000 3 O 2.348849 1.422684 0.000000 4 C 2.344907 2.287609 1.420657 0.000000 5 O 1.426748 2.359239 2.271026 1.434236 0.000000 6 C 3.539671 3.570393 2.388726 1.522072 2.411101 7 H 4.373575 4.058823 2.693186 2.160826 3.362187 8 H 4.018365 4.363386 3.337666 2.157901 2.668476 9 H 3.580071 3.686171 2.598299 2.154451 2.664577 10 C 3.243953 3.051978 2.441036 1.533499 2.427401 11 H 3.077629 2.812882 2.707536 2.180988 2.690674 12 H 3.762321 3.943262 3.377431 2.166759 2.691789 13 H 4.130538 3.595608 2.734073 2.172516 3.376381 14 C 2.649191 1.508404 2.412335 3.615102 3.668407 15 C 3.457455 2.536857 2.837992 4.094323 4.247568 16 C 4.699627 3.814818 4.203352 5.486643 5.599318 17 C 5.234061 4.314294 5.017100 6.317752 6.342670 18 C 4.742830 3.803043 4.790631 6.021650 5.974710 19 C 3.515199 2.512618 3.644682 4.782593 4.729668 20 H 3.582047 2.704912 3.971594 4.926684 4.809643 21 H 5.548870 4.665544 5.737493 6.929034 6.837394 22 H 6.286730 5.401090 6.073727 7.384829 7.404690 23 H 5.484902 4.685397 4.851958 6.089579 6.248220 24 H 3.472150 2.736240 2.534106 3.652463 3.919883 25 H 2.176924 1.100578 2.072070 2.713323 2.880767 26 H 1.098705 2.187059 3.174154 3.043723 2.066841 27 C 1.516336 2.640939 3.349028 3.482075 2.427513 28 C 2.519711 3.438813 4.461901 4.753410 3.687099 29 C 3.810098 4.681614 5.586224 5.902628 4.826940 30 C 4.325754 5.225173 5.827856 6.061903 5.037421 31 C 3.827101 4.742881 5.032939 5.128591 4.201372 32 C 2.546505 3.520023 3.744915 3.750081 2.821961 33 H 2.745151 3.597021 3.407848 3.190388 2.478702 34 H 4.697151 5.555440 5.624935 5.648555 4.835786 35 H 5.412580 6.277345 6.855748 7.106637 6.094549 36 H 4.671141 5.460126 6.487907 6.863780 5.782994 37 H 2.709340 3.452334 4.697593 5.040707 4.030615 6 7 8 9 10 6 C 0.000000 7 H 1.094291 0.000000 8 H 1.093904 1.778684 0.000000 9 H 1.093031 1.777964 1.781334 0.000000 10 C 2.538438 2.774789 2.801720 3.480789 0.000000 11 H 3.489859 3.779197 3.799929 4.314365 1.094302 12 H 2.794379 3.131129 2.612674 3.796031 1.094338 13 H 2.788925 2.576786 3.161391 3.777220 1.094708 14 C 4.644254 5.026192 5.554605 4.491404 4.483457 15 C 4.712137 5.017776 5.696111 4.278246 5.229208 16 C 6.044912 6.288611 7.038537 5.530131 6.587635 17 C 7.100203 7.360768 8.077367 6.698087 7.240248 18 C 7.058590 7.369037 7.982397 6.838948 6.725273 19 C 5.952467 6.313151 6.824513 5.869312 5.395658 20 H 6.262986 6.645776 7.047018 6.340775 5.265701 21 H 8.046217 8.354202 8.947313 7.876618 7.504832 22 H 8.111855 8.342308 9.098462 7.658003 8.316502 23 H 6.412328 6.599361 7.405485 5.764339 7.288058 24 H 3.953378 4.242013 4.944869 3.380028 4.950906 25 H 4.158416 4.538274 4.864904 4.501191 2.895066 26 H 4.369655 5.185774 4.708861 4.560043 3.501403 27 C 4.280170 5.196478 4.726763 3.936797 4.639366 28 C 5.662162 6.548670 6.110416 5.316108 5.763136 29 C 6.605520 7.508157 7.025481 6.080467 7.034151 30 C 6.447429 7.356907 6.816410 5.743368 7.364781 31 C 5.277433 6.188777 5.609145 4.498333 6.526313 32 C 4.036577 4.982144 4.412517 3.397148 5.131407 33 H 3.141939 4.098884 3.464024 2.426763 4.635444 34 H 5.509651 6.376869 5.769719 4.611511 7.098553 35 H 7.402296 8.297443 7.747365 6.631961 8.433745 36 H 7.647004 8.535944 8.073506 7.147908 7.914884 37 H 6.162387 6.997618 6.625001 5.972088 5.815011 11 12 13 14 15 11 H 0.000000 12 H 1.770139 0.000000 13 H 1.776658 1.780679 0.000000 14 C 4.233781 5.422416 4.864066 0.000000 15 C 5.227004 6.147460 5.501599 1.399691 0.000000 16 C 6.526589 7.527808 6.806507 2.423179 1.394138 17 C 6.977481 8.209867 7.483792 2.806210 2.421335 18 C 6.271835 7.686717 7.031437 2.428891 2.791670 19 C 4.899298 6.336426 5.770011 1.399251 2.412342 20 H 4.575183 6.157102 5.688393 2.155464 3.399066 21 H 6.938373 8.455796 7.811646 3.410459 3.878500 22 H 8.051644 9.292225 8.529726 3.893021 3.405984 23 H 7.348969 8.200999 7.452640 3.405074 2.150333 24 H 5.173682 5.799346 5.187452 2.148312 1.084426 25 H 2.297370 3.812186 3.390045 2.127963 3.380430 26 H 3.036114 3.902096 4.464166 3.222020 4.269146 27 C 4.583484 5.074096 5.495870 3.011859 3.388778 28 C 5.505269 6.218497 6.631117 3.401330 3.859649 29 C 6.855453 7.453292 7.886853 4.398827 4.514202 30 C 7.388500 7.724970 8.178924 4.977520 4.750046 31 C 6.733173 6.838675 7.294342 4.726657 4.384004 32 C 5.352023 5.468262 5.913808 3.812607 3.703167 33 H 5.065144 4.901635 5.346130 4.121894 3.937451 34 H 7.439351 7.350923 7.807272 5.548701 5.016638 35 H 8.474331 8.776597 9.236963 5.924028 5.576116 36 H 7.634355 8.347373 8.772882 5.043015 5.216361 37 H 5.356845 6.305442 6.681941 3.410518 4.182145 16 17 18 19 20 16 C 0.000000 17 C 1.396803 0.000000 18 C 2.413774 1.395284 0.000000 19 C 2.782720 2.416166 1.395616 0.000000 20 H 3.871016 3.400818 2.153748 1.088406 0.000000 21 H 3.401557 2.157580 1.086867 2.153650 2.475953 22 H 2.158379 1.086814 2.156836 3.402415 4.299436 23 H 1.086900 2.156536 3.399828 3.869591 4.957849 24 H 2.157517 3.406388 3.876031 3.392604 4.291021 25 H 4.525110 4.770092 3.983341 2.603230 2.372143 26 H 5.412242 5.713336 4.984089 3.711737 3.463848 27 C 4.400246 4.989395 4.744670 3.827952 4.138935 28 C 4.529910 4.780054 4.420836 3.736474 3.967100 29 C 4.883253 5.126035 5.026522 4.675615 5.046059 30 C 5.111774 5.647085 5.841532 5.533738 6.063888 31 C 5.005967 5.833831 6.097903 5.602648 6.183451 32 C 4.658037 5.527991 5.604894 4.842872 5.336105 33 H 5.030894 6.056703 6.181457 5.330173 5.825884 34 H 5.579181 6.535529 6.954589 6.515602 7.159846 35 H 5.744271 6.232738 6.547188 6.406724 6.972370 36 H 5.379608 5.371862 5.204859 5.043851 5.335387 37 H 4.799691 4.771477 4.114446 3.379481 3.347991 21 22 23 24 25 21 H 0.000000 22 H 2.488617 0.000000 23 H 4.301730 2.486654 0.000000 24 H 4.962825 4.304886 2.482387 0.000000 25 H 4.664363 5.834870 5.477568 3.721627 0.000000 26 H 5.621517 6.745698 6.289375 4.455117 2.273801 27 C 5.570365 5.937968 5.041906 3.381953 3.449684 28 C 5.058868 5.609022 5.227253 4.165519 4.051112 29 C 5.606898 5.762300 5.374405 4.772532 5.379607 30 C 6.550321 6.235820 5.351308 4.731441 6.094534 31 C 6.960287 6.541902 5.179325 4.066150 5.717514 32 C 6.522589 6.402894 5.022842 3.330441 4.488152 33 H 7.160758 6.966996 5.319659 3.304657 4.577947 34 H 7.853420 7.180715 5.562370 4.523279 6.575813 35 H 7.194040 6.674019 5.842042 5.555533 7.151776 36 H 5.596794 5.868003 5.881123 5.618847 6.044187 37 H 4.575851 5.597035 5.640763 4.685681 3.783411 26 27 28 29 30 26 H 0.000000 27 C 2.133351 0.000000 28 C 2.645028 1.400598 0.000000 29 C 4.012176 2.429683 1.394142 0.000000 30 C 4.779089 2.809719 2.417099 1.396372 0.000000 31 C 4.512973 2.425991 2.782411 2.412261 1.395425 32 C 3.357366 1.398315 2.409481 2.788335 2.420956 33 H 3.677830 2.146256 3.389998 3.872332 3.404698 34 H 5.454698 3.407250 3.869491 3.399308 2.155857 35 H 5.843682 3.896568 3.402979 2.158094 1.086850 36 H 4.704301 3.410994 2.151975 1.086894 2.157870 37 H 2.448092 2.156420 1.087875 2.151011 3.400529 31 32 33 34 35 31 C 0.000000 32 C 1.395863 0.000000 33 H 2.157350 1.084301 0.000000 34 H 1.087136 2.152299 2.482073 0.000000 35 H 2.158002 3.406607 4.304152 2.487270 0.000000 36 H 3.399793 3.875192 4.959108 4.301087 2.489020 37 H 3.870256 3.396452 4.289125 4.957316 4.298375 36 37 36 H 0.000000 37 H 2.472143 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 0.936259 0.444777 -1.040554 2 6 0 0.764904 -1.058891 -0.579054 3 8 0 1.712563 -1.172166 0.476000 4 6 0 2.804197 -0.323060 0.151008 5 8 0 2.226139 0.792939 -0.539953 6 6 0 3.439737 0.162828 1.445884 7 1 0 3.885374 -0.676699 1.988170 8 1 0 4.221987 0.895885 1.228310 9 1 0 2.680789 0.627767 2.080349 10 6 0 3.811227 -1.031921 -0.762789 11 1 0 3.332004 -1.376754 -1.684164 12 1 0 4.615269 -0.342589 -1.038312 13 1 0 4.246124 -1.897211 -0.252374 14 6 0 -0.600524 -1.507449 -0.121139 15 6 0 -1.028751 -1.311930 1.197014 16 6 0 -2.303902 -1.716246 1.589622 17 6 0 -3.168778 -2.314940 0.670594 18 6 0 -2.747006 -2.516768 -0.644013 19 6 0 -1.466448 -2.121068 -1.033033 20 1 0 -1.134426 -2.296581 -2.054593 21 1 0 -3.408126 -2.992036 -1.363959 22 1 0 -4.162421 -2.628578 0.979575 23 1 0 -2.623874 -1.563159 2.617014 24 1 0 -0.352203 -0.854345 1.910372 25 1 0 1.071527 -1.693816 -1.424112 26 1 0 0.959032 0.461782 -2.138892 27 6 0 -0.115848 1.430844 -0.571493 28 6 0 -1.285231 1.599678 -1.323631 29 6 0 -2.281093 2.481269 -0.905675 30 6 0 -2.114340 3.218244 0.268597 31 6 0 -0.945336 3.067522 1.015539 32 6 0 0.047890 2.180214 0.597661 33 1 0 0.967862 2.081579 1.163019 34 1 0 -0.801874 3.646505 1.924418 35 1 0 -2.886326 3.910916 0.593383 36 1 0 -3.183099 2.598561 -1.500626 37 1 0 -1.418970 1.033961 -2.243170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4719428 0.3600977 0.2512918 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 1437.3099689294 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= 4.48D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 -0.000006 0.000245 Ang= 0.03 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) = -809.093080629 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 -0.000009362 0.000014509 -0.000001920 2 6 0.000008742 0.000000276 0.000002770 3 8 -0.000001727 0.000000010 -0.000010719 4 6 0.000007718 0.000008108 0.000018882 5 8 -0.000016007 -0.000027461 -0.000005376 6 6 -0.000002775 0.000001173 0.000000140 7 1 -0.000003511 -0.000003173 -0.000000812 8 1 -0.000001253 -0.000001244 0.000002139 9 1 0.000001040 -0.000003231 -0.000000439 10 6 0.000000724 -0.000001403 -0.000004849 11 1 -0.000001265 0.000000694 0.000000308 12 1 -0.000003252 -0.000001568 0.000002337 13 1 -0.000003226 -0.000004369 -0.000000367 14 6 0.000002561 0.000003592 0.000001570 15 6 0.000000265 -0.000004622 -0.000000411 16 6 -0.000000739 0.000001829 -0.000000792 17 6 0.000006451 0.000004700 -0.000000566 18 6 0.000000711 -0.000002534 -0.000001655 19 6 -0.000003226 0.000004490 0.000003076 20 1 0.000000598 0.000002197 0.000001583 21 1 0.000002693 0.000004417 -0.000000322 22 1 0.000003186 0.000001252 -0.000000248 23 1 0.000002269 -0.000001215 -0.000000253 24 1 0.000000408 0.000000342 -0.000001310 25 1 -0.000000879 0.000000670 -0.000002060 26 1 0.000003134 0.000002645 -0.000003008 27 6 0.000001489 -0.000000245 0.000008728 28 6 -0.000003235 0.000003162 -0.000000181 29 6 0.000004001 0.000000464 -0.000000241 30 6 -0.000001971 -0.000000940 -0.000003638 31 6 0.000001987 -0.000003402 -0.000000791 32 6 0.000000317 0.000004588 -0.000001541 33 1 -0.000001834 -0.000002956 -0.000001908 34 1 0.000000326 -0.000002423 -0.000000386 35 1 0.000002761 -0.000000688 0.000002049 36 1 0.000002035 -0.000000101 0.000000970 37 1 0.000000848 0.000002457 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027461 RMS 0.000004859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010211 RMS 0.000002454 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 4 5 6 7 8 9 10 11 DE= -1.73D-07 DEPred=-2.74D-08 R= 6.32D+00 Trust test= 6.32D+00 RLast= 3.14D-03 DXMaxT set to 9.60D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00240 0.00244 0.00344 0.00552 Eigenvalues --- 0.01665 0.01890 0.01958 0.02599 0.02821 Eigenvalues --- 0.02825 0.02826 0.02834 0.02835 0.02844 Eigenvalues --- 0.02853 0.02855 0.02856 0.02863 0.02863 Eigenvalues --- 0.02864 0.02868 0.02881 0.02908 0.04311 Eigenvalues --- 0.04757 0.04921 0.05472 0.05532 0.05577 Eigenvalues --- 0.05608 0.05698 0.05739 0.08033 0.08545 Eigenvalues --- 0.09390 0.10267 0.13907 0.15255 0.15499 Eigenvalues --- 0.15896 0.15974 0.15978 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16016 0.16074 0.16245 0.16929 Eigenvalues --- 0.18385 0.20008 0.21907 0.21993 0.22006 Eigenvalues --- 0.22027 0.22271 0.23567 0.23773 0.24937 Eigenvalues --- 0.25371 0.25939 0.28651 0.29097 0.30804 Eigenvalues --- 0.31680 0.31858 0.31954 0.32135 0.32202 Eigenvalues --- 0.32223 0.32242 0.32426 0.32763 0.33182 Eigenvalues --- 0.33203 0.33225 0.33259 0.33279 0.33358 Eigenvalues --- 0.33385 0.33459 0.33715 0.35280 0.38240 Eigenvalues --- 0.39577 0.41684 0.43671 0.50351 0.50398 Eigenvalues --- 0.50535 0.50740 0.53931 0.55633 0.56255 Eigenvalues --- 0.56474 0.56533 0.56728 0.56915 0.57415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.89453817D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.64788 -0.56843 -0.10524 0.02706 -0.00127 Iteration 1 RMS(Cart)= 0.00106787 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98993 0.00000 -0.00015 -0.00006 -0.00021 2.98972 R2 2.69616 0.00000 0.00004 0.00002 0.00007 2.69623 R3 2.07625 0.00000 0.00000 -0.00001 0.00000 2.07625 R4 2.86546 0.00000 0.00001 0.00002 0.00003 2.86549 R5 2.68848 -0.00001 0.00009 0.00000 0.00009 2.68858 R6 2.85047 0.00000 0.00001 -0.00001 -0.00001 2.85047 R7 2.07979 0.00000 0.00000 0.00000 0.00000 2.07979 R8 2.68465 -0.00001 0.00001 -0.00002 0.00000 2.68465 R9 2.71031 0.00001 0.00001 0.00005 0.00006 2.71037 R10 2.87630 0.00000 0.00003 0.00001 0.00004 2.87634 R11 2.89789 0.00000 -0.00001 0.00000 -0.00001 2.89788 R12 2.06791 0.00000 0.00001 0.00000 0.00000 2.06791 R13 2.06718 0.00000 0.00001 0.00000 0.00001 2.06719 R14 2.06553 0.00000 0.00001 0.00000 0.00000 2.06553 R15 2.06793 0.00000 0.00001 0.00000 0.00000 2.06793 R16 2.06800 0.00000 0.00001 0.00000 0.00000 2.06800 R17 2.06870 0.00000 0.00001 0.00000 0.00000 2.06870 R18 2.64503 -0.00001 0.00004 0.00000 0.00004 2.64507 R19 2.64420 0.00000 -0.00002 0.00000 -0.00002 2.64418 R20 2.63454 0.00000 -0.00002 -0.00001 -0.00003 2.63451 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R22 2.63958 0.00000 0.00003 0.00000 0.00003 2.63961 R23 2.05394 0.00000 0.00001 0.00000 0.00001 2.05395 R24 2.63670 0.00000 -0.00002 0.00000 -0.00003 2.63668 R25 2.05378 0.00000 0.00001 0.00000 0.00001 2.05379 R26 2.63733 -0.00001 0.00003 0.00000 0.00003 2.63736 R27 2.05388 0.00000 0.00001 0.00000 0.00001 2.05389 R28 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R29 2.64675 0.00000 0.00003 0.00001 0.00004 2.64678 R30 2.64243 0.00000 -0.00002 0.00000 -0.00002 2.64241 R31 2.63455 0.00000 -0.00001 -0.00001 -0.00002 2.63452 R32 2.05579 0.00000 0.00001 -0.00001 0.00000 2.05579 R33 2.63876 0.00000 0.00002 0.00000 0.00003 2.63878 R34 2.05393 0.00000 0.00001 0.00000 0.00001 2.05394 R35 2.63697 0.00000 -0.00002 -0.00001 -0.00002 2.63695 R36 2.05385 0.00000 0.00001 0.00000 0.00001 2.05385 R37 2.63780 0.00000 0.00003 0.00000 0.00003 2.63783 R38 2.05439 0.00000 0.00001 0.00000 0.00001 2.05440 R39 2.04903 0.00000 0.00001 -0.00001 0.00000 2.04903 A1 1.80029 -0.00001 0.00001 -0.00005 -0.00003 1.80025 A2 1.88445 0.00000 0.00003 0.00003 0.00006 1.88451 A3 2.04052 0.00000 0.00001 0.00001 0.00003 2.04055 A4 1.90523 0.00000 -0.00005 -0.00008 -0.00013 1.90510 A5 1.93913 0.00001 -0.00001 0.00007 0.00006 1.93919 A6 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A7 1.79244 0.00000 -0.00002 -0.00002 -0.00004 1.79241 A8 2.05918 0.00000 0.00007 0.00002 0.00009 2.05926 A9 1.86934 0.00000 0.00002 0.00001 0.00004 1.86938 A10 1.93281 0.00000 -0.00002 0.00000 -0.00002 1.93279 A11 1.91549 0.00000 -0.00006 -0.00002 -0.00007 1.91542 A12 1.88992 0.00000 0.00000 0.00001 0.00000 1.88992 A13 1.86983 0.00000 -0.00007 0.00001 -0.00006 1.86977 A14 1.83960 0.00000 0.00004 0.00001 0.00004 1.83964 A15 1.89339 0.00000 0.00004 -0.00002 0.00001 1.89340 A16 1.94404 0.00001 -0.00002 0.00002 0.00000 1.94404 A17 1.90683 0.00001 -0.00002 0.00005 0.00003 1.90686 A18 1.91482 -0.00001 0.00000 -0.00005 -0.00005 1.91477 A19 1.96092 0.00000 -0.00003 0.00000 -0.00002 1.96090 A20 1.92148 0.00000 -0.00002 0.00004 0.00002 1.92149 A21 1.92487 0.00000 0.00006 -0.00002 0.00004 1.92491 A22 1.92123 0.00000 -0.00005 0.00001 -0.00004 1.92119 A23 1.91738 0.00000 -0.00001 0.00002 0.00001 1.91739 A24 1.89807 0.00000 0.00000 0.00000 0.00000 1.89807 A25 1.89806 0.00000 0.00000 -0.00001 -0.00001 1.89805 A26 1.90385 0.00000 0.00000 0.00000 0.00001 1.90386 A27 1.93886 0.00000 0.00002 -0.00001 0.00000 1.93886 A28 1.91914 0.00000 0.00000 0.00000 0.00000 1.91914 A29 1.92668 0.00000 -0.00003 0.00002 -0.00001 1.92668 A30 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A31 1.89386 0.00000 0.00000 0.00000 -0.00001 1.89386 A32 1.90012 0.00000 0.00001 0.00000 0.00001 1.90013 A33 2.11917 0.00000 -0.00001 -0.00001 -0.00002 2.11915 A34 2.08605 0.00000 0.00001 0.00001 0.00002 2.08607 A35 2.07792 0.00000 0.00000 0.00001 0.00000 2.07792 A36 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09963 A37 2.08010 0.00000 -0.00003 0.00000 -0.00003 2.08007 A38 2.10337 0.00000 0.00003 0.00001 0.00004 2.10341 A39 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A40 2.08818 0.00000 0.00002 0.00000 0.00002 2.08820 A41 2.09441 0.00000 -0.00002 0.00000 -0.00002 2.09439 A42 2.08833 0.00000 0.00000 0.00000 0.00001 2.08834 A43 2.09756 0.00000 -0.00002 0.00000 -0.00002 2.09754 A44 2.09727 0.00000 0.00002 0.00000 0.00002 2.09729 A45 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A46 2.09842 0.00000 0.00002 0.00000 0.00002 2.09844 A47 2.09148 0.00000 -0.00001 0.00000 -0.00001 2.09147 A48 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A49 2.08703 0.00000 0.00002 0.00000 0.00002 2.08705 A50 2.08956 0.00000 -0.00002 0.00000 -0.00002 2.08954 A51 2.08470 0.00000 -0.00002 -0.00001 -0.00004 2.08466 A52 2.12456 0.00000 0.00003 0.00003 0.00006 2.12462 A53 2.07393 0.00000 0.00000 -0.00002 -0.00002 2.07391 A54 2.10788 0.00000 0.00001 0.00001 0.00001 2.10789 A55 2.08733 0.00000 -0.00001 0.00000 -0.00001 2.08732 A56 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 A57 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A58 2.09087 0.00000 0.00001 0.00000 0.00001 2.09088 A59 2.09725 0.00000 -0.00001 0.00000 -0.00001 2.09725 A60 2.08653 0.00000 0.00000 -0.00001 -0.00001 2.08653 A61 2.09768 0.00000 -0.00001 0.00001 0.00000 2.09768 A62 2.09893 0.00000 0.00001 0.00000 0.00001 2.09894 A63 2.09961 0.00000 0.00000 0.00000 0.00001 2.09961 A64 2.09501 0.00000 0.00001 0.00000 0.00001 2.09502 A65 2.08855 0.00000 -0.00001 0.00000 -0.00001 2.08853 A66 2.10325 0.00000 0.00000 0.00001 0.00001 2.10326 A67 2.07894 0.00000 0.00003 0.00000 0.00003 2.07896 A68 2.10069 0.00000 -0.00003 0.00000 -0.00004 2.10066 D1 0.34808 0.00000 0.00039 0.00046 0.00085 0.34893 D2 2.47846 0.00000 0.00039 0.00045 0.00084 2.47931 D3 -1.66916 0.00000 0.00045 0.00048 0.00094 -1.66822 D4 2.36352 0.00000 0.00035 0.00036 0.00072 2.36424 D5 -1.78928 0.00000 0.00035 0.00035 0.00071 -1.78858 D6 0.34628 0.00000 0.00042 0.00038 0.00080 0.34708 D7 -1.78516 0.00000 0.00039 0.00040 0.00078 -1.78437 D8 0.34523 0.00000 0.00039 0.00039 0.00077 0.34600 D9 2.48079 0.00000 0.00045 0.00042 0.00087 2.48166 D10 -0.00367 -0.00001 -0.00043 -0.00058 -0.00101 -0.00468 D11 -2.00417 -0.00001 -0.00045 -0.00055 -0.00101 -2.00518 D12 2.19622 -0.00001 -0.00042 -0.00055 -0.00097 2.19525 D13 -1.51703 0.00000 0.00038 0.00030 0.00068 -1.51634 D14 1.62365 0.00000 0.00041 0.00035 0.00076 1.62441 D15 2.70679 0.00000 0.00037 0.00029 0.00066 2.70744 D16 -0.43572 0.00000 0.00039 0.00034 0.00074 -0.43499 D17 0.61474 0.00000 0.00043 0.00034 0.00078 0.61552 D18 -2.52777 0.00000 0.00046 0.00039 0.00085 -2.52691 D19 -0.57422 0.00000 -0.00021 -0.00020 -0.00041 -0.57462 D20 -2.78806 0.00000 -0.00027 -0.00021 -0.00047 -2.78854 D21 1.40947 0.00000 -0.00021 -0.00020 -0.00042 1.40905 D22 -1.47842 0.00000 0.00016 0.00011 0.00027 -1.47815 D23 1.65222 0.00000 0.00017 0.00010 0.00027 1.65249 D24 0.57873 0.00000 0.00017 0.00009 0.00026 0.57899 D25 -2.57382 0.00000 0.00018 0.00008 0.00026 -2.57356 D26 2.67969 0.00000 0.00008 0.00008 0.00016 2.67985 D27 -0.47286 0.00000 0.00009 0.00006 0.00016 -0.47270 D28 0.58925 0.00000 -0.00006 -0.00017 -0.00022 0.58902 D29 2.62985 0.00000 -0.00005 -0.00012 -0.00016 2.62968 D30 -1.48630 0.00000 -0.00007 -0.00012 -0.00018 -1.48648 D31 -0.34681 0.00001 0.00031 0.00049 0.00080 -0.34601 D32 -2.37826 0.00001 0.00026 0.00049 0.00075 -2.37751 D33 1.74811 0.00001 0.00031 0.00049 0.00079 1.74890 D34 1.14320 0.00000 0.00016 0.00002 0.00018 1.14337 D35 -3.04558 0.00000 0.00016 0.00001 0.00017 -3.04540 D36 -0.94875 0.00000 0.00013 0.00003 0.00016 -0.94859 D37 3.14014 0.00000 0.00021 0.00004 0.00025 3.14039 D38 -1.04863 0.00000 0.00021 0.00003 0.00025 -1.04839 D39 1.04820 0.00000 0.00018 0.00005 0.00023 1.04843 D40 -1.01375 0.00000 0.00018 0.00001 0.00019 -1.01356 D41 1.08066 0.00000 0.00018 0.00000 0.00018 1.08084 D42 -3.10570 0.00000 0.00014 0.00002 0.00017 -3.10553 D43 1.00816 0.00000 -0.00012 0.00007 -0.00004 1.00811 D44 3.09282 0.00000 -0.00010 0.00006 -0.00004 3.09278 D45 -1.09360 0.00000 -0.00011 0.00007 -0.00003 -1.09363 D46 -1.02188 0.00000 -0.00015 0.00009 -0.00006 -1.02194 D47 1.06278 0.00000 -0.00014 0.00007 -0.00006 1.06272 D48 -3.12363 0.00000 -0.00014 0.00009 -0.00005 -3.12368 D49 3.13656 0.00000 -0.00010 0.00006 -0.00005 3.13651 D50 -1.06196 0.00000 -0.00009 0.00005 -0.00004 -1.06201 D51 1.03481 0.00000 -0.00009 0.00006 -0.00003 1.03477 D52 3.12339 0.00000 0.00005 -0.00002 0.00003 3.12342 D53 -0.03178 0.00000 0.00006 0.00001 0.00007 -0.03171 D54 -0.00730 0.00000 0.00003 0.00000 0.00003 -0.00727 D55 3.12072 0.00000 0.00005 0.00002 0.00007 3.12079 D56 -3.11474 0.00000 -0.00005 0.00003 -0.00002 -3.11476 D57 0.03343 0.00000 -0.00005 0.00002 -0.00003 0.03341 D58 0.01616 0.00000 -0.00004 0.00001 -0.00002 0.01613 D59 -3.11886 0.00000 -0.00004 0.00001 -0.00003 -3.11888 D60 -0.00488 0.00000 0.00000 0.00000 -0.00001 -0.00489 D61 3.13697 0.00000 0.00000 -0.00001 -0.00001 3.13696 D62 -3.13271 0.00000 -0.00002 -0.00003 -0.00005 -3.13276 D63 0.00914 0.00000 -0.00001 -0.00004 -0.00005 0.00909 D64 0.00835 0.00000 -0.00002 0.00001 -0.00002 0.00833 D65 -3.14103 0.00000 -0.00001 0.00000 -0.00001 -3.14104 D66 -3.13351 0.00000 -0.00003 0.00001 -0.00002 -3.13353 D67 0.00030 0.00000 -0.00001 0.00000 -0.00001 0.00029 D68 0.00045 0.00000 0.00001 0.00000 0.00002 0.00046 D69 3.12938 0.00000 0.00003 0.00001 0.00004 3.12942 D70 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D71 -0.00443 0.00000 0.00001 0.00002 0.00003 -0.00440 D72 -0.01280 0.00000 0.00002 -0.00001 0.00000 -0.01280 D73 3.12220 0.00000 0.00001 -0.00001 0.00001 3.12220 D74 3.14139 0.00000 0.00000 -0.00002 -0.00002 3.14138 D75 -0.00679 0.00000 0.00000 -0.00001 -0.00001 -0.00680 D76 3.12175 0.00000 0.00003 0.00002 0.00005 3.12180 D77 -0.01670 0.00000 0.00002 0.00002 0.00005 -0.01666 D78 -0.01895 0.00000 0.00000 -0.00003 -0.00003 -0.01898 D79 3.12578 0.00000 0.00000 -0.00003 -0.00003 3.12575 D80 -3.12626 0.00000 -0.00003 -0.00002 -0.00005 -3.12631 D81 0.04175 0.00000 -0.00002 0.00001 -0.00001 0.04174 D82 0.01443 0.00000 0.00000 0.00003 0.00002 0.01445 D83 -3.10075 0.00000 0.00000 0.00006 0.00007 -3.10068 D84 0.01056 0.00000 -0.00001 0.00001 0.00000 0.01056 D85 -3.13954 0.00000 0.00002 0.00002 0.00004 -3.13950 D86 -3.13418 0.00000 0.00000 0.00001 0.00001 -3.13417 D87 -0.00108 0.00000 0.00002 0.00001 0.00004 -0.00105 D88 0.00261 0.00000 0.00001 0.00001 0.00002 0.00263 D89 3.13478 0.00000 -0.00001 0.00002 0.00000 3.13478 D90 -3.13045 0.00000 -0.00002 0.00000 -0.00002 -3.13047 D91 0.00172 0.00000 -0.00004 0.00001 -0.00003 0.00169 D92 -0.00708 0.00000 -0.00001 -0.00001 -0.00002 -0.00709 D93 3.12832 0.00000 0.00001 -0.00001 0.00000 3.12832 D94 -3.13924 0.00000 0.00001 -0.00002 0.00000 -3.13925 D95 -0.00384 0.00000 0.00003 -0.00002 0.00001 -0.00383 D96 -0.00155 0.00000 0.00000 -0.00001 0.00000 -0.00156 D97 3.11329 0.00000 0.00000 -0.00005 -0.00005 3.11325 D98 -3.13698 0.00000 -0.00001 -0.00001 -0.00002 -3.13700 D99 -0.02213 0.00000 -0.00002 -0.00004 -0.00006 -0.02219 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003410 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-2.134915D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054971 0.053216 -0.090067 2 6 0 -0.102598 -0.031568 1.481873 3 8 0 1.246620 -0.099168 1.928205 4 6 0 1.980284 -0.804990 0.937339 5 8 0 1.371021 -0.451245 -0.311974 6 6 0 3.417919 -0.305297 0.953979 7 1 0 3.899142 -0.565508 1.901709 8 1 0 3.983299 -0.760868 0.135787 9 1 0 3.434632 0.781458 0.838197 10 6 0 1.887454 -2.321248 1.146977 11 1 0 0.846035 -2.657156 1.136469 12 1 0 2.418161 -2.842504 0.344342 13 1 0 2.333390 -2.601620 2.106625 14 6 0 -0.841123 1.082860 2.180376 15 6 0 -0.192513 2.265121 2.555554 16 6 0 -0.902651 3.289063 3.180711 17 6 0 -2.269123 3.148036 3.433635 18 6 0 -2.921256 1.970567 3.066125 19 6 0 -2.206939 0.942108 2.449834 20 1 0 -2.715152 0.017942 2.181005 21 1 0 -3.981829 1.846280 3.268670 22 1 0 -2.820058 3.948291 3.920700 23 1 0 -0.387426 4.200868 3.471423 24 1 0 0.870076 2.368493 2.365291 25 1 0 -0.616010 -0.979108 1.705146 26 1 0 -0.674937 -0.632798 -0.541472 27 6 0 -0.120516 1.419089 -0.724823 28 6 0 -1.403304 1.851596 -1.084161 29 6 0 -1.599410 3.111484 -1.647920 30 6 0 -0.508868 3.954241 -1.872352 31 6 0 0.774339 3.524734 -1.531649 32 6 0 0.967334 2.264895 -0.962408 33 1 0 1.966561 1.919625 -0.721492 34 1 0 1.630384 4.169470 -1.714331 35 1 0 -0.658179 4.934423 -2.317549 36 1 0 -2.602026 3.431786 -1.919050 37 1 0 -2.256775 1.197648 -0.918598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582091 0.000000 3 O 2.348760 1.422733 0.000000 4 C 2.344976 2.287596 1.420656 0.000000 5 O 1.426784 2.359145 2.271087 1.434267 0.000000 6 C 3.539490 3.570383 2.388753 1.522092 2.411168 7 H 4.373517 4.058975 2.693334 2.160874 3.362268 8 H 4.018147 4.363299 3.337667 2.157893 2.668399 9 H 3.579682 3.686098 2.598272 2.154478 2.664759 10 C 3.244434 3.052064 2.441029 1.533494 2.427376 11 H 3.078358 2.812992 2.707511 2.180985 2.690658 12 H 3.762788 3.943294 3.377428 2.166759 2.691723 13 H 4.130956 3.595764 2.734075 2.172508 3.376372 14 C 2.649162 1.508401 2.412354 3.615170 3.668632 15 C 3.457323 2.536859 2.838051 4.094539 4.248058 16 C 4.699547 3.814804 4.203362 5.486830 5.599852 17 C 5.234099 4.314288 5.017081 6.317861 6.343110 18 C 4.742964 3.803056 4.790601 6.021673 5.974978 19 C 3.515318 2.512618 3.644644 4.782555 4.729780 20 H 3.582261 2.704936 3.971557 4.926566 4.809563 21 H 5.549049 4.665554 5.737447 6.929006 6.837590 22 H 6.286784 5.401087 6.073700 7.384945 7.405173 23 H 5.484792 4.685397 4.852004 6.089848 6.248870 24 H 3.471842 2.736204 2.534203 3.652753 3.920410 25 H 2.176855 1.100580 2.072062 2.713041 2.880226 26 H 1.098702 2.187002 3.174342 3.044131 2.066779 27 C 1.516351 2.640877 3.348541 3.481763 2.427607 28 C 2.519714 3.438411 4.461158 4.753165 3.687306 29 C 3.810103 4.681327 5.585413 5.902249 4.827136 30 C 4.325789 5.225185 5.827187 6.061397 5.037566 31 C 3.827152 4.743165 5.032525 5.128033 4.201434 32 C 2.546549 3.520370 3.744655 3.749574 2.821957 33 H 2.745243 3.597692 3.408040 3.189896 2.478588 34 H 4.697203 5.555868 5.624644 5.647924 4.835792 35 H 5.412619 6.277367 6.855051 7.106099 6.094703 36 H 4.671140 5.459692 6.486994 6.863439 5.783228 37 H 2.709309 3.451625 4.696786 5.040609 4.030849 6 7 8 9 10 6 C 0.000000 7 H 1.094293 0.000000 8 H 1.093910 1.778688 0.000000 9 H 1.093033 1.777961 1.781344 0.000000 10 C 2.538430 2.774730 2.801759 3.480789 0.000000 11 H 3.489861 3.779159 3.799960 4.314379 1.094303 12 H 2.794386 3.131039 2.612730 3.796078 1.094341 13 H 2.788887 2.576688 3.161450 3.777149 1.094710 14 C 4.644401 5.026419 5.554703 4.491588 4.483413 15 C 4.712463 5.018129 5.696428 4.278639 5.229257 16 C 6.045253 6.288942 7.038893 5.530595 6.587591 17 C 7.100468 7.361026 8.077630 6.698492 7.240096 18 C 7.058743 7.369218 7.982512 6.839222 6.725065 19 C 5.952531 6.313286 6.824514 5.869456 5.395460 20 H 6.262958 6.645849 7.046894 6.340815 5.265454 21 H 8.046325 8.354341 8.947371 7.876861 7.504555 22 H 8.112139 8.342563 9.098759 7.658446 8.316329 23 H 6.412776 6.599774 7.405980 5.764926 7.288081 24 H 3.953790 4.242466 4.945275 3.380479 4.951062 25 H 4.158228 4.538315 4.864582 4.500988 2.894862 26 H 4.369794 5.186122 4.708954 4.559843 3.502509 27 C 4.279299 5.195666 4.725903 3.935566 4.639580 28 C 5.661306 6.547805 6.109724 5.314723 5.763652 29 C 6.604382 7.506944 7.024483 6.078764 7.034504 30 C 6.446043 7.355422 6.815016 5.741500 7.364813 31 C 5.275984 6.187280 5.607509 4.496542 6.526069 32 C 4.035318 4.980949 4.411045 3.395633 5.131163 33 H 3.140688 4.097797 3.462253 2.425548 4.634915 34 H 5.508058 6.375189 5.767788 4.609700 7.098070 35 H 7.400820 8.295816 7.745871 6.630004 8.433738 36 H 7.645903 8.534738 8.072621 7.146180 7.915387 37 H 6.161781 6.997012 6.624654 5.970901 5.815829 11 12 13 14 15 11 H 0.000000 12 H 1.770142 0.000000 13 H 1.776657 1.780689 0.000000 14 C 4.233670 5.422401 4.863986 0.000000 15 C 5.226968 6.147594 5.501535 1.399712 0.000000 16 C 6.526435 7.527875 6.806304 2.423177 1.394122 17 C 6.977208 8.209807 7.483489 2.806206 2.421336 18 C 6.271513 7.686555 7.031133 2.428895 2.791681 19 C 4.899008 6.336240 5.769782 1.399240 2.412354 20 H 4.574851 6.156817 5.688182 2.155467 3.399089 21 H 6.937974 8.455546 7.811284 3.410459 3.878515 22 H 8.051342 9.292157 8.529374 3.893021 3.405977 23 H 7.348872 8.201161 7.452473 3.405087 2.150331 24 H 5.173754 5.799594 5.187506 2.148313 1.084428 25 H 2.297132 3.811854 3.390087 2.127964 3.380468 26 H 3.037576 3.903169 4.465278 3.221732 4.268752 27 C 4.584147 5.074364 5.495894 3.012060 3.388484 28 C 5.506321 6.219227 6.631374 3.400619 3.858049 29 C 6.856401 7.453855 7.886892 4.398427 4.512747 30 C 7.389137 7.725088 8.178631 4.977934 4.749691 31 C 6.733481 6.838364 7.293825 4.727748 4.384821 32 C 5.352251 5.467908 5.913378 3.813766 3.704227 33 H 5.065029 4.900797 5.345508 4.123603 3.939543 34 H 7.439429 7.350273 7.806509 5.550158 5.018110 35 H 8.474961 8.776681 9.236597 5.924469 5.575765 36 H 7.635479 8.348170 8.773048 5.042175 5.214302 37 H 5.358194 6.306574 6.682516 3.408942 4.179762 16 17 18 19 20 16 C 0.000000 17 C 1.396819 0.000000 18 C 2.413779 1.395269 0.000000 19 C 2.782723 2.416164 1.395633 0.000000 20 H 3.871021 3.400810 2.153754 1.088408 0.000000 21 H 3.401573 2.157579 1.086870 2.153660 2.475945 22 H 2.158382 1.086817 2.156834 3.402425 4.299440 23 H 1.086903 2.156540 3.399824 3.869597 4.957857 24 H 2.157527 3.406408 3.876044 3.392602 4.291028 25 H 4.525123 4.770091 3.983341 2.603207 2.372119 26 H 5.411793 5.712933 4.983795 3.711506 3.463788 27 C 4.400197 4.989843 4.745478 3.828723 4.139951 28 C 4.528367 4.779213 4.420770 3.736592 3.967940 29 C 4.881873 5.125626 5.027046 4.676202 5.047331 30 C 5.111847 5.648182 5.843213 5.535132 6.065628 31 C 5.007412 5.835975 6.100195 5.604479 6.185300 32 C 4.659528 5.529898 5.606856 4.844499 5.337654 33 H 5.033382 6.059298 6.183801 5.332068 5.827463 34 H 5.581472 6.538428 6.957397 6.517760 7.161880 35 H 5.744374 6.233974 6.549038 6.408211 6.974232 36 H 5.377342 5.370528 5.204713 5.043980 5.336439 37 H 4.797083 4.769287 4.113023 3.378479 3.348037 21 22 23 24 25 21 H 0.000000 22 H 2.488636 0.000000 23 H 4.301735 2.486633 0.000000 24 H 4.962841 4.304899 2.482426 0.000000 25 H 4.664350 5.834875 5.477603 3.721650 0.000000 26 H 5.621258 6.745287 6.288904 4.454671 2.273916 27 C 5.571375 5.938457 5.041628 3.381042 3.449871 28 C 5.059245 5.608205 5.225365 4.163431 4.051289 29 C 5.607987 5.761923 5.372461 4.770352 5.379876 30 C 6.552486 6.237074 5.350842 4.730085 6.094908 31 C 6.962859 6.544249 5.180500 4.065981 5.717911 32 C 6.524682 6.404912 5.024164 3.330731 4.488471 33 H 7.163108 6.969731 5.322205 3.306356 4.578307 34 H 7.856491 7.183936 5.564584 4.523815 6.576243 35 H 7.196466 6.675472 5.841541 5.554147 7.152181 36 H 5.597332 5.866599 5.878192 5.616197 6.044422 37 H 4.574904 5.594831 5.637915 4.683162 3.783438 26 27 28 29 30 26 H 0.000000 27 C 2.133364 0.000000 28 C 2.645230 1.400618 0.000000 29 C 4.012297 2.429699 1.394130 0.000000 30 C 4.779095 2.809740 2.417101 1.396385 0.000000 31 C 4.512863 2.426000 2.782403 2.412256 1.395412 32 C 3.357211 1.398303 2.409473 2.788335 2.420963 33 H 3.677606 2.146261 3.390007 3.872331 3.404687 34 H 5.454529 3.407253 3.869486 3.399311 2.155852 35 H 5.843687 3.896592 3.402981 2.158107 1.086853 36 H 4.704491 3.411015 2.151970 1.086897 2.157881 37 H 2.448462 2.156430 1.087876 2.151002 3.400534 31 32 33 34 35 31 C 0.000000 32 C 1.395879 0.000000 33 H 2.157342 1.084301 0.000000 34 H 1.087139 2.152309 2.482045 0.000000 35 H 2.158001 3.406623 4.304145 2.487277 0.000000 36 H 3.399789 3.875194 4.959110 4.301092 2.489028 37 H 3.870248 3.396442 4.289135 4.957311 4.298379 36 37 36 H 0.000000 37 H 2.472140 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 0.936261 0.443712 -1.040973 2 6 0 0.764149 -1.059506 -0.578670 3 8 0 1.711551 -1.172530 0.476709 4 6 0 2.803813 -0.324465 0.151113 5 8 0 2.226701 0.791199 -0.541242 6 6 0 3.439366 0.162368 1.445651 7 1 0 3.884504 -0.676828 1.988862 8 1 0 4.222018 0.894823 1.227464 9 1 0 2.680542 0.628316 2.079528 10 6 0 3.810623 -1.034931 -0.761671 11 1 0 3.331410 -1.380466 -1.682790 12 1 0 4.615160 -0.346393 -1.037746 13 1 0 4.244853 -1.899943 -0.250213 14 6 0 -0.601533 -1.507319 -0.120794 15 6 0 -1.030073 -1.310605 1.197103 16 6 0 -2.305420 -1.714271 1.589682 17 6 0 -3.170209 -2.313497 0.670894 18 6 0 -2.748150 -2.516486 -0.643426 19 6 0 -1.467369 -2.121430 -1.032424 20 1 0 -1.135138 -2.297850 -2.053761 21 1 0 -3.409202 -2.992139 -1.363184 22 1 0 -4.164012 -2.626629 0.979884 23 1 0 -2.625654 -1.560275 2.616859 24 1 0 -0.353591 -0.852568 1.910235 25 1 0 1.070778 -1.695091 -1.423233 26 1 0 0.958572 0.460209 -2.139325 27 6 0 -0.114946 1.430751 -0.571891 28 6 0 -1.284954 1.599367 -1.323144 29 6 0 -2.280009 2.481863 -0.905212 30 6 0 -2.111835 3.220001 0.268142 31 6 0 -0.942221 3.069517 1.014153 32 6 0 0.050213 2.181288 0.596299 33 1 0 0.970665 2.082879 1.160914 34 1 0 -0.797642 3.649384 1.922295 35 1 0 -2.883203 3.913378 0.592902 36 1 0 -3.182518 2.598940 -1.499447 37 1 0 -1.419795 1.032751 -2.241968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4718798 0.3601473 0.2512676 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 1437.3047391485 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= 4.48D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000199 -0.000008 0.000287 Ang= 0.04 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) = -809.093080824 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.000008895 0.000003831 -0.000023603 2 6 0.000028709 -0.000004242 0.000032351 3 8 -0.000016424 0.000002113 -0.000023222 4 6 0.000014350 0.000012000 0.000023068 5 8 -0.000030226 -0.000022426 0.000000723 6 6 -0.000006413 -0.000000635 -0.000003625 7 1 -0.000005860 -0.000003561 -0.000001019 8 1 -0.000001469 0.000000856 0.000005001 9 1 0.000001847 -0.000005479 0.000000332 10 6 -0.000000114 -0.000003869 -0.000003934 11 1 0.000000350 0.000001879 -0.000001915 12 1 -0.000003912 -0.000001963 0.000004082 13 1 -0.000002874 -0.000003385 -0.000002449 14 6 0.000010243 0.000013911 0.000000032 15 6 -0.000000036 -0.000021783 -0.000009791 16 6 -0.000009231 0.000009004 0.000005026 17 6 0.000015989 0.000013043 0.000000946 18 6 -0.000000901 -0.000013127 -0.000007460 19 6 -0.000012430 0.000007882 0.000007713 20 1 0.000002651 0.000002759 0.000001715 21 1 0.000005089 0.000005164 0.000000491 22 1 0.000003063 -0.000000838 -0.000001585 23 1 0.000002275 -0.000003492 -0.000001669 24 1 -0.000000470 0.000002666 0.000001909 25 1 -0.000004887 0.000002741 -0.000007152 26 1 0.000000791 0.000006502 -0.000001384 27 6 -0.000013208 0.000003723 0.000010547 28 6 0.000001453 -0.000004597 0.000000418 29 6 0.000006694 0.000007274 -0.000001253 30 6 -0.000009613 -0.000001899 -0.000005130 31 6 0.000006844 -0.000006367 0.000002292 32 6 0.000005824 0.000009188 -0.000004697 33 1 -0.000004033 -0.000003424 -0.000000213 34 1 -0.000001342 -0.000004051 -0.000000799 35 1 0.000003351 -0.000002381 0.000003332 36 1 0.000003809 -0.000001661 0.000000561 37 1 0.000001214 0.000004644 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032351 RMS 0.000009026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023429 RMS 0.000004130 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 4 5 6 7 8 9 10 11 12 DE= -1.95D-07 DEPred=-2.13D-08 R= 9.15D+00 Trust test= 9.15D+00 RLast= 3.96D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00213 0.00243 0.00280 0.00547 Eigenvalues --- 0.01557 0.01886 0.01960 0.02598 0.02821 Eigenvalues --- 0.02825 0.02831 0.02835 0.02840 0.02845 Eigenvalues --- 0.02852 0.02854 0.02860 0.02863 0.02864 Eigenvalues --- 0.02866 0.02869 0.02892 0.02896 0.04291 Eigenvalues --- 0.04687 0.04917 0.05473 0.05560 0.05584 Eigenvalues --- 0.05617 0.05708 0.06030 0.08054 0.08603 Eigenvalues --- 0.09413 0.10296 0.14016 0.15080 0.15477 Eigenvalues --- 0.15897 0.15974 0.15989 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16019 0.16099 0.16255 0.16992 Eigenvalues --- 0.18685 0.20037 0.21973 0.21995 0.22006 Eigenvalues --- 0.22039 0.22867 0.23605 0.23772 0.25093 Eigenvalues --- 0.25370 0.26644 0.28628 0.29300 0.31084 Eigenvalues --- 0.31673 0.31864 0.31960 0.32134 0.32204 Eigenvalues --- 0.32229 0.32243 0.32452 0.32741 0.33183 Eigenvalues --- 0.33203 0.33225 0.33259 0.33279 0.33357 Eigenvalues --- 0.33388 0.33452 0.33729 0.35537 0.38335 Eigenvalues --- 0.39289 0.41687 0.47592 0.50375 0.50409 Eigenvalues --- 0.50558 0.50896 0.55137 0.55950 0.56373 Eigenvalues --- 0.56480 0.56688 0.56812 0.56904 0.62444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.38507999D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.37031 -3.03894 0.38314 0.27050 0.01500 Iteration 1 RMS(Cart)= 0.00222377 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98972 0.00001 -0.00028 -0.00005 -0.00033 2.98939 R2 2.69623 -0.00001 0.00011 -0.00003 0.00008 2.69631 R3 2.07625 0.00000 -0.00002 0.00000 -0.00003 2.07622 R4 2.86549 0.00000 0.00003 0.00001 0.00004 2.86553 R5 2.68858 -0.00002 0.00007 -0.00002 0.00005 2.68863 R6 2.85047 -0.00001 -0.00002 0.00000 -0.00002 2.85044 R7 2.07979 0.00000 0.00000 0.00001 0.00001 2.07980 R8 2.68465 -0.00001 -0.00003 -0.00001 -0.00004 2.68461 R9 2.71037 0.00001 0.00013 0.00003 0.00016 2.71054 R10 2.87634 -0.00001 0.00004 0.00000 0.00004 2.87638 R11 2.89788 0.00000 -0.00001 -0.00002 -0.00003 2.89786 R12 2.06791 0.00000 0.00000 0.00001 0.00001 2.06792 R13 2.06719 -0.00001 0.00000 0.00000 0.00000 2.06720 R14 2.06553 0.00000 0.00000 -0.00001 -0.00001 2.06553 R15 2.06793 0.00000 0.00000 0.00000 -0.00001 2.06793 R16 2.06800 0.00000 0.00000 0.00000 0.00000 2.06801 R17 2.06870 0.00000 0.00001 0.00000 0.00000 2.06870 R18 2.64507 -0.00002 0.00003 0.00000 0.00002 2.64509 R19 2.64418 0.00000 -0.00002 0.00001 -0.00002 2.64417 R20 2.63451 0.00000 -0.00004 0.00001 -0.00003 2.63448 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R22 2.63961 -0.00001 0.00002 0.00000 0.00002 2.63962 R23 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R24 2.63668 0.00001 -0.00003 0.00001 -0.00002 2.63665 R25 2.05379 0.00000 0.00000 0.00000 0.00000 2.05379 R26 2.63736 -0.00001 0.00002 0.00000 0.00002 2.63738 R27 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R28 2.05679 0.00000 0.00000 0.00000 0.00000 2.05680 R29 2.64678 -0.00001 0.00004 0.00000 0.00005 2.64683 R30 2.64241 0.00000 -0.00002 0.00000 -0.00003 2.64238 R31 2.63452 0.00000 -0.00003 0.00000 -0.00003 2.63449 R32 2.05579 0.00000 -0.00001 0.00000 0.00000 2.05578 R33 2.63878 -0.00001 0.00002 0.00000 0.00002 2.63880 R34 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R35 2.63695 0.00000 -0.00003 0.00000 -0.00003 2.63692 R36 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R37 2.63783 -0.00001 0.00002 0.00001 0.00003 2.63785 R38 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R39 2.04903 0.00000 -0.00001 0.00000 -0.00001 2.04903 A1 1.80025 -0.00001 -0.00011 -0.00001 -0.00011 1.80014 A2 1.88451 0.00000 0.00010 0.00002 0.00012 1.88463 A3 2.04055 0.00000 0.00002 -0.00002 0.00000 2.04055 A4 1.90510 0.00000 -0.00022 0.00000 -0.00022 1.90489 A5 1.93919 0.00001 0.00016 0.00006 0.00021 1.93940 A6 1.88973 0.00000 0.00002 -0.00005 -0.00003 1.88970 A7 1.79241 0.00000 -0.00006 -0.00004 -0.00011 1.79230 A8 2.05926 -0.00001 0.00008 0.00001 0.00009 2.05935 A9 1.86938 0.00000 0.00004 -0.00006 -0.00002 1.86936 A10 1.93279 0.00000 -0.00002 0.00003 0.00000 1.93279 A11 1.91542 0.00000 -0.00006 0.00006 0.00000 1.91541 A12 1.88992 0.00000 0.00002 0.00001 0.00003 1.88995 A13 1.86977 0.00001 -0.00005 -0.00001 -0.00006 1.86971 A14 1.83964 0.00000 0.00007 0.00003 0.00010 1.83974 A15 1.89340 -0.00001 -0.00004 0.00002 -0.00002 1.89338 A16 1.94404 0.00001 0.00004 -0.00001 0.00003 1.94407 A17 1.90686 0.00001 0.00011 0.00006 0.00018 1.90704 A18 1.91477 -0.00001 -0.00014 -0.00007 -0.00021 1.91456 A19 1.96090 0.00000 -0.00002 -0.00003 -0.00005 1.96085 A20 1.92149 0.00000 0.00007 0.00000 0.00007 1.92156 A21 1.92491 -0.00001 -0.00001 -0.00001 -0.00002 1.92489 A22 1.92119 0.00001 -0.00002 0.00001 0.00000 1.92119 A23 1.91739 0.00000 0.00004 0.00001 0.00006 1.91744 A24 1.89807 0.00000 -0.00001 0.00000 -0.00001 1.89805 A25 1.89805 0.00000 -0.00002 -0.00002 -0.00004 1.89801 A26 1.90386 0.00000 0.00001 0.00001 0.00001 1.90387 A27 1.93886 0.00000 -0.00003 -0.00001 -0.00004 1.93882 A28 1.91914 0.00000 0.00000 0.00001 0.00002 1.91916 A29 1.92668 0.00000 0.00004 -0.00004 0.00001 1.92669 A30 1.88417 0.00000 0.00000 -0.00001 -0.00001 1.88415 A31 1.89386 0.00000 -0.00001 0.00004 0.00003 1.89389 A32 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A33 2.11915 0.00000 -0.00003 0.00000 -0.00003 2.11912 A34 2.08607 0.00000 0.00002 0.00000 0.00002 2.08608 A35 2.07792 0.00000 0.00001 0.00000 0.00001 2.07794 A36 2.09963 0.00000 -0.00001 0.00000 -0.00001 2.09961 A37 2.08007 0.00000 -0.00004 0.00002 -0.00001 2.08006 A38 2.10341 0.00000 0.00005 -0.00002 0.00003 2.10344 A39 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A40 2.08820 0.00000 0.00002 0.00000 0.00001 2.08822 A41 2.09439 0.00000 -0.00002 0.00000 -0.00002 2.09438 A42 2.08834 0.00000 0.00001 0.00000 0.00001 2.08835 A43 2.09754 0.00000 -0.00002 0.00001 -0.00002 2.09752 A44 2.09729 0.00000 0.00001 -0.00001 0.00001 2.09729 A45 2.09321 0.00000 -0.00001 0.00000 -0.00001 2.09320 A46 2.09844 0.00000 0.00002 0.00000 0.00001 2.09845 A47 2.09147 0.00000 -0.00001 0.00000 0.00000 2.09146 A48 2.10657 0.00000 -0.00001 0.00000 -0.00001 2.10657 A49 2.08705 0.00000 0.00002 -0.00001 0.00001 2.08706 A50 2.08954 0.00000 -0.00001 0.00001 0.00000 2.08954 A51 2.08466 0.00000 -0.00005 -0.00001 -0.00006 2.08460 A52 2.12462 0.00000 0.00009 0.00000 0.00009 2.12471 A53 2.07391 0.00000 -0.00004 0.00001 -0.00003 2.07388 A54 2.10789 0.00000 0.00002 -0.00001 0.00001 2.10790 A55 2.08732 0.00000 -0.00001 0.00001 0.00000 2.08732 A56 2.08797 0.00000 -0.00001 0.00000 -0.00001 2.08796 A57 2.09503 0.00000 0.00001 0.00000 0.00001 2.09504 A58 2.09088 0.00000 -0.00001 0.00000 -0.00001 2.09086 A59 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A60 2.08653 0.00000 -0.00002 0.00000 -0.00002 2.08651 A61 2.09768 0.00000 0.00001 0.00000 0.00001 2.09768 A62 2.09894 0.00000 0.00001 0.00000 0.00001 2.09895 A63 2.09961 0.00000 0.00001 0.00000 0.00001 2.09962 A64 2.09502 0.00000 0.00000 0.00001 0.00001 2.09503 A65 2.08853 0.00000 -0.00001 0.00000 -0.00002 2.08852 A66 2.10326 0.00000 0.00002 0.00000 0.00002 2.10327 A67 2.07896 0.00000 0.00002 0.00001 0.00003 2.07899 A68 2.10066 0.00000 -0.00004 -0.00001 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-1.04839 0.00000 0.00025 0.00022 0.00047 -1.04792 D39 1.04843 0.00000 0.00027 0.00025 0.00052 1.04895 D40 -1.01356 0.00000 0.00016 0.00016 0.00031 -1.01325 D41 1.08084 0.00000 0.00013 0.00016 0.00028 1.08113 D42 -3.10553 0.00000 0.00015 0.00018 0.00034 -3.10519 D43 1.00811 0.00000 0.00006 0.00001 0.00008 1.00819 D44 3.09278 0.00000 0.00005 0.00000 0.00005 3.09283 D45 -1.09363 0.00000 0.00007 -0.00001 0.00006 -1.09357 D46 -1.02194 0.00000 0.00005 0.00003 0.00007 -1.02187 D47 1.06272 0.00000 0.00003 0.00002 0.00004 1.06277 D48 -3.12368 0.00000 0.00005 0.00000 0.00006 -3.12362 D49 3.13651 0.00000 0.00002 0.00002 0.00004 3.13655 D50 -1.06201 0.00000 0.00000 0.00000 0.00001 -1.06200 D51 1.03477 0.00000 0.00003 -0.00001 0.00002 1.03479 D52 3.12342 0.00000 -0.00001 0.00000 -0.00002 3.12340 D53 -0.03171 0.00000 0.00007 -0.00001 0.00006 -0.03165 D54 -0.00727 0.00000 0.00003 -0.00002 0.00001 -0.00726 D55 3.12079 0.00000 0.00011 -0.00003 0.00009 3.12087 D56 -3.11476 0.00000 0.00004 -0.00001 0.00003 -3.11474 D57 0.03341 0.00000 0.00002 0.00000 0.00002 0.03343 D58 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D59 -3.11888 0.00000 -0.00002 0.00001 0.00000 -3.11889 D60 -0.00489 0.00000 -0.00003 0.00001 -0.00001 -0.00490 D61 3.13696 0.00000 -0.00003 0.00002 -0.00001 3.13695 D62 -3.13276 0.00000 -0.00011 0.00002 -0.00009 -3.13285 D63 0.00909 0.00000 -0.00012 0.00003 -0.00009 0.00900 D64 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D65 -3.14104 0.00000 -0.00001 0.00000 -0.00001 -3.14105 D66 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13352 D67 0.00029 0.00000 0.00000 0.00000 -0.00001 0.00028 D68 0.00046 0.00000 0.00003 -0.00002 0.00001 0.00048 D69 3.12942 0.00000 0.00006 -0.00002 0.00004 3.12946 D70 -3.13335 0.00000 0.00004 -0.00002 0.00002 -3.13333 D71 -0.00440 0.00000 0.00007 -0.00002 0.00004 -0.00435 D72 -0.01280 0.00000 -0.00003 0.00001 -0.00001 -0.01282 D73 3.12220 0.00000 -0.00001 0.00000 -0.00001 3.12220 D74 3.14138 0.00000 -0.00006 0.00002 -0.00004 3.14134 D75 -0.00680 0.00000 -0.00004 0.00001 -0.00003 -0.00683 D76 3.12180 0.00000 0.00007 0.00010 0.00017 3.12197 D77 -0.01666 0.00000 0.00005 0.00014 0.00019 -0.01646 D78 -0.01898 0.00000 -0.00005 -0.00002 -0.00008 -0.01905 D79 3.12575 0.00000 -0.00008 0.00002 -0.00006 3.12570 D80 -3.12631 0.00000 -0.00008 -0.00009 -0.00017 -3.12648 D81 0.04174 0.00000 0.00002 -0.00011 -0.00010 0.04165 D82 0.01445 0.00000 0.00005 0.00003 0.00008 0.01453 D83 -3.10068 0.00000 0.00015 0.00001 0.00016 -3.10053 D84 0.01056 0.00000 0.00001 0.00000 0.00002 0.01058 D85 -3.13950 0.00000 0.00006 -0.00001 0.00005 -3.13945 D86 -3.13417 0.00000 0.00004 -0.00004 0.00000 -3.13417 D87 -0.00105 0.00000 0.00009 -0.00005 0.00003 -0.00102 D88 0.00263 0.00000 0.00003 0.00000 0.00004 0.00266 D89 3.13478 0.00000 0.00006 -0.00001 0.00005 3.13483 D90 -3.13047 0.00000 -0.00001 0.00002 0.00000 -3.13047 D91 0.00169 0.00000 0.00001 0.00000 0.00002 0.00170 D92 -0.00709 0.00000 -0.00004 0.00001 -0.00003 -0.00713 D93 3.12832 0.00000 -0.00001 -0.00002 -0.00002 3.12830 D94 -3.13925 0.00000 -0.00006 0.00002 -0.00004 -3.13929 D95 -0.00383 0.00000 -0.00003 0.00000 -0.00004 -0.00387 D96 -0.00156 0.00000 0.00000 -0.00002 -0.00003 -0.00158 D97 3.11325 0.00000 -0.00010 0.00000 -0.00010 3.11314 D98 -3.13700 0.00000 -0.00004 0.00000 -0.00003 -3.13703 D99 -0.02219 0.00000 -0.00014 0.00002 -0.00011 -0.02230 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007044 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-1.751377D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054030 0.053078 -0.090085 2 6 0 -0.102997 -0.031578 1.481740 3 8 0 1.246471 -0.098226 1.927546 4 6 0 1.979880 -0.804744 0.937016 5 8 0 1.369374 -0.453165 -0.312403 6 6 0 3.417227 -0.304110 0.952096 7 1 0 3.899336 -0.563186 1.899691 8 1 0 3.982272 -0.760069 0.133884 9 1 0 3.433217 0.782551 0.835368 10 6 0 1.888240 -2.320802 1.148510 11 1 0 0.847039 -2.657403 1.139067 12 1 0 2.418762 -2.842660 0.346141 13 1 0 2.335003 -2.599734 2.108193 14 6 0 -0.841992 1.082410 2.180421 15 6 0 -0.194056 2.265258 2.554956 16 6 0 -0.904617 3.288786 3.180278 17 6 0 -2.270847 3.146774 3.434002 18 6 0 -2.922300 1.968743 3.067129 19 6 0 -2.207542 0.940676 2.450675 20 1 0 -2.715207 0.016062 2.182346 21 1 0 -3.982672 1.843708 3.270265 22 1 0 -2.822101 3.946727 3.921206 23 1 0 -0.389938 4.201054 3.470505 24 1 0 0.868331 2.369406 2.363987 25 1 0 -0.615669 -0.979462 1.705281 26 1 0 -0.676748 -0.632084 -0.541344 27 6 0 -0.120135 1.419195 -0.724729 28 6 0 -1.402766 1.853654 -1.082360 29 6 0 -1.597692 3.113695 -1.646147 30 6 0 -0.506145 3.954685 -1.872370 31 6 0 0.776860 3.523215 -1.533448 32 6 0 0.968688 2.263201 -0.964165 33 1 0 1.967741 1.916402 -0.724739 34 1 0 1.633673 4.166530 -1.717542 35 1 0 -0.654556 4.935008 -2.317558 36 1 0 -2.600200 3.435514 -1.915881 37 1 0 -2.257036 1.201106 -0.915406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581916 0.000000 3 O 2.348541 1.422761 0.000000 4 C 2.345142 2.287550 1.420635 0.000000 5 O 1.426828 2.358933 2.271223 1.434354 0.000000 6 C 3.539042 3.570263 2.388739 1.522113 2.411406 7 H 4.373256 4.059059 2.693447 2.160881 3.362465 8 H 4.017767 4.363122 3.337644 2.157913 2.668444 9 H 3.578757 3.685840 2.598169 2.154536 2.665299 10 C 3.245574 3.052313 2.441026 1.533479 2.427252 11 H 3.079997 2.813352 2.707514 2.180940 2.690402 12 H 3.763980 3.943480 3.377428 2.166761 2.691575 13 H 4.131910 3.596069 2.734059 2.172501 3.376312 14 C 2.649072 1.508389 2.412370 3.615297 3.669102 15 C 3.457099 2.536836 2.838102 4.094953 4.249222 16 C 4.699371 3.814766 4.203376 5.487215 5.601076 17 C 5.234042 4.314257 5.017067 6.318078 6.343999 18 C 4.743028 3.803053 4.790580 6.021709 5.975395 19 C 3.515395 2.512612 3.644610 4.782484 4.729875 20 H 3.582456 2.704951 3.971508 4.926298 4.809132 21 H 5.549169 4.665554 5.737415 6.928951 6.837802 22 H 6.286739 5.401058 6.073681 7.385180 7.406143 23 H 5.484580 4.685369 4.852047 6.090370 6.250386 24 H 3.471446 2.736158 2.534300 3.653356 3.921864 25 H 2.176689 1.100585 2.072086 2.712495 2.878963 26 H 1.098689 2.186932 3.174774 3.045165 2.066650 27 C 1.516372 2.640747 3.347348 3.481000 2.427836 28 C 2.519711 3.437748 4.459577 4.752605 3.687684 29 C 3.810104 4.680869 5.583635 5.901348 4.827510 30 C 4.325839 5.225216 5.825557 6.060127 5.037879 31 C 3.827222 4.743633 5.031287 5.126565 4.201622 32 C 2.546617 3.520933 3.743727 3.748237 2.822054 33 H 2.745369 3.598768 3.407869 3.188449 2.478490 34 H 4.697273 5.556576 5.623587 5.646246 4.835892 35 H 5.412668 6.277408 6.853339 7.104734 6.095027 36 H 4.671118 5.458991 6.485070 6.862648 5.783640 37 H 2.709271 3.450464 4.695232 5.040472 4.031263 6 7 8 9 10 6 C 0.000000 7 H 1.094296 0.000000 8 H 1.093913 1.778684 0.000000 9 H 1.093030 1.777937 1.781352 0.000000 10 C 2.538390 2.774525 2.801842 3.480777 0.000000 11 H 3.489816 3.778996 3.799994 4.314376 1.094299 12 H 2.794342 3.130753 2.612815 3.796132 1.094342 13 H 2.788846 2.576459 3.161608 3.777038 1.094711 14 C 4.644585 5.026628 5.554869 4.491826 4.483399 15 C 4.712980 5.018499 5.697009 4.279313 5.229340 16 C 6.045828 6.289321 7.039561 5.531421 6.587534 17 C 7.100890 7.361323 8.078099 6.699164 7.239880 18 C 7.058954 7.369416 7.982697 6.839620 6.724774 19 C 5.952584 6.313410 6.824503 5.869615 5.395211 20 H 6.262809 6.645871 7.046616 6.340739 5.265119 21 H 8.046461 8.354499 8.947450 7.877194 7.504172 22 H 8.112610 8.342874 9.099298 7.659204 8.316073 23 H 6.413532 6.600251 7.406888 5.765988 7.288097 24 H 3.954491 4.242954 4.946069 3.381335 4.951328 25 H 4.157840 4.538320 4.863998 4.500546 2.894607 26 H 4.370191 5.186901 4.709435 4.559423 3.505216 27 C 4.277202 5.193608 4.723997 3.932623 4.640062 28 C 5.659267 6.545688 6.108145 5.311467 5.764858 29 C 6.601642 7.503981 7.022147 6.074717 7.035310 30 C 6.442655 7.351726 6.811743 5.736973 7.364818 31 C 5.272370 6.183444 5.603676 4.492077 6.525381 32 C 4.032182 4.977834 4.407670 3.391835 5.130502 33 H 3.137429 4.094759 3.458187 2.422224 4.633495 34 H 5.504058 6.370857 5.763251 4.605108 7.096797 35 H 7.397190 8.291759 7.742328 6.625234 8.433636 36 H 7.643266 8.531832 8.070526 7.142108 7.916550 37 H 6.160398 6.995600 6.623909 5.968197 5.817809 11 12 13 14 15 11 H 0.000000 12 H 1.770131 0.000000 13 H 1.776674 1.780690 0.000000 14 C 4.233609 5.422479 4.863816 0.000000 15 C 5.226970 6.147886 5.501262 1.399723 0.000000 16 C 6.526255 7.528068 6.805819 2.423165 1.394107 17 C 6.976848 8.209788 7.482912 2.806187 2.421332 18 C 6.271089 7.686372 7.030631 2.428892 2.791694 19 C 4.898668 6.336038 5.769446 1.399232 2.412367 20 H 4.574433 6.156425 5.687926 2.155466 3.399106 21 H 6.937442 8.455228 7.810736 3.410455 3.878528 22 H 8.050926 9.292120 8.528709 3.893003 3.405964 23 H 7.348751 8.201484 7.451974 3.405085 2.150326 24 H 5.173943 5.800100 5.187380 2.148315 1.084427 25 H 2.296867 3.811369 3.390293 2.127979 3.380519 26 H 3.040991 3.905951 4.467924 3.220994 4.267863 27 C 4.585609 5.075053 5.495903 3.012375 3.387864 28 C 5.508720 6.220937 6.631985 3.399269 3.854928 29 C 6.858549 7.455151 7.886979 4.397707 4.509912 30 C 7.390506 7.725333 8.177862 4.978743 4.748977 31 C 6.734040 6.837621 7.292453 4.729803 4.386363 32 C 5.352637 5.467122 5.912220 3.815921 3.706237 33 H 5.064527 4.898864 5.343769 4.126754 3.943535 34 H 7.439427 7.348734 7.804514 5.552912 5.020923 35 H 8.476305 8.776827 9.235642 5.925323 5.575035 36 H 7.638049 8.349981 8.773461 5.040643 5.210318 37 H 5.361365 6.309249 6.683963 3.405963 4.175131 16 17 18 19 20 16 C 0.000000 17 C 1.396828 0.000000 18 C 2.413785 1.395257 0.000000 19 C 2.782725 2.416156 1.395642 0.000000 20 H 3.871024 3.400802 2.153762 1.088409 0.000000 21 H 3.401584 2.157577 1.086870 2.153667 2.475949 22 H 2.158380 1.086818 2.156828 3.402424 4.299440 23 H 1.086903 2.156538 3.399820 3.869600 4.957861 24 H 2.157530 3.406416 3.876057 3.392606 4.291033 25 H 4.525157 4.770106 3.983351 2.603190 2.372071 26 H 5.410694 5.711768 4.982759 3.710671 3.463221 27 C 4.399984 4.990504 4.746822 3.830070 4.141771 28 C 4.525244 4.777369 4.420462 3.736781 3.969578 29 C 4.879076 5.124660 5.027969 4.677379 5.049904 30 C 5.111893 5.650175 5.846402 5.537845 6.069055 31 C 5.010142 5.840015 6.104545 5.607976 6.188843 32 C 4.662349 5.533458 5.610510 4.847539 5.340529 33 H 5.038158 6.064204 6.188174 5.335568 5.830303 34 H 5.585874 6.543973 6.962774 6.521893 7.165770 35 H 5.744456 6.236234 6.552575 6.411123 6.977926 36 H 5.372836 5.367783 5.204378 5.044324 5.338665 37 H 4.791875 4.764784 4.110040 3.376503 3.348181 21 22 23 24 25 21 H 0.000000 22 H 2.488642 0.000000 23 H 4.301734 2.486610 0.000000 24 H 4.962855 4.304899 2.482449 0.000000 25 H 4.664351 5.834895 5.477655 3.721701 0.000000 26 H 5.620235 6.744064 6.287798 4.453893 2.274143 27 C 5.573094 5.939170 5.040983 3.379369 3.450226 28 C 5.059779 5.606348 5.221559 4.159470 4.051791 29 C 5.610000 5.760949 5.368533 4.766174 5.380555 30 C 6.556612 6.239330 5.349814 4.727475 6.095686 31 C 6.967750 6.548673 5.182704 4.065667 5.718618 32 C 6.528578 6.408681 5.026672 3.331359 4.488985 33 H 7.167479 6.974927 5.327134 3.309705 4.578758 34 H 7.862382 7.190112 5.568843 4.524852 6.576966 35 H 7.201129 6.678107 5.840409 5.551429 7.153020 36 H 5.598320 5.863630 5.872347 5.611111 6.045096 37 H 4.572811 5.590219 5.632224 4.678383 3.783776 26 27 28 29 30 26 H 0.000000 27 C 2.133353 0.000000 28 C 2.645504 1.400642 0.000000 29 C 4.012428 2.429715 1.394114 0.000000 30 C 4.779036 2.809768 2.417101 1.396394 0.000000 31 C 4.512621 2.426010 2.782388 2.412241 1.395399 32 C 3.356919 1.398288 2.409459 2.788323 2.420969 33 H 3.677191 2.146262 3.390007 3.872314 3.404669 34 H 5.454189 3.407252 3.869472 3.399306 2.155846 35 H 5.843623 3.896620 3.402980 2.158119 1.086853 36 H 4.704718 3.411027 2.151949 1.086898 2.157892 37 H 2.449044 2.156448 1.087874 2.150979 3.400529 31 32 33 34 35 31 C 0.000000 32 C 1.395893 0.000000 33 H 2.157326 1.084298 0.000000 34 H 1.087140 2.152311 2.482003 0.000000 35 H 2.157995 3.406633 4.304126 2.487282 0.000000 36 H 3.399777 3.875183 4.959094 4.301094 2.489048 37 H 3.870231 3.396427 4.289142 4.957295 4.298371 36 37 36 H 0.000000 37 H 2.472102 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 0.936225 0.441363 -1.041979 2 6 0 0.762604 -1.060928 -0.577824 3 8 0 1.709402 -1.173214 0.478213 4 6 0 2.802974 -0.327369 0.151332 5 8 0 2.227900 0.787409 -0.544320 6 6 0 3.438359 0.161620 1.445166 7 1 0 3.882301 -0.676880 1.990435 8 1 0 4.221935 0.892737 1.225800 9 1 0 2.679735 0.629752 2.077665 10 6 0 3.809466 -1.041272 -0.759092 11 1 0 3.330403 -1.388272 -1.679734 12 1 0 4.615109 -0.354451 -1.036221 13 1 0 4.242197 -1.905675 -0.245337 14 6 0 -0.603639 -1.507080 -0.120039 15 6 0 -1.032780 -1.307959 1.197312 16 6 0 -2.308619 -1.710104 1.589800 17 6 0 -3.173315 -2.310180 0.671466 18 6 0 -2.750675 -2.515550 -0.642285 19 6 0 -1.469383 -2.122021 -1.031185 20 1 0 -1.136701 -2.300300 -2.052054 21 1 0 -3.411666 -2.991845 -1.361674 22 1 0 -4.167507 -2.622125 0.980408 23 1 0 -2.629341 -1.554266 2.616548 24 1 0 -0.356390 -0.849192 1.910062 25 1 0 1.069211 -1.697878 -1.421372 26 1 0 0.957330 0.456715 -2.140358 27 6 0 -0.113069 1.430400 -0.572756 28 6 0 -1.284301 1.598811 -1.322190 29 6 0 -2.277588 2.483254 -0.904225 30 6 0 -2.106426 3.223614 0.267307 31 6 0 -0.935583 3.073385 1.011414 32 6 0 0.055100 2.183195 0.593532 33 1 0 0.976528 2.085048 1.156595 34 1 0 -0.788648 3.654958 1.918087 35 1 0 -2.876442 3.918478 0.592099 36 1 0 -3.181079 2.600087 -1.497015 37 1 0 -1.421487 1.030472 -2.239600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4717793 0.3602501 0.2512299 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 1437.3094290455 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= 4.48D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000409 -0.000012 0.000613 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) = -809.093081240 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000030065 -0.000009958 -0.000036997 2 6 0.000035627 -0.000004019 0.000046514 3 8 -0.000027811 0.000001476 -0.000025771 4 6 0.000016530 0.000006176 0.000016698 5 8 -0.000040304 -0.000006148 0.000008099 6 6 -0.000007465 -0.000002712 -0.000004349 7 1 -0.000005420 -0.000002702 -0.000001684 8 1 -0.000002923 0.000000722 0.000005098 9 1 0.000002863 -0.000005046 0.000001003 10 6 -0.000002320 -0.000007908 0.000001223 11 1 0.000000953 0.000001691 -0.000002919 12 1 -0.000004256 -0.000001960 0.000003976 13 1 -0.000002649 -0.000001671 -0.000003150 14 6 0.000016344 0.000017101 -0.000001348 15 6 0.000001699 -0.000030769 -0.000016643 16 6 -0.000014469 0.000014525 0.000010383 17 6 0.000020501 0.000018242 0.000002901 18 6 -0.000002902 -0.000017686 -0.000010919 19 6 -0.000018223 0.000008145 0.000010010 20 1 0.000003325 0.000003425 0.000001319 21 1 0.000005733 0.000005098 0.000001998 22 1 0.000002520 -0.000001187 -0.000002274 23 1 0.000002693 -0.000003766 -0.000003121 24 1 -0.000000665 0.000003750 0.000004374 25 1 -0.000004705 0.000002501 -0.000005959 26 1 -0.000001778 0.000006523 0.000000785 27 6 -0.000025025 0.000008172 0.000004778 28 6 0.000006972 -0.000011619 0.000001086 29 6 0.000005261 0.000012760 -0.000001742 30 6 -0.000011953 -0.000000813 -0.000004800 31 6 0.000010075 -0.000005365 0.000004431 32 6 0.000009692 0.000007845 -0.000005680 33 1 -0.000005344 -0.000001630 0.000000055 34 1 -0.000001803 -0.000004189 -0.000001618 35 1 0.000003288 -0.000003140 0.000002067 36 1 0.000004481 -0.000001547 -0.000000261 37 1 0.000001392 0.000005685 0.000002437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046514 RMS 0.000011984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033486 RMS 0.000005051 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 4 5 6 7 8 9 10 11 12 13 DE= -4.15D-07 DEPred=-1.75D-08 R= 2.37D+01 Trust test= 2.37D+01 RLast= 8.72D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00209 0.00245 0.00271 0.00544 Eigenvalues --- 0.01473 0.01878 0.01959 0.02607 0.02817 Eigenvalues --- 0.02825 0.02827 0.02835 0.02842 0.02845 Eigenvalues --- 0.02851 0.02854 0.02860 0.02863 0.02864 Eigenvalues --- 0.02867 0.02869 0.02873 0.02916 0.04279 Eigenvalues --- 0.04638 0.04916 0.05474 0.05564 0.05589 Eigenvalues --- 0.05620 0.05717 0.06002 0.07956 0.08579 Eigenvalues --- 0.09416 0.10280 0.13992 0.14724 0.15461 Eigenvalues --- 0.15882 0.15945 0.15991 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16017 0.16118 0.16196 0.16510 Eigenvalues --- 0.18772 0.20061 0.21981 0.21993 0.22006 Eigenvalues --- 0.22040 0.22611 0.23585 0.23674 0.24939 Eigenvalues --- 0.25403 0.26736 0.28657 0.29325 0.31240 Eigenvalues --- 0.31674 0.31887 0.32034 0.32127 0.32208 Eigenvalues --- 0.32231 0.32246 0.32494 0.32734 0.33183 Eigenvalues --- 0.33203 0.33225 0.33259 0.33280 0.33356 Eigenvalues --- 0.33393 0.33439 0.33765 0.35511 0.38327 Eigenvalues --- 0.38776 0.41655 0.48529 0.50384 0.50423 Eigenvalues --- 0.50572 0.50784 0.54974 0.56014 0.56367 Eigenvalues --- 0.56410 0.56482 0.56743 0.56873 0.64324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.68368898D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.12013 -1.65147 0.17845 0.37756 -0.02468 Iteration 1 RMS(Cart)= 0.00202846 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98939 0.00002 -0.00020 0.00002 -0.00018 2.98921 R2 2.69631 -0.00002 0.00004 -0.00006 -0.00001 2.69630 R3 2.07622 0.00000 -0.00003 0.00000 -0.00003 2.07619 R4 2.86553 0.00001 0.00003 0.00004 0.00007 2.86560 R5 2.68863 -0.00003 -0.00003 -0.00003 -0.00006 2.68857 R6 2.85044 -0.00001 -0.00002 -0.00001 -0.00003 2.85041 R7 2.07980 0.00000 0.00001 0.00000 0.00001 2.07981 R8 2.68461 -0.00001 -0.00005 -0.00001 -0.00005 2.68456 R9 2.71054 0.00001 0.00015 0.00003 0.00018 2.71071 R10 2.87638 -0.00001 0.00002 -0.00001 0.00001 2.87639 R11 2.89786 0.00000 -0.00002 0.00002 0.00000 2.89785 R12 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 R13 2.06720 -0.00001 -0.00001 0.00000 -0.00001 2.06718 R14 2.06553 0.00000 -0.00001 0.00001 -0.00001 2.06552 R15 2.06793 0.00000 -0.00001 -0.00001 -0.00002 2.06791 R16 2.06801 0.00000 0.00000 0.00000 0.00000 2.06800 R17 2.06870 0.00000 0.00000 0.00000 -0.00001 2.06870 R18 2.64509 -0.00002 -0.00001 -0.00001 -0.00002 2.64507 R19 2.64417 0.00001 0.00000 0.00001 0.00001 2.64418 R20 2.63448 0.00001 0.00000 0.00001 0.00001 2.63449 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R22 2.63962 -0.00001 -0.00001 0.00000 -0.00001 2.63961 R23 2.05395 0.00000 -0.00001 0.00000 -0.00001 2.05394 R24 2.63665 0.00001 0.00000 0.00001 0.00001 2.63667 R25 2.05379 0.00000 -0.00001 0.00000 -0.00001 2.05378 R26 2.63738 -0.00001 -0.00001 0.00000 -0.00001 2.63737 R27 2.05389 0.00000 -0.00001 0.00000 -0.00001 2.05388 R28 2.05680 0.00000 0.00000 0.00000 0.00000 2.05679 R29 2.64683 -0.00001 0.00002 0.00000 0.00002 2.64685 R30 2.64238 0.00001 -0.00001 0.00000 -0.00001 2.64237 R31 2.63449 0.00000 -0.00002 0.00000 -0.00001 2.63448 R32 2.05578 0.00000 -0.00001 0.00000 -0.00001 2.05577 R33 2.63880 -0.00001 -0.00001 0.00000 0.00000 2.63880 R34 2.05394 0.00000 0.00000 0.00000 -0.00001 2.05393 R35 2.63692 0.00001 -0.00001 0.00000 -0.00001 2.63691 R36 2.05385 0.00000 -0.00001 0.00000 -0.00001 2.05385 R37 2.63785 -0.00001 0.00000 0.00001 0.00001 2.63787 R38 2.05440 0.00000 -0.00001 0.00000 -0.00001 2.05439 R39 2.04903 0.00000 -0.00001 0.00000 -0.00002 2.04901 A1 1.80014 -0.00001 -0.00012 -0.00002 -0.00014 1.80000 A2 1.88463 0.00000 0.00009 -0.00001 0.00008 1.88471 A3 2.04055 0.00000 -0.00001 0.00000 -0.00001 2.04054 A4 1.90489 0.00000 -0.00016 0.00000 -0.00016 1.90472 A5 1.93940 0.00001 0.00022 0.00004 0.00026 1.93966 A6 1.88970 0.00000 -0.00004 -0.00001 -0.00005 1.88965 A7 1.79230 0.00000 -0.00009 -0.00001 -0.00010 1.79220 A8 2.05935 -0.00001 0.00002 0.00002 0.00004 2.05940 A9 1.86936 0.00000 -0.00006 0.00000 -0.00006 1.86930 A10 1.93279 0.00000 0.00004 0.00000 0.00003 1.93283 A11 1.91541 0.00000 0.00006 -0.00002 0.00004 1.91545 A12 1.88995 0.00000 0.00003 0.00001 0.00004 1.88999 A13 1.86971 0.00001 0.00000 -0.00001 -0.00001 1.86970 A14 1.83974 0.00000 0.00006 0.00000 0.00006 1.83980 A15 1.89338 0.00000 -0.00004 -0.00002 -0.00005 1.89333 A16 1.94407 0.00001 0.00004 0.00000 0.00004 1.94411 A17 1.90704 0.00001 0.00020 0.00000 0.00020 1.90723 A18 1.91456 0.00000 -0.00021 0.00001 -0.00020 1.91436 A19 1.96085 0.00000 -0.00004 0.00000 -0.00004 1.96081 A20 1.92156 0.00000 0.00008 0.00002 0.00010 1.92167 A21 1.92489 -0.00001 -0.00006 0.00001 -0.00006 1.92483 A22 1.92119 0.00000 0.00004 -0.00002 0.00002 1.92121 A23 1.91744 0.00001 0.00006 0.00002 0.00009 1.91753 A24 1.89805 0.00000 -0.00001 0.00000 -0.00001 1.89804 A25 1.89801 0.00000 -0.00004 -0.00001 -0.00005 1.89796 A26 1.90387 0.00000 0.00001 0.00001 0.00002 1.90389 A27 1.93882 0.00000 -0.00005 0.00000 -0.00005 1.93877 A28 1.91916 0.00000 0.00002 0.00000 0.00002 1.91918 A29 1.92669 0.00000 0.00002 -0.00001 0.00001 1.92670 A30 1.88415 0.00000 -0.00002 -0.00001 -0.00002 1.88413 A31 1.89389 0.00000 0.00004 0.00001 0.00005 1.89394 A32 1.90013 0.00000 -0.00001 0.00000 -0.00001 1.90012 A33 2.11912 0.00000 -0.00002 0.00000 -0.00002 2.11909 A34 2.08608 0.00000 0.00000 0.00000 0.00001 2.08609 A35 2.07794 0.00000 0.00001 0.00000 0.00001 2.07795 A36 2.09961 0.00000 -0.00001 0.00000 -0.00001 2.09960 A37 2.08006 0.00001 0.00001 0.00002 0.00003 2.08009 A38 2.10344 -0.00001 0.00000 -0.00002 -0.00002 2.10341 A39 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A40 2.08822 0.00000 0.00000 -0.00001 -0.00001 2.08821 A41 2.09438 0.00000 0.00000 0.00001 0.00001 2.09438 A42 2.08835 0.00000 0.00001 0.00000 0.00001 2.08836 A43 2.09752 0.00000 0.00000 0.00001 0.00001 2.09753 A44 2.09729 0.00000 -0.00001 -0.00001 -0.00002 2.09728 A45 2.09320 0.00000 -0.00001 0.00000 -0.00001 2.09319 A46 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A47 2.09146 0.00000 0.00001 0.00000 0.00001 2.09148 A48 2.10657 0.00000 -0.00001 0.00000 -0.00001 2.10656 A49 2.08706 0.00000 -0.00001 -0.00001 -0.00001 2.08705 A50 2.08954 0.00000 0.00001 0.00001 0.00002 2.08956 A51 2.08460 0.00000 -0.00003 0.00000 -0.00004 2.08456 A52 2.12471 0.00000 0.00006 0.00001 0.00006 2.12477 A53 2.07388 0.00000 -0.00003 0.00000 -0.00003 2.07385 A54 2.10790 0.00000 0.00001 0.00000 0.00001 2.10791 A55 2.08732 0.00000 0.00001 0.00000 0.00001 2.08732 A56 2.08796 0.00000 -0.00002 0.00000 -0.00002 2.08794 A57 2.09504 0.00000 0.00001 0.00000 0.00001 2.09505 A58 2.09086 0.00000 -0.00002 0.00000 -0.00002 2.09085 A59 2.09725 0.00000 0.00001 0.00000 0.00000 2.09725 A60 2.08651 0.00000 -0.00001 0.00000 -0.00002 2.08649 A61 2.09768 0.00000 0.00001 0.00000 0.00001 2.09770 A62 2.09895 0.00000 0.00000 0.00000 0.00000 2.09896 A63 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 A64 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A65 2.08852 0.00000 -0.00001 0.00000 -0.00001 2.08851 A66 2.10327 0.00000 0.00001 0.00000 0.00002 2.10329 A67 2.07899 0.00000 0.00000 0.00001 0.00001 2.07900 A68 2.10061 0.00000 -0.00002 -0.00001 -0.00003 2.10059 D1 0.35094 0.00000 0.00162 0.00019 0.00181 0.35275 D2 2.48129 0.00000 0.00161 0.00020 0.00180 2.48309 D3 -1.66616 0.00000 0.00162 0.00022 0.00184 -1.66432 D4 2.36599 0.00000 0.00142 0.00018 0.00160 2.36759 D5 -1.78684 0.00000 0.00141 0.00018 0.00159 -1.78525 D6 0.34890 0.00000 0.00142 0.00020 0.00162 0.35052 D7 -1.78255 0.00000 0.00143 0.00016 0.00159 -1.78097 D8 0.34780 0.00000 0.00142 0.00016 0.00158 0.34938 D9 2.48354 -0.00001 0.00143 0.00018 0.00161 2.48515 D10 -0.00713 0.00000 -0.00201 -0.00023 -0.00224 -0.00937 D11 -2.00763 0.00000 -0.00199 -0.00021 -0.00220 -2.00982 D12 2.19285 -0.00001 -0.00197 -0.00022 -0.00219 2.19066 D13 -1.51529 0.00000 0.00058 0.00044 0.00103 -1.51427 D14 1.62572 0.00000 0.00082 0.00049 0.00131 1.62702 D15 2.70848 0.00000 0.00057 0.00044 0.00101 2.70949 D16 -0.43370 0.00000 0.00081 0.00048 0.00129 -0.43241 D17 0.61671 0.00000 0.00066 0.00042 0.00109 0.61780 D18 -2.52546 0.00000 0.00090 0.00047 0.00137 -2.52410 D19 -0.57551 0.00000 -0.00070 -0.00009 -0.00079 -0.57631 D20 -2.78947 0.00000 -0.00069 -0.00011 -0.00080 -2.79027 D21 1.40808 0.00000 -0.00079 -0.00010 -0.00089 1.40719 D22 -1.47783 0.00000 0.00008 0.00027 0.00035 -1.47749 D23 1.65277 0.00000 0.00005 0.00026 0.00032 1.65309 D24 0.57923 0.00000 0.00000 0.00027 0.00027 0.57950 D25 -2.57335 0.00000 -0.00003 0.00026 0.00024 -2.57311 D26 2.68010 0.00000 0.00011 0.00025 0.00036 2.68046 D27 -0.47248 0.00000 0.00009 0.00024 0.00033 -0.47215 D28 0.58839 0.00000 -0.00055 -0.00005 -0.00060 0.58778 D29 2.62930 0.00000 -0.00031 -0.00006 -0.00037 2.62893 D30 -1.48693 0.00000 -0.00036 -0.00007 -0.00043 -1.48736 D31 -0.34399 0.00000 0.00169 0.00019 0.00187 -0.34211 D32 -2.37560 0.00001 0.00160 0.00020 0.00181 -2.37380 D33 1.75090 0.00001 0.00166 0.00020 0.00186 1.75276 D34 1.14367 0.00000 0.00019 0.00010 0.00029 1.14396 D35 -3.04513 0.00000 0.00015 0.00009 0.00025 -3.04488 D36 -0.94827 0.00000 0.00024 0.00010 0.00034 -0.94793 D37 3.14089 0.00000 0.00034 0.00010 0.00044 3.14133 D38 -1.04792 0.00000 0.00031 0.00009 0.00040 -1.04752 D39 1.04895 0.00000 0.00039 0.00009 0.00049 1.04944 D40 -1.01325 0.00000 0.00019 0.00011 0.00030 -1.01295 D41 1.08113 0.00000 0.00016 0.00010 0.00026 1.08139 D42 -3.10519 0.00000 0.00024 0.00011 0.00035 -3.10484 D43 1.00819 0.00000 0.00016 0.00009 0.00025 1.00844 D44 3.09283 0.00000 0.00012 0.00008 0.00020 3.09302 D45 -1.09357 0.00000 0.00013 0.00007 0.00020 -1.09336 D46 -1.02187 0.00000 0.00019 0.00007 0.00027 -1.02160 D47 1.06277 0.00000 0.00015 0.00006 0.00022 1.06298 D48 -3.12362 0.00000 0.00016 0.00006 0.00022 -3.12340 D49 3.13655 0.00000 0.00012 0.00007 0.00018 3.13673 D50 -1.06200 0.00000 0.00007 0.00006 0.00013 -1.06187 D51 1.03479 0.00000 0.00008 0.00006 0.00014 1.03493 D52 3.12340 0.00000 -0.00004 -0.00001 -0.00006 3.12334 D53 -0.03165 0.00000 0.00001 -0.00003 -0.00002 -0.03167 D54 -0.00726 0.00000 -0.00002 -0.00001 -0.00002 -0.00728 D55 3.12087 0.00000 0.00004 -0.00002 0.00002 3.12089 D56 -3.11474 0.00000 0.00006 0.00001 0.00007 -3.11467 D57 0.03343 0.00000 0.00006 0.00000 0.00006 0.03349 D58 0.01613 0.00000 0.00003 0.00001 0.00004 0.01617 D59 -3.11889 0.00000 0.00003 0.00000 0.00002 -3.11886 D60 -0.00490 0.00000 -0.00001 0.00000 0.00000 -0.00491 D61 3.13695 0.00000 -0.00001 0.00002 0.00001 3.13696 D62 -3.13285 0.00000 -0.00006 0.00002 -0.00004 -3.13289 D63 0.00900 0.00000 -0.00007 0.00004 -0.00003 0.00897 D64 0.00833 0.00000 0.00002 0.00000 0.00002 0.00835 D65 -3.14105 0.00000 0.00000 0.00001 0.00001 -3.14104 D66 -3.13352 0.00000 0.00002 -0.00002 0.00000 -3.13352 D67 0.00028 0.00000 0.00000 -0.00001 0.00000 0.00028 D68 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D69 3.12946 0.00000 0.00001 -0.00003 -0.00002 3.12944 D70 -3.13333 0.00000 0.00002 -0.00001 0.00000 -3.13333 D71 -0.00435 0.00000 0.00003 -0.00004 -0.00001 -0.00436 D72 -0.01282 0.00000 -0.00002 0.00000 -0.00002 -0.01284 D73 3.12220 0.00000 -0.00002 0.00001 -0.00001 3.12218 D74 3.14134 0.00000 -0.00003 0.00002 -0.00001 3.14133 D75 -0.00683 0.00000 -0.00003 0.00003 0.00000 -0.00683 D76 3.12197 0.00000 0.00016 0.00005 0.00020 3.12217 D77 -0.01646 0.00000 0.00018 0.00010 0.00028 -0.01619 D78 -0.01905 0.00000 -0.00007 0.00000 -0.00007 -0.01913 D79 3.12570 0.00000 -0.00005 0.00005 0.00000 3.12570 D80 -3.12648 0.00000 -0.00016 -0.00005 -0.00020 -3.12669 D81 0.04165 0.00000 -0.00010 -0.00005 -0.00015 0.04149 D82 0.01453 0.00000 0.00008 0.00000 0.00008 0.01461 D83 -3.10053 0.00000 0.00014 -0.00001 0.00013 -3.10040 D84 0.01058 0.00000 0.00002 0.00001 0.00003 0.01061 D85 -3.13945 0.00000 0.00003 -0.00001 0.00002 -3.13943 D86 -3.13417 0.00000 0.00000 -0.00004 -0.00004 -3.13422 D87 -0.00102 0.00000 0.00000 -0.00006 -0.00005 -0.00107 D88 0.00266 0.00000 0.00003 -0.00002 0.00001 0.00267 D89 3.13483 0.00000 0.00006 -0.00002 0.00003 3.13486 D90 -3.13047 0.00000 0.00002 0.00000 0.00002 -3.13045 D91 0.00170 0.00000 0.00005 -0.00001 0.00004 0.00175 D92 -0.00713 0.00000 -0.00002 0.00002 0.00000 -0.00713 D93 3.12830 0.00000 -0.00003 0.00000 -0.00003 3.12827 D94 -3.13929 0.00000 -0.00005 0.00002 -0.00003 -3.13932 D95 -0.00387 0.00000 -0.00006 0.00000 -0.00006 -0.00392 D96 -0.00158 0.00000 -0.00003 -0.00001 -0.00004 -0.00162 D97 3.11314 0.00000 -0.00009 0.00000 -0.00009 3.11305 D98 -3.13703 0.00000 -0.00002 0.00001 -0.00001 -3.13704 D99 -0.02230 0.00000 -0.00008 0.00002 -0.00006 -0.02236 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006512 0.001800 NO RMS Displacement 0.002028 0.001200 NO Predicted change in Energy=-1.798536D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053216 0.052965 -0.090125 2 6 0 -0.103332 -0.031621 1.481657 3 8 0 1.246308 -0.097454 1.926959 4 6 0 1.979513 -0.804558 0.936736 5 8 0 1.367869 -0.454904 -0.312772 6 6 0 3.416568 -0.303033 0.950492 7 1 0 3.899408 -0.561134 1.897981 8 1 0 3.981376 -0.759275 0.132282 9 1 0 3.431908 0.783551 0.832993 10 6 0 1.888978 -2.320454 1.149847 11 1 0 0.847991 -2.657712 1.141150 12 1 0 2.419490 -2.842809 0.347798 13 1 0 2.336334 -2.598104 2.109622 14 6 0 -0.842744 1.081977 2.180481 15 6 0 -0.195441 2.265361 2.554376 16 6 0 -0.906405 3.288556 3.179794 17 6 0 -2.272400 3.145654 3.434242 18 6 0 -2.923223 1.967066 3.068019 19 6 0 -2.208057 0.939338 2.451485 20 1 0 -2.715187 0.014286 2.183665 21 1 0 -3.983398 1.841348 3.271739 22 1 0 -2.823975 3.945344 3.921508 23 1 0 -0.392216 4.201255 3.469514 24 1 0 0.866766 2.370240 2.362820 25 1 0 -0.615388 -0.979803 1.705368 26 1 0 -0.678382 -0.631390 -0.541245 27 6 0 -0.119800 1.419336 -0.724628 28 6 0 -1.402288 1.855581 -1.080624 29 6 0 -1.596154 3.115763 -1.644445 30 6 0 -0.503707 3.955116 -1.872395 31 6 0 0.779130 3.521849 -1.535155 32 6 0 0.969909 2.261685 -0.965835 33 1 0 1.968796 1.913475 -0.727807 34 1 0 1.636630 4.163849 -1.720619 35 1 0 -0.651308 4.935556 -2.317586 36 1 0 -2.598568 3.438960 -1.912869 37 1 0 -2.257289 1.204356 -0.912295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581822 0.000000 3 O 2.348345 1.422728 0.000000 4 C 2.345296 2.287491 1.420608 0.000000 5 O 1.426820 2.358724 2.271331 1.434447 0.000000 6 C 3.538609 3.570084 2.388678 1.522118 2.411652 7 H 4.372971 4.059019 2.693470 2.160843 3.362648 8 H 4.017417 4.362927 3.337584 2.157928 2.668545 9 H 3.577913 3.685538 2.598034 2.154601 2.665859 10 C 3.246641 3.052566 2.441036 1.533477 2.427156 11 H 3.081474 2.813773 2.707595 2.180896 2.690080 12 H 3.765175 3.943736 3.377437 2.166771 2.691534 13 H 4.132758 3.596269 2.734003 2.172508 3.376274 14 C 2.649011 1.508371 2.412358 3.615391 3.669485 15 C 3.456864 2.536796 2.838166 4.095313 4.250214 16 C 4.699180 3.814730 4.203431 5.487569 5.602127 17 C 5.233964 4.314223 5.017067 6.318266 6.344737 18 C 4.743084 3.803035 4.790537 6.021718 5.975714 19 C 3.515507 2.512607 3.644544 4.782403 4.729934 20 H 3.582691 2.704941 3.971375 4.926007 4.808709 21 H 5.549296 4.665545 5.737352 6.928879 6.837949 22 H 6.286656 5.401020 6.073684 7.385386 7.406947 23 H 5.484318 4.685325 4.852127 6.090832 6.251672 24 H 3.471105 2.736142 2.534471 3.653938 3.923179 25 H 2.176566 1.100590 2.072089 2.712013 2.877797 26 H 1.098675 2.186901 3.175146 3.046116 2.066517 27 C 1.516409 2.640689 3.346313 3.480366 2.428077 28 C 2.519723 3.437165 4.458135 4.752122 3.688050 29 C 3.810127 4.680498 5.582050 5.900578 4.827883 30 C 4.325902 5.225326 5.824171 6.059051 5.038204 31 C 3.827299 4.744159 5.030293 5.125326 4.201832 32 C 2.546691 3.521550 3.743019 3.747123 2.822183 33 H 2.745466 3.599840 3.407875 3.187244 2.478424 34 H 4.697348 5.557338 5.622800 5.644837 4.836026 35 H 5.412728 6.277529 6.851883 7.103572 6.095360 36 H 4.671114 5.458382 6.483330 6.861962 5.784039 37 H 2.709261 3.449373 4.693748 5.040352 4.031668 6 7 8 9 10 6 C 0.000000 7 H 1.094297 0.000000 8 H 1.093907 1.778671 0.000000 9 H 1.093026 1.777902 1.781355 0.000000 10 C 2.538358 2.774300 2.801937 3.480787 0.000000 11 H 3.489764 3.778832 3.799998 4.314381 1.094291 12 H 2.794256 3.130377 2.612862 3.796168 1.094340 13 H 2.788878 2.576283 3.161855 3.776990 1.094708 14 C 4.644660 5.026691 5.554949 4.491929 4.483420 15 C 4.713353 5.018737 5.697435 4.279787 5.229456 16 C 6.046271 6.289594 7.040075 5.532041 6.587552 17 C 7.101184 7.361494 8.078436 6.699638 7.239743 18 C 7.059052 7.369469 7.982792 6.839863 6.724544 19 C 5.952551 6.313391 6.824446 5.869666 5.395017 20 H 6.262573 6.645719 7.046313 6.340572 5.264801 21 H 8.046493 8.354505 8.947460 7.877383 7.503854 22 H 8.112954 8.343074 9.099696 7.659760 8.315904 23 H 6.414119 6.600614 7.407583 5.766789 7.288168 24 H 3.955066 4.243341 4.946712 3.381997 4.951650 25 H 4.157466 4.538255 4.863483 4.500118 2.894443 26 H 4.370551 5.187573 4.709919 4.559065 3.507716 27 C 4.275333 5.191759 4.722317 3.930016 4.640568 28 C 5.657422 6.543744 6.106755 5.308543 5.765996 29 C 6.599186 7.501304 7.020080 6.071106 7.036098 30 C 6.439649 7.348447 6.808831 5.732976 7.364895 31 C 5.269178 6.180073 5.600245 4.488165 6.524837 32 C 4.029420 4.975110 4.404656 3.388525 5.129990 33 H 3.134587 4.092153 3.454536 2.419405 4.632291 34 H 5.500550 6.367095 5.759186 4.601127 7.095734 35 H 7.393968 8.288161 7.739167 6.621023 8.433613 36 H 7.640890 8.529186 8.068672 7.138458 7.917648 37 H 6.159127 6.994249 6.623287 5.965741 5.819644 11 12 13 14 15 11 H 0.000000 12 H 1.770107 0.000000 13 H 1.776698 1.780679 0.000000 14 C 4.233683 5.422624 4.863595 0.000000 15 C 5.227103 6.148191 5.500999 1.399713 0.000000 16 C 6.526260 7.528308 6.805394 2.423153 1.394111 17 C 6.976688 8.209852 7.482367 2.806171 2.421330 18 C 6.270841 7.686292 7.030096 2.428888 2.791702 19 C 4.898487 6.335955 5.769043 1.399238 2.412373 20 H 4.574128 6.156160 5.687524 2.155462 3.399100 21 H 6.937094 8.455042 7.810139 3.410454 3.878532 22 H 8.050719 9.292166 8.528097 3.892983 3.405963 23 H 7.348798 8.201807 7.451549 3.405067 2.150322 24 H 5.174276 5.800616 5.187310 2.148324 1.084425 25 H 2.296780 3.811072 3.390425 2.127995 3.380571 26 H 3.044052 3.908656 4.470300 3.220315 4.266997 27 C 4.586945 5.075822 5.495943 3.012659 3.387232 28 C 5.510886 6.222641 6.632518 3.397993 3.851964 29 C 6.860496 7.456476 7.887064 4.397041 4.507247 30 C 7.391755 7.725680 8.177224 4.979525 4.748326 31 C 6.734562 6.837044 7.291304 4.731744 4.387803 32 C 5.353011 5.466515 5.911270 3.817948 3.708091 33 H 5.064086 4.897172 5.342325 4.129684 3.947211 34 H 7.439447 7.347414 7.802842 5.555520 5.023576 35 H 8.477527 8.777075 9.234837 5.926155 5.574385 36 H 7.640367 8.351775 8.773815 5.039225 5.206594 37 H 5.364231 6.311866 6.685212 3.403113 4.170702 16 17 18 19 20 16 C 0.000000 17 C 1.396821 0.000000 18 C 2.413790 1.395263 0.000000 19 C 2.782725 2.416150 1.395637 0.000000 20 H 3.871022 3.400804 2.153767 1.088407 0.000000 21 H 3.401581 2.157576 1.086866 2.153665 2.475968 22 H 2.158376 1.086815 2.156821 3.402410 4.299436 23 H 1.086898 2.156532 3.399823 3.869595 4.957853 24 H 2.157518 3.406402 3.876064 3.392621 4.291037 25 H 4.525209 4.770125 3.983335 2.603150 2.371948 26 H 5.409630 5.710644 4.981774 3.709922 3.462746 27 C 4.399687 4.990998 4.747985 3.831306 4.143473 28 C 4.522221 4.775500 4.420057 3.736918 3.971103 29 C 4.876361 5.123599 5.028711 4.678450 5.052309 30 C 5.111857 5.651893 5.849280 5.540366 6.072265 31 C 5.012604 5.843652 6.108517 5.611234 6.192162 32 C 4.664897 5.536664 5.613845 4.850376 5.343228 33 H 5.042517 6.068662 6.192174 5.338815 5.832949 34 H 5.589921 6.549032 6.967723 6.525759 7.169422 35 H 5.744465 6.238205 6.555781 6.413833 6.981386 36 H 5.368543 5.365072 5.203951 5.044620 5.340747 37 H 4.786855 4.760383 4.107078 3.374563 3.348269 21 22 23 24 25 21 H 0.000000 22 H 2.488626 0.000000 23 H 4.301728 2.486612 0.000000 24 H 4.962857 4.304884 2.482423 0.000000 25 H 4.664322 5.834913 5.477717 3.721803 0.000000 26 H 5.619289 6.742865 6.286695 4.453185 2.274342 27 C 5.574624 5.939685 5.040249 3.377849 3.450559 28 C 5.060177 5.604429 5.217872 4.155814 4.052206 29 C 5.611767 5.759825 5.364731 4.762348 5.381154 30 C 6.560364 6.241238 5.348738 4.725154 6.096416 31 C 6.972229 6.552625 5.184627 4.065476 5.719313 32 C 6.532148 6.412050 5.028880 3.332022 4.489515 33 H 7.171484 6.979633 5.331587 3.312866 4.579237 34 H 7.867805 7.195717 5.572709 4.525947 6.577700 35 H 7.205379 6.680366 5.839250 5.549018 7.153805 36 H 5.599131 5.860647 5.866781 5.606444 6.045669 37 H 4.570705 5.585678 5.626736 4.673905 3.783986 26 27 28 29 30 26 H 0.000000 27 C 2.133335 0.000000 28 C 2.645751 1.400651 0.000000 29 C 4.012545 2.429723 1.394108 0.000000 30 C 4.778965 2.809793 2.417105 1.396394 0.000000 31 C 4.512382 2.426024 2.782379 2.412224 1.395393 32 C 3.356638 1.398284 2.409443 2.788304 2.420971 33 H 3.676778 2.146256 3.389992 3.872286 3.404652 34 H 5.453854 3.407257 3.869460 3.399291 2.155840 35 H 5.843544 3.896642 3.402982 2.158123 1.086850 36 H 4.704913 3.411025 2.151930 1.086895 2.157892 37 H 2.449610 2.156455 1.087868 2.150958 3.400518 31 32 33 34 35 31 C 0.000000 32 C 1.395899 0.000000 33 H 2.157309 1.084290 0.000000 34 H 1.087137 2.152311 2.481974 0.000000 35 H 2.157990 3.406634 4.304104 2.487280 0.000000 36 H 3.399762 3.875161 4.959062 4.301085 2.489059 37 H 3.870216 3.396413 4.289136 4.957277 4.298356 36 37 36 H 0.000000 37 H 2.472058 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 0.936187 0.439304 -1.042865 2 6 0 0.761302 -1.062218 -0.577024 3 8 0 1.707552 -1.173771 0.479537 4 6 0 2.802252 -0.329866 0.151535 5 8 0 2.228928 0.784064 -0.547106 6 6 0 3.437398 0.161055 1.444760 7 1 0 3.880289 -0.676825 1.991833 8 1 0 4.221767 0.891018 1.224415 9 1 0 2.678920 0.631056 2.076041 10 6 0 3.808533 -1.046779 -0.756753 11 1 0 3.329677 -1.394952 -1.677049 12 1 0 4.615208 -0.361494 -1.034670 13 1 0 4.239855 -1.910690 -0.240996 14 6 0 -0.605423 -1.506913 -0.119319 15 6 0 -1.035139 -1.305566 1.197496 16 6 0 -2.311441 -1.706342 1.589891 17 6 0 -3.176008 -2.307242 0.671986 18 6 0 -2.752788 -2.514845 -0.641234 19 6 0 -1.471043 -2.122701 -1.030019 20 1 0 -1.137896 -2.302714 -2.050430 21 1 0 -3.413687 -2.991811 -1.360257 22 1 0 -4.170562 -2.618108 0.980843 23 1 0 -2.632617 -1.548769 2.616227 24 1 0 -0.358882 -0.846127 1.909936 25 1 0 1.067884 -1.700343 -1.419699 26 1 0 0.956158 0.453605 -2.141265 27 6 0 -0.111487 1.430063 -0.573533 28 6 0 -1.283854 1.598144 -1.321281 29 6 0 -2.275596 2.484308 -0.903313 30 6 0 -2.101742 3.226781 0.266484 31 6 0 -0.929751 3.076912 1.008845 32 6 0 0.059394 2.185002 0.590969 33 1 0 0.981726 2.087178 1.152590 34 1 0 -0.780694 3.660119 1.914118 35 1 0 -2.870566 3.922958 0.591275 36 1 0 -3.179990 2.600823 -1.494782 37 1 0 -1.423185 1.028139 -2.237326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4716934 0.3603423 0.2511946 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 1437.3143967790 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= 4.48D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000378 -0.000010 0.000528 Ang= 0.07 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) = -809.093081602 A.U. after 8 cycles NFock= 8 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 0.000024048 -0.000011791 -0.000022299 2 6 0.000016771 -0.000001034 0.000029429 3 8 -0.000018930 0.000000130 -0.000012725 4 6 0.000008699 0.000001616 0.000006320 5 8 -0.000023745 0.000003441 0.000006436 6 6 -0.000003231 -0.000004327 -0.000002935 7 1 -0.000002280 -0.000002407 -0.000001265 8 1 -0.000001710 -0.000001795 0.000001106 9 1 0.000000675 -0.000004267 0.000000246 10 6 -0.000003970 -0.000004006 0.000001309 11 1 -0.000001466 0.000000351 -0.000001098 12 1 -0.000003583 -0.000002076 0.000001488 13 1 -0.000002378 0.000000541 -0.000001693 14 6 0.000012489 0.000010250 -0.000001408 15 6 0.000002141 -0.000018791 -0.000010892 16 6 -0.000009877 0.000010494 0.000007700 17 6 0.000014234 0.000013051 0.000002295 18 6 -0.000001142 -0.000010411 -0.000006932 19 6 -0.000013092 0.000006064 0.000006477 20 1 0.000001359 0.000002867 0.000000699 21 1 0.000003158 0.000004373 0.000002194 22 1 0.000002314 0.000001181 -0.000001160 23 1 0.000003403 -0.000000897 -0.000002309 24 1 0.000000684 0.000002059 0.000002366 25 1 -0.000003789 0.000000930 -0.000002689 26 1 -0.000003686 0.000003320 0.000001456 27 6 -0.000016211 0.000004196 0.000000868 28 6 0.000005915 -0.000008897 0.000001546 29 6 0.000002354 0.000009141 -0.000001652 30 6 -0.000006287 -0.000000062 -0.000002026 31 6 0.000007380 -0.000003410 0.000002577 32 6 0.000006325 0.000002214 -0.000003574 33 1 -0.000001674 -0.000001157 -0.000000010 34 1 0.000000042 -0.000002885 -0.000001561 35 1 0.000002609 -0.000001723 -0.000000268 36 1 0.000002419 0.000000039 -0.000000280 37 1 0.000000031 0.000003677 0.000002261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029429 RMS 0.000007590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018355 RMS 0.000002928 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 4 5 6 7 8 9 10 11 12 13 14 DE= -3.62D-07 DEPred=-1.80D-08 R= 2.01D+01 Trust test= 2.01D+01 RLast= 8.00D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00212 0.00248 0.00270 0.00546 Eigenvalues --- 0.01442 0.01872 0.01959 0.02617 0.02798 Eigenvalues --- 0.02824 0.02826 0.02835 0.02840 0.02844 Eigenvalues --- 0.02850 0.02854 0.02856 0.02863 0.02864 Eigenvalues --- 0.02865 0.02868 0.02871 0.02936 0.04288 Eigenvalues --- 0.04619 0.04922 0.05474 0.05565 0.05594 Eigenvalues --- 0.05622 0.05705 0.05767 0.07755 0.08543 Eigenvalues --- 0.09458 0.10183 0.13620 0.14444 0.15452 Eigenvalues --- 0.15745 0.15917 0.15992 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16007 0.16024 0.16054 0.16152 0.16368 Eigenvalues --- 0.18698 0.20101 0.21433 0.21984 0.22003 Eigenvalues --- 0.22010 0.22062 0.23531 0.23643 0.24822 Eigenvalues --- 0.25436 0.26372 0.28634 0.29125 0.31017 Eigenvalues --- 0.31676 0.31890 0.32008 0.32138 0.32210 Eigenvalues --- 0.32226 0.32238 0.32480 0.32788 0.33182 Eigenvalues --- 0.33204 0.33225 0.33260 0.33280 0.33356 Eigenvalues --- 0.33392 0.33436 0.33827 0.35454 0.37942 Eigenvalues --- 0.38541 0.41621 0.45423 0.50376 0.50410 Eigenvalues --- 0.50512 0.50583 0.53260 0.55549 0.56067 Eigenvalues --- 0.56405 0.56484 0.56727 0.56875 0.57940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.89159363D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.66742 -0.97114 -0.18768 0.73040 -0.23900 Iteration 1 RMS(Cart)= 0.00045470 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98921 0.00001 0.00004 0.00001 0.00004 2.98925 R2 2.69630 -0.00002 -0.00006 -0.00001 -0.00007 2.69623 R3 2.07619 0.00000 -0.00001 0.00000 0.00000 2.07619 R4 2.86560 0.00000 0.00002 0.00000 0.00002 2.86562 R5 2.68857 -0.00002 -0.00007 0.00000 -0.00007 2.68849 R6 2.85041 0.00000 -0.00001 0.00000 -0.00001 2.85039 R7 2.07981 0.00000 0.00000 0.00000 0.00001 2.07982 R8 2.68456 0.00000 -0.00002 0.00001 -0.00001 2.68455 R9 2.71071 0.00000 0.00004 0.00000 0.00004 2.71076 R10 2.87639 0.00000 -0.00002 0.00001 -0.00001 2.87638 R11 2.89785 0.00000 0.00001 -0.00001 0.00000 2.89785 R12 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 R13 2.06718 0.00000 -0.00001 0.00000 -0.00001 2.06718 R14 2.06552 0.00000 0.00000 0.00000 -0.00001 2.06551 R15 2.06791 0.00000 -0.00001 0.00000 -0.00001 2.06790 R16 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R17 2.06870 0.00000 0.00000 0.00000 -0.00001 2.06869 R18 2.64507 -0.00001 -0.00003 0.00000 -0.00003 2.64504 R19 2.64418 0.00001 0.00002 0.00001 0.00002 2.64420 R20 2.63449 0.00001 0.00002 0.00001 0.00003 2.63452 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04926 R22 2.63961 -0.00001 -0.00002 0.00000 -0.00002 2.63959 R23 2.05394 0.00000 -0.00001 0.00000 -0.00001 2.05393 R24 2.63667 0.00001 0.00002 0.00001 0.00003 2.63669 R25 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R26 2.63737 -0.00001 -0.00002 0.00000 -0.00002 2.63735 R27 2.05388 0.00000 -0.00001 0.00000 -0.00001 2.05387 R28 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R29 2.64685 -0.00001 -0.00001 0.00000 -0.00001 2.64683 R30 2.64237 0.00000 0.00001 0.00000 0.00001 2.64238 R31 2.63448 0.00001 0.00001 0.00000 0.00001 2.63449 R32 2.05577 0.00000 0.00000 0.00000 -0.00001 2.05577 R33 2.63880 0.00000 -0.00001 0.00000 -0.00001 2.63879 R34 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R35 2.63691 0.00000 0.00001 0.00000 0.00001 2.63692 R36 2.05385 0.00000 0.00000 0.00000 0.00000 2.05384 R37 2.63787 0.00000 -0.00001 0.00000 -0.00001 2.63786 R38 2.05439 0.00000 0.00000 0.00000 -0.00001 2.05439 R39 2.04901 0.00000 -0.00001 0.00000 -0.00001 2.04901 A1 1.80000 0.00000 -0.00003 0.00000 -0.00003 1.79997 A2 1.88471 0.00000 0.00000 -0.00001 0.00000 1.88471 A3 2.04054 0.00000 -0.00002 0.00000 -0.00002 2.04053 A4 1.90472 0.00000 0.00001 0.00000 0.00001 1.90473 A5 1.93966 0.00000 0.00007 0.00000 0.00007 1.93973 A6 1.88965 0.00000 -0.00002 0.00000 -0.00002 1.88963 A7 1.79220 0.00000 -0.00002 -0.00001 -0.00004 1.79216 A8 2.05940 0.00000 -0.00002 0.00000 -0.00001 2.05938 A9 1.86930 0.00000 -0.00004 -0.00001 -0.00004 1.86925 A10 1.93283 0.00000 0.00002 0.00001 0.00003 1.93286 A11 1.91545 0.00000 0.00004 0.00001 0.00005 1.91550 A12 1.88999 0.00000 0.00001 0.00000 0.00001 1.89000 A13 1.86970 0.00000 0.00002 0.00001 0.00003 1.86973 A14 1.83980 0.00000 0.00001 -0.00001 0.00000 1.83980 A15 1.89333 0.00000 -0.00003 0.00003 0.00001 1.89334 A16 1.94411 0.00000 0.00002 -0.00001 0.00001 1.94412 A17 1.90723 0.00000 0.00005 0.00000 0.00006 1.90729 A18 1.91436 0.00000 -0.00004 -0.00002 -0.00006 1.91430 A19 1.96081 0.00000 -0.00001 0.00000 -0.00001 1.96080 A20 1.92167 0.00000 0.00003 0.00001 0.00004 1.92171 A21 1.92483 0.00000 -0.00004 0.00001 -0.00002 1.92481 A22 1.92121 0.00000 0.00002 0.00000 0.00002 1.92123 A23 1.91753 0.00000 0.00003 -0.00001 0.00002 1.91755 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.89796 0.00000 -0.00002 0.00000 -0.00002 1.89794 A26 1.90389 0.00000 0.00001 0.00000 0.00000 1.90389 A27 1.93877 0.00000 -0.00002 0.00000 -0.00001 1.93875 A28 1.91918 0.00000 0.00001 0.00000 0.00001 1.91919 A29 1.92670 0.00000 0.00000 -0.00002 -0.00001 1.92669 A30 1.88413 0.00000 -0.00001 0.00000 -0.00001 1.88412 A31 1.89394 0.00000 0.00003 0.00000 0.00003 1.89397 A32 1.90012 0.00000 -0.00001 0.00001 0.00000 1.90011 A33 2.11909 0.00000 0.00000 0.00000 0.00000 2.11910 A34 2.08609 0.00000 0.00000 0.00000 0.00000 2.08609 A35 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A36 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A37 2.08009 0.00000 0.00003 0.00000 0.00003 2.08012 A38 2.10341 0.00000 -0.00003 0.00000 -0.00003 2.10338 A39 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A40 2.08821 0.00000 -0.00001 0.00000 -0.00002 2.08819 A41 2.09438 0.00000 0.00001 0.00000 0.00002 2.09440 A42 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A43 2.09753 0.00000 0.00001 0.00000 0.00002 2.09754 A44 2.09728 0.00000 -0.00001 0.00000 -0.00002 2.09726 A45 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A46 2.09845 0.00000 -0.00001 0.00000 -0.00001 2.09844 A47 2.09148 0.00000 0.00001 0.00000 0.00001 2.09149 A48 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A49 2.08705 0.00000 -0.00001 0.00000 -0.00002 2.08703 A50 2.08956 0.00000 0.00002 0.00000 0.00002 2.08958 A51 2.08456 0.00000 0.00000 0.00000 0.00001 2.08457 A52 2.12477 0.00000 0.00000 0.00000 -0.00001 2.12477 A53 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A54 2.10791 0.00000 0.00000 0.00000 0.00000 2.10791 A55 2.08732 0.00000 0.00001 0.00000 0.00001 2.08733 A56 2.08794 0.00000 -0.00001 0.00000 -0.00001 2.08794 A57 2.09505 0.00000 0.00001 0.00000 0.00000 2.09506 A58 2.09085 0.00000 -0.00001 0.00000 -0.00001 2.09084 A59 2.09725 0.00000 0.00000 0.00000 0.00000 2.09726 A60 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A61 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A62 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A63 2.09963 0.00000 0.00000 0.00000 0.00000 2.09962 A64 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A65 2.08851 0.00000 0.00000 0.00000 0.00000 2.08852 A66 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A67 2.07900 0.00000 -0.00001 0.00000 0.00000 2.07900 A68 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 D1 0.35275 0.00000 0.00031 0.00004 0.00035 0.35310 D2 2.48309 0.00000 0.00031 0.00005 0.00035 2.48344 D3 -1.66432 0.00000 0.00028 0.00004 0.00032 -1.66400 D4 2.36759 0.00000 0.00030 0.00004 0.00034 2.36793 D5 -1.78525 0.00000 0.00030 0.00005 0.00035 -1.78491 D6 0.35052 0.00000 0.00028 0.00004 0.00032 0.35084 D7 -1.78097 0.00000 0.00026 0.00004 0.00030 -1.78067 D8 0.34938 0.00000 0.00026 0.00005 0.00030 0.34968 D9 2.48515 0.00000 0.00023 0.00004 0.00027 2.48542 D10 -0.00937 0.00000 -0.00039 -0.00005 -0.00044 -0.00981 D11 -2.00982 0.00000 -0.00038 -0.00005 -0.00043 -2.01025 D12 2.19066 0.00000 -0.00040 -0.00005 -0.00045 2.19021 D13 -1.51427 0.00000 0.00020 0.00010 0.00030 -1.51397 D14 1.62702 0.00000 0.00028 0.00011 0.00039 1.62741 D15 2.70949 0.00000 0.00021 0.00010 0.00030 2.70979 D16 -0.43241 0.00000 0.00029 0.00011 0.00040 -0.43201 D17 0.61780 0.00000 0.00017 0.00009 0.00026 0.61806 D18 -2.52410 0.00000 0.00025 0.00010 0.00036 -2.52374 D19 -0.57631 0.00000 -0.00012 -0.00002 -0.00014 -0.57645 D20 -2.79027 0.00000 -0.00010 -0.00002 -0.00012 -2.79039 D21 1.40719 0.00000 -0.00016 -0.00003 -0.00019 1.40700 D22 -1.47749 0.00000 0.00010 0.00000 0.00010 -1.47739 D23 1.65309 0.00000 0.00009 -0.00001 0.00008 1.65317 D24 0.57950 0.00000 0.00008 -0.00001 0.00006 0.57957 D25 -2.57311 0.00000 0.00006 -0.00001 0.00005 -2.57306 D26 2.68046 0.00000 0.00015 0.00000 0.00016 2.68062 D27 -0.47215 0.00000 0.00014 0.00000 0.00014 -0.47200 D28 0.58778 0.00000 -0.00012 -0.00001 -0.00013 0.58765 D29 2.62893 0.00000 -0.00007 0.00001 -0.00007 2.62886 D30 -1.48736 0.00000 -0.00009 0.00002 -0.00007 -1.48742 D31 -0.34211 0.00000 0.00035 0.00004 0.00039 -0.34172 D32 -2.37380 0.00000 0.00035 0.00001 0.00036 -2.37344 D33 1.75276 0.00000 0.00035 0.00002 0.00037 1.75313 D34 1.14396 0.00000 0.00006 0.00003 0.00009 1.14405 D35 -3.04488 0.00000 0.00005 0.00003 0.00008 -3.04480 D36 -0.94793 0.00000 0.00008 0.00003 0.00011 -0.94782 D37 3.14133 0.00000 0.00008 0.00003 0.00011 3.14144 D38 -1.04752 0.00000 0.00007 0.00004 0.00011 -1.04741 D39 1.04944 0.00000 0.00011 0.00003 0.00014 1.04957 D40 -1.01295 0.00000 0.00006 0.00001 0.00007 -1.01288 D41 1.08139 0.00000 0.00005 0.00002 0.00007 1.08145 D42 -3.10484 0.00000 0.00009 0.00001 0.00010 -3.10475 D43 1.00844 0.00000 0.00013 -0.00002 0.00010 1.00854 D44 3.09302 0.00000 0.00010 -0.00001 0.00009 3.09311 D45 -1.09336 0.00000 0.00010 -0.00002 0.00008 -1.09328 D46 -1.02160 0.00000 0.00013 0.00001 0.00014 -1.02146 D47 1.06298 0.00000 0.00011 0.00002 0.00013 1.06311 D48 -3.12340 0.00000 0.00011 0.00001 0.00012 -3.12328 D49 3.13673 0.00000 0.00010 0.00001 0.00011 3.13685 D50 -1.06187 0.00000 0.00008 0.00002 0.00010 -1.06177 D51 1.03493 0.00000 0.00007 0.00002 0.00009 1.03503 D52 3.12334 0.00000 -0.00003 0.00000 -0.00003 3.12331 D53 -0.03167 0.00000 -0.00005 0.00001 -0.00004 -0.03171 D54 -0.00728 0.00000 -0.00002 0.00000 -0.00002 -0.00730 D55 3.12089 0.00000 -0.00003 0.00001 -0.00003 3.12086 D56 -3.11467 0.00000 0.00004 0.00000 0.00003 -3.11463 D57 0.03349 0.00000 0.00003 0.00000 0.00003 0.03351 D58 0.01617 0.00000 0.00002 -0.00001 0.00002 0.01619 D59 -3.11886 0.00000 0.00002 0.00000 0.00001 -3.11885 D60 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00490 D61 3.13696 0.00000 0.00002 0.00000 0.00002 3.13698 D62 -3.13289 0.00000 0.00002 0.00000 0.00001 -3.13288 D63 0.00897 0.00000 0.00003 0.00000 0.00003 0.00900 D64 0.00835 0.00000 0.00001 0.00000 0.00001 0.00836 D65 -3.14104 0.00000 0.00001 0.00000 0.00001 -3.14103 D66 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13353 D67 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D68 0.00048 0.00000 -0.00001 0.00000 -0.00001 0.00047 D69 3.12944 0.00000 -0.00003 0.00000 -0.00003 3.12941 D70 -3.13333 0.00000 -0.00001 0.00000 -0.00001 -3.13334 D71 -0.00436 0.00000 -0.00003 0.00000 -0.00004 -0.00440 D72 -0.01284 0.00000 -0.00001 0.00000 0.00000 -0.01284 D73 3.12218 0.00000 0.00000 0.00000 0.00000 3.12218 D74 3.14133 0.00000 0.00001 0.00001 0.00002 3.14135 D75 -0.00683 0.00000 0.00002 0.00001 0.00003 -0.00681 D76 3.12217 0.00000 0.00007 0.00001 0.00007 3.12225 D77 -0.01619 0.00000 0.00011 0.00001 0.00013 -0.01606 D78 -0.01913 0.00000 -0.00001 -0.00001 -0.00002 -0.01914 D79 3.12570 0.00000 0.00003 0.00000 0.00004 3.12574 D80 -3.12669 0.00000 -0.00007 -0.00001 -0.00007 -3.12676 D81 0.04149 0.00000 -0.00007 0.00000 -0.00008 0.04142 D82 0.01461 0.00000 0.00001 0.00001 0.00002 0.01463 D83 -3.10040 0.00000 0.00001 0.00001 0.00001 -3.10039 D84 0.01061 0.00000 0.00001 0.00000 0.00001 0.01062 D85 -3.13943 0.00000 -0.00001 0.00000 -0.00001 -3.13944 D86 -3.13422 0.00000 -0.00004 0.00000 -0.00004 -3.13426 D87 -0.00107 0.00000 -0.00006 0.00000 -0.00006 -0.00113 D88 0.00267 0.00000 -0.00001 0.00000 -0.00001 0.00266 D89 3.13486 0.00000 0.00000 -0.00001 -0.00001 3.13486 D90 -3.13045 0.00000 0.00001 0.00000 0.00001 -3.13044 D91 0.00175 0.00000 0.00002 -0.00001 0.00002 0.00176 D92 -0.00713 0.00000 0.00001 0.00000 0.00002 -0.00711 D93 3.12827 0.00000 -0.00001 0.00000 -0.00001 3.12826 D94 -3.13932 0.00000 0.00000 0.00001 0.00001 -3.13931 D95 -0.00392 0.00000 -0.00002 0.00001 -0.00002 -0.00394 D96 -0.00162 0.00000 -0.00002 0.00000 -0.00002 -0.00164 D97 3.11305 0.00000 -0.00001 -0.00001 -0.00001 3.11304 D98 -3.13704 0.00000 0.00001 0.00000 0.00001 -3.13704 D99 -0.02236 0.00000 0.00002 0.00000 0.00001 -0.02235 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001640 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-2.660526D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5818 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4268 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,27) 1.5164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4227 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5084 -DE/DX = 0.0 ! ! R7 R(2,25) 1.1006 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4206 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4344 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5221 -DE/DX = 0.0 ! ! R11 R(4,10) 1.5335 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R14 R(6,9) 1.093 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0943 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0943 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0947 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3997 -DE/DX = 0.0 ! ! R19 R(14,19) 1.3992 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3941 -DE/DX = 0.0 ! ! R21 R(15,24) 1.0844 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3968 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0869 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3953 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0868 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3956 -DE/DX = 0.0 ! ! R27 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0884 -DE/DX = 0.0 ! ! R29 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R30 R(27,32) 1.3983 -DE/DX = 0.0 ! ! R31 R(28,29) 1.3941 -DE/DX = 0.0 ! ! R32 R(28,37) 1.0879 -DE/DX = 0.0 ! ! R33 R(29,30) 1.3964 -DE/DX = 0.0 ! ! R34 R(29,36) 1.0869 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3954 -DE/DX = 0.0 ! ! R36 R(30,35) 1.0868 -DE/DX = 0.0 ! ! R37 R(31,32) 1.3959 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0871 -DE/DX = 0.0 ! ! R39 R(32,33) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.1327 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.9862 -DE/DX = 0.0 ! ! A3 A(2,1,27) 116.9145 -DE/DX = 0.0 ! ! A4 A(5,1,26) 109.1326 -DE/DX = 0.0 ! ! A5 A(5,1,27) 111.1346 -DE/DX = 0.0 ! ! A6 A(26,1,27) 108.269 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.6853 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.9948 -DE/DX = 0.0 ! ! A9 A(1,2,25) 107.1029 -DE/DX = 0.0 ! ! A10 A(3,2,14) 110.743 -DE/DX = 0.0 ! ! A11 A(3,2,25) 109.7471 -DE/DX = 0.0 ! ! A12 A(14,2,25) 108.2884 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.1258 -DE/DX = 0.0 ! ! A14 A(3,4,5) 105.4129 -DE/DX = 0.0 ! ! A15 A(3,4,6) 108.4801 -DE/DX = 0.0 ! ! A16 A(3,4,10) 111.3891 -DE/DX = 0.0 ! ! A17 A(5,4,6) 109.2763 -DE/DX = 0.0 ! ! A18 A(5,4,10) 109.6846 -DE/DX = 0.0 ! ! A19 A(6,4,10) 112.3459 -DE/DX = 0.0 ! ! A20 A(1,5,4) 110.1033 -DE/DX = 0.0 ! ! A21 A(4,6,7) 110.2847 -DE/DX = 0.0 ! ! A22 A(4,6,8) 110.0771 -DE/DX = 0.0 ! ! A23 A(4,6,9) 109.8664 -DE/DX = 0.0 ! ! A24 A(7,6,8) 108.7497 -DE/DX = 0.0 ! ! A25 A(7,6,9) 108.7449 -DE/DX = 0.0 ! ! A26 A(8,6,9) 109.0847 -DE/DX = 0.0 ! ! A27 A(4,10,11) 111.0832 -DE/DX = 0.0 ! ! A28 A(4,10,12) 109.9608 -DE/DX = 0.0 ! ! A29 A(4,10,13) 110.3918 -DE/DX = 0.0 ! ! A30 A(11,10,12) 107.9526 -DE/DX = 0.0 ! ! A31 A(11,10,13) 108.5147 -DE/DX = 0.0 ! ! A32 A(12,10,13) 108.8686 -DE/DX = 0.0 ! ! A33 A(2,14,15) 121.4151 -DE/DX = 0.0 ! ! A34 A(2,14,19) 119.5242 -DE/DX = 0.0 ! ! A35 A(15,14,19) 119.0577 -DE/DX = 0.0 ! ! A36 A(14,15,16) 120.2984 -DE/DX = 0.0 ! ! A37 A(14,15,24) 119.1804 -DE/DX = 0.0 ! ! A38 A(16,15,24) 120.5167 -DE/DX = 0.0 ! ! A39 A(15,16,17) 120.3551 -DE/DX = 0.0 ! ! A40 A(15,16,23) 119.6456 -DE/DX = 0.0 ! ! A41 A(17,16,23) 119.9994 -DE/DX = 0.0 ! ! A42 A(16,17,18) 119.6541 -DE/DX = 0.0 ! ! A43 A(16,17,22) 120.1794 -DE/DX = 0.0 ! ! A44 A(18,17,22) 120.165 -DE/DX = 0.0 ! ! A45 A(17,18,19) 119.9311 -DE/DX = 0.0 ! ! A46 A(17,18,21) 120.2322 -DE/DX = 0.0 ! ! A47 A(19,18,21) 119.8328 -DE/DX = 0.0 ! ! A48 A(14,19,18) 120.697 -DE/DX = 0.0 ! ! A49 A(14,19,20) 119.579 -DE/DX = 0.0 ! ! A50 A(18,19,20) 119.7229 -DE/DX = 0.0 ! ! A51 A(1,27,28) 119.4367 -DE/DX = 0.0 ! ! A52 A(1,27,32) 121.7406 -DE/DX = 0.0 ! ! A53 A(28,27,32) 118.8227 -DE/DX = 0.0 ! ! A54 A(27,28,29) 120.7745 -DE/DX = 0.0 ! ! A55 A(27,28,37) 119.5948 -DE/DX = 0.0 ! ! A56 A(29,28,37) 119.6304 -DE/DX = 0.0 ! ! A57 A(28,29,30) 120.0377 -DE/DX = 0.0 ! ! A58 A(28,29,36) 119.7967 -DE/DX = 0.0 ! ! A59 A(30,29,36) 120.1638 -DE/DX = 0.0 ! ! A60 A(29,30,31) 119.5472 -DE/DX = 0.0 ! ! A61 A(29,30,35) 120.1891 -DE/DX = 0.0 ! ! A62 A(31,30,35) 120.2615 -DE/DX = 0.0 ! ! A63 A(30,31,32) 120.2997 -DE/DX = 0.0 ! ! A64 A(30,31,34) 120.0365 -DE/DX = 0.0 ! ! A65 A(32,31,34) 119.6629 -DE/DX = 0.0 ! ! A66 A(27,32,31) 120.5097 -DE/DX = 0.0 ! ! A67 A(27,32,33) 119.1179 -DE/DX = 0.0 ! ! A68 A(31,32,33) 120.3548 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 20.2109 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) 142.2706 -DE/DX = 0.0 ! ! D3 D(5,1,2,25) -95.3586 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 135.6527 -DE/DX = 0.0 ! ! D5 D(26,1,2,14) -102.2875 -DE/DX = 0.0 ! ! D6 D(26,1,2,25) 20.0832 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -102.042 -DE/DX = 0.0 ! ! D8 D(27,1,2,14) 20.0178 -DE/DX = 0.0 ! ! D9 D(27,1,2,25) 142.3885 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -0.5368 -DE/DX = 0.0 ! ! D11 D(26,1,5,4) -115.1543 -DE/DX = 0.0 ! ! D12 D(27,1,5,4) 125.5156 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) -86.7611 -DE/DX = 0.0 ! ! D14 D(2,1,27,32) 93.2216 -DE/DX = 0.0 ! ! D15 D(5,1,27,28) 155.2424 -DE/DX = 0.0 ! ! D16 D(5,1,27,32) -24.775 -DE/DX = 0.0 ! ! D17 D(26,1,27,28) 35.3974 -DE/DX = 0.0 ! ! D18 D(26,1,27,32) -144.62 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -33.0199 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) -159.8707 -DE/DX = 0.0 ! ! D21 D(25,2,3,4) 80.6261 -DE/DX = 0.0 ! ! D22 D(1,2,14,15) -84.6537 -DE/DX = 0.0 ! ! D23 D(1,2,14,19) 94.7151 -DE/DX = 0.0 ! ! D24 D(3,2,14,15) 33.2031 -DE/DX = 0.0 ! ! D25 D(3,2,14,19) -147.4282 -DE/DX = 0.0 ! ! D26 D(25,2,14,15) 153.5793 -DE/DX = 0.0 ! ! D27 D(25,2,14,19) -27.052 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 33.6775 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) 150.6264 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -85.2194 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) -19.6017 -DE/DX = 0.0 ! ! D32 D(6,4,5,1) -136.0087 -DE/DX = 0.0 ! ! D33 D(10,4,5,1) 100.4256 -DE/DX = 0.0 ! ! D34 D(3,4,6,7) 65.5443 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) -174.459 -DE/DX = 0.0 ! ! D36 D(3,4,6,9) -54.3124 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) 179.9849 -DE/DX = 0.0 ! ! D38 D(5,4,6,8) -60.0184 -DE/DX = 0.0 ! ! D39 D(5,4,6,9) 60.1282 -DE/DX = 0.0 ! ! D40 D(10,4,6,7) -58.0378 -DE/DX = 0.0 ! ! D41 D(10,4,6,8) 61.9589 -DE/DX = 0.0 ! ! D42 D(10,4,6,9) -177.8945 -DE/DX = 0.0 ! ! D43 D(3,4,10,11) 57.7792 -DE/DX = 0.0 ! ! D44 D(3,4,10,12) 177.2171 -DE/DX = 0.0 ! ! D45 D(3,4,10,13) -62.6449 -DE/DX = 0.0 ! ! D46 D(5,4,10,11) -58.5335 -DE/DX = 0.0 ! ! D47 D(5,4,10,12) 60.9044 -DE/DX = 0.0 ! ! D48 D(5,4,10,13) -178.9576 -DE/DX = 0.0 ! ! D49 D(6,4,10,11) 179.7216 -DE/DX = 0.0 ! ! D50 D(6,4,10,12) -60.8406 -DE/DX = 0.0 ! ! D51 D(6,4,10,13) 59.2974 -DE/DX = 0.0 ! ! D52 D(2,14,15,16) 178.9545 -DE/DX = 0.0 ! ! D53 D(2,14,15,24) -1.8146 -DE/DX = 0.0 ! ! D54 D(19,14,15,16) -0.4171 -DE/DX = 0.0 ! ! D55 D(19,14,15,24) 178.8138 -DE/DX = 0.0 ! ! D56 D(2,14,19,18) -178.4572 -DE/DX = 0.0 ! ! D57 D(2,14,19,20) 1.9186 -DE/DX = 0.0 ! ! D58 D(15,14,19,18) 0.9264 -DE/DX = 0.0 ! ! D59 D(15,14,19,20) -178.6977 -DE/DX = 0.0 ! ! D60 D(14,15,16,17) -0.2811 -DE/DX = 0.0 ! ! D61 D(14,15,16,23) 179.7346 -DE/DX = 0.0 ! ! D62 D(24,15,16,17) -179.5016 -DE/DX = 0.0 ! ! D63 D(24,15,16,23) 0.5141 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) 0.4782 -DE/DX = 0.0 ! ! D65 D(15,16,17,22) -179.9683 -DE/DX = 0.0 ! ! D66 D(23,16,17,18) -179.5376 -DE/DX = 0.0 ! ! D67 D(23,16,17,22) 0.016 -DE/DX = 0.0 ! ! D68 D(16,17,18,19) 0.0272 -DE/DX = 0.0 ! ! D69 D(16,17,18,21) 179.3038 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) -179.5264 -DE/DX = 0.0 ! ! D71 D(22,17,18,21) -0.2498 -DE/DX = 0.0 ! ! D72 D(17,18,19,14) -0.7356 -DE/DX = 0.0 ! ! D73 D(17,18,19,20) 178.888 -DE/DX = 0.0 ! ! D74 D(21,18,19,14) 179.9849 -DE/DX = 0.0 ! ! D75 D(21,18,19,20) -0.3915 -DE/DX = 0.0 ! ! D76 D(1,27,28,29) 178.8873 -DE/DX = 0.0 ! ! D77 D(1,27,28,37) -0.9275 -DE/DX = 0.0 ! ! D78 D(32,27,28,29) -1.0958 -DE/DX = 0.0 ! ! D79 D(32,27,28,37) 179.0894 -DE/DX = 0.0 ! ! D80 D(1,27,32,31) -179.1459 -DE/DX = 0.0 ! ! D81 D(1,27,32,33) 2.3774 -DE/DX = 0.0 ! ! D82 D(28,27,32,31) 0.8368 -DE/DX = 0.0 ! ! D83 D(28,27,32,33) -177.6399 -DE/DX = 0.0 ! ! D84 D(27,28,29,30) 0.6078 -DE/DX = 0.0 ! ! D85 D(27,28,29,36) -179.876 -DE/DX = 0.0 ! ! D86 D(37,28,29,30) -179.5775 -DE/DX = 0.0 ! ! D87 D(37,28,29,36) -0.0613 -DE/DX = 0.0 ! ! D88 D(28,29,30,31) 0.1529 -DE/DX = 0.0 ! ! D89 D(28,29,30,35) 179.6144 -DE/DX = 0.0 ! ! D90 D(36,29,30,31) -179.3615 -DE/DX = 0.0 ! ! D91 D(36,29,30,35) 0.1001 -DE/DX = 0.0 ! ! D92 D(29,30,31,32) -0.4084 -DE/DX = 0.0 ! ! D93 D(29,30,31,34) 179.2364 -DE/DX = 0.0 ! ! D94 D(35,30,31,32) -179.8696 -DE/DX = 0.0 ! ! D95 D(35,30,31,34) -0.2247 -DE/DX = 0.0 ! ! D96 D(30,31,32,27) -0.093 -DE/DX = 0.0 ! ! D97 D(30,31,32,33) 178.3648 -DE/DX = 0.0 ! ! D98 D(34,31,32,27) -179.7392 -DE/DX = 0.0 ! ! D99 D(34,31,32,33) -1.2814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053216 0.052965 -0.090125 2 6 0 -0.103332 -0.031621 1.481657 3 8 0 1.246308 -0.097454 1.926959 4 6 0 1.979513 -0.804558 0.936736 5 8 0 1.367869 -0.454904 -0.312772 6 6 0 3.416568 -0.303033 0.950492 7 1 0 3.899408 -0.561134 1.897981 8 1 0 3.981376 -0.759275 0.132282 9 1 0 3.431908 0.783551 0.832993 10 6 0 1.888978 -2.320454 1.149847 11 1 0 0.847991 -2.657712 1.141150 12 1 0 2.419490 -2.842809 0.347798 13 1 0 2.336334 -2.598104 2.109622 14 6 0 -0.842744 1.081977 2.180481 15 6 0 -0.195441 2.265361 2.554376 16 6 0 -0.906405 3.288556 3.179794 17 6 0 -2.272400 3.145654 3.434242 18 6 0 -2.923223 1.967066 3.068019 19 6 0 -2.208057 0.939338 2.451485 20 1 0 -2.715187 0.014286 2.183665 21 1 0 -3.983398 1.841348 3.271739 22 1 0 -2.823975 3.945344 3.921508 23 1 0 -0.392216 4.201255 3.469514 24 1 0 0.866766 2.370240 2.362820 25 1 0 -0.615388 -0.979803 1.705368 26 1 0 -0.678382 -0.631390 -0.541245 27 6 0 -0.119800 1.419336 -0.724628 28 6 0 -1.402288 1.855581 -1.080624 29 6 0 -1.596154 3.115763 -1.644445 30 6 0 -0.503707 3.955116 -1.872395 31 6 0 0.779130 3.521849 -1.535155 32 6 0 0.969909 2.261685 -0.965835 33 1 0 1.968796 1.913475 -0.727807 34 1 0 1.636630 4.163849 -1.720619 35 1 0 -0.651308 4.935556 -2.317586 36 1 0 -2.598568 3.438960 -1.912869 37 1 0 -2.257289 1.204356 -0.912295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581822 0.000000 3 O 2.348345 1.422728 0.000000 4 C 2.345296 2.287491 1.420608 0.000000 5 O 1.426820 2.358724 2.271331 1.434447 0.000000 6 C 3.538609 3.570084 2.388678 1.522118 2.411652 7 H 4.372971 4.059019 2.693470 2.160843 3.362648 8 H 4.017417 4.362927 3.337584 2.157928 2.668545 9 H 3.577913 3.685538 2.598034 2.154601 2.665859 10 C 3.246641 3.052566 2.441036 1.533477 2.427156 11 H 3.081474 2.813773 2.707595 2.180896 2.690080 12 H 3.765175 3.943736 3.377437 2.166771 2.691534 13 H 4.132758 3.596269 2.734003 2.172508 3.376274 14 C 2.649011 1.508371 2.412358 3.615391 3.669485 15 C 3.456864 2.536796 2.838166 4.095313 4.250214 16 C 4.699180 3.814730 4.203431 5.487569 5.602127 17 C 5.233964 4.314223 5.017067 6.318266 6.344737 18 C 4.743084 3.803035 4.790537 6.021718 5.975714 19 C 3.515507 2.512607 3.644544 4.782403 4.729934 20 H 3.582691 2.704941 3.971375 4.926007 4.808709 21 H 5.549296 4.665545 5.737352 6.928879 6.837949 22 H 6.286656 5.401020 6.073684 7.385386 7.406947 23 H 5.484318 4.685325 4.852127 6.090832 6.251672 24 H 3.471105 2.736142 2.534471 3.653938 3.923179 25 H 2.176566 1.100590 2.072089 2.712013 2.877797 26 H 1.098675 2.186901 3.175146 3.046116 2.066517 27 C 1.516409 2.640689 3.346313 3.480366 2.428077 28 C 2.519723 3.437165 4.458135 4.752122 3.688050 29 C 3.810127 4.680498 5.582050 5.900578 4.827883 30 C 4.325902 5.225326 5.824171 6.059051 5.038204 31 C 3.827299 4.744159 5.030293 5.125326 4.201832 32 C 2.546691 3.521550 3.743019 3.747123 2.822183 33 H 2.745466 3.599840 3.407875 3.187244 2.478424 34 H 4.697348 5.557338 5.622800 5.644837 4.836026 35 H 5.412728 6.277529 6.851883 7.103572 6.095360 36 H 4.671114 5.458382 6.483330 6.861962 5.784039 37 H 2.709261 3.449373 4.693748 5.040352 4.031668 6 7 8 9 10 6 C 0.000000 7 H 1.094297 0.000000 8 H 1.093907 1.778671 0.000000 9 H 1.093026 1.777902 1.781355 0.000000 10 C 2.538358 2.774300 2.801937 3.480787 0.000000 11 H 3.489764 3.778832 3.799998 4.314381 1.094291 12 H 2.794256 3.130377 2.612862 3.796168 1.094340 13 H 2.788878 2.576283 3.161855 3.776990 1.094708 14 C 4.644660 5.026691 5.554949 4.491929 4.483420 15 C 4.713353 5.018737 5.697435 4.279787 5.229456 16 C 6.046271 6.289594 7.040075 5.532041 6.587552 17 C 7.101184 7.361494 8.078436 6.699638 7.239743 18 C 7.059052 7.369469 7.982792 6.839863 6.724544 19 C 5.952551 6.313391 6.824446 5.869666 5.395017 20 H 6.262573 6.645719 7.046313 6.340572 5.264801 21 H 8.046493 8.354505 8.947460 7.877383 7.503854 22 H 8.112954 8.343074 9.099696 7.659760 8.315904 23 H 6.414119 6.600614 7.407583 5.766789 7.288168 24 H 3.955066 4.243341 4.946712 3.381997 4.951650 25 H 4.157466 4.538255 4.863483 4.500118 2.894443 26 H 4.370551 5.187573 4.709919 4.559065 3.507716 27 C 4.275333 5.191759 4.722317 3.930016 4.640568 28 C 5.657422 6.543744 6.106755 5.308543 5.765996 29 C 6.599186 7.501304 7.020080 6.071106 7.036098 30 C 6.439649 7.348447 6.808831 5.732976 7.364895 31 C 5.269178 6.180073 5.600245 4.488165 6.524837 32 C 4.029420 4.975110 4.404656 3.388525 5.129990 33 H 3.134587 4.092153 3.454536 2.419405 4.632291 34 H 5.500550 6.367095 5.759186 4.601127 7.095734 35 H 7.393968 8.288161 7.739167 6.621023 8.433613 36 H 7.640890 8.529186 8.068672 7.138458 7.917648 37 H 6.159127 6.994249 6.623287 5.965741 5.819644 11 12 13 14 15 11 H 0.000000 12 H 1.770107 0.000000 13 H 1.776698 1.780679 0.000000 14 C 4.233683 5.422624 4.863595 0.000000 15 C 5.227103 6.148191 5.500999 1.399713 0.000000 16 C 6.526260 7.528308 6.805394 2.423153 1.394111 17 C 6.976688 8.209852 7.482367 2.806171 2.421330 18 C 6.270841 7.686292 7.030096 2.428888 2.791702 19 C 4.898487 6.335955 5.769043 1.399238 2.412373 20 H 4.574128 6.156160 5.687524 2.155462 3.399100 21 H 6.937094 8.455042 7.810139 3.410454 3.878532 22 H 8.050719 9.292166 8.528097 3.892983 3.405963 23 H 7.348798 8.201807 7.451549 3.405067 2.150322 24 H 5.174276 5.800616 5.187310 2.148324 1.084425 25 H 2.296780 3.811072 3.390425 2.127995 3.380571 26 H 3.044052 3.908656 4.470300 3.220315 4.266997 27 C 4.586945 5.075822 5.495943 3.012659 3.387232 28 C 5.510886 6.222641 6.632518 3.397993 3.851964 29 C 6.860496 7.456476 7.887064 4.397041 4.507247 30 C 7.391755 7.725680 8.177224 4.979525 4.748326 31 C 6.734562 6.837044 7.291304 4.731744 4.387803 32 C 5.353011 5.466515 5.911270 3.817948 3.708091 33 H 5.064086 4.897172 5.342325 4.129684 3.947211 34 H 7.439447 7.347414 7.802842 5.555520 5.023576 35 H 8.477527 8.777075 9.234837 5.926155 5.574385 36 H 7.640367 8.351775 8.773815 5.039225 5.206594 37 H 5.364231 6.311866 6.685212 3.403113 4.170702 16 17 18 19 20 16 C 0.000000 17 C 1.396821 0.000000 18 C 2.413790 1.395263 0.000000 19 C 2.782725 2.416150 1.395637 0.000000 20 H 3.871022 3.400804 2.153767 1.088407 0.000000 21 H 3.401581 2.157576 1.086866 2.153665 2.475968 22 H 2.158376 1.086815 2.156821 3.402410 4.299436 23 H 1.086898 2.156532 3.399823 3.869595 4.957853 24 H 2.157518 3.406402 3.876064 3.392621 4.291037 25 H 4.525209 4.770125 3.983335 2.603150 2.371948 26 H 5.409630 5.710644 4.981774 3.709922 3.462746 27 C 4.399687 4.990998 4.747985 3.831306 4.143473 28 C 4.522221 4.775500 4.420057 3.736918 3.971103 29 C 4.876361 5.123599 5.028711 4.678450 5.052309 30 C 5.111857 5.651893 5.849280 5.540366 6.072265 31 C 5.012604 5.843652 6.108517 5.611234 6.192162 32 C 4.664897 5.536664 5.613845 4.850376 5.343228 33 H 5.042517 6.068662 6.192174 5.338815 5.832949 34 H 5.589921 6.549032 6.967723 6.525759 7.169422 35 H 5.744465 6.238205 6.555781 6.413833 6.981386 36 H 5.368543 5.365072 5.203951 5.044620 5.340747 37 H 4.786855 4.760383 4.107078 3.374563 3.348269 21 22 23 24 25 21 H 0.000000 22 H 2.488626 0.000000 23 H 4.301728 2.486612 0.000000 24 H 4.962857 4.304884 2.482423 0.000000 25 H 4.664322 5.834913 5.477717 3.721803 0.000000 26 H 5.619289 6.742865 6.286695 4.453185 2.274342 27 C 5.574624 5.939685 5.040249 3.377849 3.450559 28 C 5.060177 5.604429 5.217872 4.155814 4.052206 29 C 5.611767 5.759825 5.364731 4.762348 5.381154 30 C 6.560364 6.241238 5.348738 4.725154 6.096416 31 C 6.972229 6.552625 5.184627 4.065476 5.719313 32 C 6.532148 6.412050 5.028880 3.332022 4.489515 33 H 7.171484 6.979633 5.331587 3.312866 4.579237 34 H 7.867805 7.195717 5.572709 4.525947 6.577700 35 H 7.205379 6.680366 5.839250 5.549018 7.153805 36 H 5.599131 5.860647 5.866781 5.606444 6.045669 37 H 4.570705 5.585678 5.626736 4.673905 3.783986 26 27 28 29 30 26 H 0.000000 27 C 2.133335 0.000000 28 C 2.645751 1.400651 0.000000 29 C 4.012545 2.429723 1.394108 0.000000 30 C 4.778965 2.809793 2.417105 1.396394 0.000000 31 C 4.512382 2.426024 2.782379 2.412224 1.395393 32 C 3.356638 1.398284 2.409443 2.788304 2.420971 33 H 3.676778 2.146256 3.389992 3.872286 3.404652 34 H 5.453854 3.407257 3.869460 3.399291 2.155840 35 H 5.843544 3.896642 3.402982 2.158123 1.086850 36 H 4.704913 3.411025 2.151930 1.086895 2.157892 37 H 2.449610 2.156455 1.087868 2.150958 3.400518 31 32 33 34 35 31 C 0.000000 32 C 1.395899 0.000000 33 H 2.157309 1.084290 0.000000 34 H 1.087137 2.152311 2.481974 0.000000 35 H 2.157990 3.406634 4.304104 2.487280 0.000000 36 H 3.399762 3.875161 4.959062 4.301085 2.489059 37 H 3.870216 3.396413 4.289136 4.957277 4.298356 36 37 36 H 0.000000 37 H 2.472058 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 0.936187 0.439304 -1.042865 2 6 0 0.761302 -1.062218 -0.577024 3 8 0 1.707552 -1.173771 0.479537 4 6 0 2.802252 -0.329866 0.151535 5 8 0 2.228928 0.784064 -0.547106 6 6 0 3.437398 0.161055 1.444760 7 1 0 3.880289 -0.676825 1.991833 8 1 0 4.221767 0.891018 1.224415 9 1 0 2.678920 0.631056 2.076041 10 6 0 3.808533 -1.046779 -0.756753 11 1 0 3.329677 -1.394952 -1.677049 12 1 0 4.615208 -0.361494 -1.034670 13 1 0 4.239855 -1.910690 -0.240996 14 6 0 -0.605423 -1.506913 -0.119319 15 6 0 -1.035139 -1.305566 1.197496 16 6 0 -2.311441 -1.706342 1.589891 17 6 0 -3.176008 -2.307242 0.671986 18 6 0 -2.752788 -2.514845 -0.641234 19 6 0 -1.471043 -2.122701 -1.030019 20 1 0 -1.137896 -2.302714 -2.050430 21 1 0 -3.413687 -2.991811 -1.360257 22 1 0 -4.170562 -2.618108 0.980843 23 1 0 -2.632617 -1.548769 2.616227 24 1 0 -0.358882 -0.846127 1.909936 25 1 0 1.067884 -1.700343 -1.419699 26 1 0 0.956158 0.453605 -2.141265 27 6 0 -0.111487 1.430063 -0.573533 28 6 0 -1.283854 1.598144 -1.321281 29 6 0 -2.275596 2.484308 -0.903313 30 6 0 -2.101742 3.226781 0.266484 31 6 0 -0.929751 3.076912 1.008845 32 6 0 0.059394 2.185002 0.590969 33 1 0 0.981726 2.087178 1.152590 34 1 0 -0.780694 3.660119 1.914118 35 1 0 -2.870566 3.922958 0.591275 36 1 0 -3.179990 2.600823 -1.494782 37 1 0 -1.423185 1.028139 -2.237326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4716934 0.3603423 0.2511946 ********************************************************************** 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 -- -19.15609 -19.14982 -10.28959 -10.24661 -10.24446 Alpha occ. eigenvalues -- -10.19383 -10.18892 -10.18886 -10.18805 -10.18694 Alpha occ. eigenvalues -- -10.18605 -10.18485 -10.18409 -10.18396 -10.18346 Alpha occ. eigenvalues -- -10.18320 -10.18048 -10.17763 -10.17730 -1.08693 Alpha occ. eigenvalues -- -0.99384 -0.85585 -0.84634 -0.80534 -0.75336 Alpha occ. eigenvalues -- -0.74924 -0.74043 -0.73700 -0.70236 -0.68859 Alpha occ. eigenvalues -- -0.64284 -0.60682 -0.59896 -0.58929 -0.57230 Alpha occ. eigenvalues -- -0.56977 -0.52133 -0.51100 -0.49532 -0.48221 Alpha occ. eigenvalues -- -0.47225 -0.45793 -0.44903 -0.44469 -0.43195 Alpha occ. eigenvalues -- -0.42831 -0.41698 -0.41485 -0.41199 -0.40805 Alpha occ. eigenvalues -- -0.39011 -0.38937 -0.38509 -0.37069 -0.36730 Alpha occ. eigenvalues -- -0.35510 -0.34847 -0.34260 -0.33964 -0.33592 Alpha occ. eigenvalues -- -0.32970 -0.32692 -0.27180 -0.26076 -0.24787 Alpha occ. eigenvalues -- -0.24212 -0.23895 -0.23378 Alpha virt. eigenvalues -- -0.00500 -0.00120 0.00395 0.01022 0.07824 Alpha virt. eigenvalues -- 0.09206 0.09888 0.10522 0.11721 0.12603 Alpha virt. eigenvalues -- 0.13963 0.14352 0.14787 0.15303 0.16236 Alpha virt. eigenvalues -- 0.16666 0.17250 0.17634 0.17819 0.18318 Alpha virt. eigenvalues -- 0.19130 0.19395 0.20334 0.20710 0.20865 Alpha virt. eigenvalues -- 0.21565 0.23413 0.24838 0.26536 0.26913 Alpha virt. eigenvalues -- 0.27091 0.28864 0.29731 0.30868 0.31302 Alpha virt. eigenvalues -- 0.31948 0.33525 0.34153 0.34934 0.36502 Alpha virt. eigenvalues -- 0.38914 0.45497 0.46546 0.48784 0.49429 Alpha virt. eigenvalues -- 0.51802 0.52992 0.53316 0.54142 0.54425 Alpha virt. eigenvalues -- 0.54805 0.55371 0.56961 0.57421 0.58395 Alpha virt. eigenvalues -- 0.58578 0.59139 0.59481 0.59591 0.60179 Alpha virt. eigenvalues -- 0.60917 0.61156 0.61492 0.61748 0.61889 Alpha virt. eigenvalues -- 0.62056 0.62570 0.62839 0.63579 0.64454 Alpha virt. eigenvalues -- 0.65486 0.66475 0.67710 0.68021 0.68950 Alpha virt. eigenvalues -- 0.71124 0.71767 0.74574 0.76018 0.77635 Alpha virt. eigenvalues -- 0.79611 0.80531 0.82663 0.82891 0.83852 Alpha virt. eigenvalues -- 0.83984 0.84306 0.84592 0.85001 0.85465 Alpha virt. eigenvalues -- 0.85937 0.86910 0.88186 0.88467 0.89773 Alpha virt. eigenvalues -- 0.90958 0.91172 0.91952 0.92357 0.93061 Alpha virt. eigenvalues -- 0.94257 0.95130 0.95484 0.95847 0.98560 Alpha virt. eigenvalues -- 0.98699 1.00179 1.00297 1.01736 1.05253 Alpha virt. eigenvalues -- 1.06392 1.07776 1.08153 1.10332 1.11696 Alpha virt. eigenvalues -- 1.12669 1.15244 1.15801 1.16642 1.16884 Alpha virt. eigenvalues -- 1.18433 1.18699 1.22651 1.24422 1.25960 Alpha virt. eigenvalues -- 1.26891 1.29508 1.34290 1.35923 1.37404 Alpha virt. eigenvalues -- 1.41126 1.42562 1.43465 1.44086 1.45332 Alpha virt. eigenvalues -- 1.46101 1.48333 1.49120 1.49383 1.49769 Alpha virt. eigenvalues -- 1.50159 1.51637 1.52126 1.52427 1.53969 Alpha virt. eigenvalues -- 1.56146 1.57470 1.63999 1.67087 1.67971 Alpha virt. eigenvalues -- 1.74872 1.76337 1.77506 1.79197 1.80165 Alpha virt. eigenvalues -- 1.81249 1.82445 1.83068 1.84602 1.85493 Alpha virt. eigenvalues -- 1.86484 1.88224 1.89151 1.90813 1.91056 Alpha virt. eigenvalues -- 1.91787 1.94272 1.95510 1.96444 1.97751 Alpha virt. eigenvalues -- 1.98162 1.99252 2.03494 2.05101 2.06407 Alpha virt. eigenvalues -- 2.07009 2.10382 2.13108 2.14079 2.14493 Alpha virt. eigenvalues -- 2.14669 2.16197 2.16725 2.17267 2.17720 Alpha virt. eigenvalues -- 2.18788 2.20434 2.21764 2.23342 2.24384 Alpha virt. eigenvalues -- 2.25166 2.26353 2.28138 2.29145 2.31105 Alpha virt. eigenvalues -- 2.31664 2.31861 2.32554 2.34423 2.37257 Alpha virt. eigenvalues -- 2.40243 2.41493 2.45079 2.49132 2.50428 Alpha virt. eigenvalues -- 2.53081 2.57708 2.59139 2.59602 2.60952 Alpha virt. eigenvalues -- 2.64680 2.66083 2.66207 2.67266 2.71869 Alpha virt. eigenvalues -- 2.72575 2.73211 2.74182 2.75090 2.76192 Alpha virt. eigenvalues -- 2.76476 2.77006 2.81117 2.83164 2.85400 Alpha virt. eigenvalues -- 2.87286 2.91071 2.96171 3.03195 3.09527 Alpha virt. eigenvalues -- 3.09703 3.11293 3.41830 3.42041 4.06309 Alpha virt. eigenvalues -- 4.07101 4.10000 4.10669 4.12195 4.12965 Alpha virt. eigenvalues -- 4.17005 4.22594 4.25499 4.30490 4.32410 Alpha virt. eigenvalues -- 4.33866 4.35293 4.44017 4.46224 4.64882 Alpha virt. eigenvalues -- 4.70584 4.72618 4.74445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051051 0.261983 -0.034456 -0.047986 0.211570 0.005330 2 C 0.261983 5.056968 0.190438 -0.039122 -0.029104 0.006494 3 O -0.034456 0.190438 8.353682 0.223315 -0.057239 -0.049431 4 C -0.047986 -0.039122 0.223315 4.474552 0.214756 0.389201 5 O 0.211570 -0.029104 -0.057239 0.214756 8.366096 -0.048503 6 C 0.005330 0.006494 -0.049431 0.389201 -0.048503 5.190565 7 H -0.000237 -0.000117 -0.000960 -0.021187 0.003337 0.353992 8 H 0.000030 -0.000217 0.003294 -0.022578 -0.001013 0.358498 9 H -0.000052 -0.000149 0.000969 -0.017917 -0.001512 0.354401 10 C -0.004802 -0.007457 -0.055759 0.361908 -0.061304 -0.098756 11 H 0.001142 0.000847 -0.003187 -0.020970 -0.001570 0.005110 12 H 0.000054 0.000040 0.003356 -0.020054 0.001097 -0.001064 13 H 0.000076 0.000058 0.000563 -0.022090 0.003494 0.000096 14 C -0.030545 0.359351 -0.033006 0.004368 0.001520 -0.000150 15 C -0.008626 -0.052818 0.000176 0.000247 0.000201 -0.000132 16 C -0.000010 0.006045 0.000492 0.000010 0.000000 -0.000002 17 C 0.000026 0.000469 0.000004 0.000000 0.000000 0.000000 18 C -0.000118 0.005871 -0.000073 0.000003 0.000000 0.000000 19 C -0.000108 -0.047143 0.002057 -0.000036 -0.000036 0.000000 20 H 0.000086 -0.009890 0.000052 -0.000006 -0.000004 0.000000 21 H 0.000001 -0.000176 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 -0.000188 -0.000001 0.000000 0.000000 0.000000 24 H 0.000832 -0.012972 0.012710 -0.000313 -0.000055 -0.000067 25 H -0.054658 0.345093 -0.045042 -0.000382 -0.000310 -0.000379 26 H 0.357508 -0.040750 0.003154 0.004229 -0.040990 -0.000422 27 C 0.324151 -0.026958 -0.002649 -0.000049 -0.043812 0.000549 28 C -0.050613 -0.004855 0.000016 -0.000015 0.002415 -0.000007 29 C 0.005498 -0.000143 0.000002 0.000004 -0.000070 0.000000 30 C 0.000328 0.000025 -0.000001 -0.000001 -0.000008 0.000000 31 C 0.006338 0.000010 0.000020 0.000035 0.000687 -0.000026 32 C -0.044526 -0.003082 0.001738 0.000866 -0.000135 -0.001521 33 H -0.013037 0.000519 -0.000066 -0.000863 0.011640 0.000489 34 H -0.000175 0.000000 0.000000 0.000000 0.000004 0.000000 35 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000156 0.000001 0.000000 0.000000 0.000000 0.000000 37 H -0.008806 0.000626 0.000002 -0.000005 0.000070 0.000000 7 8 9 10 11 12 1 C -0.000237 0.000030 -0.000052 -0.004802 0.001142 0.000054 2 C -0.000117 -0.000217 -0.000149 -0.007457 0.000847 0.000040 3 O -0.000960 0.003294 0.000969 -0.055759 -0.003187 0.003356 4 C -0.021187 -0.022578 -0.017917 0.361908 -0.020970 -0.020054 5 O 0.003337 -0.001013 -0.001512 -0.061304 -0.001570 0.001097 6 C 0.353992 0.358498 0.354401 -0.098756 0.005110 -0.001064 7 H 0.562865 -0.028581 -0.025124 0.000115 -0.000036 0.000190 8 H -0.028581 0.557424 -0.024918 -0.000141 -0.000038 0.001214 9 H -0.025124 -0.024918 0.542105 0.005977 -0.000197 -0.000105 10 C 0.000115 -0.000141 0.005977 5.247818 0.361141 0.352080 11 H -0.000036 -0.000038 -0.000197 0.361141 0.560245 -0.027175 12 H 0.000190 0.001214 -0.000105 0.352080 -0.027175 0.563159 13 H 0.000885 0.000221 -0.000056 0.349541 -0.026643 -0.027500 14 C 0.000011 0.000000 -0.000046 0.000091 0.000065 0.000002 15 C -0.000001 0.000002 -0.000065 0.000048 -0.000004 -0.000001 16 C 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 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 0.000001 0.000002 -0.000009 0.000000 20 H 0.000000 0.000000 0.000000 0.000002 -0.000005 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000006 0.000001 0.000715 0.000059 -0.000001 -0.000001 25 H -0.000013 0.000019 0.000037 0.004325 0.003063 -0.000388 26 H 0.000010 -0.000007 0.000015 0.001602 -0.000189 -0.000089 27 C -0.000016 0.000010 0.000016 -0.000202 0.000062 -0.000008 28 C 0.000000 0.000000 0.000008 0.000010 -0.000001 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 0.000000 0.000000 0.000040 0.000001 0.000000 0.000000 32 C 0.000028 -0.000003 -0.000420 0.000051 -0.000001 -0.000001 33 H -0.000002 0.000106 0.004452 0.000102 -0.000001 -0.000001 34 H 0.000000 0.000000 -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 0.000000 0.000000 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000076 -0.030545 -0.008626 -0.000010 0.000026 -0.000118 2 C 0.000058 0.359351 -0.052818 0.006045 0.000469 0.005871 3 O 0.000563 -0.033006 0.000176 0.000492 0.000004 -0.000073 4 C -0.022090 0.004368 0.000247 0.000010 0.000000 0.000003 5 O 0.003494 0.001520 0.000201 0.000000 0.000000 0.000000 6 C 0.000096 -0.000150 -0.000132 -0.000002 0.000000 0.000000 7 H 0.000885 0.000011 -0.000001 0.000000 0.000000 0.000000 8 H 0.000221 0.000000 0.000002 0.000000 0.000000 0.000000 9 H -0.000056 -0.000046 -0.000065 0.000002 0.000000 0.000000 10 C 0.349541 0.000091 0.000048 0.000000 0.000000 0.000000 11 H -0.026643 0.000065 -0.000004 0.000000 0.000000 0.000000 12 H -0.027500 0.000002 -0.000001 0.000000 0.000000 0.000000 13 H 0.568871 -0.000040 0.000001 0.000000 0.000000 0.000000 14 C -0.000040 4.703367 0.527979 -0.016332 -0.034102 -0.013030 15 C 0.000001 0.527979 4.970583 0.509131 -0.034526 -0.044768 16 C 0.000000 -0.016332 0.509131 4.883530 0.545151 -0.025586 17 C 0.000000 -0.034102 -0.034526 0.545151 4.850749 0.552529 18 C 0.000000 -0.013030 -0.044768 -0.025586 0.552529 4.865147 19 C 0.000000 0.517370 -0.049892 -0.045157 -0.036807 0.518998 20 H 0.000000 -0.048102 0.006462 0.000365 0.004778 -0.045182 21 H 0.000000 0.003536 0.000831 0.004565 -0.042930 0.356821 22 H 0.000000 0.000656 0.004567 -0.043144 0.358854 -0.043413 23 H 0.000000 0.003392 -0.039483 0.357628 -0.043633 0.004579 24 H -0.000001 -0.042192 0.352522 -0.044373 0.004601 0.000269 25 H 0.000110 -0.052724 0.007991 -0.000115 0.000003 0.000096 26 H -0.000061 0.001383 -0.000005 0.000008 0.000000 0.000000 27 C 0.000009 -0.005375 0.004210 -0.000178 0.000034 -0.000053 28 C 0.000000 0.002397 0.000997 -0.000202 0.000001 0.000011 29 C 0.000000 -0.000138 -0.000150 0.000089 0.000007 -0.000016 30 C 0.000000 0.000046 -0.000004 0.000003 -0.000003 0.000000 31 C 0.000000 -0.000182 0.000058 -0.000013 0.000000 0.000000 32 C -0.000001 -0.000602 0.000360 0.000024 0.000005 -0.000004 33 H -0.000002 0.000101 -0.000147 -0.000001 0.000000 0.000000 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 -0.000004 -0.000002 0.000001 0.000002 0.000000 37 H 0.000000 0.000079 -0.000023 -0.000021 -0.000002 0.000097 19 20 21 22 23 24 1 C -0.000108 0.000086 0.000001 0.000000 0.000000 0.000832 2 C -0.047143 -0.009890 -0.000176 0.000007 -0.000188 -0.012972 3 O 0.002057 0.000052 0.000000 0.000000 -0.000001 0.012710 4 C -0.000036 -0.000006 0.000000 0.000000 0.000000 -0.000313 5 O -0.000036 -0.000004 0.000000 0.000000 0.000000 -0.000055 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000067 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000715 10 C 0.000002 0.000002 0.000000 0.000000 0.000000 0.000059 11 H -0.000009 -0.000005 0.000000 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 14 C 0.517370 -0.048102 0.003536 0.000656 0.003392 -0.042192 15 C -0.049892 0.006462 0.000831 0.004567 -0.039483 0.352522 16 C -0.045157 0.000365 0.004565 -0.043144 0.357628 -0.044373 17 C -0.036807 0.004778 -0.042930 0.358854 -0.043633 0.004601 18 C 0.518998 -0.045182 0.356821 -0.043413 0.004579 0.000269 19 C 5.007035 0.352050 -0.039841 0.004858 0.000934 0.006698 20 H 0.352050 0.615643 -0.005587 -0.000182 0.000018 -0.000160 21 H -0.039841 -0.005587 0.600240 -0.005562 -0.000187 0.000017 22 H 0.004858 -0.000182 -0.005562 0.600726 -0.005560 -0.000163 23 H 0.000934 0.000018 -0.000187 -0.005560 0.597415 -0.005093 24 H 0.006698 -0.000160 0.000017 -0.000163 -0.005093 0.580754 25 H -0.005998 0.008171 -0.000006 0.000000 0.000003 0.000456 26 H 0.001012 0.000093 0.000000 0.000000 0.000000 0.000000 27 C -0.002076 0.000036 -0.000001 0.000000 -0.000003 0.000129 28 C 0.000831 -0.000032 0.000000 0.000000 0.000000 0.000017 29 C -0.000015 -0.000002 0.000000 0.000000 0.000000 -0.000017 30 C 0.000005 0.000000 0.000000 0.000000 0.000002 -0.000012 31 C -0.000002 0.000000 0.000000 0.000000 0.000001 0.000199 32 C 0.000155 0.000000 0.000000 0.000000 -0.000008 0.001679 33 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000156 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000009 -0.000001 0.000000 0.000000 0.000000 0.000000 37 H 0.001882 0.000366 -0.000005 0.000000 0.000000 -0.000005 25 26 27 28 29 30 1 C -0.054658 0.357508 0.324151 -0.050613 0.005498 0.000328 2 C 0.345093 -0.040750 -0.026958 -0.004855 -0.000143 0.000025 3 O -0.045042 0.003154 -0.002649 0.000016 0.000002 -0.000001 4 C -0.000382 0.004229 -0.000049 -0.000015 0.000004 -0.000001 5 O -0.000310 -0.040990 -0.043812 0.002415 -0.000070 -0.000008 6 C -0.000379 -0.000422 0.000549 -0.000007 0.000000 0.000000 7 H -0.000013 0.000010 -0.000016 0.000000 0.000000 0.000000 8 H 0.000019 -0.000007 0.000010 0.000000 0.000000 0.000000 9 H 0.000037 0.000015 0.000016 0.000008 0.000000 0.000000 10 C 0.004325 0.001602 -0.000202 0.000010 0.000000 0.000000 11 H 0.003063 -0.000189 0.000062 -0.000001 0.000000 0.000000 12 H -0.000388 -0.000089 -0.000008 0.000000 0.000000 0.000000 13 H 0.000110 -0.000061 0.000009 0.000000 0.000000 0.000000 14 C -0.052724 0.001383 -0.005375 0.002397 -0.000138 0.000046 15 C 0.007991 -0.000005 0.004210 0.000997 -0.000150 -0.000004 16 C -0.000115 0.000008 -0.000178 -0.000202 0.000089 0.000003 17 C 0.000003 0.000000 0.000034 0.000001 0.000007 -0.000003 18 C 0.000096 0.000000 -0.000053 0.000011 -0.000016 0.000000 19 C -0.005998 0.001012 -0.002076 0.000831 -0.000015 0.000005 20 H 0.008171 0.000093 0.000036 -0.000032 -0.000002 0.000000 21 H -0.000006 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 0.000003 0.000000 -0.000003 0.000000 0.000000 0.000002 24 H 0.000456 0.000000 0.000129 0.000017 -0.000017 -0.000012 25 H 0.663415 -0.005306 0.004402 0.000326 0.000004 0.000000 26 H -0.005306 0.645986 -0.068268 -0.002541 0.000080 -0.000008 27 C 0.004402 -0.068268 4.771964 0.504004 -0.011154 -0.034570 28 C 0.000326 -0.002541 0.504004 4.995856 0.522922 -0.035803 29 C 0.000004 0.000080 -0.011154 0.522922 4.860805 0.549330 30 C 0.000000 -0.000008 -0.034570 -0.035803 0.549330 4.854008 31 C 0.000005 -0.000051 -0.018151 -0.045304 -0.026150 0.546780 32 C -0.000055 0.005911 0.539523 -0.047852 -0.044680 -0.033465 33 H -0.000022 0.000280 -0.038982 0.006941 0.000284 0.004510 34 H 0.000000 0.000003 0.003459 0.000956 0.004553 -0.043680 35 H 0.000000 0.000000 0.000713 0.004820 -0.043173 0.358339 36 H 0.000000 -0.000002 0.003540 -0.039812 0.356998 -0.043592 37 H -0.000115 0.006515 -0.051197 0.353768 -0.044691 0.004853 31 32 33 34 35 36 1 C 0.006338 -0.044526 -0.013037 -0.000175 0.000008 -0.000156 2 C 0.000010 -0.003082 0.000519 0.000000 0.000000 0.000001 3 O 0.000020 0.001738 -0.000066 0.000000 0.000000 0.000000 4 C 0.000035 0.000866 -0.000863 0.000000 0.000000 0.000000 5 O 0.000687 -0.000135 0.011640 0.000004 0.000000 0.000000 6 C -0.000026 -0.001521 0.000489 0.000000 0.000000 0.000000 7 H 0.000000 0.000028 -0.000002 0.000000 0.000000 0.000000 8 H 0.000000 -0.000003 0.000106 0.000000 0.000000 0.000000 9 H 0.000040 -0.000420 0.004452 -0.000002 0.000000 0.000000 10 C 0.000001 0.000051 0.000102 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 12 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 13 H 0.000000 -0.000001 -0.000002 0.000000 0.000000 0.000000 14 C -0.000182 -0.000602 0.000101 0.000000 0.000000 -0.000004 15 C 0.000058 0.000360 -0.000147 -0.000001 0.000000 -0.000002 16 C -0.000013 0.000024 -0.000001 0.000000 0.000000 0.000001 17 C 0.000000 0.000005 0.000000 0.000000 0.000000 0.000002 18 C 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 19 C -0.000002 0.000155 -0.000001 0.000000 0.000000 -0.000009 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000008 0.000000 0.000000 0.000000 0.000000 24 H 0.000199 0.001679 0.000156 -0.000001 0.000000 0.000000 25 H 0.000005 -0.000055 -0.000022 0.000000 0.000000 0.000000 26 H -0.000051 0.005911 0.000280 0.000003 0.000000 -0.000002 27 C -0.018151 0.539523 -0.038982 0.003459 0.000713 0.003540 28 C -0.045304 -0.047852 0.006941 0.000956 0.004820 -0.039812 29 C -0.026150 -0.044680 0.000284 0.004553 -0.043173 0.356998 30 C 0.546780 -0.033465 0.004510 -0.043680 0.358339 -0.043592 31 C 4.892372 0.503458 -0.047491 0.357722 -0.043372 0.004667 32 C 0.503458 4.980584 0.348643 -0.041120 0.004512 0.000807 33 H -0.047491 0.348643 0.585770 -0.004907 -0.000170 0.000017 34 H 0.357722 -0.041120 -0.004907 0.602165 -0.005584 -0.000189 35 H -0.043372 0.004512 -0.000170 -0.005584 0.603144 -0.005545 36 H 0.004667 0.000807 0.000017 -0.000189 -0.005545 0.601527 37 H 0.000413 0.006275 -0.000164 0.000019 -0.000183 -0.005722 37 1 C -0.008806 2 C 0.000626 3 O 0.000002 4 C -0.000005 5 O 0.000070 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000001 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000079 15 C -0.000023 16 C -0.000021 17 C -0.000002 18 C 0.000097 19 C 0.001882 20 H 0.000366 21 H -0.000005 22 H 0.000000 23 H 0.000000 24 H -0.000005 25 H -0.000115 26 H 0.006515 27 C -0.051197 28 C 0.353768 29 C -0.044691 30 C 0.004853 31 C 0.000413 32 C 0.006275 33 H -0.000164 34 H 0.000019 35 H -0.000183 36 H -0.005722 37 H 0.615685 Mulliken charges: 1 1 C 0.072899 2 C 0.040296 3 O -0.514172 4 C 0.540081 5 O -0.531221 6 C -0.464264 7 H 0.154833 8 H 0.156678 9 H 0.161826 10 C -0.456455 11 H 0.148353 12 H 0.155193 13 H 0.152470 14 C 0.150857 15 C -0.155716 16 C -0.131913 17 C -0.125209 18 C -0.132179 19 C -0.186757 20 H 0.121026 21 H 0.128283 22 H 0.128357 23 H 0.130187 24 H 0.143605 25 H 0.127992 26 H 0.130901 27 C 0.146888 28 C -0.169257 29 C -0.130175 30 C -0.127082 31 C -0.132064 32 C -0.177143 33 H 0.141847 34 H 0.126781 35 H 0.126493 36 H 0.127474 37 H 0.120287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.203800 2 C 0.168289 3 O -0.514172 4 C 0.540081 5 O -0.531221 6 C 0.009073 10 C -0.000439 14 C 0.150857 15 C -0.012111 16 C -0.001726 17 C 0.003147 18 C -0.003896 19 C -0.065730 27 C 0.146888 28 C -0.048970 29 C -0.002702 30 C -0.000589 31 C -0.005283 32 C -0.035296 Electronic spatial extent (au): = 4735.2369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3344 Y= -0.4605 Z= -0.4418 Tot= 0.7205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.7471 YY= -113.9492 ZZ= -104.1327 XY= -1.4559 XZ= 1.4429 YZ= 5.9117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8625 YY= -7.3395 ZZ= 2.4770 XY= -1.4559 XZ= 1.4429 YZ= 5.9117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7814 YYY= 8.3386 ZZZ= 0.7695 XYY= -11.7013 XXY= -10.8436 XXZ= 5.8084 XZZ= 0.0406 YZZ= -3.2714 YYZ= 5.0317 XYZ= 3.8002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3097.2735 YYYY= -2436.8205 ZZZZ= -754.2738 XXXY= 12.5286 XXXZ= 20.0027 YYYX= -39.7365 YYYZ= 70.6488 ZZZX= -4.4161 ZZZY= 9.3938 XXYY= -873.8377 XXZZ= -652.7907 YYZZ= -508.9477 XXYZ= -5.0693 YYXZ= 3.8774 ZZXY= 6.8977 N-N= 1.437314396779D+03 E-N=-4.754029528201D+03 KE= 8.014482867507D+02 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C17H18O2\BESSELMAN\04-Apr-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C17H18O2 R,S hydro benzoin acetal\\0,1\C,0.0532157307,0.0529653798,-0.0901254402\C,-0.103 3323998,-0.0316208194,1.481657041\O,1.246307719,-0.0974543649,1.926958 9625\C,1.9795128254,-0.8045584244,0.9367362312\O,1.3678690554,-0.45490 38513,-0.3127721911\C,3.4165678687,-0.3030328901,0.9504915626\H,3.8994 076676,-0.5611344498,1.8979806954\H,3.9813757705,-0.7592747213,0.13228 16559\H,3.4319075883,0.7835512778,0.8329934147\C,1.8889780793,-2.32045 43626,1.1498468624\H,0.8479908978,-2.6577122726,1.1411504896\H,2.41949 04307,-2.8428093139,0.3477984754\H,2.3363344622,-2.5981041534,2.109622 0763\C,-0.8427441277,1.0819772175,2.1804805195\C,-0.1954411697,2.26536 10119,2.5543757552\C,-0.906404575,3.2885556372,3.1797944624\C,-2.27240 02014,3.1456544129,3.4342416269\C,-2.923222982,1.9670663791,3.06801850 62\C,-2.2080567943,0.9393381823,2.4514848178\H,-2.715186852,0.01428615 14,2.1836651855\H,-3.9833978046,1.8413481354,3.2717385079\H,-2.8239747 405,3.9453436032,3.9215084196\H,-0.392215945,4.2012553852,3.4695135306 \H,0.8667661827,2.3702398658,2.3628203258\H,-0.6153879372,-0.979803439 9,1.70536813\H,-0.6783821157,-0.6313898303,-0.5412450427\C,-0.11979952 33,1.4193356819,-0.724627664\C,-1.4022884714,1.8555814479,-1.080624245 8\C,-1.5961543932,3.1157634679,-1.6444452331\C,-0.5037070075,3.9551163 087,-1.87239465\C,0.7791301531,3.5218486551,-1.5351552209\C,0.96990863 73,2.2616850523,-0.96583546\H,1.9687963986,1.9134752405,-0.7278071696\ H,1.6366300582,4.1638493699,-1.7206186761\H,-0.6513083321,4.9355555801 ,-2.3175858159\H,-2.5985681458,3.4389596789,-1.912868537\H,-2.25728934 28,1.2043558556,-0.9122952169\\Version=EM64L-G09RevD.01\State=1-A\HF=- 809.0930816\RMSD=3.526e-09\RMSF=7.590e-06\Dipole=-0.252243,-0.0723668, 0.107182\Quadrupole=4.3590522,3.3077978,-7.66685,0.0444192,0.082781,-0 .6230844\PG=C01 [X(C17H18O2)]\\@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 1 hours 50 minutes 39.9 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 08:13:22 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-13362/250098/Gau-24762.chk" -------------------------------- C17H18O2 R,S hydrobenzoin acetal -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0532157307,0.0529653798,-0.0901254402 C,0,-0.1033323998,-0.0316208194,1.481657041 O,0,1.246307719,-0.0974543649,1.9269589625 C,0,1.9795128254,-0.8045584244,0.9367362312 O,0,1.3678690554,-0.4549038513,-0.3127721911 C,0,3.4165678687,-0.3030328901,0.9504915626 H,0,3.8994076676,-0.5611344498,1.8979806954 H,0,3.9813757705,-0.7592747213,0.1322816559 H,0,3.4319075883,0.7835512778,0.8329934147 C,0,1.8889780793,-2.3204543626,1.1498468624 H,0,0.8479908978,-2.6577122726,1.1411504896 H,0,2.4194904307,-2.8428093139,0.3477984754 H,0,2.3363344622,-2.5981041534,2.1096220763 C,0,-0.8427441277,1.0819772175,2.1804805195 C,0,-0.1954411697,2.2653610119,2.5543757552 C,0,-0.906404575,3.2885556372,3.1797944624 C,0,-2.2724002014,3.1456544129,3.4342416269 C,0,-2.923222982,1.9670663791,3.0680185062 C,0,-2.2080567943,0.9393381823,2.4514848178 H,0,-2.715186852,0.0142861514,2.1836651855 H,0,-3.9833978046,1.8413481354,3.2717385079 H,0,-2.8239747405,3.9453436032,3.9215084196 H,0,-0.392215945,4.2012553852,3.4695135306 H,0,0.8667661827,2.3702398658,2.3628203258 H,0,-0.6153879372,-0.9798034399,1.70536813 H,0,-0.6783821157,-0.6313898303,-0.5412450427 C,0,-0.1197995233,1.4193356819,-0.724627664 C,0,-1.4022884714,1.8555814479,-1.0806242458 C,0,-1.5961543932,3.1157634679,-1.6444452331 C,0,-0.5037070075,3.9551163087,-1.87239465 C,0,0.7791301531,3.5218486551,-1.5351552209 C,0,0.9699086373,2.2616850523,-0.96583546 H,0,1.9687963986,1.9134752405,-0.7278071696 H,0,1.6366300582,4.1638493699,-1.7206186761 H,0,-0.6513083321,4.9355555801,-2.3175858159 H,0,-2.5985681458,3.4389596789,-1.912868537 H,0,-2.2572893428,1.2043558556,-0.9122952169 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5818 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4268 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.5164 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4227 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5084 calculate D2E/DX2 analytically ! ! R7 R(2,25) 1.1006 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4206 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4344 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5221 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.5335 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0943 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.093 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0943 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0943 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3997 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.3992 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3941 calculate D2E/DX2 analytically ! ! R21 R(15,24) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3968 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.0868 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.3956 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.0869 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.0884 calculate D2E/DX2 analytically ! ! R29 R(27,28) 1.4007 calculate D2E/DX2 analytically ! ! R30 R(27,32) 1.3983 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.3941 calculate D2E/DX2 analytically ! ! R32 R(28,37) 1.0879 calculate D2E/DX2 analytically ! ! R33 R(29,30) 1.3964 calculate D2E/DX2 analytically ! ! R34 R(29,36) 1.0869 calculate D2E/DX2 analytically ! ! R35 R(30,31) 1.3954 calculate D2E/DX2 analytically ! ! R36 R(30,35) 1.0868 calculate D2E/DX2 analytically ! ! R37 R(31,32) 1.3959 calculate D2E/DX2 analytically ! ! R38 R(31,34) 1.0871 calculate D2E/DX2 analytically ! ! R39 R(32,33) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.1327 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 107.9862 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 116.9145 calculate D2E/DX2 analytically ! ! A4 A(5,1,26) 109.1326 calculate D2E/DX2 analytically ! ! A5 A(5,1,27) 111.1346 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 108.269 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 102.6853 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.9948 calculate D2E/DX2 analytically ! ! A9 A(1,2,25) 107.1029 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 110.743 calculate D2E/DX2 analytically ! ! A11 A(3,2,25) 109.7471 calculate D2E/DX2 analytically ! ! A12 A(14,2,25) 108.2884 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.1258 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 105.4129 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 108.4801 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 111.3891 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 109.2763 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 109.6846 calculate D2E/DX2 analytically ! ! A19 A(6,4,10) 112.3459 calculate D2E/DX2 analytically ! ! A20 A(1,5,4) 110.1033 calculate D2E/DX2 analytically ! ! A21 A(4,6,7) 110.2847 calculate D2E/DX2 analytically ! ! A22 A(4,6,8) 110.0771 calculate D2E/DX2 analytically ! ! A23 A(4,6,9) 109.8664 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 108.7497 calculate D2E/DX2 analytically ! ! A25 A(7,6,9) 108.7449 calculate D2E/DX2 analytically ! ! A26 A(8,6,9) 109.0847 calculate D2E/DX2 analytically ! ! A27 A(4,10,11) 111.0832 calculate D2E/DX2 analytically ! ! A28 A(4,10,12) 109.9608 calculate D2E/DX2 analytically ! ! A29 A(4,10,13) 110.3918 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.9526 calculate D2E/DX2 analytically ! ! A31 A(11,10,13) 108.5147 calculate D2E/DX2 analytically ! ! A32 A(12,10,13) 108.8686 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 121.4151 calculate D2E/DX2 analytically ! ! A34 A(2,14,19) 119.5242 calculate D2E/DX2 analytically ! ! A35 A(15,14,19) 119.0577 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 120.2984 calculate D2E/DX2 analytically ! ! A37 A(14,15,24) 119.1804 calculate D2E/DX2 analytically ! ! A38 A(16,15,24) 120.5167 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 120.3551 calculate D2E/DX2 analytically ! ! A40 A(15,16,23) 119.6456 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 119.9994 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 119.6541 calculate D2E/DX2 analytically ! ! A43 A(16,17,22) 120.1794 calculate D2E/DX2 analytically ! ! A44 A(18,17,22) 120.165 calculate D2E/DX2 analytically ! ! A45 A(17,18,19) 119.9311 calculate D2E/DX2 analytically ! ! A46 A(17,18,21) 120.2322 calculate D2E/DX2 analytically ! ! A47 A(19,18,21) 119.8328 calculate D2E/DX2 analytically ! ! A48 A(14,19,18) 120.697 calculate D2E/DX2 analytically ! ! A49 A(14,19,20) 119.579 calculate D2E/DX2 analytically ! ! A50 A(18,19,20) 119.7229 calculate D2E/DX2 analytically ! ! A51 A(1,27,28) 119.4367 calculate D2E/DX2 analytically ! ! A52 A(1,27,32) 121.7406 calculate D2E/DX2 analytically ! ! A53 A(28,27,32) 118.8227 calculate D2E/DX2 analytically ! ! A54 A(27,28,29) 120.7745 calculate D2E/DX2 analytically ! ! A55 A(27,28,37) 119.5948 calculate D2E/DX2 analytically ! ! A56 A(29,28,37) 119.6304 calculate D2E/DX2 analytically ! ! A57 A(28,29,30) 120.0377 calculate D2E/DX2 analytically ! ! A58 A(28,29,36) 119.7967 calculate D2E/DX2 analytically ! ! A59 A(30,29,36) 120.1638 calculate D2E/DX2 analytically ! ! A60 A(29,30,31) 119.5472 calculate D2E/DX2 analytically ! ! A61 A(29,30,35) 120.1891 calculate D2E/DX2 analytically ! ! A62 A(31,30,35) 120.2615 calculate D2E/DX2 analytically ! ! A63 A(30,31,32) 120.2997 calculate D2E/DX2 analytically ! ! A64 A(30,31,34) 120.0365 calculate D2E/DX2 analytically ! ! A65 A(32,31,34) 119.6629 calculate D2E/DX2 analytically ! ! A66 A(27,32,31) 120.5097 calculate D2E/DX2 analytically ! ! A67 A(27,32,33) 119.1179 calculate D2E/DX2 analytically ! ! A68 A(31,32,33) 120.3548 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 20.2109 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,14) 142.2706 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,25) -95.3586 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 135.6527 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,14) -102.2875 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,25) 20.0832 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -102.042 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,14) 20.0178 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,25) 142.3885 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -0.5368 calculate D2E/DX2 analytically ! ! D11 D(26,1,5,4) -115.1543 calculate D2E/DX2 analytically ! ! D12 D(27,1,5,4) 125.5156 calculate D2E/DX2 analytically ! ! D13 D(2,1,27,28) -86.7611 calculate D2E/DX2 analytically ! ! D14 D(2,1,27,32) 93.2216 calculate D2E/DX2 analytically ! ! D15 D(5,1,27,28) 155.2424 calculate D2E/DX2 analytically ! ! D16 D(5,1,27,32) -24.775 calculate D2E/DX2 analytically ! ! D17 D(26,1,27,28) 35.3974 calculate D2E/DX2 analytically ! ! D18 D(26,1,27,32) -144.62 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -33.0199 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) -159.8707 calculate D2E/DX2 analytically ! ! D21 D(25,2,3,4) 80.6261 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,15) -84.6537 calculate D2E/DX2 analytically ! ! D23 D(1,2,14,19) 94.7151 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,15) 33.2031 calculate D2E/DX2 analytically ! ! D25 D(3,2,14,19) -147.4282 calculate D2E/DX2 analytically ! ! D26 D(25,2,14,15) 153.5793 calculate D2E/DX2 analytically ! ! D27 D(25,2,14,19) -27.052 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 33.6775 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,6) 150.6264 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) -85.2194 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,1) -19.6017 calculate D2E/DX2 analytically ! ! D32 D(6,4,5,1) -136.0087 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,1) 100.4256 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,7) 65.5443 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,8) -174.459 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,9) -54.3124 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,7) 179.9849 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,8) -60.0184 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,9) 60.1282 calculate D2E/DX2 analytically ! ! D40 D(10,4,6,7) -58.0378 calculate D2E/DX2 analytically ! ! D41 D(10,4,6,8) 61.9589 calculate D2E/DX2 analytically ! ! D42 D(10,4,6,9) -177.8945 calculate D2E/DX2 analytically ! ! D43 D(3,4,10,11) 57.7792 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,12) 177.2171 calculate D2E/DX2 analytically ! ! D45 D(3,4,10,13) -62.6449 calculate D2E/DX2 analytically ! ! D46 D(5,4,10,11) -58.5335 calculate D2E/DX2 analytically ! ! D47 D(5,4,10,12) 60.9044 calculate D2E/DX2 analytically ! ! D48 D(5,4,10,13) -178.9576 calculate D2E/DX2 analytically ! ! D49 D(6,4,10,11) 179.7216 calculate D2E/DX2 analytically ! ! D50 D(6,4,10,12) -60.8406 calculate D2E/DX2 analytically ! ! D51 D(6,4,10,13) 59.2974 calculate D2E/DX2 analytically ! ! D52 D(2,14,15,16) 178.9545 calculate D2E/DX2 analytically ! ! D53 D(2,14,15,24) -1.8146 calculate D2E/DX2 analytically ! ! D54 D(19,14,15,16) -0.4171 calculate D2E/DX2 analytically ! ! D55 D(19,14,15,24) 178.8138 calculate D2E/DX2 analytically ! ! D56 D(2,14,19,18) -178.4572 calculate D2E/DX2 analytically ! ! D57 D(2,14,19,20) 1.9186 calculate D2E/DX2 analytically ! ! D58 D(15,14,19,18) 0.9264 calculate D2E/DX2 analytically ! ! D59 D(15,14,19,20) -178.6977 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,17) -0.2811 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,23) 179.7346 calculate D2E/DX2 analytically ! ! D62 D(24,15,16,17) -179.5016 calculate D2E/DX2 analytically ! ! D63 D(24,15,16,23) 0.5141 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) 0.4782 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,22) -179.9683 calculate D2E/DX2 analytically ! ! D66 D(23,16,17,18) -179.5376 calculate D2E/DX2 analytically ! ! D67 D(23,16,17,22) 0.016 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,19) 0.0272 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,21) 179.3038 calculate D2E/DX2 analytically ! ! D70 D(22,17,18,19) -179.5264 calculate D2E/DX2 analytically ! ! D71 D(22,17,18,21) -0.2498 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,14) -0.7356 calculate D2E/DX2 analytically ! ! D73 D(17,18,19,20) 178.888 calculate D2E/DX2 analytically ! ! D74 D(21,18,19,14) 179.9849 calculate D2E/DX2 analytically ! ! D75 D(21,18,19,20) -0.3915 calculate D2E/DX2 analytically ! ! D76 D(1,27,28,29) 178.8873 calculate D2E/DX2 analytically ! ! D77 D(1,27,28,37) -0.9275 calculate D2E/DX2 analytically ! ! D78 D(32,27,28,29) -1.0958 calculate D2E/DX2 analytically ! ! D79 D(32,27,28,37) 179.0894 calculate D2E/DX2 analytically ! ! D80 D(1,27,32,31) -179.1459 calculate D2E/DX2 analytically ! ! D81 D(1,27,32,33) 2.3774 calculate D2E/DX2 analytically ! ! D82 D(28,27,32,31) 0.8368 calculate D2E/DX2 analytically ! ! D83 D(28,27,32,33) -177.6399 calculate D2E/DX2 analytically ! ! D84 D(27,28,29,30) 0.6078 calculate D2E/DX2 analytically ! ! D85 D(27,28,29,36) -179.876 calculate D2E/DX2 analytically ! ! D86 D(37,28,29,30) -179.5775 calculate D2E/DX2 analytically ! ! D87 D(37,28,29,36) -0.0613 calculate D2E/DX2 analytically ! ! D88 D(28,29,30,31) 0.1529 calculate D2E/DX2 analytically ! ! D89 D(28,29,30,35) 179.6144 calculate D2E/DX2 analytically ! ! D90 D(36,29,30,31) -179.3615 calculate D2E/DX2 analytically ! ! D91 D(36,29,30,35) 0.1001 calculate D2E/DX2 analytically ! ! D92 D(29,30,31,32) -0.4084 calculate D2E/DX2 analytically ! ! D93 D(29,30,31,34) 179.2364 calculate D2E/DX2 analytically ! ! D94 D(35,30,31,32) -179.8696 calculate D2E/DX2 analytically ! ! D95 D(35,30,31,34) -0.2247 calculate D2E/DX2 analytically ! ! D96 D(30,31,32,27) -0.093 calculate D2E/DX2 analytically ! ! D97 D(30,31,32,33) 178.3648 calculate D2E/DX2 analytically ! ! D98 D(34,31,32,27) -179.7392 calculate D2E/DX2 analytically ! ! D99 D(34,31,32,33) -1.2814 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 0.053216 0.052965 -0.090125 2 6 0 -0.103332 -0.031621 1.481657 3 8 0 1.246308 -0.097454 1.926959 4 6 0 1.979513 -0.804558 0.936736 5 8 0 1.367869 -0.454904 -0.312772 6 6 0 3.416568 -0.303033 0.950492 7 1 0 3.899408 -0.561134 1.897981 8 1 0 3.981376 -0.759275 0.132282 9 1 0 3.431908 0.783551 0.832993 10 6 0 1.888978 -2.320454 1.149847 11 1 0 0.847991 -2.657712 1.141150 12 1 0 2.419490 -2.842809 0.347798 13 1 0 2.336334 -2.598104 2.109622 14 6 0 -0.842744 1.081977 2.180481 15 6 0 -0.195441 2.265361 2.554376 16 6 0 -0.906405 3.288556 3.179794 17 6 0 -2.272400 3.145654 3.434242 18 6 0 -2.923223 1.967066 3.068019 19 6 0 -2.208057 0.939338 2.451485 20 1 0 -2.715187 0.014286 2.183665 21 1 0 -3.983398 1.841348 3.271739 22 1 0 -2.823975 3.945344 3.921508 23 1 0 -0.392216 4.201255 3.469514 24 1 0 0.866766 2.370240 2.362820 25 1 0 -0.615388 -0.979803 1.705368 26 1 0 -0.678382 -0.631390 -0.541245 27 6 0 -0.119800 1.419336 -0.724628 28 6 0 -1.402288 1.855581 -1.080624 29 6 0 -1.596154 3.115763 -1.644445 30 6 0 -0.503707 3.955116 -1.872395 31 6 0 0.779130 3.521849 -1.535155 32 6 0 0.969909 2.261685 -0.965835 33 1 0 1.968796 1.913475 -0.727807 34 1 0 1.636630 4.163849 -1.720619 35 1 0 -0.651308 4.935556 -2.317586 36 1 0 -2.598568 3.438960 -1.912869 37 1 0 -2.257289 1.204356 -0.912295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581822 0.000000 3 O 2.348345 1.422728 0.000000 4 C 2.345296 2.287491 1.420608 0.000000 5 O 1.426820 2.358724 2.271331 1.434447 0.000000 6 C 3.538609 3.570084 2.388678 1.522118 2.411652 7 H 4.372971 4.059019 2.693470 2.160843 3.362648 8 H 4.017417 4.362927 3.337584 2.157928 2.668545 9 H 3.577913 3.685538 2.598034 2.154601 2.665859 10 C 3.246641 3.052566 2.441036 1.533477 2.427156 11 H 3.081474 2.813773 2.707595 2.180896 2.690080 12 H 3.765175 3.943736 3.377437 2.166771 2.691534 13 H 4.132758 3.596269 2.734003 2.172508 3.376274 14 C 2.649011 1.508371 2.412358 3.615391 3.669485 15 C 3.456864 2.536796 2.838166 4.095313 4.250214 16 C 4.699180 3.814730 4.203431 5.487569 5.602127 17 C 5.233964 4.314223 5.017067 6.318266 6.344737 18 C 4.743084 3.803035 4.790537 6.021718 5.975714 19 C 3.515507 2.512607 3.644544 4.782403 4.729934 20 H 3.582691 2.704941 3.971375 4.926007 4.808709 21 H 5.549296 4.665545 5.737352 6.928879 6.837949 22 H 6.286656 5.401020 6.073684 7.385386 7.406947 23 H 5.484318 4.685325 4.852127 6.090832 6.251672 24 H 3.471105 2.736142 2.534471 3.653938 3.923179 25 H 2.176566 1.100590 2.072089 2.712013 2.877797 26 H 1.098675 2.186901 3.175146 3.046116 2.066517 27 C 1.516409 2.640689 3.346313 3.480366 2.428077 28 C 2.519723 3.437165 4.458135 4.752122 3.688050 29 C 3.810127 4.680498 5.582050 5.900578 4.827883 30 C 4.325902 5.225326 5.824171 6.059051 5.038204 31 C 3.827299 4.744159 5.030293 5.125326 4.201832 32 C 2.546691 3.521550 3.743019 3.747123 2.822183 33 H 2.745466 3.599840 3.407875 3.187244 2.478424 34 H 4.697348 5.557338 5.622800 5.644837 4.836026 35 H 5.412728 6.277529 6.851883 7.103572 6.095360 36 H 4.671114 5.458382 6.483330 6.861962 5.784039 37 H 2.709261 3.449373 4.693748 5.040352 4.031668 6 7 8 9 10 6 C 0.000000 7 H 1.094297 0.000000 8 H 1.093907 1.778671 0.000000 9 H 1.093026 1.777902 1.781355 0.000000 10 C 2.538358 2.774300 2.801937 3.480787 0.000000 11 H 3.489764 3.778832 3.799998 4.314381 1.094291 12 H 2.794256 3.130377 2.612862 3.796168 1.094340 13 H 2.788878 2.576283 3.161855 3.776990 1.094708 14 C 4.644660 5.026691 5.554949 4.491929 4.483420 15 C 4.713353 5.018737 5.697435 4.279787 5.229456 16 C 6.046271 6.289594 7.040075 5.532041 6.587552 17 C 7.101184 7.361494 8.078436 6.699638 7.239743 18 C 7.059052 7.369469 7.982792 6.839863 6.724544 19 C 5.952551 6.313391 6.824446 5.869666 5.395017 20 H 6.262573 6.645719 7.046313 6.340572 5.264801 21 H 8.046493 8.354505 8.947460 7.877383 7.503854 22 H 8.112954 8.343074 9.099696 7.659760 8.315904 23 H 6.414119 6.600614 7.407583 5.766789 7.288168 24 H 3.955066 4.243341 4.946712 3.381997 4.951650 25 H 4.157466 4.538255 4.863483 4.500118 2.894443 26 H 4.370551 5.187573 4.709919 4.559065 3.507716 27 C 4.275333 5.191759 4.722317 3.930016 4.640568 28 C 5.657422 6.543744 6.106755 5.308543 5.765996 29 C 6.599186 7.501304 7.020080 6.071106 7.036098 30 C 6.439649 7.348447 6.808831 5.732976 7.364895 31 C 5.269178 6.180073 5.600245 4.488165 6.524837 32 C 4.029420 4.975110 4.404656 3.388525 5.129990 33 H 3.134587 4.092153 3.454536 2.419405 4.632291 34 H 5.500550 6.367095 5.759186 4.601127 7.095734 35 H 7.393968 8.288161 7.739167 6.621023 8.433613 36 H 7.640890 8.529186 8.068672 7.138458 7.917648 37 H 6.159127 6.994249 6.623287 5.965741 5.819644 11 12 13 14 15 11 H 0.000000 12 H 1.770107 0.000000 13 H 1.776698 1.780679 0.000000 14 C 4.233683 5.422624 4.863595 0.000000 15 C 5.227103 6.148191 5.500999 1.399713 0.000000 16 C 6.526260 7.528308 6.805394 2.423153 1.394111 17 C 6.976688 8.209852 7.482367 2.806171 2.421330 18 C 6.270841 7.686292 7.030096 2.428888 2.791702 19 C 4.898487 6.335955 5.769043 1.399238 2.412373 20 H 4.574128 6.156160 5.687524 2.155462 3.399100 21 H 6.937094 8.455042 7.810139 3.410454 3.878532 22 H 8.050719 9.292166 8.528097 3.892983 3.405963 23 H 7.348798 8.201807 7.451549 3.405067 2.150322 24 H 5.174276 5.800616 5.187310 2.148324 1.084425 25 H 2.296780 3.811072 3.390425 2.127995 3.380571 26 H 3.044052 3.908656 4.470300 3.220315 4.266997 27 C 4.586945 5.075822 5.495943 3.012659 3.387232 28 C 5.510886 6.222641 6.632518 3.397993 3.851964 29 C 6.860496 7.456476 7.887064 4.397041 4.507247 30 C 7.391755 7.725680 8.177224 4.979525 4.748326 31 C 6.734562 6.837044 7.291304 4.731744 4.387803 32 C 5.353011 5.466515 5.911270 3.817948 3.708091 33 H 5.064086 4.897172 5.342325 4.129684 3.947211 34 H 7.439447 7.347414 7.802842 5.555520 5.023576 35 H 8.477527 8.777075 9.234837 5.926155 5.574385 36 H 7.640367 8.351775 8.773815 5.039225 5.206594 37 H 5.364231 6.311866 6.685212 3.403113 4.170702 16 17 18 19 20 16 C 0.000000 17 C 1.396821 0.000000 18 C 2.413790 1.395263 0.000000 19 C 2.782725 2.416150 1.395637 0.000000 20 H 3.871022 3.400804 2.153767 1.088407 0.000000 21 H 3.401581 2.157576 1.086866 2.153665 2.475968 22 H 2.158376 1.086815 2.156821 3.402410 4.299436 23 H 1.086898 2.156532 3.399823 3.869595 4.957853 24 H 2.157518 3.406402 3.876064 3.392621 4.291037 25 H 4.525209 4.770125 3.983335 2.603150 2.371948 26 H 5.409630 5.710644 4.981774 3.709922 3.462746 27 C 4.399687 4.990998 4.747985 3.831306 4.143473 28 C 4.522221 4.775500 4.420057 3.736918 3.971103 29 C 4.876361 5.123599 5.028711 4.678450 5.052309 30 C 5.111857 5.651893 5.849280 5.540366 6.072265 31 C 5.012604 5.843652 6.108517 5.611234 6.192162 32 C 4.664897 5.536664 5.613845 4.850376 5.343228 33 H 5.042517 6.068662 6.192174 5.338815 5.832949 34 H 5.589921 6.549032 6.967723 6.525759 7.169422 35 H 5.744465 6.238205 6.555781 6.413833 6.981386 36 H 5.368543 5.365072 5.203951 5.044620 5.340747 37 H 4.786855 4.760383 4.107078 3.374563 3.348269 21 22 23 24 25 21 H 0.000000 22 H 2.488626 0.000000 23 H 4.301728 2.486612 0.000000 24 H 4.962857 4.304884 2.482423 0.000000 25 H 4.664322 5.834913 5.477717 3.721803 0.000000 26 H 5.619289 6.742865 6.286695 4.453185 2.274342 27 C 5.574624 5.939685 5.040249 3.377849 3.450559 28 C 5.060177 5.604429 5.217872 4.155814 4.052206 29 C 5.611767 5.759825 5.364731 4.762348 5.381154 30 C 6.560364 6.241238 5.348738 4.725154 6.096416 31 C 6.972229 6.552625 5.184627 4.065476 5.719313 32 C 6.532148 6.412050 5.028880 3.332022 4.489515 33 H 7.171484 6.979633 5.331587 3.312866 4.579237 34 H 7.867805 7.195717 5.572709 4.525947 6.577700 35 H 7.205379 6.680366 5.839250 5.549018 7.153805 36 H 5.599131 5.860647 5.866781 5.606444 6.045669 37 H 4.570705 5.585678 5.626736 4.673905 3.783986 26 27 28 29 30 26 H 0.000000 27 C 2.133335 0.000000 28 C 2.645751 1.400651 0.000000 29 C 4.012545 2.429723 1.394108 0.000000 30 C 4.778965 2.809793 2.417105 1.396394 0.000000 31 C 4.512382 2.426024 2.782379 2.412224 1.395393 32 C 3.356638 1.398284 2.409443 2.788304 2.420971 33 H 3.676778 2.146256 3.389992 3.872286 3.404652 34 H 5.453854 3.407257 3.869460 3.399291 2.155840 35 H 5.843544 3.896642 3.402982 2.158123 1.086850 36 H 4.704913 3.411025 2.151930 1.086895 2.157892 37 H 2.449610 2.156455 1.087868 2.150958 3.400518 31 32 33 34 35 31 C 0.000000 32 C 1.395899 0.000000 33 H 2.157309 1.084290 0.000000 34 H 1.087137 2.152311 2.481974 0.000000 35 H 2.157990 3.406634 4.304104 2.487280 0.000000 36 H 3.399762 3.875161 4.959062 4.301085 2.489059 37 H 3.870216 3.396413 4.289136 4.957277 4.298356 36 37 36 H 0.000000 37 H 2.472058 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 0.936187 0.439304 -1.042865 2 6 0 0.761302 -1.062218 -0.577024 3 8 0 1.707552 -1.173771 0.479537 4 6 0 2.802252 -0.329866 0.151535 5 8 0 2.228928 0.784064 -0.547106 6 6 0 3.437398 0.161055 1.444760 7 1 0 3.880289 -0.676825 1.991833 8 1 0 4.221767 0.891018 1.224415 9 1 0 2.678920 0.631056 2.076041 10 6 0 3.808533 -1.046779 -0.756753 11 1 0 3.329677 -1.394952 -1.677049 12 1 0 4.615208 -0.361494 -1.034670 13 1 0 4.239855 -1.910690 -0.240996 14 6 0 -0.605423 -1.506913 -0.119319 15 6 0 -1.035139 -1.305566 1.197496 16 6 0 -2.311441 -1.706342 1.589891 17 6 0 -3.176008 -2.307242 0.671986 18 6 0 -2.752788 -2.514845 -0.641234 19 6 0 -1.471043 -2.122701 -1.030019 20 1 0 -1.137896 -2.302714 -2.050430 21 1 0 -3.413687 -2.991811 -1.360257 22 1 0 -4.170562 -2.618108 0.980843 23 1 0 -2.632617 -1.548769 2.616227 24 1 0 -0.358882 -0.846127 1.909936 25 1 0 1.067884 -1.700343 -1.419699 26 1 0 0.956158 0.453605 -2.141265 27 6 0 -0.111487 1.430063 -0.573533 28 6 0 -1.283854 1.598144 -1.321281 29 6 0 -2.275596 2.484308 -0.903313 30 6 0 -2.101742 3.226781 0.266484 31 6 0 -0.929751 3.076912 1.008845 32 6 0 0.059394 2.185002 0.590969 33 1 0 0.981726 2.087178 1.152590 34 1 0 -0.780694 3.660119 1.914118 35 1 0 -2.870566 3.922958 0.591275 36 1 0 -3.179990 2.600823 -1.494782 37 1 0 -1.423185 1.028139 -2.237326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4716934 0.3603423 0.2511946 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 1437.3143967790 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= 4.48D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250098/Gau-24762.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) = -809.093081602 A.U. after 1 cycles NFock= 1 Conv=0.30D-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= 2.01D+02 4.68D+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. 111 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 4.42D+01 1.19D+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= 3.55D-01 4.34D-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= 1.17D-03 2.53D-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= 1.24D-06 8.25D-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= 9.42D-10 2.76D-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= 6.80D-13 8.84D-08. 3 vectors produced by pass 7 Test12= 1.72D-14 1.00D-09 XBig12= 8.21D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 649 with 114 vectors. Isotropic polarizability for W= 0.000000 168.66 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 -- -19.15609 -19.14982 -10.28959 -10.24661 -10.24446 Alpha occ. eigenvalues -- -10.19383 -10.18892 -10.18886 -10.18805 -10.18694 Alpha occ. eigenvalues -- -10.18605 -10.18485 -10.18409 -10.18396 -10.18346 Alpha occ. eigenvalues -- -10.18320 -10.18048 -10.17763 -10.17730 -1.08693 Alpha occ. eigenvalues -- -0.99384 -0.85585 -0.84634 -0.80534 -0.75336 Alpha occ. eigenvalues -- -0.74924 -0.74043 -0.73700 -0.70236 -0.68859 Alpha occ. eigenvalues -- -0.64284 -0.60682 -0.59896 -0.58929 -0.57230 Alpha occ. eigenvalues -- -0.56977 -0.52133 -0.51100 -0.49532 -0.48221 Alpha occ. eigenvalues -- -0.47225 -0.45793 -0.44903 -0.44469 -0.43195 Alpha occ. eigenvalues -- -0.42831 -0.41698 -0.41485 -0.41199 -0.40805 Alpha occ. eigenvalues -- -0.39011 -0.38937 -0.38509 -0.37069 -0.36730 Alpha occ. eigenvalues -- -0.35510 -0.34846 -0.34260 -0.33964 -0.33592 Alpha occ. eigenvalues -- -0.32970 -0.32692 -0.27180 -0.26076 -0.24787 Alpha occ. eigenvalues -- -0.24212 -0.23895 -0.23378 Alpha virt. eigenvalues -- -0.00500 -0.00120 0.00395 0.01022 0.07824 Alpha virt. eigenvalues -- 0.09206 0.09888 0.10522 0.11721 0.12603 Alpha virt. eigenvalues -- 0.13963 0.14352 0.14787 0.15303 0.16236 Alpha virt. eigenvalues -- 0.16666 0.17250 0.17634 0.17819 0.18318 Alpha virt. eigenvalues -- 0.19130 0.19395 0.20334 0.20710 0.20865 Alpha virt. eigenvalues -- 0.21565 0.23413 0.24838 0.26536 0.26913 Alpha virt. eigenvalues -- 0.27091 0.28864 0.29731 0.30868 0.31302 Alpha virt. eigenvalues -- 0.31948 0.33525 0.34153 0.34934 0.36502 Alpha virt. eigenvalues -- 0.38914 0.45497 0.46546 0.48784 0.49429 Alpha virt. eigenvalues -- 0.51802 0.52992 0.53316 0.54142 0.54425 Alpha virt. eigenvalues -- 0.54805 0.55371 0.56961 0.57421 0.58395 Alpha virt. eigenvalues -- 0.58578 0.59139 0.59481 0.59591 0.60179 Alpha virt. eigenvalues -- 0.60917 0.61156 0.61492 0.61748 0.61889 Alpha virt. eigenvalues -- 0.62056 0.62570 0.62839 0.63579 0.64454 Alpha virt. eigenvalues -- 0.65486 0.66475 0.67710 0.68021 0.68950 Alpha virt. eigenvalues -- 0.71124 0.71767 0.74574 0.76018 0.77635 Alpha virt. eigenvalues -- 0.79611 0.80531 0.82663 0.82891 0.83852 Alpha virt. eigenvalues -- 0.83984 0.84306 0.84592 0.85001 0.85465 Alpha virt. eigenvalues -- 0.85937 0.86910 0.88186 0.88467 0.89773 Alpha virt. eigenvalues -- 0.90958 0.91172 0.91952 0.92357 0.93061 Alpha virt. eigenvalues -- 0.94257 0.95130 0.95484 0.95847 0.98560 Alpha virt. eigenvalues -- 0.98699 1.00179 1.00297 1.01736 1.05253 Alpha virt. eigenvalues -- 1.06392 1.07776 1.08153 1.10332 1.11696 Alpha virt. eigenvalues -- 1.12669 1.15244 1.15801 1.16642 1.16884 Alpha virt. eigenvalues -- 1.18433 1.18699 1.22651 1.24422 1.25960 Alpha virt. eigenvalues -- 1.26891 1.29508 1.34290 1.35923 1.37404 Alpha virt. eigenvalues -- 1.41126 1.42562 1.43465 1.44086 1.45332 Alpha virt. eigenvalues -- 1.46101 1.48333 1.49120 1.49383 1.49769 Alpha virt. eigenvalues -- 1.50159 1.51637 1.52126 1.52427 1.53969 Alpha virt. eigenvalues -- 1.56146 1.57470 1.63999 1.67087 1.67971 Alpha virt. eigenvalues -- 1.74872 1.76337 1.77506 1.79197 1.80165 Alpha virt. eigenvalues -- 1.81249 1.82445 1.83068 1.84602 1.85493 Alpha virt. eigenvalues -- 1.86484 1.88224 1.89151 1.90813 1.91056 Alpha virt. eigenvalues -- 1.91787 1.94272 1.95510 1.96444 1.97751 Alpha virt. eigenvalues -- 1.98162 1.99252 2.03494 2.05101 2.06407 Alpha virt. eigenvalues -- 2.07009 2.10382 2.13108 2.14079 2.14493 Alpha virt. eigenvalues -- 2.14669 2.16197 2.16725 2.17267 2.17720 Alpha virt. eigenvalues -- 2.18788 2.20434 2.21764 2.23342 2.24384 Alpha virt. eigenvalues -- 2.25166 2.26353 2.28138 2.29145 2.31105 Alpha virt. eigenvalues -- 2.31664 2.31861 2.32554 2.34423 2.37257 Alpha virt. eigenvalues -- 2.40243 2.41493 2.45079 2.49132 2.50428 Alpha virt. eigenvalues -- 2.53081 2.57708 2.59139 2.59602 2.60952 Alpha virt. eigenvalues -- 2.64680 2.66083 2.66207 2.67266 2.71869 Alpha virt. eigenvalues -- 2.72575 2.73211 2.74182 2.75090 2.76192 Alpha virt. eigenvalues -- 2.76476 2.77006 2.81117 2.83164 2.85400 Alpha virt. eigenvalues -- 2.87286 2.91071 2.96171 3.03195 3.09527 Alpha virt. eigenvalues -- 3.09703 3.11293 3.41830 3.42041 4.06309 Alpha virt. eigenvalues -- 4.07101 4.10000 4.10669 4.12195 4.12965 Alpha virt. eigenvalues -- 4.17005 4.22594 4.25499 4.30490 4.32410 Alpha virt. eigenvalues -- 4.33866 4.35293 4.44017 4.46224 4.64882 Alpha virt. eigenvalues -- 4.70584 4.72618 4.74445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051051 0.261983 -0.034456 -0.047986 0.211570 0.005330 2 C 0.261983 5.056968 0.190438 -0.039122 -0.029104 0.006494 3 O -0.034456 0.190438 8.353683 0.223315 -0.057239 -0.049431 4 C -0.047986 -0.039122 0.223315 4.474551 0.214756 0.389201 5 O 0.211570 -0.029104 -0.057239 0.214756 8.366095 -0.048503 6 C 0.005330 0.006494 -0.049431 0.389201 -0.048503 5.190565 7 H -0.000237 -0.000117 -0.000960 -0.021187 0.003337 0.353992 8 H 0.000030 -0.000217 0.003294 -0.022578 -0.001013 0.358498 9 H -0.000052 -0.000149 0.000969 -0.017917 -0.001512 0.354401 10 C -0.004802 -0.007457 -0.055759 0.361908 -0.061304 -0.098756 11 H 0.001142 0.000847 -0.003187 -0.020970 -0.001570 0.005110 12 H 0.000054 0.000040 0.003356 -0.020054 0.001097 -0.001064 13 H 0.000076 0.000058 0.000563 -0.022090 0.003494 0.000096 14 C -0.030545 0.359351 -0.033006 0.004368 0.001520 -0.000150 15 C -0.008626 -0.052818 0.000176 0.000247 0.000201 -0.000132 16 C -0.000010 0.006045 0.000492 0.000010 0.000000 -0.000002 17 C 0.000026 0.000469 0.000004 0.000000 0.000000 0.000000 18 C -0.000118 0.005871 -0.000073 0.000003 0.000000 0.000000 19 C -0.000108 -0.047143 0.002057 -0.000036 -0.000036 0.000000 20 H 0.000086 -0.009890 0.000052 -0.000006 -0.000004 0.000000 21 H 0.000001 -0.000176 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 -0.000188 -0.000001 0.000000 0.000000 0.000000 24 H 0.000832 -0.012972 0.012710 -0.000313 -0.000055 -0.000067 25 H -0.054658 0.345093 -0.045042 -0.000382 -0.000310 -0.000379 26 H 0.357508 -0.040750 0.003154 0.004229 -0.040990 -0.000422 27 C 0.324151 -0.026958 -0.002649 -0.000049 -0.043812 0.000549 28 C -0.050613 -0.004855 0.000016 -0.000015 0.002415 -0.000007 29 C 0.005498 -0.000143 0.000002 0.000004 -0.000070 0.000000 30 C 0.000328 0.000025 -0.000001 -0.000001 -0.000008 0.000000 31 C 0.006338 0.000010 0.000020 0.000035 0.000687 -0.000026 32 C -0.044526 -0.003082 0.001738 0.000866 -0.000135 -0.001521 33 H -0.013037 0.000519 -0.000066 -0.000863 0.011640 0.000489 34 H -0.000175 0.000000 0.000000 0.000000 0.000004 0.000000 35 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000156 0.000001 0.000000 0.000000 0.000000 0.000000 37 H -0.008806 0.000626 0.000002 -0.000005 0.000070 0.000000 7 8 9 10 11 12 1 C -0.000237 0.000030 -0.000052 -0.004802 0.001142 0.000054 2 C -0.000117 -0.000217 -0.000149 -0.007457 0.000847 0.000040 3 O -0.000960 0.003294 0.000969 -0.055759 -0.003187 0.003356 4 C -0.021187 -0.022578 -0.017917 0.361908 -0.020970 -0.020054 5 O 0.003337 -0.001013 -0.001512 -0.061304 -0.001570 0.001097 6 C 0.353992 0.358498 0.354401 -0.098756 0.005110 -0.001064 7 H 0.562865 -0.028581 -0.025124 0.000115 -0.000036 0.000190 8 H -0.028581 0.557424 -0.024918 -0.000141 -0.000038 0.001214 9 H -0.025124 -0.024918 0.542105 0.005977 -0.000197 -0.000105 10 C 0.000115 -0.000141 0.005977 5.247818 0.361141 0.352080 11 H -0.000036 -0.000038 -0.000197 0.361141 0.560245 -0.027175 12 H 0.000190 0.001214 -0.000105 0.352080 -0.027175 0.563159 13 H 0.000885 0.000221 -0.000056 0.349541 -0.026643 -0.027500 14 C 0.000011 0.000000 -0.000046 0.000091 0.000065 0.000002 15 C -0.000001 0.000002 -0.000065 0.000048 -0.000004 -0.000001 16 C 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 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 0.000001 0.000002 -0.000009 0.000000 20 H 0.000000 0.000000 0.000000 0.000002 -0.000005 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 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0.545151 4.850749 0.552529 18 C 0.000000 -0.013030 -0.044768 -0.025586 0.552529 4.865146 19 C 0.000000 0.517370 -0.049892 -0.045157 -0.036807 0.518998 20 H 0.000000 -0.048102 0.006462 0.000365 0.004778 -0.045182 21 H 0.000000 0.003536 0.000831 0.004565 -0.042930 0.356821 22 H 0.000000 0.000656 0.004567 -0.043144 0.358854 -0.043413 23 H 0.000000 0.003392 -0.039483 0.357628 -0.043633 0.004579 24 H -0.000001 -0.042192 0.352522 -0.044373 0.004601 0.000269 25 H 0.000110 -0.052724 0.007991 -0.000115 0.000003 0.000096 26 H -0.000061 0.001383 -0.000005 0.000008 0.000000 0.000000 27 C 0.000009 -0.005375 0.004210 -0.000178 0.000034 -0.000053 28 C 0.000000 0.002397 0.000997 -0.000202 0.000001 0.000011 29 C 0.000000 -0.000138 -0.000150 0.000089 0.000007 -0.000016 30 C 0.000000 0.000046 -0.000004 0.000003 -0.000003 0.000000 31 C 0.000000 -0.000182 0.000058 -0.000013 0.000000 0.000000 32 C -0.000001 -0.000602 0.000360 0.000024 0.000005 -0.000004 33 H -0.000002 0.000101 -0.000147 -0.000001 0.000000 0.000000 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 -0.000004 -0.000002 0.000001 0.000002 0.000000 37 H 0.000000 0.000079 -0.000023 -0.000021 -0.000002 0.000097 19 20 21 22 23 24 1 C -0.000108 0.000086 0.000001 0.000000 0.000000 0.000832 2 C -0.047143 -0.009890 -0.000176 0.000007 -0.000188 -0.012972 3 O 0.002057 0.000052 0.000000 0.000000 -0.000001 0.012710 4 C -0.000036 -0.000006 0.000000 0.000000 0.000000 -0.000313 5 O -0.000036 -0.000004 0.000000 0.000000 0.000000 -0.000055 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000067 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000715 10 C 0.000002 0.000002 0.000000 0.000000 0.000000 0.000059 11 H -0.000009 -0.000005 0.000000 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 14 C 0.517370 -0.048102 0.003536 0.000656 0.003392 -0.042192 15 C -0.049892 0.006462 0.000831 0.004567 -0.039483 0.352522 16 C -0.045157 0.000365 0.004565 -0.043144 0.357628 -0.044373 17 C -0.036807 0.004778 -0.042930 0.358854 -0.043633 0.004601 18 C 0.518998 -0.045182 0.356821 -0.043413 0.004579 0.000269 19 C 5.007035 0.352050 -0.039841 0.004858 0.000934 0.006698 20 H 0.352050 0.615643 -0.005587 -0.000182 0.000018 -0.000160 21 H -0.039841 -0.005587 0.600240 -0.005562 -0.000187 0.000017 22 H 0.004858 -0.000182 -0.005562 0.600726 -0.005560 -0.000163 23 H 0.000934 0.000018 -0.000187 -0.005560 0.597415 -0.005093 24 H 0.006698 -0.000160 0.000017 -0.000163 -0.005093 0.580754 25 H -0.005998 0.008171 -0.000006 0.000000 0.000003 0.000456 26 H 0.001012 0.000093 0.000000 0.000000 0.000000 0.000000 27 C -0.002076 0.000036 -0.000001 0.000000 -0.000003 0.000129 28 C 0.000831 -0.000032 0.000000 0.000000 0.000000 0.000017 29 C -0.000015 -0.000002 0.000000 0.000000 0.000000 -0.000017 30 C 0.000005 0.000000 0.000000 0.000000 0.000002 -0.000012 31 C -0.000002 0.000000 0.000000 0.000000 0.000001 0.000199 32 C 0.000155 0.000000 0.000000 0.000000 -0.000008 0.001679 33 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000156 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000009 -0.000001 0.000000 0.000000 0.000000 0.000000 37 H 0.001882 0.000366 -0.000005 0.000000 0.000000 -0.000005 25 26 27 28 29 30 1 C -0.054658 0.357508 0.324151 -0.050613 0.005498 0.000328 2 C 0.345093 -0.040750 -0.026958 -0.004855 -0.000143 0.000025 3 O -0.045042 0.003154 -0.002649 0.000016 0.000002 -0.000001 4 C -0.000382 0.004229 -0.000049 -0.000015 0.000004 -0.000001 5 O -0.000310 -0.040990 -0.043812 0.002415 -0.000070 -0.000008 6 C -0.000379 -0.000422 0.000549 -0.000007 0.000000 0.000000 7 H -0.000013 0.000010 -0.000016 0.000000 0.000000 0.000000 8 H 0.000019 -0.000007 0.000010 0.000000 0.000000 0.000000 9 H 0.000037 0.000015 0.000016 0.000008 0.000000 0.000000 10 C 0.004325 0.001602 -0.000202 0.000010 0.000000 0.000000 11 H 0.003063 -0.000189 0.000062 -0.000001 0.000000 0.000000 12 H -0.000388 -0.000089 -0.000008 0.000000 0.000000 0.000000 13 H 0.000110 -0.000061 0.000009 0.000000 0.000000 0.000000 14 C -0.052724 0.001383 -0.005375 0.002397 -0.000138 0.000046 15 C 0.007991 -0.000005 0.004210 0.000997 -0.000150 -0.000004 16 C -0.000115 0.000008 -0.000178 -0.000202 0.000089 0.000003 17 C 0.000003 0.000000 0.000034 0.000001 0.000007 -0.000003 18 C 0.000096 0.000000 -0.000053 0.000011 -0.000016 0.000000 19 C -0.005998 0.001012 -0.002076 0.000831 -0.000015 0.000005 20 H 0.008171 0.000093 0.000036 -0.000032 -0.000002 0.000000 21 H -0.000006 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 0.000003 0.000000 -0.000003 0.000000 0.000000 0.000002 24 H 0.000456 0.000000 0.000129 0.000017 -0.000017 -0.000012 25 H 0.663415 -0.005306 0.004402 0.000326 0.000004 0.000000 26 H -0.005306 0.645986 -0.068268 -0.002541 0.000080 -0.000008 27 C 0.004402 -0.068268 4.771965 0.504004 -0.011154 -0.034570 28 C 0.000326 -0.002541 0.504004 4.995856 0.522922 -0.035803 29 C 0.000004 0.000080 -0.011154 0.522922 4.860805 0.549330 30 C 0.000000 -0.000008 -0.034570 -0.035803 0.549330 4.854007 31 C 0.000005 -0.000051 -0.018151 -0.045304 -0.026150 0.546780 32 C -0.000055 0.005911 0.539523 -0.047852 -0.044680 -0.033465 33 H -0.000022 0.000280 -0.038982 0.006941 0.000284 0.004510 34 H 0.000000 0.000003 0.003459 0.000956 0.004553 -0.043680 35 H 0.000000 0.000000 0.000713 0.004820 -0.043173 0.358339 36 H 0.000000 -0.000002 0.003540 -0.039812 0.356998 -0.043592 37 H -0.000115 0.006515 -0.051197 0.353768 -0.044691 0.004853 31 32 33 34 35 36 1 C 0.006338 -0.044526 -0.013037 -0.000175 0.000008 -0.000156 2 C 0.000010 -0.003082 0.000519 0.000000 0.000000 0.000001 3 O 0.000020 0.001738 -0.000066 0.000000 0.000000 0.000000 4 C 0.000035 0.000866 -0.000863 0.000000 0.000000 0.000000 5 O 0.000687 -0.000135 0.011640 0.000004 0.000000 0.000000 6 C -0.000026 -0.001521 0.000489 0.000000 0.000000 0.000000 7 H 0.000000 0.000028 -0.000002 0.000000 0.000000 0.000000 8 H 0.000000 -0.000003 0.000106 0.000000 0.000000 0.000000 9 H 0.000040 -0.000420 0.004452 -0.000002 0.000000 0.000000 10 C 0.000001 0.000051 0.000102 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 12 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 13 H 0.000000 -0.000001 -0.000002 0.000000 0.000000 0.000000 14 C -0.000182 -0.000602 0.000101 0.000000 0.000000 -0.000004 15 C 0.000058 0.000360 -0.000147 -0.000001 0.000000 -0.000002 16 C -0.000013 0.000024 -0.000001 0.000000 0.000000 0.000001 17 C 0.000000 0.000005 0.000000 0.000000 0.000000 0.000002 18 C 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 19 C -0.000002 0.000155 -0.000001 0.000000 0.000000 -0.000009 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000008 0.000000 0.000000 0.000000 0.000000 24 H 0.000199 0.001679 0.000156 -0.000001 0.000000 0.000000 25 H 0.000005 -0.000055 -0.000022 0.000000 0.000000 0.000000 26 H -0.000051 0.005911 0.000280 0.000003 0.000000 -0.000002 27 C -0.018151 0.539523 -0.038982 0.003459 0.000713 0.003540 28 C -0.045304 -0.047852 0.006941 0.000956 0.004820 -0.039812 29 C -0.026150 -0.044680 0.000284 0.004553 -0.043173 0.356998 30 C 0.546780 -0.033465 0.004510 -0.043680 0.358339 -0.043592 31 C 4.892370 0.503458 -0.047491 0.357722 -0.043372 0.004667 32 C 0.503458 4.980584 0.348643 -0.041120 0.004512 0.000807 33 H -0.047491 0.348643 0.585770 -0.004907 -0.000170 0.000017 34 H 0.357722 -0.041120 -0.004907 0.602165 -0.005584 -0.000189 35 H -0.043372 0.004512 -0.000170 -0.005584 0.603144 -0.005545 36 H 0.004667 0.000807 0.000017 -0.000189 -0.005545 0.601527 37 H 0.000413 0.006275 -0.000164 0.000019 -0.000183 -0.005722 37 1 C -0.008806 2 C 0.000626 3 O 0.000002 4 C -0.000005 5 O 0.000070 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000001 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000079 15 C -0.000023 16 C -0.000021 17 C -0.000002 18 C 0.000097 19 C 0.001882 20 H 0.000366 21 H -0.000005 22 H 0.000000 23 H 0.000000 24 H -0.000005 25 H -0.000115 26 H 0.006515 27 C -0.051197 28 C 0.353768 29 C -0.044691 30 C 0.004853 31 C 0.000413 32 C 0.006275 33 H -0.000164 34 H 0.000019 35 H -0.000183 36 H -0.005722 37 H 0.615685 Mulliken charges: 1 1 C 0.072899 2 C 0.040296 3 O -0.514172 4 C 0.540081 5 O -0.531221 6 C -0.464263 7 H 0.154833 8 H 0.156678 9 H 0.161826 10 C -0.456455 11 H 0.148353 12 H 0.155193 13 H 0.152470 14 C 0.150857 15 C -0.155716 16 C -0.131912 17 C -0.125209 18 C -0.132178 19 C -0.186757 20 H 0.121026 21 H 0.128283 22 H 0.128357 23 H 0.130187 24 H 0.143605 25 H 0.127992 26 H 0.130901 27 C 0.146887 28 C -0.169257 29 C -0.130176 30 C -0.127081 31 C -0.132063 32 C -0.177142 33 H 0.141847 34 H 0.126780 35 H 0.126492 36 H 0.127474 37 H 0.120287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.203800 2 C 0.168289 3 O -0.514172 4 C 0.540081 5 O -0.531221 6 C 0.009073 10 C -0.000439 14 C 0.150857 15 C -0.012111 16 C -0.001726 17 C 0.003148 18 C -0.003896 19 C -0.065730 27 C 0.146887 28 C -0.048970 29 C -0.002702 30 C -0.000589 31 C -0.005282 32 C -0.035296 APT charges: 1 1 C 0.511610 2 C 0.500026 3 O -0.820228 4 C 1.031868 5 O -0.836037 6 C -0.021942 7 H -0.006985 8 H -0.003586 9 H -0.000945 10 C -0.058226 11 H -0.004968 12 H -0.009790 13 H -0.018669 14 C 0.011716 15 C -0.066004 16 C 0.008706 17 C -0.019180 18 C -0.003782 19 C -0.048678 20 H 0.019867 21 H 0.008850 22 H 0.011685 23 H 0.010541 24 H 0.054650 25 H -0.104512 26 H -0.087303 27 C -0.023620 28 C -0.056567 29 C -0.000278 30 C -0.025110 31 C 0.013534 32 C -0.063619 33 H 0.047997 34 H 0.007382 35 H 0.010285 36 H 0.008580 37 H 0.022733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.424307 2 C 0.395514 3 O -0.820228 4 C 1.031868 5 O -0.836037 6 C -0.033458 10 C -0.091652 14 C 0.011716 15 C -0.011354 16 C 0.019247 17 C -0.007496 18 C 0.005068 19 C -0.028811 27 C -0.023620 28 C -0.033834 29 C 0.008302 30 C -0.014826 31 C 0.020916 32 C -0.015622 Electronic spatial extent (au): = 4735.2368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3344 Y= -0.4605 Z= -0.4418 Tot= 0.7205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.7471 YY= -113.9492 ZZ= -104.1327 XY= -1.4559 XZ= 1.4428 YZ= 5.9117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8625 YY= -7.3395 ZZ= 2.4770 XY= -1.4559 XZ= 1.4428 YZ= 5.9117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7814 YYY= 8.3386 ZZZ= 0.7695 XYY= -11.7014 XXY= -10.8437 XXZ= 5.8084 XZZ= 0.0406 YZZ= -3.2714 YYZ= 5.0317 XYZ= 3.8002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3097.2734 YYYY= -2436.8203 ZZZZ= -754.2739 XXXY= 12.5288 XXXZ= 20.0026 YYYX= -39.7365 YYYZ= 70.6489 ZZZX= -4.4162 ZZZY= 9.3938 XXYY= -873.8376 XXZZ= -652.7908 YYZZ= -508.9478 XXYZ= -5.0692 YYXZ= 3.8774 ZZXY= 6.8977 N-N= 1.437314396779D+03 E-N=-4.754029526437D+03 KE= 8.014482842705D+02 Exact polarizability: 204.918 -2.061 143.285 4.970 24.961 157.781 Approx polarizability: 301.742 0.132 204.533 11.900 51.937 281.906 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 --- -8.8513 -4.4756 -0.0006 -0.0005 -0.0004 4.4893 Low frequencies --- 16.8250 43.8745 49.1342 Diagonal vibrational polarizability: 20.5044729 17.8323847 15.3969098 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 -- 16.4817 43.8388 49.1325 Red. masses -- 4.0754 3.7042 5.0559 Frc consts -- 0.0007 0.0042 0.0072 IR Inten -- 0.1547 0.1384 0.0151 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 -0.01 -0.04 -0.03 0.04 -0.01 -0.01 2 6 0.01 0.00 0.00 0.01 -0.02 0.03 0.04 -0.01 -0.01 3 8 0.04 -0.05 -0.03 0.00 0.04 0.04 0.04 -0.01 -0.01 4 6 0.02 -0.02 0.00 0.00 0.03 0.01 0.04 0.00 0.00 5 8 -0.01 0.03 0.11 0.01 -0.03 -0.09 0.03 0.00 0.00 6 6 0.06 -0.11 0.01 -0.05 0.13 0.00 0.03 -0.01 0.00 7 1 0.07 -0.15 -0.06 -0.04 0.18 0.07 0.03 -0.01 0.00 8 1 0.06 -0.10 0.04 -0.05 0.13 -0.04 0.03 0.00 0.01 9 1 0.08 -0.15 0.06 -0.07 0.16 -0.05 0.02 -0.01 0.00 10 6 0.00 0.05 -0.09 0.03 -0.03 0.10 0.05 0.01 0.00 11 1 -0.03 0.12 -0.10 0.06 -0.10 0.11 0.05 0.01 -0.01 12 1 -0.01 0.08 -0.06 0.03 -0.04 0.07 0.04 0.01 0.00 13 1 0.02 0.02 -0.17 0.03 0.02 0.18 0.05 0.01 -0.01 14 6 0.02 0.02 0.02 0.01 -0.01 0.02 0.03 0.03 -0.01 15 6 0.08 -0.04 0.05 0.07 -0.18 0.06 0.00 0.14 -0.04 16 6 0.08 -0.02 0.08 0.06 -0.16 0.05 -0.04 0.25 -0.06 17 6 0.01 0.07 0.08 -0.02 0.04 -0.01 -0.05 0.25 -0.05 18 6 -0.05 0.14 0.05 -0.08 0.21 -0.06 -0.02 0.13 -0.02 19 6 -0.05 0.11 0.02 -0.07 0.18 -0.05 0.03 0.02 0.00 20 1 -0.09 0.16 0.00 -0.12 0.31 -0.09 0.05 -0.06 0.02 21 1 -0.09 0.21 0.04 -0.14 0.37 -0.11 -0.02 0.13 -0.01 22 1 0.01 0.09 0.10 -0.03 0.06 -0.03 -0.09 0.35 -0.07 23 1 0.12 -0.07 0.10 0.10 -0.30 0.08 -0.07 0.34 -0.08 24 1 0.12 -0.12 0.06 0.12 -0.33 0.10 0.00 0.14 -0.05 25 1 -0.03 0.01 -0.03 0.04 -0.05 0.06 0.04 -0.02 -0.01 26 1 0.09 0.03 0.03 -0.05 -0.07 -0.03 0.05 -0.01 -0.01 27 6 -0.01 -0.01 -0.02 0.00 -0.03 -0.02 0.02 -0.05 -0.01 28 6 0.08 0.06 -0.13 -0.03 -0.06 0.02 -0.03 -0.15 0.05 29 6 0.04 0.04 -0.17 -0.02 -0.06 0.03 -0.09 -0.23 0.09 30 6 -0.08 -0.05 -0.09 0.01 -0.03 0.00 -0.10 -0.22 0.08 31 6 -0.16 -0.13 0.03 0.04 0.00 -0.03 -0.05 -0.11 0.02 32 6 -0.13 -0.10 0.06 0.03 0.00 -0.05 0.01 -0.02 -0.02 33 1 -0.19 -0.16 0.16 0.05 0.02 -0.08 0.05 0.05 -0.06 34 1 -0.26 -0.20 0.09 0.07 0.02 -0.06 -0.05 -0.09 0.01 35 1 -0.11 -0.07 -0.12 0.02 -0.03 0.01 -0.15 -0.29 0.12 36 1 0.11 0.10 -0.26 -0.04 -0.08 0.06 -0.13 -0.32 0.14 37 1 0.17 0.14 -0.19 -0.06 -0.08 0.03 -0.03 -0.17 0.06 4 5 6 A A A Frequencies -- 51.7597 83.9542 105.9976 Red. masses -- 3.9336 3.6325 4.2514 Frc consts -- 0.0062 0.0151 0.0281 IR Inten -- 0.1799 0.4917 0.7594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.06 0.00 -0.01 0.06 -0.08 -0.10 0.05 2 6 0.00 -0.01 0.03 0.02 0.01 0.13 0.04 -0.12 0.02 3 8 -0.02 0.09 0.06 0.02 0.08 0.14 0.10 -0.09 -0.02 4 6 0.00 0.04 -0.02 0.04 0.00 -0.02 0.01 0.03 -0.02 5 8 0.02 -0.03 -0.16 0.00 0.02 0.04 -0.09 -0.01 0.01 6 6 0.00 0.18 -0.08 0.24 0.01 -0.12 -0.03 0.07 -0.01 7 1 0.01 0.24 0.01 0.29 0.00 -0.16 0.08 0.11 -0.04 8 1 -0.01 0.16 -0.16 0.23 -0.03 -0.26 -0.12 0.17 0.00 9 1 0.00 0.24 -0.11 0.35 0.05 -0.02 -0.07 -0.04 0.01 10 6 0.00 -0.07 0.07 -0.12 -0.08 -0.13 0.08 0.17 -0.05 11 1 0.00 -0.17 0.10 -0.23 -0.05 -0.08 0.10 0.13 -0.04 12 1 0.01 -0.12 0.00 -0.10 -0.13 -0.22 -0.02 0.29 -0.06 13 1 -0.02 -0.02 0.17 -0.12 -0.10 -0.17 0.22 0.22 -0.08 14 6 0.00 0.00 0.02 0.01 -0.01 0.08 0.06 -0.14 0.04 15 6 -0.04 0.05 0.00 -0.07 -0.04 0.06 0.02 -0.08 0.02 16 6 -0.05 0.05 -0.02 -0.10 -0.05 -0.04 -0.04 0.07 -0.04 17 6 -0.02 0.01 -0.02 -0.05 -0.01 -0.11 -0.06 0.14 -0.06 18 6 0.02 -0.04 0.00 0.03 0.03 -0.09 -0.01 0.04 -0.03 19 6 0.02 -0.04 0.02 0.06 0.02 0.01 0.05 -0.10 0.02 20 1 0.05 -0.08 0.04 0.13 0.05 0.03 0.08 -0.16 0.04 21 1 0.04 -0.07 0.00 0.08 0.06 -0.15 -0.02 0.09 -0.05 22 1 -0.03 0.02 -0.03 -0.07 -0.01 -0.18 -0.12 0.28 -0.11 23 1 -0.08 0.09 -0.03 -0.17 -0.08 -0.05 -0.07 0.14 -0.06 24 1 -0.06 0.08 0.00 -0.11 -0.06 0.12 0.03 -0.11 0.03 25 1 0.04 -0.05 0.08 0.05 -0.02 0.16 0.04 -0.08 0.00 26 1 -0.09 -0.09 -0.06 -0.02 -0.06 0.06 -0.12 -0.09 0.05 27 6 0.01 -0.02 -0.03 -0.01 0.00 0.04 -0.09 -0.11 0.07 28 6 0.06 0.11 -0.08 0.00 -0.03 0.02 -0.07 -0.03 0.05 29 6 0.07 0.10 -0.03 -0.01 -0.03 -0.01 0.02 0.10 -0.01 30 6 0.03 -0.05 0.08 -0.02 0.01 -0.04 0.08 0.15 -0.05 31 6 -0.03 -0.19 0.13 -0.03 0.04 -0.02 0.04 0.03 -0.01 32 6 -0.03 -0.17 0.08 -0.02 0.03 0.02 -0.05 -0.09 0.05 33 1 -0.07 -0.27 0.12 -0.03 0.05 0.03 -0.07 -0.15 0.07 34 1 -0.06 -0.31 0.21 -0.04 0.07 -0.04 0.09 0.06 -0.03 35 1 0.03 -0.07 0.12 -0.03 0.02 -0.07 0.16 0.26 -0.11 36 1 0.12 0.22 -0.07 -0.01 -0.05 -0.03 0.05 0.18 -0.03 37 1 0.10 0.23 -0.16 0.01 -0.06 0.04 -0.11 -0.05 0.07 7 8 9 A A A Frequencies -- 181.9763 199.5925 208.0426 Red. masses -- 4.0300 2.1719 1.3842 Frc consts -- 0.0786 0.0510 0.0353 IR Inten -- 0.5884 2.4887 0.8950 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.06 0.00 0.01 0.02 0.01 0.01 0.02 2 6 -0.02 -0.01 0.05 -0.02 0.01 0.03 -0.01 0.00 0.00 3 8 0.01 0.01 0.03 0.06 -0.06 -0.06 0.03 -0.04 -0.04 4 6 -0.02 0.06 0.03 0.05 -0.02 -0.05 0.03 -0.02 -0.02 5 8 -0.06 0.06 0.10 0.04 -0.04 -0.08 0.03 -0.03 -0.03 6 6 -0.01 -0.01 0.05 -0.02 -0.02 -0.01 -0.01 0.04 -0.03 7 1 0.11 -0.02 -0.06 -0.30 -0.07 0.13 0.42 0.16 -0.19 8 1 -0.09 0.10 0.09 0.18 -0.22 0.04 -0.35 0.40 -0.05 9 1 -0.03 -0.16 0.13 -0.01 0.22 -0.17 -0.12 -0.35 0.13 10 6 -0.01 0.20 -0.08 0.13 0.05 -0.02 0.06 -0.01 0.01 11 1 -0.03 0.29 -0.10 0.10 -0.28 0.12 0.15 0.22 -0.12 12 1 -0.07 0.30 -0.02 -0.11 0.22 -0.26 0.21 -0.09 0.25 13 1 0.07 0.16 -0.21 0.44 0.28 0.10 -0.15 -0.16 -0.06 14 6 -0.05 0.04 0.07 -0.03 0.03 0.07 -0.02 0.02 0.02 15 6 -0.10 0.01 0.06 -0.08 0.00 0.06 -0.04 0.01 0.02 16 6 -0.10 -0.05 0.02 -0.09 -0.03 0.01 -0.04 -0.01 0.01 17 6 -0.06 -0.07 0.00 -0.06 -0.04 -0.02 -0.03 -0.03 0.00 18 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 19 6 -0.03 0.04 0.04 -0.01 0.03 0.04 -0.02 0.01 0.02 20 1 0.00 0.07 0.05 0.02 0.04 0.05 -0.01 0.02 0.02 21 1 0.01 -0.02 -0.03 0.02 -0.01 -0.04 0.00 -0.01 -0.01 22 1 -0.05 -0.13 -0.03 -0.06 -0.07 -0.05 -0.03 -0.05 -0.01 23 1 -0.13 -0.08 0.02 -0.13 -0.06 0.00 -0.05 -0.02 0.00 24 1 -0.14 0.02 0.09 -0.12 0.01 0.10 -0.06 0.01 0.04 25 1 -0.07 -0.07 0.08 -0.11 0.02 -0.01 -0.06 0.02 -0.02 26 1 0.15 -0.11 -0.06 -0.06 -0.01 0.02 -0.03 0.01 0.02 27 6 0.04 -0.01 -0.16 0.04 0.04 0.03 0.03 0.02 0.03 28 6 0.01 0.02 -0.10 0.05 0.02 0.01 0.04 0.01 0.01 29 6 0.03 -0.02 0.03 0.01 -0.02 -0.01 0.01 -0.02 -0.01 30 6 0.10 -0.10 0.07 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 31 6 0.15 -0.11 -0.02 -0.04 0.03 0.01 -0.03 0.02 0.00 32 6 0.12 -0.06 -0.14 0.00 0.06 0.03 0.00 0.04 0.02 33 1 0.16 -0.10 -0.22 0.00 0.09 0.05 -0.01 0.06 0.04 34 1 0.20 -0.16 0.00 -0.08 0.04 0.01 -0.05 0.03 0.00 35 1 0.10 -0.15 0.17 -0.08 -0.06 -0.01 -0.04 -0.03 -0.02 36 1 -0.01 0.02 0.10 0.02 -0.05 -0.03 0.02 -0.04 -0.03 37 1 -0.04 0.06 -0.12 0.09 0.02 0.00 0.06 0.00 0.01 10 11 12 A A A Frequencies -- 233.4262 245.1466 269.9900 Red. masses -- 4.0277 1.1733 4.1641 Frc consts -- 0.1293 0.0415 0.1788 IR Inten -- 0.3440 0.2596 0.1111 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.01 0.00 -0.01 0.04 0.04 0.03 2 6 0.00 0.02 -0.02 0.00 0.01 0.01 -0.01 0.01 -0.04 3 8 -0.01 0.01 0.00 0.02 0.01 -0.02 -0.04 0.07 0.02 4 6 0.00 0.01 0.00 0.01 0.02 -0.02 -0.01 0.06 0.01 5 8 0.00 0.01 0.00 0.01 0.01 -0.04 0.02 0.05 0.02 6 6 0.02 0.04 -0.01 -0.01 -0.02 0.01 0.04 0.10 -0.02 7 1 0.11 0.07 -0.03 -0.32 -0.11 0.12 -0.09 0.10 0.08 8 1 -0.05 0.09 -0.05 0.22 -0.26 0.06 0.15 -0.04 -0.11 9 1 0.01 -0.02 0.02 0.04 0.22 -0.12 0.11 0.30 -0.09 10 6 0.01 0.03 -0.01 0.03 0.02 -0.01 -0.04 0.11 -0.04 11 1 -0.04 -0.12 0.07 0.14 0.41 -0.21 -0.04 0.25 -0.09 12 1 -0.11 0.11 -0.16 0.28 -0.12 0.37 -0.01 0.12 0.05 13 1 0.17 0.14 0.03 -0.32 -0.24 -0.15 -0.07 0.02 -0.15 14 6 -0.06 0.15 -0.05 0.00 0.02 0.03 -0.06 -0.09 -0.11 15 6 -0.07 0.18 -0.06 -0.02 0.01 0.03 -0.02 -0.10 -0.09 16 6 0.00 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 17 6 0.06 -0.14 0.04 -0.01 -0.01 -0.01 -0.12 0.03 0.06 18 6 0.00 0.01 -0.01 0.01 0.01 0.00 -0.16 -0.06 0.06 19 6 -0.07 0.18 -0.05 0.01 0.02 0.02 -0.14 -0.13 -0.03 20 1 -0.09 0.24 -0.07 0.03 0.03 0.02 -0.23 -0.19 -0.05 21 1 0.02 -0.03 0.01 0.03 0.00 -0.02 -0.21 -0.05 0.10 22 1 0.14 -0.33 0.10 -0.01 -0.03 -0.02 -0.13 0.12 0.10 23 1 0.02 -0.02 0.00 -0.04 -0.02 0.00 0.06 0.03 0.01 24 1 -0.09 0.25 -0.08 -0.04 0.01 0.04 0.03 -0.12 -0.13 25 1 -0.03 -0.03 0.01 -0.02 -0.01 0.01 0.07 0.03 -0.03 26 1 -0.01 0.04 0.01 -0.03 -0.01 -0.01 0.02 0.10 0.03 27 6 -0.03 -0.13 0.09 -0.01 -0.02 0.01 0.11 0.02 0.10 28 6 -0.03 -0.18 0.09 -0.02 -0.03 0.01 0.16 -0.06 0.04 29 6 0.04 -0.06 -0.02 0.00 0.00 0.00 0.11 -0.10 -0.04 30 6 0.10 0.06 -0.11 0.01 0.02 -0.02 0.04 -0.06 -0.06 31 6 0.02 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 32 6 -0.04 -0.16 0.11 -0.01 -0.03 0.01 0.07 0.03 0.10 33 1 -0.07 -0.19 0.14 -0.02 -0.04 0.01 0.05 0.08 0.14 34 1 0.03 0.01 -0.03 0.01 -0.01 0.00 -0.07 0.06 0.00 35 1 0.18 0.21 -0.23 0.03 0.05 -0.03 0.01 -0.07 -0.12 36 1 0.06 -0.04 -0.05 0.00 0.01 0.00 0.13 -0.14 -0.09 37 1 -0.03 -0.24 0.14 -0.03 -0.03 0.02 0.25 -0.10 0.05 13 14 15 A A A Frequencies -- 293.8669 318.2774 349.7742 Red. masses -- 3.1129 3.0771 3.7763 Frc consts -- 0.1584 0.1837 0.2722 IR Inten -- 0.4932 1.4240 0.3165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.02 0.06 -0.06 -0.07 -0.12 0.03 2 6 0.02 -0.04 -0.01 -0.01 0.07 -0.02 0.03 -0.09 0.09 3 8 0.05 -0.05 0.01 -0.04 0.17 0.01 -0.05 0.06 0.18 4 6 0.05 -0.02 0.03 0.02 0.05 -0.02 -0.02 -0.03 0.03 5 8 -0.01 -0.01 0.09 0.08 0.05 -0.12 0.00 -0.13 -0.17 6 6 0.21 0.04 -0.06 0.08 -0.18 0.05 0.01 -0.10 0.04 7 1 0.18 0.04 -0.02 0.22 -0.32 -0.26 0.04 -0.17 -0.09 8 1 0.30 -0.11 -0.26 -0.01 -0.04 0.21 0.00 -0.07 0.11 9 1 0.38 0.24 -0.01 0.10 -0.47 0.29 0.03 -0.20 0.13 10 6 0.16 0.00 0.13 0.09 0.02 0.07 0.02 0.13 -0.05 11 1 0.31 -0.02 0.05 0.17 -0.12 0.08 0.09 0.31 -0.15 12 1 0.20 0.01 0.26 0.03 0.08 0.04 -0.06 0.30 0.12 13 1 0.09 0.01 0.21 0.16 0.13 0.18 0.14 0.08 -0.24 14 6 -0.04 -0.02 -0.07 -0.01 0.00 0.00 0.00 -0.05 -0.04 15 6 -0.03 0.02 -0.08 -0.01 -0.07 0.02 0.02 0.07 -0.07 16 6 -0.01 0.01 -0.02 -0.03 -0.03 0.01 0.05 0.05 -0.02 17 6 -0.03 -0.05 0.04 -0.07 0.04 0.00 0.08 -0.05 0.03 18 6 -0.09 -0.02 0.02 -0.03 -0.03 0.03 -0.01 0.03 -0.02 19 6 -0.10 0.01 -0.05 -0.01 -0.06 0.03 -0.03 0.05 -0.08 20 1 -0.17 0.01 -0.07 -0.02 -0.10 0.04 -0.07 0.08 -0.09 21 1 -0.11 -0.02 0.04 -0.03 -0.03 0.02 -0.05 0.05 0.01 22 1 0.00 -0.10 0.10 -0.10 0.12 -0.02 0.12 -0.14 0.08 23 1 0.04 0.03 -0.01 -0.02 -0.03 0.02 0.07 0.08 -0.02 24 1 -0.02 0.05 -0.11 -0.01 -0.10 0.04 0.03 0.12 -0.12 25 1 0.04 -0.02 -0.01 0.03 0.04 0.02 0.17 -0.12 0.17 26 1 0.08 -0.02 0.01 0.01 0.06 -0.06 -0.21 -0.18 0.02 27 6 -0.05 0.00 -0.06 -0.02 0.00 -0.02 0.00 -0.01 0.05 28 6 -0.08 0.05 -0.03 -0.06 -0.05 0.02 0.04 0.07 0.00 29 6 -0.06 0.06 0.03 -0.03 0.00 0.01 0.01 0.03 -0.01 30 6 -0.04 0.03 0.05 0.03 0.05 -0.04 -0.07 -0.04 0.04 31 6 -0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.03 0.05 -0.01 32 6 -0.03 0.00 -0.07 -0.04 -0.06 0.01 0.01 0.08 -0.01 33 1 -0.02 -0.02 -0.09 -0.05 -0.10 0.02 0.02 0.14 -0.01 34 1 0.04 -0.02 0.00 0.00 -0.04 0.01 -0.03 0.07 -0.02 35 1 -0.03 0.01 0.10 0.08 0.13 -0.07 -0.13 -0.12 0.08 36 1 -0.08 0.08 0.05 -0.04 0.00 0.02 0.03 0.03 -0.05 37 1 -0.13 0.08 -0.04 -0.09 -0.07 0.04 0.08 0.10 -0.03 16 17 18 A A A Frequencies -- 412.0070 416.2129 419.5644 Red. masses -- 3.3941 3.0060 3.0621 Frc consts -- 0.3395 0.3068 0.3176 IR Inten -- 0.3942 0.0309 0.5093 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 2 6 0.11 -0.03 0.04 -0.02 0.01 -0.01 -0.03 0.01 -0.01 3 8 0.13 0.01 0.04 -0.02 -0.01 -0.01 -0.04 -0.01 -0.02 4 6 0.13 0.02 0.01 -0.02 -0.01 0.00 -0.04 -0.01 0.00 5 8 0.13 0.02 -0.02 -0.01 -0.01 0.01 -0.04 -0.01 0.00 6 6 -0.06 0.05 0.12 0.01 0.00 -0.02 0.02 -0.02 -0.04 7 1 -0.12 0.07 0.21 0.02 0.00 -0.02 0.04 -0.03 -0.07 8 1 -0.08 0.13 0.32 0.01 -0.02 -0.06 0.03 -0.04 -0.11 9 1 -0.26 -0.05 -0.05 0.04 0.02 0.00 0.08 0.01 0.02 10 6 -0.03 -0.07 -0.12 0.01 0.01 0.02 0.01 0.02 0.04 11 1 -0.27 0.00 -0.02 0.04 0.01 0.00 0.08 0.00 0.01 12 1 0.00 -0.18 -0.30 0.00 0.04 0.05 0.00 0.06 0.10 13 1 -0.05 -0.14 -0.23 0.02 0.02 0.02 0.01 0.05 0.07 14 6 0.03 -0.05 -0.04 -0.01 0.01 0.00 -0.01 0.01 0.02 15 6 -0.03 -0.03 -0.06 -0.05 0.13 -0.03 0.07 -0.14 0.06 16 6 -0.05 0.03 -0.03 0.06 -0.14 0.04 -0.04 0.13 -0.03 17 6 -0.06 -0.06 0.05 0.01 0.01 -0.01 0.02 0.02 -0.02 18 6 -0.07 -0.02 0.04 -0.04 0.13 -0.04 0.08 -0.13 0.03 19 6 -0.08 0.02 -0.02 0.06 -0.14 0.04 -0.03 0.14 -0.03 20 1 -0.17 0.06 -0.06 0.14 -0.29 0.09 -0.07 0.29 -0.07 21 1 -0.07 -0.02 0.04 -0.10 0.27 -0.08 0.14 -0.29 0.07 22 1 -0.04 -0.09 0.08 0.00 0.03 -0.01 0.01 0.02 -0.03 23 1 -0.02 0.12 -0.03 0.12 -0.30 0.08 -0.12 0.27 -0.08 24 1 -0.04 -0.03 -0.05 -0.10 0.28 -0.07 0.13 -0.30 0.10 25 1 0.13 -0.04 0.06 -0.03 0.00 -0.01 -0.04 0.02 -0.02 26 1 0.12 -0.04 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 27 6 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.02 28 6 -0.09 -0.03 0.04 -0.06 -0.11 0.08 -0.04 -0.11 0.07 29 6 -0.02 0.10 0.00 0.07 0.10 -0.08 0.08 0.09 -0.09 30 6 -0.04 0.07 0.02 0.00 -0.01 0.00 0.01 -0.03 -0.01 31 6 -0.07 -0.05 0.04 -0.06 -0.11 0.08 -0.05 -0.10 0.07 32 6 -0.02 0.04 -0.08 0.07 0.11 -0.07 0.08 0.11 -0.06 33 1 0.00 0.09 -0.11 0.14 0.23 -0.16 0.15 0.22 -0.15 34 1 -0.06 -0.15 0.10 -0.14 -0.22 0.17 -0.13 -0.19 0.15 35 1 -0.02 0.09 0.03 0.00 -0.01 0.00 0.00 -0.04 0.00 36 1 0.01 0.14 -0.03 0.14 0.22 -0.17 0.15 0.20 -0.17 37 1 -0.20 -0.09 0.09 -0.12 -0.24 0.17 -0.08 -0.22 0.15 19 20 21 A A A Frequencies -- 443.5371 506.5096 509.7456 Red. masses -- 3.1266 3.6050 3.6012 Frc consts -- 0.3624 0.5449 0.5513 IR Inten -- 0.0700 7.7553 2.4985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.03 -0.01 0.03 0.04 0.00 -0.02 0.07 2 6 0.05 -0.06 0.00 0.00 0.02 0.08 0.00 0.06 0.01 3 8 0.11 0.04 -0.07 -0.05 0.13 0.12 0.01 0.04 0.03 4 6 0.02 0.16 -0.08 0.02 -0.07 -0.14 0.06 -0.02 -0.01 5 8 -0.10 0.13 0.00 -0.06 0.04 0.15 0.03 0.00 0.02 6 6 0.00 -0.06 0.01 -0.15 -0.04 -0.16 -0.02 0.01 0.01 7 1 -0.08 -0.22 -0.18 -0.20 0.02 -0.02 -0.03 0.05 0.09 8 1 0.06 -0.05 0.24 -0.19 0.04 -0.01 -0.04 0.05 0.07 9 1 -0.01 -0.19 0.11 -0.35 -0.10 -0.37 -0.11 -0.01 -0.08 10 6 -0.03 -0.06 0.06 0.19 -0.09 -0.09 0.06 -0.04 -0.06 11 1 -0.04 -0.25 0.14 0.45 -0.20 -0.19 0.05 -0.02 -0.06 12 1 0.13 -0.30 -0.08 0.18 -0.01 0.07 0.06 -0.03 -0.06 13 1 -0.23 -0.01 0.33 0.20 0.00 0.05 0.08 -0.05 -0.08 14 6 0.05 -0.09 0.02 0.01 -0.06 0.00 -0.08 0.20 -0.07 15 6 -0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.02 16 6 -0.03 0.03 -0.02 0.00 0.03 0.00 0.04 -0.09 0.02 17 6 0.00 -0.08 0.03 0.02 -0.02 0.02 -0.06 0.13 -0.03 18 6 -0.04 0.05 -0.01 -0.01 0.02 -0.01 0.03 -0.09 0.03 19 6 -0.02 0.02 0.00 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 20 1 -0.07 0.08 -0.03 -0.03 0.03 -0.05 0.04 -0.16 0.03 21 1 -0.06 0.13 -0.04 -0.05 0.07 0.00 0.10 -0.28 0.09 22 1 0.03 -0.15 0.05 0.03 -0.03 0.03 -0.08 0.20 -0.04 23 1 -0.05 0.10 -0.03 0.00 0.08 -0.01 0.13 -0.27 0.07 24 1 -0.07 0.12 -0.03 0.00 0.04 -0.05 0.07 -0.17 0.02 25 1 0.04 -0.02 -0.03 0.12 0.03 0.12 -0.02 0.02 0.05 26 1 -0.14 -0.01 0.03 0.06 -0.02 0.04 -0.03 0.06 0.07 27 6 -0.05 -0.07 0.09 0.01 0.05 -0.03 -0.13 -0.18 0.12 28 6 0.05 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.00 -0.02 29 6 0.05 0.01 -0.05 0.00 -0.02 0.01 0.03 0.08 -0.06 30 6 -0.01 -0.10 0.03 0.04 0.01 -0.02 -0.05 -0.12 0.08 31 6 0.04 0.03 -0.02 0.01 -0.02 0.02 0.06 0.06 -0.07 32 6 0.05 0.04 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 33 1 0.10 0.10 -0.06 0.00 -0.04 0.01 0.09 0.09 -0.16 34 1 0.05 0.12 -0.07 -0.02 -0.05 0.05 0.18 0.22 -0.19 35 1 -0.05 -0.17 0.06 0.04 0.02 -0.03 -0.08 -0.17 0.14 36 1 0.10 0.09 -0.10 -0.03 -0.04 0.04 0.12 0.27 -0.17 37 1 0.14 0.07 -0.07 -0.01 -0.05 0.01 0.06 0.15 -0.13 22 23 24 A A A Frequencies -- 551.3750 575.8660 631.8543 Red. masses -- 3.6072 4.7072 6.1058 Frc consts -- 0.6461 0.9197 1.4362 IR Inten -- 5.0034 12.5479 0.2099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 0.06 -0.12 0.17 0.19 -0.03 -0.03 -0.01 2 6 -0.02 0.00 0.15 -0.09 0.19 0.07 -0.08 -0.01 -0.02 3 8 0.13 -0.08 0.05 0.01 -0.04 -0.01 -0.02 0.07 -0.02 4 6 0.03 0.10 -0.04 0.04 -0.06 0.06 0.05 0.01 0.01 5 8 -0.10 0.01 -0.04 0.07 -0.04 -0.07 -0.02 -0.02 0.03 6 6 0.01 -0.01 0.02 0.04 0.03 0.08 0.04 0.04 0.09 7 1 -0.08 -0.14 -0.10 0.08 0.10 0.17 0.03 0.05 0.12 8 1 0.06 -0.01 0.22 0.02 0.04 0.02 0.04 0.06 0.14 9 1 -0.02 -0.11 0.07 0.03 0.07 0.04 0.00 0.03 0.05 10 6 0.00 -0.01 0.01 0.02 -0.02 -0.03 0.06 -0.04 -0.05 11 1 -0.05 -0.08 0.06 -0.08 0.09 -0.02 -0.01 -0.02 -0.02 12 1 0.10 -0.17 -0.07 -0.02 0.02 -0.05 0.08 -0.08 -0.11 13 1 -0.14 -0.01 0.13 0.08 -0.07 -0.17 0.05 -0.06 -0.09 14 6 -0.10 0.12 -0.07 0.00 -0.11 0.01 -0.05 0.01 0.14 15 6 0.00 0.02 -0.05 0.01 -0.03 -0.01 0.23 0.13 0.16 16 6 0.07 -0.05 0.02 0.00 0.06 0.01 0.17 0.02 -0.22 17 6 0.01 0.12 -0.03 0.06 -0.05 0.02 0.05 -0.04 -0.14 18 6 0.01 -0.09 0.00 -0.02 0.05 -0.03 -0.25 -0.14 -0.19 19 6 -0.04 0.00 -0.08 0.01 -0.05 -0.05 -0.17 -0.03 0.19 20 1 0.02 -0.15 -0.03 -0.04 0.08 -0.09 0.01 0.07 0.23 21 1 0.03 -0.28 0.10 -0.12 0.19 -0.03 -0.21 -0.11 -0.24 22 1 0.01 0.14 0.00 0.06 -0.04 0.02 0.12 0.09 0.21 23 1 0.15 -0.23 0.07 -0.06 0.22 -0.03 -0.04 -0.05 -0.27 24 1 0.12 -0.13 -0.06 -0.01 0.10 -0.08 0.18 0.13 0.21 25 1 -0.05 0.03 0.12 -0.08 0.39 -0.08 -0.13 -0.06 0.00 26 1 -0.18 -0.23 0.06 -0.20 0.14 0.19 0.00 -0.01 -0.01 27 6 0.05 0.14 -0.07 -0.16 0.09 0.03 0.02 0.01 0.02 28 6 0.01 0.01 -0.03 -0.11 -0.04 -0.13 0.00 0.04 0.05 29 6 -0.03 -0.07 0.02 -0.06 -0.03 -0.10 -0.06 0.02 -0.02 30 6 0.08 0.05 -0.07 0.14 -0.13 -0.04 -0.02 0.00 -0.03 31 6 -0.01 -0.06 0.06 0.11 -0.03 0.04 0.00 -0.04 -0.05 32 6 0.03 0.03 0.01 0.05 -0.02 0.02 0.06 -0.01 0.02 33 1 -0.03 -0.10 0.08 0.13 -0.14 -0.14 0.04 0.00 0.05 34 1 -0.14 -0.19 0.16 0.03 0.03 0.01 -0.04 -0.04 -0.05 35 1 0.08 0.06 -0.09 0.18 -0.11 -0.01 0.02 0.01 0.04 36 1 -0.13 -0.20 0.14 -0.12 0.13 0.01 -0.05 -0.03 -0.04 37 1 -0.03 -0.14 0.07 0.01 -0.07 -0.13 0.02 0.02 0.07 25 26 27 A A A Frequencies -- 633.1222 645.8181 660.7924 Red. masses -- 6.3698 5.5735 5.4717 Frc consts -- 1.5044 1.3696 1.4077 IR Inten -- 0.2583 1.7594 3.9666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.01 -0.07 -0.04 0.15 0.09 0.09 2 6 -0.02 0.00 0.02 -0.19 -0.01 0.02 -0.02 0.02 0.18 3 8 0.00 -0.01 0.00 -0.03 0.07 -0.09 0.06 -0.16 0.07 4 6 -0.01 0.01 -0.01 0.07 0.05 -0.01 -0.08 0.02 -0.04 5 8 0.03 0.02 -0.03 0.01 0.01 0.04 0.19 0.16 -0.06 6 6 -0.01 -0.01 -0.02 0.07 0.06 0.12 -0.11 -0.08 -0.22 7 1 0.00 -0.02 -0.05 0.05 0.06 0.14 -0.10 -0.11 -0.29 8 1 -0.01 -0.01 -0.03 0.08 0.08 0.20 -0.11 -0.10 -0.27 9 1 0.00 -0.01 -0.01 0.03 0.04 0.09 -0.06 -0.08 -0.16 10 6 -0.02 0.01 0.02 0.08 -0.04 -0.06 -0.13 0.10 0.12 11 1 0.00 0.00 0.01 -0.04 -0.04 -0.01 0.01 0.02 0.08 12 1 -0.01 0.01 0.02 0.13 -0.13 -0.16 -0.13 0.13 0.21 13 1 -0.02 0.02 0.03 0.03 -0.07 -0.07 -0.15 0.16 0.24 14 6 -0.02 0.00 0.03 -0.22 -0.10 0.02 -0.09 -0.03 0.03 15 6 0.06 0.03 0.04 -0.07 -0.03 0.10 0.04 0.01 0.05 16 6 0.05 0.01 -0.05 -0.04 0.09 0.23 0.04 0.04 0.01 17 6 0.02 -0.01 -0.04 0.24 0.05 -0.01 0.10 0.00 -0.03 18 6 -0.07 -0.04 -0.05 0.04 0.02 -0.11 -0.08 -0.03 -0.09 19 6 -0.05 -0.01 0.04 0.00 -0.10 -0.23 -0.06 -0.07 -0.05 20 1 0.00 0.01 0.05 0.11 0.00 -0.21 0.01 -0.02 -0.04 21 1 -0.07 -0.03 -0.06 -0.20 0.06 0.08 -0.18 0.00 -0.02 22 1 0.04 0.03 0.06 0.21 0.01 -0.13 0.11 0.03 0.05 23 1 -0.01 -0.01 -0.07 -0.21 0.09 0.17 -0.06 0.05 -0.02 24 1 0.05 0.04 0.04 0.12 0.02 -0.11 0.10 0.02 -0.01 25 1 -0.04 0.00 0.01 -0.30 -0.09 0.04 -0.07 0.06 0.12 26 1 0.03 -0.04 0.03 0.09 -0.07 -0.04 0.12 -0.06 0.09 27 6 -0.08 -0.04 -0.11 0.06 -0.06 -0.02 0.03 -0.04 -0.01 28 6 0.04 -0.20 -0.23 0.05 -0.01 0.06 -0.03 0.00 0.06 29 6 0.30 -0.09 0.11 0.06 0.02 0.04 -0.03 0.06 -0.01 30 6 0.07 0.03 0.12 -0.07 0.04 0.04 -0.07 -0.01 0.04 31 6 -0.04 0.22 0.25 -0.03 0.01 -0.05 0.02 -0.03 -0.10 32 6 -0.28 0.08 -0.10 -0.03 -0.03 -0.03 0.00 -0.08 -0.02 33 1 -0.22 -0.02 -0.21 -0.06 0.04 0.02 0.01 0.01 -0.02 34 1 0.13 0.16 0.26 0.06 0.01 -0.06 0.12 0.04 -0.17 35 1 -0.16 -0.07 -0.20 -0.08 0.03 0.02 0.01 0.04 0.09 36 1 0.25 0.04 0.21 0.11 -0.01 -0.04 0.04 0.12 -0.11 37 1 -0.11 -0.12 -0.25 -0.01 0.03 0.04 -0.03 0.07 0.02 28 29 30 A A A Frequencies -- 710.6022 713.4853 737.9558 Red. masses -- 2.1375 2.0757 2.8692 Frc consts -- 0.6359 0.6226 0.9206 IR Inten -- 21.5465 9.7607 29.1053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 -0.01 0.01 -0.05 0.00 0.03 2 6 0.00 0.03 0.01 0.00 0.01 0.00 -0.06 0.19 0.07 3 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.03 0.01 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 8 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.08 -0.05 -0.01 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 7 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.02 8 1 0.01 0.00 0.04 0.00 0.00 0.00 0.03 0.00 0.07 9 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 0.04 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 14 6 -0.01 0.07 -0.03 -0.03 0.10 -0.03 0.02 0.07 -0.03 15 6 0.02 -0.05 -0.01 0.03 -0.07 0.01 0.04 -0.07 -0.06 16 6 -0.03 0.08 -0.04 -0.05 0.11 -0.04 0.03 -0.01 -0.07 17 6 0.00 -0.06 0.02 0.02 -0.07 0.02 -0.03 -0.08 0.04 18 6 -0.03 0.09 -0.01 -0.04 0.12 -0.03 0.01 0.01 0.04 19 6 0.03 -0.04 0.02 0.03 -0.07 0.02 0.04 -0.04 0.04 20 1 0.09 -0.27 0.09 0.15 -0.39 0.12 -0.11 0.18 -0.04 21 1 0.05 -0.06 0.02 0.06 -0.12 0.04 -0.09 0.40 -0.11 22 1 0.10 -0.29 0.09 0.16 -0.43 0.12 -0.18 0.32 -0.04 23 1 0.06 -0.05 0.00 0.06 -0.11 0.03 -0.04 0.40 -0.16 24 1 0.10 -0.27 0.06 0.15 -0.38 0.09 -0.08 0.16 -0.09 25 1 -0.01 0.02 0.01 -0.02 -0.01 0.01 -0.09 0.26 0.01 26 1 0.00 -0.04 -0.02 -0.02 0.01 0.01 -0.10 -0.11 0.02 27 6 0.05 0.08 -0.05 -0.03 -0.06 0.04 0.06 -0.05 -0.03 28 6 -0.03 -0.06 0.04 0.03 0.04 -0.03 0.07 -0.01 0.07 29 6 0.06 0.09 -0.07 -0.04 -0.07 0.05 0.09 -0.01 0.08 30 6 -0.03 -0.06 0.04 0.02 0.05 -0.03 -0.08 0.06 0.04 31 6 0.06 0.10 -0.07 -0.04 -0.07 0.04 -0.03 -0.06 -0.09 32 6 -0.03 -0.06 0.05 0.02 0.04 -0.04 -0.03 -0.06 -0.08 33 1 -0.18 -0.29 0.24 0.12 0.20 -0.17 -0.03 0.06 -0.07 34 1 -0.05 -0.07 0.06 0.04 0.04 -0.04 0.15 -0.04 -0.14 35 1 -0.20 -0.34 0.24 0.13 0.23 -0.16 -0.02 0.16 -0.03 36 1 -0.05 -0.09 0.06 0.04 0.05 -0.04 0.20 -0.01 -0.09 37 1 -0.19 -0.32 0.23 0.13 0.22 -0.15 0.04 0.09 0.01 31 32 33 A A A Frequencies -- 752.0570 778.2996 815.8991 Red. masses -- 1.8968 2.1785 5.7619 Frc consts -- 0.6321 0.7775 2.2599 IR Inten -- 43.5396 15.0184 10.1048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.13 0.05 -0.04 -0.07 -0.04 0.13 -0.15 2 6 -0.01 0.01 -0.02 0.03 -0.06 -0.03 -0.01 -0.03 0.02 3 8 -0.02 0.04 -0.04 0.01 -0.02 0.03 -0.10 -0.23 0.15 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.08 -0.07 0.05 5 8 0.06 0.01 0.00 0.01 0.01 0.01 -0.06 0.32 -0.13 6 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.04 0.03 0.14 7 1 0.01 0.02 0.00 -0.02 -0.02 -0.03 0.12 0.09 0.17 8 1 -0.03 0.00 -0.06 0.01 0.00 0.03 0.03 0.01 0.00 9 1 -0.01 0.01 -0.03 -0.01 -0.02 -0.01 0.15 0.12 0.22 10 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.12 -0.13 -0.13 11 1 -0.02 0.02 0.01 0.00 -0.01 0.00 0.30 -0.15 -0.22 12 1 -0.02 0.02 0.01 0.01 -0.01 -0.01 0.07 -0.01 0.00 13 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.23 -0.09 -0.15 14 6 0.00 0.00 0.00 -0.08 0.16 -0.04 0.02 -0.03 0.01 15 6 0.00 0.00 0.00 0.02 -0.06 0.03 0.00 0.01 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.05 -0.09 0.02 -0.01 0.01 0.00 18 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 19 6 0.01 0.00 0.01 0.02 -0.07 0.01 0.01 0.01 0.02 20 1 0.00 0.01 0.00 -0.03 0.09 -0.03 0.01 0.01 0.02 21 1 0.01 0.02 -0.01 -0.20 0.45 -0.13 0.05 -0.03 0.00 22 1 -0.01 0.01 -0.01 -0.17 0.45 -0.14 0.01 -0.05 0.01 23 1 0.00 0.01 -0.01 -0.20 0.43 -0.10 0.02 -0.03 0.00 24 1 -0.01 0.01 0.00 -0.02 0.06 -0.01 -0.01 0.01 0.01 25 1 -0.03 0.04 -0.05 0.01 -0.20 0.07 0.06 -0.01 0.04 26 1 -0.05 0.01 0.14 0.08 0.02 -0.07 -0.17 0.06 -0.16 27 6 -0.04 -0.11 0.06 -0.04 -0.01 0.03 -0.04 -0.07 0.04 28 6 0.05 0.06 -0.04 -0.03 0.02 -0.04 0.05 0.01 0.03 29 6 0.02 0.01 0.02 -0.06 0.00 -0.05 0.06 -0.01 0.02 30 6 0.02 0.10 -0.04 0.05 -0.02 -0.04 0.00 0.05 -0.02 31 6 0.00 -0.03 -0.04 0.01 0.05 0.07 -0.01 -0.01 -0.03 32 6 0.02 0.03 -0.09 0.03 0.05 0.06 0.01 0.00 -0.02 33 1 -0.10 -0.15 0.07 0.03 0.00 0.05 0.01 0.05 -0.03 34 1 -0.17 -0.44 0.25 -0.13 0.02 0.12 -0.06 -0.17 0.08 35 1 -0.22 -0.32 0.29 -0.01 -0.12 0.03 -0.16 -0.19 0.12 36 1 -0.20 -0.41 0.28 -0.14 -0.02 0.07 -0.01 -0.22 0.09 37 1 -0.11 -0.15 0.12 -0.01 -0.04 -0.01 0.05 0.02 0.03 34 35 36 A A A Frequencies -- 839.9775 858.3929 862.4528 Red. masses -- 4.2952 1.2518 1.2489 Frc consts -- 1.7855 0.5434 0.5473 IR Inten -- 0.4927 0.0518 0.1042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.15 0.23 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.09 -0.19 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.17 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.13 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.06 0.06 0.01 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.09 0.09 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.05 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.08 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.02 -0.07 0.01 -0.03 0.01 -0.02 0.05 -0.01 16 6 0.03 -0.02 -0.09 0.01 -0.03 0.01 -0.02 0.06 -0.02 17 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.08 0.04 0.07 -0.01 0.03 -0.01 0.02 -0.05 0.02 19 6 0.04 0.04 0.05 -0.01 0.04 -0.01 0.02 -0.06 0.02 20 1 0.05 -0.03 0.07 0.10 -0.24 0.07 -0.16 0.39 -0.12 21 1 0.14 0.15 -0.04 0.09 -0.22 0.06 -0.15 0.37 -0.11 22 1 -0.11 0.13 -0.04 -0.01 0.02 0.00 0.01 -0.03 0.00 23 1 0.10 0.13 -0.10 -0.09 0.23 -0.07 0.15 -0.39 0.11 24 1 0.01 -0.06 -0.05 -0.09 0.22 -0.06 0.15 -0.36 0.09 25 1 -0.20 -0.18 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 26 1 -0.06 -0.31 0.23 0.00 -0.01 0.00 0.00 0.00 0.01 27 6 0.07 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.03 -0.01 -0.01 0.03 0.05 -0.04 0.02 0.03 -0.02 29 6 -0.03 0.00 0.00 0.03 0.04 -0.03 0.02 0.03 -0.02 30 6 -0.03 -0.06 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 31 6 0.01 -0.01 0.00 -0.03 -0.05 0.03 -0.02 -0.03 0.02 32 6 -0.01 0.00 0.00 -0.02 -0.04 0.03 -0.01 -0.03 0.02 33 1 -0.08 -0.13 0.10 0.17 0.28 -0.23 0.10 0.16 -0.13 34 1 0.09 0.13 -0.11 0.18 0.32 -0.23 0.12 0.19 -0.15 35 1 0.20 0.29 -0.18 0.02 0.04 -0.03 0.01 0.03 -0.02 36 1 0.08 0.24 -0.13 -0.17 -0.29 0.20 -0.10 -0.18 0.12 37 1 -0.07 -0.07 0.04 -0.20 -0.34 0.24 -0.12 -0.20 0.14 37 38 39 A A A Frequencies -- 885.4070 903.5361 923.8619 Red. masses -- 2.7240 2.7805 1.4349 Frc consts -- 1.2582 1.3374 0.7216 IR Inten -- 8.7145 41.6409 0.4918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.10 0.03 0.09 0.08 -0.01 0.05 0.02 2 6 0.16 -0.05 -0.10 0.05 -0.04 -0.11 -0.01 -0.05 0.02 3 8 0.05 0.05 -0.01 -0.11 -0.10 0.10 0.00 0.01 -0.01 4 6 -0.01 -0.09 0.05 -0.02 0.16 -0.05 0.00 0.00 -0.01 5 8 -0.05 0.06 -0.04 0.02 -0.12 0.01 0.00 -0.02 0.00 6 6 -0.01 -0.04 0.01 0.00 0.09 -0.03 0.01 0.00 0.01 7 1 0.09 0.10 0.16 -0.19 -0.25 -0.39 0.00 0.01 0.02 8 1 -0.09 -0.02 -0.19 0.18 0.00 0.33 0.01 0.01 0.02 9 1 0.00 0.07 -0.05 0.07 -0.11 0.21 -0.01 0.00 -0.02 10 6 -0.02 -0.03 0.02 0.05 0.02 -0.07 -0.01 0.00 0.00 11 1 0.03 0.04 -0.04 0.04 -0.11 -0.01 0.02 -0.01 -0.01 12 1 -0.12 0.11 0.09 0.21 -0.20 -0.17 0.00 0.01 0.02 13 1 0.11 -0.03 -0.09 -0.14 0.03 0.11 -0.02 0.02 0.03 14 6 0.01 0.07 -0.04 0.02 0.00 -0.02 0.00 -0.03 0.01 15 6 -0.01 0.03 0.08 0.00 0.02 0.05 -0.02 0.05 -0.02 16 6 -0.05 0.01 0.10 -0.02 0.00 0.05 0.00 0.01 -0.01 17 6 0.05 -0.04 -0.01 0.02 -0.01 -0.01 0.02 -0.07 0.02 18 6 -0.06 -0.04 -0.05 -0.01 -0.01 -0.02 0.01 -0.01 0.01 19 6 -0.03 0.00 -0.03 -0.01 0.01 0.01 -0.02 0.07 -0.02 20 1 0.06 -0.21 0.03 0.02 -0.05 0.03 0.16 -0.39 0.12 21 1 -0.15 0.05 -0.03 -0.01 -0.02 -0.01 -0.02 0.10 -0.03 22 1 -0.07 0.25 -0.11 -0.01 0.03 -0.06 -0.17 0.40 -0.11 23 1 -0.19 0.03 0.06 -0.10 0.00 0.03 0.03 -0.03 0.00 24 1 0.05 -0.15 0.14 0.00 -0.01 0.06 0.14 -0.33 0.07 25 1 0.31 0.05 -0.12 0.16 0.07 -0.15 -0.01 -0.01 -0.01 26 1 -0.23 0.07 0.10 0.09 0.32 0.09 0.00 0.04 0.02 27 6 0.01 0.07 -0.03 -0.01 0.02 0.01 0.01 0.04 -0.02 28 6 0.03 0.01 0.01 0.01 0.00 -0.02 -0.02 -0.05 0.03 29 6 0.05 -0.02 0.04 0.02 0.00 0.01 0.02 0.01 0.00 30 6 -0.04 -0.03 0.04 -0.01 0.00 0.02 0.02 0.05 -0.03 31 6 0.00 -0.04 -0.06 0.00 -0.04 -0.04 0.00 -0.02 -0.01 32 6 -0.01 0.00 -0.06 -0.01 -0.01 -0.04 -0.03 -0.05 0.02 33 1 -0.12 -0.20 0.09 -0.05 -0.08 0.01 0.15 0.24 -0.22 34 1 0.10 -0.04 -0.08 0.07 -0.04 -0.05 0.04 0.01 -0.03 35 1 0.14 0.26 -0.16 0.06 0.10 -0.02 -0.17 -0.28 0.22 36 1 0.14 0.06 -0.08 0.03 0.00 0.00 -0.01 -0.07 0.04 37 1 -0.07 -0.16 0.13 -0.05 -0.08 0.04 0.16 0.26 -0.18 40 41 42 A A A Frequencies -- 931.9299 936.6644 965.6972 Red. masses -- 1.5028 1.7086 1.3488 Frc consts -- 0.7690 0.8832 0.7411 IR Inten -- 1.8640 2.7628 0.1185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.03 0.02 -0.08 0.01 0.00 -0.01 2 6 -0.01 -0.01 -0.02 -0.06 0.04 0.05 -0.01 0.00 0.00 3 8 -0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.04 -0.04 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.12 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.04 0.12 0.33 -0.02 -0.02 -0.03 0.00 0.00 0.01 8 1 0.04 0.20 0.39 0.01 0.00 0.02 0.00 0.00 0.00 9 1 -0.26 -0.12 -0.33 0.00 -0.01 0.01 0.00 0.00 0.01 10 6 -0.12 0.03 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.31 -0.16 -0.16 -0.04 0.02 0.03 0.01 0.00 -0.01 12 1 -0.10 0.15 0.31 0.01 -0.01 -0.02 -0.01 0.01 0.01 13 1 -0.12 0.22 0.31 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.07 0.03 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 -0.02 0.05 -0.04 -0.01 0.02 -0.01 16 6 0.00 0.00 0.00 0.01 0.01 -0.04 0.01 -0.02 0.00 17 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 -0.01 0.00 18 6 0.01 0.01 0.00 0.02 -0.01 0.02 -0.01 0.03 -0.01 19 6 0.00 0.00 0.01 -0.02 0.07 -0.02 0.01 -0.02 0.01 20 1 -0.01 0.02 0.00 0.15 -0.36 0.11 -0.04 0.10 -0.03 21 1 0.02 0.00 0.00 -0.01 0.08 -0.01 0.06 -0.15 0.04 22 1 0.01 -0.03 0.00 -0.14 0.34 -0.07 -0.02 0.06 -0.01 23 1 -0.01 0.01 0.00 0.09 -0.08 0.00 -0.04 0.10 -0.03 24 1 -0.01 0.02 0.00 0.12 -0.28 0.03 0.06 -0.14 0.03 25 1 0.00 0.00 -0.02 -0.10 0.01 0.06 -0.01 0.00 0.01 26 1 -0.01 0.05 0.00 0.07 0.05 -0.08 0.00 0.01 -0.01 27 6 -0.01 0.00 0.00 -0.03 -0.07 0.04 0.00 -0.01 0.01 28 6 0.01 0.01 0.00 0.03 0.06 -0.04 -0.03 -0.05 0.04 29 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.07 -0.05 30 6 0.00 -0.01 0.01 -0.02 -0.05 0.03 0.00 -0.02 0.01 31 6 0.00 0.00 -0.01 0.00 0.02 0.01 -0.03 -0.06 0.04 32 6 0.00 0.00 -0.01 0.03 0.06 -0.03 0.03 0.07 -0.05 33 1 -0.02 -0.03 0.02 -0.15 -0.24 0.22 -0.22 -0.34 0.29 34 1 0.00 -0.02 0.01 -0.07 -0.06 0.07 0.18 0.30 -0.22 35 1 0.02 0.04 -0.03 0.18 0.29 -0.23 0.06 0.08 -0.06 36 1 0.01 0.01 -0.01 0.02 0.05 -0.03 -0.24 -0.38 0.28 37 1 -0.02 -0.04 0.03 -0.18 -0.30 0.22 0.18 0.31 -0.22 43 44 45 A A A Frequencies -- 968.4679 979.0505 986.5290 Red. masses -- 1.3725 2.5863 2.3824 Frc consts -- 0.7584 1.4606 1.3661 IR Inten -- 0.0669 1.9147 5.1932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.07 -0.16 0.03 -0.09 -0.12 -0.03 2 6 0.02 0.03 0.00 0.09 0.18 0.01 -0.01 0.09 -0.10 3 8 -0.01 -0.01 0.00 -0.03 -0.02 -0.04 -0.08 -0.07 0.06 4 6 -0.01 0.00 0.00 -0.09 0.02 -0.02 0.14 0.00 0.03 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.08 0.01 6 6 0.00 0.00 0.01 -0.02 0.03 0.05 0.04 -0.02 -0.10 7 1 0.00 0.00 0.00 0.03 -0.02 -0.06 -0.12 -0.03 0.02 8 1 0.00 0.00 0.01 0.03 -0.04 -0.03 0.02 0.09 0.21 9 1 0.01 0.00 0.02 0.15 0.07 0.23 -0.26 -0.18 -0.35 10 6 0.00 0.00 -0.01 -0.03 -0.03 -0.08 0.04 0.03 0.09 11 1 0.04 -0.02 -0.02 0.34 -0.19 -0.21 -0.37 0.24 0.23 12 1 0.00 0.01 0.02 -0.02 0.06 0.16 0.01 -0.04 -0.18 13 1 0.00 0.01 0.02 0.00 0.10 0.13 0.04 -0.13 -0.19 14 6 0.01 0.01 -0.01 0.08 -0.03 -0.01 0.03 -0.03 -0.01 15 6 0.03 -0.08 0.03 -0.01 0.04 0.01 0.00 0.01 0.02 16 6 -0.03 0.07 -0.01 -0.03 0.02 0.06 -0.02 0.02 0.02 17 6 -0.01 0.02 -0.01 0.02 -0.04 0.01 0.01 -0.03 0.00 18 6 0.02 -0.09 0.02 -0.07 0.00 -0.05 -0.01 0.02 -0.01 19 6 -0.03 0.07 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 20 1 0.16 -0.40 0.11 -0.02 0.02 -0.03 -0.01 -0.01 0.01 21 1 -0.21 0.46 -0.14 0.00 -0.25 0.05 0.06 -0.14 0.02 22 1 0.06 -0.14 0.04 -0.09 0.25 -0.05 -0.08 0.18 -0.10 23 1 0.12 -0.35 0.10 -0.03 -0.08 0.08 0.01 -0.16 0.06 24 1 -0.19 0.43 -0.09 0.04 -0.14 0.08 0.01 0.01 0.02 25 1 0.02 0.04 -0.02 0.15 0.27 -0.05 0.02 0.14 -0.13 26 1 0.00 -0.07 0.01 0.05 -0.40 0.03 -0.13 -0.17 -0.03 27 6 0.01 -0.01 -0.01 0.06 -0.05 -0.03 0.02 0.01 -0.03 28 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 29 6 0.00 0.02 -0.02 -0.08 0.00 -0.03 -0.01 -0.01 0.00 30 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 0.01 -0.02 31 6 -0.01 -0.01 0.02 0.00 0.04 0.08 -0.01 0.00 0.03 32 6 0.01 0.02 -0.01 0.01 0.01 0.03 0.01 0.00 0.01 33 1 -0.06 -0.09 0.09 0.02 0.06 0.04 -0.01 -0.02 0.04 34 1 0.05 0.11 -0.06 -0.01 0.14 0.02 0.04 0.14 -0.07 35 1 0.01 0.01 0.00 -0.06 -0.11 0.07 -0.09 -0.14 0.05 36 1 -0.08 -0.10 0.08 -0.03 0.13 -0.08 0.05 0.07 -0.07 37 1 0.06 0.11 -0.08 -0.04 -0.02 0.00 -0.01 0.02 0.00 46 47 48 A A A Frequencies -- 993.6884 996.7959 1016.7930 Red. masses -- 1.2584 1.3317 1.4977 Frc consts -- 0.7321 0.7796 0.9123 IR Inten -- 0.5291 1.7973 2.0447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 -0.04 0.00 -0.01 0.00 0.01 2 6 0.01 0.01 -0.01 0.01 0.05 -0.01 -0.01 -0.02 0.01 3 8 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.01 -0.03 4 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 5 8 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.02 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.09 -0.03 7 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.20 -0.20 -0.30 8 1 0.00 0.00 0.01 0.01 0.01 0.04 0.17 0.02 0.34 9 1 -0.01 -0.01 -0.02 -0.03 -0.03 -0.03 0.00 -0.14 0.12 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.11 0.05 11 1 -0.01 0.01 0.01 -0.02 0.02 0.01 0.08 0.17 -0.12 12 1 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.34 0.33 0.23 13 1 -0.01 0.00 0.00 0.02 -0.01 -0.03 0.38 -0.11 -0.30 14 6 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 15 6 0.01 -0.01 0.01 -0.02 0.05 -0.01 -0.01 -0.01 -0.01 16 6 -0.01 0.03 0.00 0.02 -0.07 0.04 0.00 0.00 -0.01 17 6 0.01 -0.03 0.01 -0.03 0.06 -0.02 0.01 0.00 0.00 18 6 -0.01 0.02 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 20 1 -0.03 0.06 -0.02 0.08 -0.20 0.06 -0.01 0.02 0.01 21 1 0.05 -0.13 0.04 -0.15 0.33 -0.11 0.01 0.00 0.01 22 1 -0.07 0.17 -0.05 0.16 -0.43 0.11 0.01 0.01 0.00 23 1 0.06 -0.17 0.05 -0.20 0.48 -0.11 0.02 -0.01 0.00 24 1 -0.04 0.10 -0.02 0.16 -0.35 0.09 -0.01 0.01 -0.03 25 1 0.02 0.02 -0.02 0.03 0.08 -0.03 -0.04 -0.02 0.00 26 1 -0.01 -0.05 0.01 -0.02 -0.10 0.00 0.00 0.00 0.01 27 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 28 6 -0.01 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.04 -0.06 29 6 0.02 0.05 -0.04 0.00 0.02 -0.02 0.01 0.00 0.01 30 6 -0.04 -0.05 0.04 -0.01 -0.02 0.01 -0.04 0.04 0.02 31 6 0.03 0.06 -0.03 0.01 0.03 0.00 0.00 -0.01 -0.01 32 6 -0.01 -0.03 0.03 0.00 -0.01 0.01 0.06 0.00 0.04 33 1 0.15 0.22 -0.19 0.05 0.08 -0.06 0.05 0.01 0.05 34 1 -0.22 -0.36 0.28 -0.08 -0.09 0.10 -0.01 0.00 -0.01 35 1 0.21 0.37 -0.27 0.06 0.10 -0.09 -0.04 0.04 0.02 36 1 -0.19 -0.32 0.22 -0.07 -0.10 0.06 0.01 0.01 0.02 37 1 0.10 0.17 -0.13 0.03 0.06 -0.04 -0.03 -0.03 -0.07 49 50 51 A A A Frequencies -- 1018.5645 1019.1006 1054.3523 Red. masses -- 4.3134 5.9264 2.8451 Frc consts -- 2.6366 3.6264 1.8635 IR Inten -- 0.8896 1.1049 17.4593 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.07 -0.01 -0.07 2 6 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.05 0.00 0.09 3 8 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.05 -0.01 -0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 5 8 0.00 0.01 0.01 -0.01 0.00 0.00 0.07 -0.02 0.04 6 6 0.01 0.06 -0.02 0.00 0.02 -0.01 0.00 0.00 0.01 7 1 -0.13 -0.14 -0.21 -0.05 -0.05 -0.08 0.03 0.02 0.01 8 1 0.11 0.02 0.23 0.04 0.01 0.08 -0.01 0.00 -0.03 9 1 -0.01 -0.10 0.08 -0.01 -0.04 0.02 0.02 0.03 0.01 10 6 -0.02 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 11 1 0.05 0.10 -0.07 0.02 0.04 -0.03 0.01 0.01 -0.01 12 1 -0.20 0.20 0.14 -0.08 0.08 0.06 -0.02 0.02 0.01 13 1 0.23 -0.07 -0.19 0.09 -0.03 -0.07 0.02 0.00 -0.01 14 6 -0.02 0.00 0.01 0.02 0.00 0.00 0.03 0.02 0.00 15 6 0.10 0.07 0.11 -0.20 -0.15 -0.24 0.02 -0.01 -0.04 16 6 0.01 -0.01 -0.04 -0.01 0.01 0.05 0.01 0.04 0.11 17 6 -0.14 -0.05 0.04 0.29 0.09 -0.09 -0.08 -0.02 0.04 18 6 0.02 0.02 0.03 -0.03 -0.03 -0.04 -0.06 -0.05 -0.11 19 6 0.05 -0.03 -0.16 -0.09 0.06 0.32 0.05 0.02 0.01 20 1 0.01 -0.03 -0.17 -0.04 0.06 0.35 0.23 0.13 0.04 21 1 0.01 0.00 0.04 0.00 0.00 -0.07 0.07 -0.05 -0.24 22 1 -0.15 -0.04 0.04 0.30 0.10 -0.08 -0.08 0.00 0.09 23 1 -0.01 -0.02 -0.03 0.04 0.01 0.05 0.23 0.11 0.17 24 1 0.08 0.09 0.13 -0.18 -0.14 -0.28 0.12 0.05 -0.18 25 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 0.02 -0.03 0.09 26 1 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.05 -0.07 27 6 0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.05 0.02 0.01 28 6 0.05 0.13 0.22 0.04 0.10 0.16 -0.05 0.03 0.00 29 6 -0.04 0.00 -0.03 -0.03 0.00 -0.02 0.13 0.02 0.12 30 6 0.17 -0.15 -0.07 0.12 -0.11 -0.05 0.09 -0.09 -0.05 31 6 0.02 0.02 0.04 0.01 0.02 0.03 -0.07 -0.05 -0.13 32 6 -0.22 0.01 -0.15 -0.17 0.01 -0.11 -0.01 0.04 0.05 33 1 -0.18 0.01 -0.23 -0.13 0.02 -0.17 -0.08 0.22 0.20 34 1 0.04 -0.02 0.05 0.03 -0.02 0.04 -0.36 0.06 -0.16 35 1 0.18 -0.15 -0.07 0.14 -0.11 -0.05 0.07 -0.10 -0.10 36 1 -0.02 -0.03 -0.05 -0.01 -0.02 -0.04 0.04 0.18 0.30 37 1 0.10 0.11 0.24 0.07 0.07 0.18 -0.30 0.16 -0.04 52 53 54 A A A Frequencies -- 1059.3972 1072.5790 1082.2479 Red. masses -- 2.1760 3.5388 3.6009 Frc consts -- 1.4389 2.3987 2.4849 IR Inten -- 15.9639 18.5463 194.1235 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 -0.18 0.04 -0.12 -0.19 -0.09 -0.07 2 6 -0.01 -0.04 0.03 0.16 -0.02 0.18 -0.11 0.04 -0.15 3 8 -0.02 0.00 -0.01 -0.12 -0.03 -0.10 0.15 0.01 0.11 4 6 0.01 -0.01 0.00 0.02 0.07 -0.06 -0.05 0.03 0.00 5 8 -0.02 0.00 -0.01 0.12 -0.04 0.08 0.18 0.00 0.08 6 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 0.02 7 1 -0.01 0.00 0.02 0.04 0.04 0.04 0.04 -0.02 -0.11 8 1 0.01 0.02 0.04 -0.02 0.01 -0.04 -0.04 -0.09 -0.20 9 1 -0.03 -0.02 -0.03 0.02 0.05 0.00 0.15 0.10 0.21 10 6 0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 -0.01 -0.05 11 1 -0.06 0.04 0.03 -0.03 0.05 0.00 0.25 -0.15 -0.16 12 1 -0.01 0.00 -0.02 -0.04 0.04 0.00 -0.02 0.04 0.13 13 1 0.01 -0.02 -0.03 0.03 0.00 -0.02 -0.03 0.10 0.13 14 6 0.01 0.01 0.00 0.04 0.05 0.01 -0.05 -0.03 -0.01 15 6 0.03 -0.01 -0.06 -0.04 -0.01 0.03 0.04 0.01 -0.01 16 6 0.01 0.05 0.13 0.00 -0.02 -0.06 -0.01 0.01 0.04 17 6 -0.11 -0.03 0.04 0.06 0.03 0.01 -0.03 -0.02 -0.03 18 6 -0.04 -0.05 -0.13 -0.04 -0.01 0.03 0.05 0.02 0.01 19 6 0.05 0.03 0.03 0.01 -0.03 -0.06 -0.03 0.01 0.05 20 1 0.29 0.16 0.08 -0.06 0.01 -0.09 -0.07 -0.04 0.05 21 1 0.17 -0.04 -0.35 -0.24 -0.03 0.23 0.19 0.04 -0.13 22 1 -0.12 -0.03 0.05 0.09 0.09 0.17 -0.06 -0.09 -0.21 23 1 0.30 0.16 0.22 -0.09 -0.06 -0.09 -0.02 0.00 0.04 24 1 0.21 0.05 -0.27 -0.26 0.00 0.23 0.21 0.04 -0.19 25 1 -0.05 -0.05 0.03 0.17 0.02 0.14 -0.04 0.00 -0.07 26 1 0.00 0.06 0.01 -0.15 0.00 -0.11 -0.06 0.11 -0.06 27 6 0.01 -0.01 0.00 -0.06 0.02 0.01 -0.05 0.04 -0.02 28 6 0.04 -0.02 0.01 0.03 0.02 0.05 0.00 0.03 0.06 29 6 -0.07 -0.02 -0.08 0.01 -0.03 -0.04 0.05 -0.03 0.00 30 6 -0.06 0.06 0.03 -0.07 0.04 0.00 -0.04 0.01 -0.03 31 6 0.05 0.03 0.08 0.04 0.02 0.06 0.01 0.02 0.04 32 6 0.00 -0.03 -0.04 0.03 -0.03 -0.04 0.04 -0.03 -0.01 33 1 0.05 -0.19 -0.15 0.10 -0.29 -0.21 0.14 -0.22 -0.21 34 1 0.27 -0.06 0.11 0.19 -0.04 0.08 0.00 0.03 0.04 35 1 -0.06 0.07 0.06 -0.15 0.01 -0.11 -0.17 -0.05 -0.21 36 1 0.00 -0.16 -0.23 0.12 -0.25 -0.25 0.13 -0.18 -0.14 37 1 0.22 -0.12 0.05 0.13 -0.04 0.08 -0.04 0.09 0.03 55 56 57 A A A Frequencies -- 1116.4339 1119.0866 1192.0823 Red. masses -- 1.6648 1.7884 1.1031 Frc consts -- 1.2226 1.3196 0.9236 IR Inten -- 7.0803 37.8495 0.7717 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.05 0.07 0.05 0.04 0.00 0.00 0.00 2 6 -0.03 -0.01 -0.06 0.03 -0.02 0.07 0.00 0.00 0.00 3 8 0.02 0.01 0.03 -0.04 0.00 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.03 0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 5 8 -0.03 0.01 -0.02 -0.05 -0.01 -0.03 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 7 1 -0.04 -0.03 -0.03 -0.01 0.01 0.02 -0.01 -0.01 -0.02 8 1 0.03 0.00 0.05 0.01 0.02 0.05 0.01 0.00 0.01 9 1 -0.01 -0.04 0.01 -0.02 -0.02 -0.03 0.00 -0.01 0.01 10 6 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.03 0.01 -0.06 0.04 0.04 0.00 -0.01 0.00 12 1 0.03 -0.03 -0.01 0.00 -0.01 -0.03 0.01 -0.01 0.00 13 1 -0.03 0.01 0.03 0.00 -0.02 -0.03 -0.01 0.01 0.01 14 6 0.01 0.01 0.03 -0.01 -0.01 -0.03 0.00 0.00 0.00 15 6 -0.07 -0.03 -0.01 0.07 0.03 0.01 0.00 0.00 0.00 16 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 17 6 0.01 0.02 0.06 -0.01 -0.02 -0.05 0.00 0.00 0.00 18 6 -0.04 -0.03 -0.03 0.04 0.02 0.03 0.00 0.00 0.00 19 6 0.06 0.01 -0.05 -0.06 -0.01 0.04 0.00 0.00 0.00 20 1 0.33 0.13 0.01 -0.31 -0.13 -0.01 0.00 0.00 0.00 21 1 -0.16 -0.04 0.08 0.15 0.04 -0.08 0.00 0.00 0.00 22 1 0.07 0.13 0.36 -0.07 -0.12 -0.35 0.00 0.00 -0.01 23 1 0.20 0.08 -0.01 -0.18 -0.08 0.01 0.00 0.00 0.00 24 1 -0.27 -0.08 0.21 0.25 0.07 -0.18 0.00 0.00 0.00 25 1 -0.07 -0.03 -0.06 0.05 0.04 0.04 0.00 -0.01 0.01 26 1 0.07 0.03 0.05 0.07 -0.08 0.04 -0.02 -0.01 0.00 27 6 -0.01 0.00 -0.03 -0.02 -0.02 -0.02 -0.01 0.00 0.00 28 6 -0.04 0.05 0.04 -0.04 0.06 0.04 0.00 0.00 -0.01 29 6 0.05 -0.01 0.02 0.05 -0.01 0.02 0.02 -0.03 -0.03 30 6 -0.03 -0.02 -0.05 -0.03 -0.02 -0.05 0.04 0.02 0.05 31 6 -0.01 0.03 0.04 -0.01 0.03 0.04 -0.04 0.02 -0.01 32 6 0.07 -0.04 0.00 0.07 -0.04 0.00 0.00 0.00 -0.01 33 1 0.16 -0.24 -0.18 0.15 -0.26 -0.16 0.06 -0.15 -0.14 34 1 -0.17 0.12 0.01 -0.18 0.13 0.01 -0.46 0.22 -0.07 35 1 -0.20 -0.09 -0.30 -0.22 -0.10 -0.32 0.38 0.17 0.54 36 1 0.10 -0.10 -0.06 0.10 -0.11 -0.07 0.16 -0.31 -0.30 37 1 -0.28 0.18 0.00 -0.30 0.18 0.01 -0.12 0.06 -0.02 58 59 60 A A A Frequencies -- 1192.7772 1197.8789 1210.2353 Red. masses -- 1.1010 1.9849 1.1801 Frc consts -- 0.9229 1.6781 1.0184 IR Inten -- 0.1253 53.1749 2.4002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 8 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.21 -0.07 -0.01 -0.04 0.02 5 8 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 -0.11 0.04 0.00 0.02 -0.01 7 1 0.00 0.00 0.00 0.19 0.18 0.29 -0.04 -0.04 -0.06 8 1 0.00 0.00 0.00 -0.21 0.04 -0.26 0.04 -0.01 0.06 9 1 0.00 0.00 0.00 -0.02 0.17 -0.20 0.00 -0.04 0.03 10 6 0.00 0.00 0.00 0.00 -0.09 0.04 0.00 0.02 -0.01 11 1 0.00 0.00 0.00 0.04 0.19 -0.08 -0.01 -0.04 0.02 12 1 0.00 0.00 0.00 -0.20 0.16 0.05 0.04 -0.04 -0.02 13 1 0.00 0.00 0.00 0.28 -0.09 -0.21 -0.06 0.01 0.04 14 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 20 1 -0.15 -0.07 -0.04 0.12 0.05 0.03 0.01 0.01 0.00 21 1 0.34 0.04 -0.34 -0.03 0.00 0.04 -0.01 0.00 0.01 22 1 0.12 0.22 0.63 0.00 0.01 0.02 0.00 0.00 0.00 23 1 -0.43 -0.20 -0.10 -0.02 -0.02 -0.02 -0.01 0.00 0.00 24 1 0.12 0.02 -0.13 0.03 0.01 -0.04 0.00 0.00 -0.01 25 1 0.00 0.00 0.00 0.01 0.16 -0.13 0.02 0.01 -0.01 26 1 0.00 0.01 0.00 0.23 0.31 0.04 -0.12 -0.06 -0.01 27 6 0.00 0.00 0.00 0.06 -0.05 -0.02 0.02 -0.03 -0.01 28 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.05 0.02 -0.01 29 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 -0.03 -0.04 30 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.02 0.03 0.04 -0.01 0.02 32 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 33 1 0.00 0.00 0.00 -0.04 0.11 0.10 -0.16 0.36 0.33 34 1 0.00 0.00 0.00 -0.01 0.02 0.03 0.36 -0.17 0.07 35 1 0.00 0.00 0.00 0.02 0.00 0.02 0.02 0.00 0.01 36 1 0.00 0.00 0.00 0.02 -0.08 -0.09 0.16 -0.33 -0.32 37 1 0.00 0.00 0.00 -0.25 0.12 -0.05 -0.47 0.23 -0.07 61 62 63 A A A Frequencies -- 1211.0161 1227.4495 1240.3853 Red. masses -- 1.1430 2.5717 2.6886 Frc consts -- 0.9877 2.2828 2.4372 IR Inten -- 3.0409 1.4120 24.2774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.11 0.11 0.00 0.00 0.01 0.01 2 6 0.01 0.01 -0.01 0.02 -0.05 0.01 -0.10 -0.03 0.00 3 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.06 4 6 0.01 -0.01 0.01 0.04 -0.08 -0.04 0.14 -0.06 -0.19 5 8 0.00 0.00 0.00 0.02 0.00 0.03 -0.02 0.02 0.01 6 6 0.00 0.01 0.00 -0.03 0.03 0.01 -0.07 0.02 0.06 7 1 -0.01 -0.01 -0.02 0.01 -0.03 -0.11 0.17 0.04 -0.10 8 1 0.01 -0.01 0.01 0.07 -0.06 0.02 0.05 -0.15 -0.11 9 1 0.00 -0.01 0.01 0.08 0.01 0.15 0.23 0.16 0.31 10 6 0.00 0.01 -0.01 -0.01 0.03 0.01 -0.03 0.01 0.04 11 1 0.01 -0.02 0.00 -0.06 0.00 0.05 -0.13 0.12 0.06 12 1 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.13 0.13 0.09 13 1 -0.02 0.01 0.02 -0.09 0.02 0.06 -0.03 0.02 0.06 14 6 -0.02 -0.01 0.01 -0.08 -0.01 -0.01 0.21 0.06 -0.03 15 6 0.03 0.00 -0.04 -0.01 -0.01 0.01 0.04 0.01 -0.03 16 6 -0.04 -0.02 -0.02 0.02 0.00 -0.02 -0.05 -0.01 0.05 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.03 0.00 0.04 0.01 0.01 0.01 -0.05 -0.03 -0.03 19 6 0.05 0.02 0.01 0.00 0.00 0.02 0.03 0.01 -0.02 20 1 0.45 0.22 0.11 0.15 0.09 0.05 -0.23 -0.12 -0.09 21 1 -0.33 -0.03 0.34 0.06 0.02 -0.03 -0.24 -0.05 0.15 22 1 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.02 23 1 -0.40 -0.19 -0.11 0.03 0.01 -0.02 -0.23 -0.08 0.01 24 1 0.36 0.05 -0.38 0.02 0.01 -0.03 -0.05 -0.01 0.08 25 1 0.04 -0.03 0.03 0.23 0.27 -0.16 -0.50 -0.16 -0.05 26 1 -0.01 -0.01 0.00 -0.46 0.11 -0.01 -0.02 0.06 0.01 27 6 -0.01 0.01 0.00 0.20 -0.16 -0.05 0.02 -0.01 0.00 28 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.08 0.03 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.04 0.07 0.06 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.03 -0.05 -0.04 0.00 0.00 0.00 33 1 0.01 -0.02 -0.02 0.00 0.02 0.04 0.00 0.02 0.00 34 1 0.01 -0.01 0.00 -0.32 0.20 0.02 0.02 -0.01 0.01 35 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 36 1 0.00 0.00 0.00 -0.22 0.30 0.24 -0.01 0.01 0.01 37 1 0.03 -0.01 0.01 -0.18 0.05 -0.05 -0.06 0.03 -0.01 64 65 66 A A A Frequencies -- 1246.0154 1284.7242 1295.3231 Red. masses -- 3.1193 1.8699 1.8211 Frc consts -- 2.8533 1.8184 1.8003 IR Inten -- 151.0592 66.9398 59.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.01 -0.03 -0.06 0.01 0.02 0.09 -0.03 2 6 0.10 0.05 -0.03 0.05 0.05 0.02 -0.03 -0.08 0.00 3 8 -0.05 -0.02 0.01 -0.04 -0.02 -0.03 -0.01 0.01 0.01 4 6 0.23 -0.05 -0.13 0.13 0.03 0.15 0.13 0.09 0.14 5 8 -0.06 0.01 -0.01 -0.03 0.01 -0.03 -0.01 -0.03 0.00 6 6 -0.10 0.02 0.05 -0.03 0.00 -0.03 -0.03 -0.02 -0.02 7 1 0.18 0.01 -0.17 -0.04 -0.09 -0.17 -0.01 -0.08 -0.13 8 1 0.05 -0.19 -0.19 -0.01 -0.07 -0.14 -0.06 -0.05 -0.20 9 1 0.23 0.17 0.31 -0.06 -0.03 -0.05 -0.08 0.00 -0.12 10 6 -0.06 0.00 0.02 -0.04 -0.01 -0.06 -0.05 -0.03 -0.05 11 1 -0.04 0.08 0.00 0.17 -0.13 -0.12 0.19 -0.09 -0.14 12 1 -0.13 0.14 0.15 0.04 0.00 0.19 0.01 0.01 0.18 13 1 -0.03 0.08 0.12 0.04 0.14 0.13 0.09 0.12 0.09 14 6 -0.19 -0.07 0.02 0.01 0.01 0.07 0.02 0.02 -0.03 15 6 -0.05 -0.01 0.04 0.01 0.00 -0.02 0.00 0.00 0.00 16 6 0.05 0.01 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.01 17 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 6 0.05 0.03 0.03 0.01 0.00 -0.02 -0.01 0.00 0.00 19 6 -0.02 0.00 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.00 20 1 0.22 0.11 0.09 -0.14 -0.09 -0.05 0.01 0.02 0.00 21 1 0.24 0.05 -0.15 -0.04 -0.01 0.04 -0.02 0.00 0.01 22 1 0.00 0.01 0.04 -0.01 -0.01 -0.04 0.00 0.01 0.01 23 1 0.23 0.09 -0.01 0.09 0.04 0.01 -0.05 -0.02 0.00 24 1 0.03 -0.01 -0.04 0.08 0.00 -0.09 -0.03 0.01 0.03 25 1 0.30 0.16 -0.05 -0.20 -0.31 0.20 -0.23 0.34 -0.40 26 1 0.06 -0.07 -0.02 -0.04 0.66 0.02 -0.14 -0.57 -0.05 27 6 -0.08 0.07 0.03 0.07 0.01 0.01 -0.04 -0.02 -0.01 28 6 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 29 6 0.03 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 30 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 31 6 0.02 -0.03 -0.03 -0.02 0.01 0.00 0.01 0.00 0.00 32 6 -0.02 0.02 0.02 0.00 -0.02 -0.02 0.00 0.01 0.01 33 1 0.01 -0.02 -0.03 0.01 -0.01 -0.02 -0.02 0.01 0.04 34 1 0.15 -0.09 -0.01 0.03 -0.01 0.01 -0.05 0.02 -0.01 35 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.01 36 1 0.09 -0.11 -0.09 -0.04 0.06 0.04 0.02 -0.03 -0.02 37 1 0.06 -0.02 0.02 -0.14 0.08 -0.05 0.09 -0.06 0.03 67 68 69 A A A Frequencies -- 1321.1521 1342.7419 1357.0594 Red. masses -- 1.6048 2.3698 1.4928 Frc consts -- 1.6503 2.5173 1.6197 IR Inten -- 4.3577 3.7265 17.1024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.02 -0.01 0.04 0.02 0.00 -0.08 -0.04 2 6 -0.01 -0.03 0.05 0.10 0.01 -0.06 0.02 -0.06 0.06 3 8 0.00 0.01 -0.01 -0.01 0.00 0.03 0.00 0.02 0.01 4 6 0.03 -0.06 0.02 -0.04 0.00 -0.04 -0.03 -0.04 0.00 5 8 0.00 0.02 -0.04 0.01 -0.01 0.01 0.00 0.02 -0.01 6 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 -0.02 -0.03 -0.06 0.02 0.04 0.06 -0.03 0.00 0.02 8 1 0.05 -0.03 0.03 0.00 0.02 0.06 0.02 0.01 0.06 9 1 0.00 -0.04 0.05 0.04 0.02 0.03 0.01 -0.03 0.03 10 6 -0.01 0.02 -0.01 0.02 0.00 0.01 0.01 0.02 0.00 11 1 -0.01 -0.04 0.02 -0.05 0.03 0.03 -0.02 -0.04 0.04 12 1 0.03 -0.02 0.02 -0.01 0.01 -0.04 0.02 -0.02 -0.02 13 1 -0.05 0.02 0.04 -0.03 -0.03 -0.02 -0.05 -0.03 -0.02 14 6 0.01 0.01 -0.03 -0.02 0.05 0.22 0.00 0.02 0.03 15 6 0.01 0.00 0.00 0.01 -0.01 -0.04 0.02 0.00 -0.02 16 6 0.00 0.00 0.01 -0.08 -0.05 -0.06 -0.03 -0.01 -0.01 17 6 0.00 0.00 0.00 0.01 0.02 0.06 0.00 0.01 0.03 18 6 -0.01 0.00 0.01 0.09 0.01 -0.08 0.02 0.00 -0.02 19 6 0.01 0.00 0.01 -0.06 -0.04 -0.04 -0.03 -0.02 -0.01 20 1 0.02 0.02 0.01 -0.26 -0.13 -0.09 0.02 0.02 0.00 21 1 0.01 0.00 -0.02 -0.20 -0.02 0.20 -0.02 0.00 0.02 22 1 0.00 0.00 -0.01 0.01 0.02 0.05 -0.01 -0.01 -0.04 23 1 -0.06 -0.02 -0.01 0.40 0.17 0.05 0.02 0.01 0.00 24 1 -0.04 0.00 0.05 0.31 0.03 -0.36 0.00 0.00 0.00 25 1 0.08 0.24 -0.12 -0.27 0.02 -0.21 -0.16 0.58 -0.50 26 1 0.71 0.31 0.05 -0.07 -0.20 0.01 0.24 0.21 -0.03 27 6 -0.06 -0.05 -0.12 -0.04 -0.03 -0.07 0.03 0.05 0.09 28 6 0.05 -0.01 0.03 0.02 0.00 0.01 -0.02 0.01 -0.01 29 6 -0.02 0.04 0.04 -0.01 0.03 0.03 0.02 -0.04 -0.03 30 6 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 31 6 0.05 -0.01 0.03 0.04 -0.01 0.02 -0.05 0.01 -0.03 32 6 0.01 0.02 0.03 0.01 0.00 0.01 -0.01 0.01 0.00 33 1 -0.08 0.21 0.21 -0.05 0.12 0.12 0.08 -0.20 -0.18 34 1 -0.20 0.11 -0.01 -0.15 0.08 -0.01 0.24 -0.13 0.01 35 1 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.05 0.02 0.07 36 1 0.06 -0.11 -0.11 0.04 -0.08 -0.07 -0.05 0.11 0.11 37 1 0.21 -0.08 0.05 0.14 -0.06 0.03 -0.17 0.08 -0.04 70 71 72 A A A Frequencies -- 1365.0042 1366.4792 1401.1275 Red. masses -- 2.4403 2.0704 1.3810 Frc consts -- 2.6790 2.2778 1.5974 IR Inten -- 0.1231 1.8298 6.3106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.01 0.01 -0.06 0.05 0.01 2 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.07 -0.01 -0.03 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.04 0.00 0.01 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.03 -0.06 8 1 0.01 0.00 0.01 0.00 -0.01 -0.03 0.02 -0.04 -0.07 9 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.03 -0.01 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 11 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.08 -0.01 -0.04 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.03 13 1 -0.02 -0.01 0.00 0.01 0.01 0.00 0.06 0.02 -0.04 14 6 0.00 0.00 -0.01 0.01 0.01 0.02 0.02 0.03 0.03 15 6 -0.04 -0.01 0.03 0.12 0.02 -0.10 0.01 0.00 0.00 16 6 0.02 0.01 0.00 -0.07 -0.03 -0.01 -0.05 -0.02 -0.01 17 6 -0.01 -0.02 -0.04 0.03 0.05 0.14 0.00 0.00 0.01 18 6 -0.02 0.00 0.02 0.06 0.01 -0.05 0.03 0.00 -0.04 19 6 0.04 0.02 0.01 -0.14 -0.06 -0.02 0.00 0.00 0.01 20 1 -0.14 -0.06 -0.04 0.47 0.22 0.13 -0.12 -0.05 -0.02 21 1 -0.04 -0.01 0.04 0.14 0.02 -0.13 -0.13 -0.01 0.12 22 1 0.02 0.04 0.10 -0.07 -0.12 -0.33 0.02 0.04 0.10 23 1 0.06 0.03 0.01 -0.20 -0.09 -0.03 0.14 0.07 0.04 24 1 0.11 0.02 -0.12 -0.35 -0.05 0.40 0.06 0.02 -0.05 25 1 -0.04 0.09 -0.08 0.09 -0.08 0.10 0.53 -0.06 0.24 26 1 0.10 0.02 0.00 -0.03 -0.05 0.00 0.52 -0.36 0.02 27 6 0.02 0.03 0.05 0.00 0.00 0.00 0.03 -0.01 0.04 28 6 -0.16 0.09 -0.01 -0.04 0.02 0.00 0.00 0.01 0.01 29 6 0.05 -0.07 -0.06 0.01 -0.01 -0.01 0.01 -0.04 -0.04 30 6 0.10 0.04 0.14 0.02 0.01 0.04 0.01 0.00 0.01 31 6 -0.09 0.05 -0.01 -0.02 0.01 0.00 -0.05 0.03 -0.01 32 6 0.07 -0.13 -0.11 0.02 -0.03 -0.03 0.01 -0.01 -0.01 33 1 -0.15 0.36 0.33 -0.05 0.12 0.11 0.03 -0.08 -0.05 34 1 -0.15 0.08 -0.02 -0.08 0.04 -0.01 0.16 -0.07 0.02 35 1 -0.21 -0.09 -0.30 -0.06 -0.03 -0.09 0.06 0.03 0.09 36 1 0.07 -0.12 -0.10 0.03 -0.05 -0.04 -0.07 0.13 0.12 37 1 0.50 -0.23 0.09 0.15 -0.07 0.03 -0.11 0.06 0.00 73 74 75 A A A Frequencies -- 1422.4501 1431.6983 1440.0095 Red. masses -- 1.4036 1.4397 1.2833 Frc consts -- 1.6732 1.7387 1.5678 IR Inten -- 25.5783 11.4444 21.0596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.01 0.05 -0.04 -0.01 0.01 0.00 0.00 2 6 0.07 0.03 -0.02 -0.10 -0.03 0.02 -0.01 -0.01 0.00 3 8 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 0.03 0.01 0.03 0.04 0.03 0.01 0.03 5 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.02 -0.02 -0.07 -0.02 -0.02 -0.05 -0.06 -0.04 -0.11 7 1 0.05 0.16 0.18 0.04 0.12 0.13 0.18 0.34 0.30 8 1 0.02 0.03 0.26 0.00 0.03 0.18 0.08 0.00 0.49 9 1 0.18 0.03 0.15 0.12 0.03 0.09 0.33 0.09 0.27 10 6 0.06 -0.04 -0.06 0.06 -0.05 -0.06 -0.06 0.03 0.03 11 1 -0.30 0.09 0.09 -0.28 0.13 0.06 0.25 -0.09 -0.09 12 1 -0.12 0.27 0.20 -0.17 0.29 0.16 0.17 -0.28 -0.08 13 1 -0.19 0.05 0.29 -0.21 0.06 0.32 0.25 0.02 -0.22 14 6 -0.02 -0.02 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 16 6 0.03 0.01 0.00 -0.05 -0.02 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 -0.02 0.00 0.03 0.03 0.00 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 20 1 0.08 0.03 0.01 -0.09 -0.03 0.00 -0.01 0.00 0.00 21 1 0.10 0.01 -0.09 -0.13 -0.01 0.12 0.00 0.00 0.00 22 1 -0.01 -0.03 -0.08 0.02 0.04 0.11 0.00 0.00 0.00 23 1 -0.07 -0.03 -0.03 0.10 0.05 0.04 0.00 0.00 0.00 24 1 -0.02 -0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.01 25 1 -0.34 -0.22 0.01 0.48 0.22 0.05 0.03 0.02 0.00 26 1 0.34 -0.26 0.02 -0.26 0.19 -0.02 -0.05 0.02 0.00 27 6 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 28 6 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 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 -0.03 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 32 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 33 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 34 1 0.09 -0.04 0.02 -0.06 0.02 -0.02 -0.02 0.01 0.00 35 1 0.05 0.02 0.07 -0.04 -0.02 -0.06 -0.01 -0.01 -0.02 36 1 -0.05 0.09 0.09 0.04 -0.07 -0.07 0.01 -0.02 -0.02 37 1 -0.06 0.04 0.00 0.05 -0.03 0.00 0.01 -0.01 0.00 76 77 78 A A A Frequencies -- 1501.1476 1503.3444 1507.1516 Red. masses -- 2.1441 1.7793 1.1161 Frc consts -- 2.8467 2.3692 1.4937 IR Inten -- 11.9483 6.2622 0.8691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.02 -0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.00 -0.01 -0.04 -0.02 -0.02 -0.02 -0.01 -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 0.01 0.01 0.01 0.00 0.00 5 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.04 0.02 7 1 0.02 0.00 -0.02 0.11 0.11 0.06 0.12 -0.14 -0.27 8 1 0.02 -0.02 0.00 0.18 -0.20 -0.05 -0.18 0.23 0.23 9 1 -0.02 -0.01 -0.01 -0.11 -0.18 0.02 0.12 0.45 -0.20 10 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.01 0.03 -0.01 11 1 0.00 -0.05 0.02 0.13 0.20 -0.14 -0.06 -0.41 0.19 12 1 -0.02 0.03 0.01 -0.12 0.03 -0.26 0.01 0.13 0.25 13 1 -0.05 -0.03 -0.02 -0.09 0.02 0.15 -0.12 -0.20 -0.27 14 6 0.00 0.01 0.03 0.03 0.05 0.12 0.01 0.02 0.03 15 6 -0.02 -0.01 0.00 -0.07 -0.03 -0.02 -0.02 -0.01 0.00 16 6 0.02 0.01 -0.01 0.09 0.02 -0.04 0.02 0.01 -0.01 17 6 0.01 0.01 0.02 0.02 0.04 0.10 0.01 0.01 0.03 18 6 -0.02 -0.01 0.01 -0.10 -0.03 0.02 -0.03 -0.01 0.00 19 6 0.01 0.00 -0.02 0.06 0.01 -0.06 0.02 0.00 -0.02 20 1 -0.02 -0.01 -0.03 -0.13 -0.08 -0.12 -0.04 -0.03 -0.03 21 1 0.05 0.00 -0.07 0.16 -0.01 -0.26 0.05 0.00 -0.08 22 1 -0.02 -0.04 -0.11 -0.09 -0.16 -0.45 -0.03 -0.05 -0.14 23 1 -0.05 -0.03 -0.03 -0.22 -0.12 -0.13 -0.06 -0.04 -0.04 24 1 0.02 0.00 -0.05 0.07 -0.02 -0.18 0.02 0.00 -0.05 25 1 0.03 -0.01 0.01 0.26 0.11 0.00 0.12 0.03 0.02 26 1 0.27 -0.19 -0.01 -0.07 0.03 0.00 -0.02 0.01 0.00 27 6 0.09 0.02 0.12 -0.01 0.00 -0.02 -0.01 0.00 -0.01 28 6 0.02 -0.06 -0.07 -0.01 0.01 0.01 0.00 0.00 0.00 29 6 -0.10 0.08 0.04 0.02 -0.01 0.00 0.01 -0.01 0.00 30 6 0.08 0.03 0.10 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 31 6 0.08 -0.08 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 32 6 -0.09 0.05 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 33 1 -0.01 -0.16 -0.20 0.01 0.01 0.02 0.00 0.01 0.01 34 1 -0.31 0.09 -0.12 0.05 -0.02 0.02 0.02 0.00 0.01 35 1 -0.33 -0.15 -0.48 0.05 0.02 0.07 0.02 0.01 0.03 36 1 0.06 -0.26 -0.31 0.00 0.03 0.04 0.00 0.02 0.02 37 1 -0.16 0.02 -0.11 0.04 -0.01 0.02 0.01 0.00 0.01 79 80 81 A A A Frequencies -- 1508.4862 1525.8468 1530.1786 Red. masses -- 1.0870 1.0684 1.0579 Frc consts -- 1.4573 1.4655 1.4595 IR Inten -- 0.2875 2.6395 4.2693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 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 -0.01 0.02 0.02 -0.04 0.01 -0.02 -0.02 -0.03 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.01 0.01 -0.02 0.02 0.02 -0.01 -0.02 0.02 7 1 0.46 0.18 -0.12 0.29 0.12 -0.06 0.28 -0.10 -0.34 8 1 0.34 -0.36 0.12 0.26 -0.27 0.01 -0.03 0.09 0.28 9 1 -0.23 -0.05 -0.19 -0.21 -0.10 -0.14 0.00 0.41 -0.28 10 6 0.03 0.01 0.02 -0.01 0.00 -0.04 -0.01 -0.03 0.01 11 1 0.19 -0.18 -0.01 -0.37 -0.03 0.18 0.03 0.43 -0.19 12 1 -0.21 0.20 -0.17 0.30 -0.17 0.45 0.02 -0.15 -0.25 13 1 -0.32 -0.24 -0.12 0.38 0.19 -0.02 0.12 0.22 0.30 14 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 15 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 18 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.02 0.03 -0.01 0.00 -0.01 0.01 0.01 0.01 21 1 -0.04 0.00 0.06 0.01 0.00 -0.02 0.00 0.00 0.01 22 1 0.02 0.04 0.10 0.00 -0.01 -0.03 0.01 0.01 0.02 23 1 0.04 0.02 0.03 -0.01 0.00 -0.01 0.01 0.01 0.01 24 1 -0.02 0.00 0.04 0.01 0.00 -0.02 0.00 0.00 0.01 25 1 -0.08 -0.03 0.00 0.04 0.02 0.00 -0.05 0.00 -0.02 26 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 36 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 82 83 84 A A A Frequencies -- 1546.1310 1547.7085 1646.3545 Red. masses -- 2.2196 2.2655 5.5493 Frc consts -- 3.1262 3.1974 8.8621 IR Inten -- 7.5413 7.5094 0.5783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 -0.03 2 6 0.01 0.01 0.00 0.04 0.01 -0.02 0.01 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 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.02 -0.03 0.00 0.01 0.00 0.00 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 12 1 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 14 6 0.00 0.00 0.00 -0.13 -0.04 0.05 -0.01 -0.01 -0.04 15 6 0.00 0.00 0.00 0.04 -0.02 -0.11 -0.01 0.00 0.03 16 6 0.00 0.00 0.00 0.13 0.07 0.07 -0.01 -0.01 -0.02 17 6 0.00 0.00 0.00 -0.10 -0.03 0.03 0.01 0.02 0.05 18 6 0.00 0.00 0.00 0.08 0.00 -0.13 0.01 -0.01 -0.03 19 6 0.00 0.00 0.00 0.08 0.05 0.07 0.01 0.01 0.02 20 1 0.01 0.00 0.00 -0.42 -0.18 -0.04 -0.04 -0.01 0.01 21 1 0.00 0.00 0.01 -0.36 -0.06 0.30 -0.04 -0.01 0.01 22 1 0.00 0.00 0.01 -0.12 -0.04 0.02 -0.02 -0.02 -0.06 23 1 0.00 0.00 0.00 -0.46 -0.20 -0.07 0.02 0.00 -0.02 24 1 0.00 0.00 0.01 -0.34 -0.07 0.26 0.04 0.01 -0.02 25 1 -0.03 -0.03 0.02 0.02 0.01 -0.02 -0.03 -0.02 0.00 26 1 -0.03 0.05 0.01 0.01 -0.03 0.00 0.18 -0.13 -0.02 27 6 0.09 -0.09 -0.05 0.00 0.00 0.00 0.16 0.08 0.25 28 6 -0.11 0.03 -0.05 0.00 0.00 0.00 -0.17 0.02 -0.12 29 6 -0.01 0.09 0.12 0.00 0.00 0.00 0.07 0.09 0.18 30 6 0.07 -0.07 -0.04 0.00 0.00 0.00 -0.20 -0.08 -0.28 31 6 -0.14 0.05 -0.04 0.00 0.00 0.00 0.17 0.00 0.14 32 6 0.01 0.06 0.10 0.00 0.00 0.00 -0.04 -0.11 -0.18 33 1 0.19 -0.29 -0.22 0.00 0.00 0.00 -0.19 0.20 0.10 34 1 0.43 -0.23 0.03 0.00 0.00 0.00 -0.16 0.17 0.11 35 1 0.11 -0.07 0.00 0.00 0.00 0.00 0.26 0.12 0.38 36 1 0.20 -0.32 -0.27 0.00 0.00 0.00 0.19 -0.13 -0.03 37 1 0.42 -0.24 0.02 0.00 0.00 0.00 0.23 -0.18 -0.06 85 86 87 A A A Frequencies -- 1647.2090 1665.6019 1667.1304 Red. masses -- 5.5337 5.5788 5.5613 Frc consts -- 8.8464 9.1188 9.1068 IR Inten -- 0.8088 2.5651 1.3905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 2 6 0.02 0.01 0.03 -0.01 -0.01 0.01 -0.03 -0.01 0.01 3 8 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 -0.10 -0.28 0.05 0.02 -0.01 0.20 0.07 -0.05 15 6 -0.06 0.03 0.20 -0.06 -0.01 0.04 -0.24 -0.06 0.15 16 6 -0.09 -0.08 -0.17 0.07 0.03 0.00 0.25 0.10 -0.01 17 6 0.06 0.12 0.33 -0.03 -0.01 0.00 -0.12 -0.04 0.03 18 6 0.04 -0.05 -0.21 0.06 0.01 -0.03 0.23 0.05 -0.13 19 6 0.12 0.09 0.15 -0.07 -0.03 0.00 -0.28 -0.11 0.00 20 1 -0.27 -0.09 0.06 0.09 0.05 0.04 0.34 0.18 0.15 21 1 -0.24 -0.08 0.04 -0.04 0.00 0.07 -0.16 0.01 0.27 22 1 -0.10 -0.16 -0.44 -0.03 -0.01 0.02 -0.13 -0.04 0.05 23 1 0.20 0.05 -0.12 -0.07 -0.04 -0.03 -0.26 -0.14 -0.14 24 1 0.25 0.08 -0.11 0.05 0.00 -0.08 0.21 0.00 -0.33 25 1 -0.22 -0.09 0.01 0.02 0.03 -0.01 0.01 -0.01 0.03 26 1 -0.02 0.04 0.00 0.00 -0.03 -0.01 -0.01 0.04 0.00 27 6 -0.02 -0.01 -0.04 -0.14 0.14 0.07 0.03 -0.04 -0.02 28 6 0.03 -0.01 0.02 0.25 -0.17 -0.02 -0.06 0.04 0.01 29 6 -0.01 -0.01 -0.02 -0.15 0.19 0.14 0.04 -0.05 -0.04 30 6 0.03 0.01 0.04 0.10 -0.09 -0.04 -0.02 0.02 0.01 31 6 -0.03 0.00 -0.02 -0.22 0.15 0.02 0.06 -0.04 -0.01 32 6 0.01 0.01 0.02 0.15 -0.20 -0.15 -0.04 0.05 0.04 33 1 0.03 -0.03 -0.01 -0.06 0.25 0.28 0.02 -0.07 -0.07 34 1 0.03 -0.03 -0.01 0.29 -0.09 0.10 -0.07 0.02 -0.03 35 1 -0.04 -0.02 -0.06 0.10 -0.10 -0.05 -0.03 0.02 0.01 36 1 -0.03 0.02 0.00 0.04 -0.21 -0.26 -0.01 0.05 0.07 37 1 -0.04 0.03 0.01 -0.37 0.13 -0.12 0.09 -0.03 0.03 88 89 90 A A A Frequencies -- 2997.2686 3029.0072 3063.4379 Red. masses -- 1.0837 1.0854 1.0349 Frc consts -- 5.7361 5.8675 5.7224 IR Inten -- 29.0700 50.4090 16.2695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.00 2 6 0.03 -0.05 -0.06 0.01 -0.02 -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 0.00 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 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.17 0.10 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.13 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.07 0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 11 1 -0.02 -0.02 -0.04 -0.02 -0.01 -0.04 0.24 0.16 0.43 12 1 0.01 0.01 0.00 0.02 0.02 0.00 -0.39 -0.34 0.13 13 1 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.22 0.45 -0.28 14 6 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 0.00 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 1 0.01 0.00 -0.02 0.01 0.00 -0.01 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 -0.28 0.55 0.72 -0.09 0.18 0.23 -0.02 0.03 0.04 26 1 0.01 0.00 -0.31 -0.03 -0.02 0.94 0.00 0.00 0.04 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 -0.01 -0.02 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3071.9442 3136.9383 3137.9475 Red. masses -- 1.0351 1.1035 1.1027 Frc consts -- 5.7551 6.3978 6.3975 IR Inten -- 8.9987 7.6782 22.7841 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 0.01 0.04 0.00 0.04 -0.01 0.01 0.02 -0.01 7 1 -0.23 0.45 -0.28 0.13 -0.24 0.15 0.06 -0.11 0.07 8 1 -0.39 -0.36 0.12 -0.20 -0.18 0.06 -0.11 -0.10 0.03 9 1 0.36 -0.22 -0.29 0.06 -0.03 -0.05 -0.02 0.02 0.02 10 6 0.01 -0.01 -0.01 0.01 -0.06 0.06 -0.07 -0.05 -0.04 11 1 0.09 0.06 0.17 -0.17 -0.13 -0.31 0.32 0.22 0.61 12 1 -0.13 -0.12 0.04 0.30 0.24 -0.09 0.47 0.41 -0.17 13 1 -0.08 0.15 -0.10 -0.28 0.56 -0.34 0.02 -0.08 0.03 14 6 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 26 1 0.00 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 -- 3147.0445 3153.5293 3169.7632 Red. masses -- 1.1030 1.1037 1.0872 Frc consts -- 6.4361 6.4668 6.4362 IR Inten -- 30.1987 26.7841 8.6012 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 -0.08 0.02 -0.08 0.01 0.04 0.00 0.00 0.00 7 1 -0.28 0.52 -0.34 0.05 -0.13 0.09 0.00 0.00 0.00 8 1 0.37 0.33 -0.10 0.39 0.38 -0.11 0.00 0.00 0.00 9 1 -0.17 0.09 0.15 0.56 -0.35 -0.46 0.00 0.00 0.00 10 6 -0.01 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.02 0.02 0.01 0.03 0.00 0.00 0.00 12 1 0.24 0.20 -0.08 0.06 0.05 -0.02 0.00 0.00 0.00 13 1 -0.13 0.26 -0.16 -0.01 0.02 -0.01 0.00 0.00 0.00 14 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.02 0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.07 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.15 0.85 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.16 -0.25 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.04 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.08 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 26 1 0.00 0.00 0.00 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 0.01 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 -0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.04 97 98 99 A A A Frequencies -- 3174.4875 3182.7399 3183.8651 Red. masses -- 1.0859 1.0873 1.0867 Frc consts -- 6.4475 6.4893 6.4905 IR Inten -- 6.8871 1.4476 1.5492 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 6 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 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 20 1 -0.02 0.01 0.05 0.00 0.00 0.01 0.09 -0.05 -0.27 21 1 -0.02 -0.01 -0.02 0.02 0.01 0.02 -0.19 -0.14 -0.20 22 1 0.01 0.00 0.00 -0.04 -0.01 0.01 0.61 0.19 -0.19 23 1 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.18 0.09 0.56 24 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.07 -0.05 -0.08 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 26 1 0.00 0.00 0.02 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 -0.01 -0.04 -0.06 0.00 0.02 0.03 0.00 0.00 0.00 29 6 0.03 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 30 6 -0.02 0.01 0.01 -0.03 0.03 0.02 0.00 0.00 0.00 31 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.05 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 33 1 -0.03 0.00 -0.02 -0.10 0.01 -0.06 -0.01 0.00 0.00 34 1 0.03 0.11 0.17 0.09 0.36 0.56 0.01 0.02 0.04 35 1 0.20 -0.18 -0.08 0.40 -0.36 -0.17 0.03 -0.02 -0.01 36 1 -0.40 0.05 -0.26 -0.08 0.01 -0.05 0.00 0.00 0.00 37 1 0.10 0.42 0.67 -0.06 -0.23 -0.36 0.00 -0.02 -0.03 100 101 102 A A A Frequencies -- 3193.8445 3194.9386 3206.6202 Red. masses -- 1.0921 1.0917 1.0968 Frc consts -- 6.5635 6.5654 6.6448 IR Inten -- 26.0099 32.3728 23.2214 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 6 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 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.02 -0.01 -0.05 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 -0.03 -0.04 -0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 20 1 -0.01 0.00 0.02 -0.07 0.04 0.22 -0.01 0.01 0.04 21 1 0.04 0.03 0.04 0.40 0.29 0.43 0.09 0.07 0.10 22 1 -0.02 -0.01 0.00 -0.18 -0.06 0.05 0.17 0.05 -0.05 23 1 -0.02 0.01 0.06 -0.19 0.10 0.62 0.03 -0.01 -0.09 24 1 -0.01 -0.01 -0.01 -0.09 -0.06 -0.10 0.03 0.02 0.03 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 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 0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.02 29 6 0.05 -0.01 0.03 0.00 0.00 0.00 0.04 0.00 0.03 30 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.04 -0.04 -0.02 31 6 0.01 0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.02 32 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 33 1 0.11 -0.01 0.07 -0.01 0.00 -0.01 -0.12 0.01 -0.07 34 1 -0.08 -0.31 -0.49 0.01 0.03 0.04 0.05 0.16 0.26 35 1 0.25 -0.23 -0.10 -0.02 0.02 0.01 -0.46 0.42 0.20 36 1 -0.52 0.07 -0.33 0.05 -0.01 0.03 -0.48 0.06 -0.32 37 1 -0.04 -0.18 -0.29 0.00 0.02 0.03 -0.02 -0.11 -0.17 103 104 105 A A A Frequencies -- 3207.3124 3228.4148 3229.2827 Red. masses -- 1.0966 1.0925 1.0915 Frc consts -- 6.6463 6.7086 6.7061 IR Inten -- 36.2390 2.0886 8.7406 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 -0.01 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 -0.01 -0.05 -0.03 -0.05 -0.01 -0.01 -0.02 16 6 -0.01 0.01 0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 17 6 -0.05 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.02 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.33 0.24 0.36 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 22 1 0.61 0.19 -0.19 -0.06 -0.02 0.02 -0.02 -0.01 0.01 23 1 0.10 -0.05 -0.34 -0.07 0.03 0.22 -0.02 0.01 0.06 24 1 0.10 0.07 0.11 0.57 0.39 0.61 0.17 0.11 0.18 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 32 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.07 0.01 -0.04 33 1 0.03 0.00 0.02 -0.23 0.03 -0.14 0.79 -0.08 0.48 34 1 -0.01 -0.05 -0.07 -0.01 -0.03 -0.05 0.03 0.11 0.17 35 1 0.13 -0.12 -0.05 0.01 -0.01 -0.01 -0.04 0.04 0.02 36 1 0.13 -0.02 0.09 0.01 0.00 0.01 -0.03 0.00 -0.02 37 1 0.01 0.03 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 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 -- 3826.089399 5008.407356 7184.635128 X 0.999783 -0.020250 0.004847 Y 0.020154 0.999615 0.019092 Z -0.005232 -0.018990 0.999806 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02264 0.01729 0.01206 Rotational constants (GHZ): 0.47169 0.36034 0.25119 Zero-point vibrational energy 815896.6 (Joules/Mol) 195.00396 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.71 63.07 70.69 74.47 120.79 (Kelvin) 152.51 261.82 287.17 299.33 335.85 352.71 388.45 422.81 457.93 503.25 592.79 598.84 603.66 638.15 728.75 733.41 793.30 828.54 909.10 910.92 929.19 950.73 1022.40 1026.54 1061.75 1082.04 1119.80 1173.90 1208.54 1235.03 1240.88 1273.90 1299.99 1329.23 1340.84 1347.65 1389.42 1393.41 1408.63 1419.39 1429.69 1434.17 1462.94 1465.49 1466.26 1516.98 1524.23 1543.20 1557.11 1606.30 1610.11 1715.14 1716.14 1723.48 1741.26 1742.38 1766.02 1784.64 1792.74 1848.43 1863.68 1900.84 1931.90 1952.50 1963.93 1966.06 2015.91 2046.59 2059.89 2071.85 2159.81 2162.97 2168.45 2170.37 2195.35 2201.58 2224.53 2226.80 2368.73 2369.96 2396.43 2398.63 4312.40 4358.06 4407.60 4419.84 4513.35 4514.80 4527.89 4537.22 4560.58 4567.37 4579.25 4580.87 4595.22 4596.80 4613.61 4614.60 4644.96 4646.21 Zero-point correction= 0.310759 (Hartree/Particle) Thermal correction to Energy= 0.327138 Thermal correction to Enthalpy= 0.328082 Thermal correction to Gibbs Free Energy= 0.265246 Sum of electronic and zero-point Energies= -808.782323 Sum of electronic and thermal Energies= -808.765944 Sum of electronic and thermal Enthalpies= -808.765000 Sum of electronic and thermal Free Energies= -808.827836 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.282 65.003 132.250 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.498 Rotational 0.889 2.981 33.287 Vibrational 203.505 59.042 56.465 Vibration 1 0.593 1.986 7.018 Vibration 2 0.595 1.980 5.078 Vibration 3 0.595 1.978 4.852 Vibration 4 0.596 1.977 4.749 Vibration 5 0.601 1.960 3.796 Vibration 6 0.605 1.944 3.341 Vibration 7 0.630 1.864 2.308 Vibration 8 0.638 1.840 2.137 Vibration 9 0.641 1.828 2.061 Vibration 10 0.654 1.790 1.852 Vibration 11 0.660 1.771 1.765 Vibration 12 0.674 1.728 1.596 Vibration 13 0.689 1.685 1.452 Vibration 14 0.705 1.639 1.319 Vibration 15 0.727 1.576 1.167 Vibration 16 0.776 1.444 0.920 Vibration 17 0.779 1.435 0.905 Vibration 18 0.782 1.428 0.893 Vibration 19 0.803 1.375 0.816 Vibration 20 0.862 1.236 0.642 Vibration 21 0.865 1.228 0.634 Vibration 22 0.907 1.137 0.541 Vibration 23 0.932 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.990184-122 -122.004284 -280.925245 Total V=0 0.859882D+21 20.934439 48.203327 Vib (Bot) 0.148047-136 -136.829601 -315.061799 Vib (Bot) 1 0.125697D+02 1.099326 2.531291 Vib (Bot) 2 0.471817D+01 0.673773 1.551421 Vib (Bot) 3 0.420781D+01 0.624057 1.436943 Vib (Bot) 4 0.399320D+01 0.601321 1.384594 Vib (Bot) 5 0.245151D+01 0.389433 0.896704 Vib (Bot) 6 0.193385D+01 0.286422 0.659510 Vib (Bot) 7 0.110296D+01 0.042561 0.098000 Vib (Bot) 8 0.999167D+00 -0.000362 -0.000833 Vib (Bot) 9 0.955436D+00 -0.019798 -0.045587 Vib (Bot) 10 0.842499D+00 -0.074431 -0.171383 Vib (Bot) 11 0.797959D+00 -0.098020 -0.225698 Vib (Bot) 12 0.715814D+00 -0.145200 -0.334336 Vib (Bot) 13 0.649369D+00 -0.187508 -0.431754 Vib (Bot) 14 0.591232D+00 -0.228242 -0.525548 Vib (Bot) 15 0.527559D+00 -0.277729 -0.639494 Vib (Bot) 16 0.428770D+00 -0.367776 -0.846835 Vib (Bot) 17 0.423092D+00 -0.373565 -0.860166 Vib (Bot) 18 0.418643D+00 -0.378156 -0.870736 Vib (Bot) 19 0.388656D+00 -0.410434 -0.945060 Vib (Bot) 20 0.322602D+00 -0.491333 -1.131335 Vib (Bot) 21 0.319623D+00 -0.495363 -1.140614 Vib (Bot) 22 0.284245D+00 -0.546308 -1.257920 Vib (Bot) 23 0.265709D+00 -0.575594 -1.325355 Vib (V=0) 0.128565D+07 6.109122 14.066773 Vib (V=0) 1 0.130797D+02 1.116597 2.571059 Vib (V=0) 2 0.524459D+01 0.719711 1.657196 Vib (V=0) 3 0.473742D+01 0.675542 1.555492 Vib (V=0) 4 0.452438D+01 0.655560 1.509482 Vib (V=0) 5 0.300198D+01 0.477408 1.099271 Vib (V=0) 6 0.249744D+01 0.397495 0.915265 Vib (V=0) 7 0.171100D+01 0.233251 0.537080 Vib (V=0) 8 0.161729D+01 0.208788 0.480752 Vib (V=0) 9 0.157836D+01 0.198206 0.456386 Vib (V=0) 10 0.147970D+01 0.170173 0.391837 Vib (V=0) 11 0.144167D+01 0.158865 0.365801 Vib (V=0) 12 0.137315D+01 0.137718 0.317107 Vib (V=0) 13 0.131956D+01 0.120429 0.277299 Vib (V=0) 14 0.127431D+01 0.105275 0.242404 Vib (V=0) 15 0.122686D+01 0.088793 0.204454 Vib (V=0) 16 0.115867D+01 0.063959 0.147271 Vib (V=0) 17 0.115499D+01 0.062577 0.144088 Vib (V=0) 18 0.115212D+01 0.061498 0.141605 Vib (V=0) 19 0.113329D+01 0.054340 0.125123 Vib (V=0) 20 0.109504D+01 0.039430 0.090791 Vib (V=0) 21 0.109343D+01 0.038791 0.089319 Vib (V=0) 22 0.107515D+01 0.031468 0.072458 Vib (V=0) 23 0.106622D+01 0.027845 0.064116 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.159236D+09 8.202041 18.885897 Rotational 0.420026D+07 6.623276 15.250657 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024149 -0.000011872 -0.000022241 2 6 0.000016794 -0.000001025 0.000029396 3 8 -0.000018928 0.000000122 -0.000012697 4 6 0.000008707 0.000001638 0.000006227 5 8 -0.000023711 0.000003435 0.000006460 6 6 -0.000003251 -0.000004334 -0.000002942 7 1 -0.000002274 -0.000002409 -0.000001255 8 1 -0.000001715 -0.000001792 0.000001115 9 1 0.000000675 -0.000004270 0.000000249 10 6 -0.000003949 -0.000004002 0.000001294 11 1 -0.000001493 0.000000343 -0.000001095 12 1 -0.000003590 -0.000002070 0.000001496 13 1 -0.000002374 0.000000533 -0.000001673 14 6 0.000012480 0.000010237 -0.000001412 15 6 0.000002155 -0.000018693 -0.000010856 16 6 -0.000009952 0.000010483 0.000007710 17 6 0.000014267 0.000012994 0.000002262 18 6 -0.000001082 -0.000010351 -0.000006920 19 6 -0.000013181 0.000006116 0.000006524 20 1 0.000001355 0.000002833 0.000000687 21 1 0.000003161 0.000004365 0.000002191 22 1 0.000002323 0.000001169 -0.000001166 23 1 0.000003405 -0.000000914 -0.000002316 24 1 0.000000696 0.000002048 0.000002358 25 1 -0.000003805 0.000000903 -0.000002682 26 1 -0.000003734 0.000003306 0.000001438 27 6 -0.000016147 0.000004225 0.000000868 28 6 0.000005817 -0.000008853 0.000001509 29 6 0.000002435 0.000009227 -0.000001677 30 6 -0.000006156 -0.000000148 -0.000001975 31 6 0.000007254 -0.000003458 0.000002591 32 6 0.000006359 0.000002393 -0.000003648 33 1 -0.000001700 -0.000001181 -0.000000004 34 1 0.000000009 -0.000002919 -0.000001552 35 1 0.000002596 -0.000001748 -0.000000259 36 1 0.000002400 0.000000028 -0.000000277 37 1 0.000000004 0.000003642 0.000002274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029396 RMS 0.000007587 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018343 RMS 0.000002926 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 --- 0.00071 0.00192 0.00220 0.00297 0.00448 Eigenvalues --- 0.01108 0.01591 0.01665 0.01721 0.01732 Eigenvalues --- 0.01736 0.01749 0.02072 0.02111 0.02347 Eigenvalues --- 0.02374 0.02459 0.02477 0.02668 0.02678 Eigenvalues --- 0.02746 0.02759 0.02823 0.02828 0.04062 Eigenvalues --- 0.04428 0.04511 0.04597 0.04703 0.04781 Eigenvalues --- 0.04892 0.05544 0.06182 0.07595 0.08028 Eigenvalues --- 0.08494 0.09623 0.10766 0.11027 0.11043 Eigenvalues --- 0.11307 0.11560 0.11583 0.11984 0.12039 Eigenvalues --- 0.12504 0.12508 0.12624 0.12959 0.12978 Eigenvalues --- 0.13023 0.14494 0.14849 0.15097 0.15777 Eigenvalues --- 0.16867 0.18843 0.19007 0.19174 0.19300 Eigenvalues --- 0.19470 0.19571 0.19646 0.20072 0.20741 Eigenvalues --- 0.21742 0.24393 0.25607 0.26673 0.28271 Eigenvalues --- 0.29084 0.29268 0.29733 0.29908 0.31334 Eigenvalues --- 0.32034 0.33343 0.33987 0.34177 0.34293 Eigenvalues --- 0.34433 0.34624 0.34979 0.35168 0.35564 Eigenvalues --- 0.35648 0.35931 0.35938 0.35958 0.35968 Eigenvalues --- 0.36180 0.36198 0.36879 0.37118 0.37922 Eigenvalues --- 0.41817 0.41971 0.42202 0.42333 0.47252 Eigenvalues --- 0.47308 0.47438 0.47501 0.51367 0.51457 Angle between quadratic step and forces= 73.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024330 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98921 0.00001 0.00000 0.00009 0.00009 2.98930 R2 2.69630 -0.00002 0.00000 -0.00009 -0.00009 2.69621 R3 2.07619 0.00000 0.00000 0.00000 0.00000 2.07619 R4 2.86560 0.00000 0.00000 0.00002 0.00002 2.86562 R5 2.68857 -0.00002 0.00000 -0.00008 -0.00008 2.68849 R6 2.85041 0.00000 0.00000 -0.00001 -0.00001 2.85040 R7 2.07981 0.00000 0.00000 0.00001 0.00001 2.07982 R8 2.68456 0.00000 0.00000 -0.00001 -0.00001 2.68455 R9 2.71071 0.00000 0.00000 0.00003 0.00003 2.71075 R10 2.87639 0.00000 0.00000 -0.00002 -0.00002 2.87637 R11 2.89785 0.00000 0.00000 0.00000 0.00000 2.89785 R12 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 R13 2.06718 0.00000 0.00000 -0.00001 -0.00001 2.06718 R14 2.06552 0.00000 0.00000 -0.00001 -0.00001 2.06552 R15 2.06791 0.00000 0.00000 -0.00001 -0.00001 2.06790 R16 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R17 2.06870 0.00000 0.00000 -0.00001 -0.00001 2.06869 R18 2.64507 -0.00001 0.00000 -0.00004 -0.00004 2.64503 R19 2.64418 0.00001 0.00000 0.00003 0.00003 2.64421 R20 2.63449 0.00001 0.00000 0.00004 0.00004 2.63453 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04926 R22 2.63961 -0.00001 0.00000 -0.00003 -0.00003 2.63958 R23 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R24 2.63667 0.00001 0.00000 0.00004 0.00004 2.63670 R25 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R26 2.63737 -0.00001 0.00000 -0.00003 -0.00003 2.63734 R27 2.05388 0.00000 0.00000 0.00000 0.00000 2.05387 R28 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R29 2.64685 -0.00001 0.00000 -0.00002 -0.00002 2.64683 R30 2.64237 0.00000 0.00000 0.00002 0.00002 2.64239 R31 2.63448 0.00001 0.00000 0.00002 0.00002 2.63450 R32 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 R33 2.63880 0.00000 0.00000 -0.00001 -0.00001 2.63879 R34 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R35 2.63691 0.00000 0.00000 0.00001 0.00001 2.63693 R36 2.05385 0.00000 0.00000 0.00000 0.00000 2.05384 R37 2.63787 0.00000 0.00000 -0.00001 -0.00001 2.63786 R38 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R39 2.04901 0.00000 0.00000 -0.00001 -0.00001 2.04901 A1 1.80000 0.00000 0.00000 -0.00003 -0.00003 1.79998 A2 1.88471 0.00000 0.00000 -0.00001 -0.00001 1.88470 A3 2.04054 0.00000 0.00000 -0.00002 -0.00002 2.04052 A4 1.90472 0.00000 0.00000 0.00003 0.00003 1.90476 A5 1.93966 0.00000 0.00000 0.00006 0.00006 1.93972 A6 1.88965 0.00000 0.00000 -0.00002 -0.00002 1.88963 A7 1.79220 0.00000 0.00000 -0.00003 -0.00003 1.79217 A8 2.05940 0.00000 0.00000 -0.00002 -0.00002 2.05937 A9 1.86930 0.00000 0.00000 -0.00004 -0.00004 1.86925 A10 1.93283 0.00000 0.00000 0.00004 0.00004 1.93287 A11 1.91545 0.00000 0.00000 0.00005 0.00005 1.91550 A12 1.88999 0.00000 0.00000 0.00001 0.00001 1.89000 A13 1.86970 0.00000 0.00000 0.00003 0.00003 1.86973 A14 1.83980 0.00000 0.00000 -0.00001 -0.00001 1.83979 A15 1.89333 0.00000 0.00000 0.00001 0.00001 1.89334 A16 1.94411 0.00000 0.00000 0.00001 0.00001 1.94411 A17 1.90723 0.00000 0.00000 0.00004 0.00004 1.90727 A18 1.91436 0.00000 0.00000 -0.00004 -0.00004 1.91432 A19 1.96081 0.00000 0.00000 0.00000 0.00000 1.96080 A20 1.92167 0.00000 0.00000 0.00004 0.00004 1.92170 A21 1.92483 0.00000 0.00000 -0.00002 -0.00002 1.92481 A22 1.92121 0.00000 0.00000 0.00001 0.00001 1.92122 A23 1.91753 0.00000 0.00000 0.00002 0.00002 1.91755 A24 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A25 1.89796 0.00000 0.00000 -0.00001 -0.00001 1.89794 A26 1.90389 0.00000 0.00000 0.00000 0.00000 1.90389 A27 1.93877 0.00000 0.00000 -0.00001 -0.00001 1.93876 A28 1.91918 0.00000 0.00000 0.00001 0.00001 1.91918 A29 1.92670 0.00000 0.00000 -0.00002 -0.00002 1.92668 A30 1.88413 0.00000 0.00000 -0.00001 -0.00001 1.88412 A31 1.89394 0.00000 0.00000 0.00003 0.00003 1.89397 A32 1.90012 0.00000 0.00000 0.00000 0.00000 1.90011 A33 2.11909 0.00000 0.00000 0.00001 0.00001 2.11911 A34 2.08609 0.00000 0.00000 -0.00001 -0.00001 2.08608 A35 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A36 2.09960 0.00000 0.00000 0.00000 0.00000 2.09961 A37 2.08009 0.00000 0.00000 0.00003 0.00003 2.08012 A38 2.10341 0.00000 0.00000 -0.00004 -0.00004 2.10338 A39 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A40 2.08821 0.00000 0.00000 -0.00002 -0.00002 2.08819 A41 2.09438 0.00000 0.00000 0.00002 0.00002 2.09441 A42 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A43 2.09753 0.00000 0.00000 0.00002 0.00002 2.09755 A44 2.09728 0.00000 0.00000 -0.00002 -0.00002 2.09725 A45 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A46 2.09845 0.00000 0.00000 -0.00002 -0.00002 2.09843 A47 2.09148 0.00000 0.00000 0.00001 0.00001 2.09149 A48 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A49 2.08705 0.00000 0.00000 -0.00002 -0.00002 2.08703 A50 2.08956 0.00000 0.00000 0.00002 0.00002 2.08958 A51 2.08456 0.00000 0.00000 0.00002 0.00002 2.08458 A52 2.12477 0.00000 0.00000 -0.00002 -0.00002 2.12476 A53 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A54 2.10791 0.00000 0.00000 0.00000 0.00000 2.10791 A55 2.08732 0.00000 0.00000 0.00001 0.00001 2.08734 A56 2.08794 0.00000 0.00000 -0.00001 -0.00001 2.08793 A57 2.09505 0.00000 0.00000 0.00000 0.00000 2.09506 A58 2.09085 0.00000 0.00000 -0.00001 -0.00001 2.09084 A59 2.09725 0.00000 0.00000 0.00001 0.00001 2.09726 A60 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A61 2.09770 0.00000 0.00000 0.00001 0.00001 2.09770 A62 2.09896 0.00000 0.00000 0.00000 0.00000 2.09895 A63 2.09963 0.00000 0.00000 0.00000 0.00000 2.09962 A64 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A65 2.08851 0.00000 0.00000 0.00001 0.00001 2.08852 A66 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A67 2.07900 0.00000 0.00000 0.00000 0.00000 2.07899 A68 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 D1 0.35275 0.00000 0.00000 0.00018 0.00018 0.35293 D2 2.48309 0.00000 0.00000 0.00019 0.00019 2.48328 D3 -1.66432 0.00000 0.00000 0.00016 0.00016 -1.66417 D4 2.36759 0.00000 0.00000 0.00020 0.00020 2.36779 D5 -1.78525 0.00000 0.00000 0.00021 0.00021 -1.78504 D6 0.35052 0.00000 0.00000 0.00018 0.00018 0.35069 D7 -1.78097 0.00000 0.00000 0.00014 0.00014 -1.78083 D8 0.34938 0.00000 0.00000 0.00015 0.00015 0.34953 D9 2.48515 0.00000 0.00000 0.00012 0.00012 2.48527 D10 -0.00937 0.00000 0.00000 -0.00023 -0.00023 -0.00960 D11 -2.00982 0.00000 0.00000 -0.00022 -0.00022 -2.01004 D12 2.19066 0.00000 0.00000 -0.00025 -0.00025 2.19041 D13 -1.51427 0.00000 0.00000 0.00016 0.00016 -1.51411 D14 1.62702 0.00000 0.00000 0.00023 0.00023 1.62725 D15 2.70949 0.00000 0.00000 0.00017 0.00017 2.70966 D16 -0.43241 0.00000 0.00000 0.00023 0.00023 -0.43217 D17 0.61780 0.00000 0.00000 0.00011 0.00011 0.61791 D18 -2.52410 0.00000 0.00000 0.00017 0.00017 -2.52392 D19 -0.57631 0.00000 0.00000 -0.00007 -0.00007 -0.57638 D20 -2.79027 0.00000 0.00000 -0.00004 -0.00004 -2.79031 D21 1.40719 0.00000 0.00000 -0.00012 -0.00012 1.40707 D22 -1.47749 0.00000 0.00000 0.00003 0.00003 -1.47746 D23 1.65309 0.00000 0.00000 0.00002 0.00002 1.65311 D24 0.57950 0.00000 0.00000 0.00000 0.00000 0.57951 D25 -2.57311 0.00000 0.00000 -0.00001 -0.00001 -2.57312 D26 2.68046 0.00000 0.00000 0.00009 0.00009 2.68056 D27 -0.47215 0.00000 0.00000 0.00008 0.00008 -0.47206 D28 0.58778 0.00000 0.00000 -0.00007 -0.00007 0.58771 D29 2.62893 0.00000 0.00000 -0.00003 -0.00003 2.62889 D30 -1.48736 0.00000 0.00000 -0.00003 -0.00003 -1.48738 D31 -0.34211 0.00000 0.00000 0.00021 0.00021 -0.34190 D32 -2.37380 0.00000 0.00000 0.00019 0.00019 -2.37361 D33 1.75276 0.00000 0.00000 0.00019 0.00019 1.75295 D34 1.14396 0.00000 0.00000 0.00008 0.00008 1.14404 D35 -3.04488 0.00000 0.00000 0.00007 0.00007 -3.04481 D36 -0.94793 0.00000 0.00000 0.00009 0.00009 -0.94784 D37 3.14133 0.00000 0.00000 0.00009 0.00009 3.14142 D38 -1.04752 0.00000 0.00000 0.00008 0.00008 -1.04744 D39 1.04944 0.00000 0.00000 0.00010 0.00010 1.04954 D40 -1.01295 0.00000 0.00000 0.00007 0.00007 -1.01288 D41 1.08139 0.00000 0.00000 0.00006 0.00006 1.08145 D42 -3.10484 0.00000 0.00000 0.00008 0.00008 -3.10476 D43 1.00844 0.00000 0.00000 0.00009 0.00009 1.00853 D44 3.09302 0.00000 0.00000 0.00008 0.00008 3.09310 D45 -1.09336 0.00000 0.00000 0.00007 0.00007 -1.09329 D46 -1.02160 0.00000 0.00000 0.00012 0.00012 -1.02148 D47 1.06298 0.00000 0.00000 0.00011 0.00011 1.06310 D48 -3.12340 0.00000 0.00000 0.00011 0.00011 -3.12329 D49 3.13673 0.00000 0.00000 0.00010 0.00010 3.13684 D50 -1.06187 0.00000 0.00000 0.00010 0.00010 -1.06177 D51 1.03493 0.00000 0.00000 0.00009 0.00009 1.03502 D52 3.12334 0.00000 0.00000 -0.00003 -0.00003 3.12331 D53 -0.03167 0.00000 0.00000 -0.00004 -0.00004 -0.03171 D54 -0.00728 0.00000 0.00000 -0.00002 -0.00002 -0.00730 D55 3.12089 0.00000 0.00000 -0.00003 -0.00003 3.12086 D56 -3.11467 0.00000 0.00000 0.00003 0.00003 -3.11464 D57 0.03349 0.00000 0.00000 0.00002 0.00002 0.03351 D58 0.01617 0.00000 0.00000 0.00002 0.00002 0.01619 D59 -3.11886 0.00000 0.00000 0.00001 0.00001 -3.11885 D60 -0.00491 0.00000 0.00000 0.00001 0.00001 -0.00490 D61 3.13696 0.00000 0.00000 0.00002 0.00002 3.13698 D62 -3.13289 0.00000 0.00000 0.00002 0.00002 -3.13288 D63 0.00897 0.00000 0.00000 0.00003 0.00003 0.00900 D64 0.00835 0.00000 0.00000 0.00001 0.00001 0.00835 D65 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D66 -3.13352 0.00000 0.00000 -0.00001 -0.00001 -3.13353 D67 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 D68 0.00048 0.00000 0.00000 -0.00001 -0.00001 0.00047 D69 3.12944 0.00000 0.00000 -0.00004 -0.00004 3.12940 D70 -3.13333 0.00000 0.00000 -0.00001 -0.00001 -3.13334 D71 -0.00436 0.00000 0.00000 -0.00004 -0.00004 -0.00440 D72 -0.01284 0.00000 0.00000 0.00000 0.00000 -0.01284 D73 3.12218 0.00000 0.00000 0.00000 0.00000 3.12219 D74 3.14133 0.00000 0.00000 0.00003 0.00003 3.14136 D75 -0.00683 0.00000 0.00000 0.00003 0.00003 -0.00680 D76 3.12217 0.00000 0.00000 0.00006 0.00006 3.12223 D77 -0.01619 0.00000 0.00000 0.00011 0.00011 -0.01608 D78 -0.01913 0.00000 0.00000 -0.00001 -0.00001 -0.01913 D79 3.12570 0.00000 0.00000 0.00005 0.00005 3.12575 D80 -3.12669 0.00000 0.00000 -0.00005 -0.00005 -3.12674 D81 0.04149 0.00000 0.00000 -0.00007 -0.00007 0.04142 D82 0.01461 0.00000 0.00000 0.00001 0.00001 0.01462 D83 -3.10040 0.00000 0.00000 -0.00001 -0.00001 -3.10041 D84 0.01061 0.00000 0.00000 0.00001 0.00001 0.01062 D85 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D86 -3.13422 0.00000 0.00000 -0.00004 -0.00004 -3.13426 D87 -0.00107 0.00000 0.00000 -0.00007 -0.00007 -0.00114 D88 0.00267 0.00000 0.00000 -0.00002 -0.00002 0.00265 D89 3.13486 0.00000 0.00000 -0.00001 -0.00001 3.13485 D90 -3.13045 0.00000 0.00000 0.00001 0.00001 -3.13044 D91 0.00175 0.00000 0.00000 0.00001 0.00001 0.00176 D92 -0.00713 0.00000 0.00000 0.00002 0.00002 -0.00711 D93 3.12827 0.00000 0.00000 0.00000 0.00000 3.12826 D94 -3.13932 0.00000 0.00000 0.00002 0.00002 -3.13930 D95 -0.00392 0.00000 0.00000 -0.00001 -0.00001 -0.00393 D96 -0.00162 0.00000 0.00000 -0.00002 -0.00002 -0.00164 D97 3.11305 0.00000 0.00000 0.00000 0.00000 3.11305 D98 -3.13704 0.00000 0.00000 0.00001 0.00001 -3.13703 D99 -0.02236 0.00000 0.00000 0.00002 0.00002 -0.02234 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-5.977208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5818 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4268 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,27) 1.5164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4227 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5084 -DE/DX = 0.0 ! ! R7 R(2,25) 1.1006 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4206 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4344 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5221 -DE/DX = 0.0 ! ! R11 R(4,10) 1.5335 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R14 R(6,9) 1.093 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0943 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0943 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0947 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3997 -DE/DX = 0.0 ! ! R19 R(14,19) 1.3992 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3941 -DE/DX = 0.0 ! ! R21 R(15,24) 1.0844 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3968 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0869 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3953 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0868 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3956 -DE/DX = 0.0 ! ! R27 R(18,21) 1.0869 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0884 -DE/DX = 0.0 ! ! R29 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R30 R(27,32) 1.3983 -DE/DX = 0.0 ! ! R31 R(28,29) 1.3941 -DE/DX = 0.0 ! ! R32 R(28,37) 1.0879 -DE/DX = 0.0 ! ! R33 R(29,30) 1.3964 -DE/DX = 0.0 ! ! R34 R(29,36) 1.0869 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3954 -DE/DX = 0.0 ! ! R36 R(30,35) 1.0868 -DE/DX = 0.0 ! ! R37 R(31,32) 1.3959 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0871 -DE/DX = 0.0 ! ! R39 R(32,33) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.1327 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.9862 -DE/DX = 0.0 ! ! A3 A(2,1,27) 116.9145 -DE/DX = 0.0 ! ! A4 A(5,1,26) 109.1326 -DE/DX = 0.0 ! ! A5 A(5,1,27) 111.1346 -DE/DX = 0.0 ! ! A6 A(26,1,27) 108.269 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.6853 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.9948 -DE/DX = 0.0 ! ! A9 A(1,2,25) 107.1029 -DE/DX = 0.0 ! ! A10 A(3,2,14) 110.743 -DE/DX = 0.0 ! ! A11 A(3,2,25) 109.7471 -DE/DX = 0.0 ! ! A12 A(14,2,25) 108.2884 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.1258 -DE/DX = 0.0 ! ! A14 A(3,4,5) 105.4129 -DE/DX = 0.0 ! ! A15 A(3,4,6) 108.4801 -DE/DX = 0.0 ! ! A16 A(3,4,10) 111.3891 -DE/DX = 0.0 ! ! A17 A(5,4,6) 109.2763 -DE/DX = 0.0 ! ! A18 A(5,4,10) 109.6846 -DE/DX = 0.0 ! ! A19 A(6,4,10) 112.3459 -DE/DX = 0.0 ! ! A20 A(1,5,4) 110.1033 -DE/DX = 0.0 ! ! A21 A(4,6,7) 110.2847 -DE/DX = 0.0 ! ! A22 A(4,6,8) 110.0771 -DE/DX = 0.0 ! ! A23 A(4,6,9) 109.8664 -DE/DX = 0.0 ! ! A24 A(7,6,8) 108.7497 -DE/DX = 0.0 ! ! A25 A(7,6,9) 108.7449 -DE/DX = 0.0 ! ! A26 A(8,6,9) 109.0847 -DE/DX = 0.0 ! ! A27 A(4,10,11) 111.0832 -DE/DX = 0.0 ! ! A28 A(4,10,12) 109.9608 -DE/DX = 0.0 ! ! A29 A(4,10,13) 110.3918 -DE/DX = 0.0 ! ! A30 A(11,10,12) 107.9526 -DE/DX = 0.0 ! ! A31 A(11,10,13) 108.5147 -DE/DX = 0.0 ! ! A32 A(12,10,13) 108.8686 -DE/DX = 0.0 ! ! A33 A(2,14,15) 121.4151 -DE/DX = 0.0 ! ! A34 A(2,14,19) 119.5242 -DE/DX = 0.0 ! ! A35 A(15,14,19) 119.0577 -DE/DX = 0.0 ! ! A36 A(14,15,16) 120.2984 -DE/DX = 0.0 ! ! A37 A(14,15,24) 119.1804 -DE/DX = 0.0 ! ! A38 A(16,15,24) 120.5167 -DE/DX = 0.0 ! ! A39 A(15,16,17) 120.3551 -DE/DX = 0.0 ! ! A40 A(15,16,23) 119.6456 -DE/DX = 0.0 ! ! A41 A(17,16,23) 119.9994 -DE/DX = 0.0 ! ! A42 A(16,17,18) 119.6541 -DE/DX = 0.0 ! ! A43 A(16,17,22) 120.1794 -DE/DX = 0.0 ! ! A44 A(18,17,22) 120.165 -DE/DX = 0.0 ! ! A45 A(17,18,19) 119.9311 -DE/DX = 0.0 ! ! A46 A(17,18,21) 120.2322 -DE/DX = 0.0 ! ! A47 A(19,18,21) 119.8328 -DE/DX = 0.0 ! ! A48 A(14,19,18) 120.697 -DE/DX = 0.0 ! ! A49 A(14,19,20) 119.579 -DE/DX = 0.0 ! ! A50 A(18,19,20) 119.7229 -DE/DX = 0.0 ! ! A51 A(1,27,28) 119.4367 -DE/DX = 0.0 ! ! A52 A(1,27,32) 121.7406 -DE/DX = 0.0 ! ! A53 A(28,27,32) 118.8227 -DE/DX = 0.0 ! ! A54 A(27,28,29) 120.7745 -DE/DX = 0.0 ! ! A55 A(27,28,37) 119.5948 -DE/DX = 0.0 ! ! A56 A(29,28,37) 119.6304 -DE/DX = 0.0 ! ! A57 A(28,29,30) 120.0377 -DE/DX = 0.0 ! ! A58 A(28,29,36) 119.7967 -DE/DX = 0.0 ! ! A59 A(30,29,36) 120.1638 -DE/DX = 0.0 ! ! A60 A(29,30,31) 119.5472 -DE/DX = 0.0 ! ! A61 A(29,30,35) 120.1891 -DE/DX = 0.0 ! ! A62 A(31,30,35) 120.2615 -DE/DX = 0.0 ! ! A63 A(30,31,32) 120.2997 -DE/DX = 0.0 ! ! A64 A(30,31,34) 120.0365 -DE/DX = 0.0 ! ! A65 A(32,31,34) 119.6629 -DE/DX = 0.0 ! ! A66 A(27,32,31) 120.5097 -DE/DX = 0.0 ! ! A67 A(27,32,33) 119.1179 -DE/DX = 0.0 ! ! A68 A(31,32,33) 120.3548 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 20.2109 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) 142.2706 -DE/DX = 0.0 ! ! D3 D(5,1,2,25) -95.3586 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 135.6527 -DE/DX = 0.0 ! ! D5 D(26,1,2,14) -102.2875 -DE/DX = 0.0 ! ! D6 D(26,1,2,25) 20.0832 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -102.042 -DE/DX = 0.0 ! ! D8 D(27,1,2,14) 20.0178 -DE/DX = 0.0 ! ! D9 D(27,1,2,25) 142.3885 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -0.5368 -DE/DX = 0.0 ! ! D11 D(26,1,5,4) -115.1543 -DE/DX = 0.0 ! ! D12 D(27,1,5,4) 125.5156 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) -86.7611 -DE/DX = 0.0 ! ! D14 D(2,1,27,32) 93.2216 -DE/DX = 0.0 ! ! D15 D(5,1,27,28) 155.2424 -DE/DX = 0.0 ! ! D16 D(5,1,27,32) -24.775 -DE/DX = 0.0 ! ! D17 D(26,1,27,28) 35.3974 -DE/DX = 0.0 ! ! D18 D(26,1,27,32) -144.62 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -33.0199 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) -159.8707 -DE/DX = 0.0 ! ! D21 D(25,2,3,4) 80.6261 -DE/DX = 0.0 ! ! D22 D(1,2,14,15) -84.6537 -DE/DX = 0.0 ! ! D23 D(1,2,14,19) 94.7151 -DE/DX = 0.0 ! ! D24 D(3,2,14,15) 33.2031 -DE/DX = 0.0 ! ! D25 D(3,2,14,19) -147.4282 -DE/DX = 0.0 ! ! D26 D(25,2,14,15) 153.5793 -DE/DX = 0.0 ! ! D27 D(25,2,14,19) -27.052 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 33.6775 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) 150.6264 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -85.2194 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) -19.6017 -DE/DX = 0.0 ! ! D32 D(6,4,5,1) -136.0087 -DE/DX = 0.0 ! ! D33 D(10,4,5,1) 100.4256 -DE/DX = 0.0 ! ! D34 D(3,4,6,7) 65.5443 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) -174.459 -DE/DX = 0.0 ! ! D36 D(3,4,6,9) -54.3124 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) 179.9849 -DE/DX = 0.0 ! ! D38 D(5,4,6,8) -60.0184 -DE/DX = 0.0 ! ! D39 D(5,4,6,9) 60.1282 -DE/DX = 0.0 ! ! D40 D(10,4,6,7) -58.0378 -DE/DX = 0.0 ! ! D41 D(10,4,6,8) 61.9589 -DE/DX = 0.0 ! ! D42 D(10,4,6,9) -177.8945 -DE/DX = 0.0 ! ! D43 D(3,4,10,11) 57.7792 -DE/DX = 0.0 ! ! D44 D(3,4,10,12) 177.2171 -DE/DX = 0.0 ! ! D45 D(3,4,10,13) -62.6449 -DE/DX = 0.0 ! ! D46 D(5,4,10,11) -58.5335 -DE/DX = 0.0 ! ! D47 D(5,4,10,12) 60.9044 -DE/DX = 0.0 ! ! D48 D(5,4,10,13) -178.9576 -DE/DX = 0.0 ! ! D49 D(6,4,10,11) 179.7216 -DE/DX = 0.0 ! ! D50 D(6,4,10,12) -60.8406 -DE/DX = 0.0 ! ! D51 D(6,4,10,13) 59.2974 -DE/DX = 0.0 ! ! D52 D(2,14,15,16) 178.9545 -DE/DX = 0.0 ! ! D53 D(2,14,15,24) -1.8146 -DE/DX = 0.0 ! ! D54 D(19,14,15,16) -0.4171 -DE/DX = 0.0 ! ! D55 D(19,14,15,24) 178.8138 -DE/DX = 0.0 ! ! D56 D(2,14,19,18) -178.4572 -DE/DX = 0.0 ! ! D57 D(2,14,19,20) 1.9186 -DE/DX = 0.0 ! ! D58 D(15,14,19,18) 0.9264 -DE/DX = 0.0 ! ! D59 D(15,14,19,20) -178.6977 -DE/DX = 0.0 ! ! D60 D(14,15,16,17) -0.2811 -DE/DX = 0.0 ! ! D61 D(14,15,16,23) 179.7346 -DE/DX = 0.0 ! ! D62 D(24,15,16,17) -179.5016 -DE/DX = 0.0 ! ! D63 D(24,15,16,23) 0.5141 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) 0.4782 -DE/DX = 0.0 ! ! D65 D(15,16,17,22) -179.9683 -DE/DX = 0.0 ! ! D66 D(23,16,17,18) -179.5376 -DE/DX = 0.0 ! ! D67 D(23,16,17,22) 0.016 -DE/DX = 0.0 ! ! D68 D(16,17,18,19) 0.0272 -DE/DX = 0.0 ! ! D69 D(16,17,18,21) 179.3038 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) -179.5264 -DE/DX = 0.0 ! ! D71 D(22,17,18,21) -0.2498 -DE/DX = 0.0 ! ! D72 D(17,18,19,14) -0.7356 -DE/DX = 0.0 ! ! D73 D(17,18,19,20) 178.888 -DE/DX = 0.0 ! ! D74 D(21,18,19,14) 179.9849 -DE/DX = 0.0 ! ! D75 D(21,18,19,20) -0.3915 -DE/DX = 0.0 ! ! D76 D(1,27,28,29) 178.8873 -DE/DX = 0.0 ! ! D77 D(1,27,28,37) -0.9275 -DE/DX = 0.0 ! ! D78 D(32,27,28,29) -1.0958 -DE/DX = 0.0 ! ! D79 D(32,27,28,37) 179.0894 -DE/DX = 0.0 ! ! D80 D(1,27,32,31) -179.1459 -DE/DX = 0.0 ! ! D81 D(1,27,32,33) 2.3774 -DE/DX = 0.0 ! ! D82 D(28,27,32,31) 0.8368 -DE/DX = 0.0 ! ! D83 D(28,27,32,33) -177.6399 -DE/DX = 0.0 ! ! D84 D(27,28,29,30) 0.6078 -DE/DX = 0.0 ! ! D85 D(27,28,29,36) -179.876 -DE/DX = 0.0 ! ! D86 D(37,28,29,30) -179.5775 -DE/DX = 0.0 ! ! D87 D(37,28,29,36) -0.0613 -DE/DX = 0.0 ! ! D88 D(28,29,30,31) 0.1529 -DE/DX = 0.0 ! ! D89 D(28,29,30,35) 179.6144 -DE/DX = 0.0 ! ! D90 D(36,29,30,31) -179.3615 -DE/DX = 0.0 ! ! D91 D(36,29,30,35) 0.1001 -DE/DX = 0.0 ! ! D92 D(29,30,31,32) -0.4084 -DE/DX = 0.0 ! ! D93 D(29,30,31,34) 179.2364 -DE/DX = 0.0 ! ! D94 D(35,30,31,32) -179.8696 -DE/DX = 0.0 ! ! D95 D(35,30,31,34) -0.2247 -DE/DX = 0.0 ! ! D96 D(30,31,32,27) -0.093 -DE/DX = 0.0 ! ! D97 D(30,31,32,33) 178.3648 -DE/DX = 0.0 ! ! D98 D(34,31,32,27) -179.7392 -DE/DX = 0.0 ! ! 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THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 2 hours 7 minutes 49.7 seconds. File lengths (MBytes): RWF= 417 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 08:24:24 2018.