Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379830/Gau-15900.inp" -scrdir="/scratch/webmo-13362/379830/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15901. 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 14-Jun-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #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; -------------------- C18H20O eq Ph ax OPh -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 C 9 B9 5 A8 6 D7 0 C 10 B10 9 A9 5 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 9 D17 0 H 5 B20 6 A19 1 D18 0 H 4 B21 3 A20 2 D19 0 H 4 B22 3 A21 2 D20 0 H 3 B23 2 A22 1 D21 0 H 3 B24 2 A23 1 D22 0 H 2 B25 1 A24 6 D23 0 C 2 B26 1 A25 6 D24 0 C 27 B27 2 A26 1 D25 0 C 28 B28 27 A27 2 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 2 D34 0 H 1 B37 2 A36 3 D35 0 H 1 B38 2 A37 3 D36 0 Variables: B1 1.53787 B2 1.53756 B3 1.53597 B4 1.54234 B5 1.5377 B6 1.1142 B7 1.11574 B8 1.41956 B9 1.37637 B10 1.34852 B11 1.34206 B12 1.34037 B13 1.33979 B14 1.34203 B15 1.10148 B16 1.10414 B17 1.10407 B18 1.10377 B19 1.10417 B20 1.11812 B21 1.11629 B22 1.11705 B23 1.11513 B24 1.11687 B25 1.11686 B26 1.5207 B27 1.34584 B28 1.34219 B29 1.34132 B30 1.3404 B31 1.34242 B32 1.10308 B33 1.10446 B34 1.10381 B35 1.10364 B36 1.10224 B37 1.11463 B38 1.11629 A1 110.2646 A2 110.97903 A3 112.12745 A4 110.53276 A5 109.56259 A6 109.24001 A7 111.45807 A8 120.08258 A9 118.55616 A10 122.71999 A11 119.85264 A12 118.92234 A13 120.34403 A14 116.46102 A15 119.60371 A16 120.47438 A17 120.12584 A18 118.8132 A19 111.55923 A20 109.05776 A21 109.74403 A22 110.02519 A23 109.72338 A24 106.20366 A25 113.88005 A26 121.78133 A27 121.21535 A28 120.15767 A29 119.44406 A30 119.95894 A31 118.4823 A32 120.03869 A33 120.46202 A34 120.23114 A35 120.23093 A36 110.95167 A37 109.79196 D1 56.83909 D2 -56.21161 D3 -57.18435 D4 -178.96182 D5 -63.31797 D6 64.84454 D7 66.5351 D8 -159.29718 D9 179.36526 D10 -0.84454 D11 -0.3584 D12 0.4895 D13 179.98631 D14 -179.55416 D15 179.88079 D16 179.32939 D17 -0.98768 D18 -173.05568 D19 64.75559 D20 -178.82333 D21 -64.40871 D22 178.01726 D23 58.85858 D24 177.95606 D25 54.19703 D26 178.85138 D27 -0.51481 D28 0.32995 D29 0.0285 D30 -179.67973 D31 -179.72882 D32 -179.23163 D33 -179.89829 D34 -0.81571 D35 63.56756 D36 -178.32142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 estimate D2E/DX2 ! ! R2 R(1,6) 1.5377 estimate D2E/DX2 ! ! R3 R(1,38) 1.1146 estimate D2E/DX2 ! ! R4 R(1,39) 1.1163 estimate D2E/DX2 ! ! R5 R(2,3) 1.5376 estimate D2E/DX2 ! ! R6 R(2,26) 1.1169 estimate D2E/DX2 ! ! R7 R(2,27) 1.5207 estimate D2E/DX2 ! ! R8 R(3,4) 1.536 estimate D2E/DX2 ! ! R9 R(3,24) 1.1151 estimate D2E/DX2 ! ! R10 R(3,25) 1.1169 estimate D2E/DX2 ! ! R11 R(4,5) 1.5423 estimate D2E/DX2 ! ! R12 R(4,22) 1.1163 estimate D2E/DX2 ! ! R13 R(4,23) 1.1171 estimate D2E/DX2 ! ! R14 R(5,6) 1.5413 estimate D2E/DX2 ! ! R15 R(5,9) 1.4196 estimate D2E/DX2 ! ! R16 R(5,21) 1.1181 estimate D2E/DX2 ! ! R17 R(6,7) 1.1142 estimate D2E/DX2 ! ! R18 R(6,8) 1.1157 estimate D2E/DX2 ! ! R19 R(9,10) 1.3764 estimate D2E/DX2 ! ! R20 R(10,11) 1.3485 estimate D2E/DX2 ! ! R21 R(10,15) 1.3501 estimate D2E/DX2 ! ! R22 R(11,12) 1.3421 estimate D2E/DX2 ! ! R23 R(11,20) 1.1042 estimate D2E/DX2 ! ! R24 R(12,13) 1.3404 estimate D2E/DX2 ! ! R25 R(12,19) 1.1038 estimate D2E/DX2 ! ! R26 R(13,14) 1.3398 estimate D2E/DX2 ! ! R27 R(13,18) 1.1041 estimate D2E/DX2 ! ! R28 R(14,15) 1.342 estimate D2E/DX2 ! ! R29 R(14,17) 1.1041 estimate D2E/DX2 ! ! R30 R(15,16) 1.1015 estimate D2E/DX2 ! ! R31 R(27,28) 1.3458 estimate D2E/DX2 ! ! R32 R(27,32) 1.3466 estimate D2E/DX2 ! ! R33 R(28,29) 1.3422 estimate D2E/DX2 ! ! R34 R(28,37) 1.1022 estimate D2E/DX2 ! ! R35 R(29,30) 1.3413 estimate D2E/DX2 ! ! R36 R(29,36) 1.1036 estimate D2E/DX2 ! ! R37 R(30,31) 1.3404 estimate D2E/DX2 ! ! R38 R(30,35) 1.1038 estimate D2E/DX2 ! ! R39 R(31,32) 1.3424 estimate D2E/DX2 ! ! R40 R(31,34) 1.1045 estimate D2E/DX2 ! ! R41 R(32,33) 1.1031 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5328 estimate D2E/DX2 ! ! A2 A(2,1,38) 110.9517 estimate D2E/DX2 ! ! A3 A(2,1,39) 109.792 estimate D2E/DX2 ! ! A4 A(6,1,38) 108.7694 estimate D2E/DX2 ! ! A5 A(6,1,39) 109.6863 estimate D2E/DX2 ! ! A6 A(38,1,39) 107.035 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.2646 estimate D2E/DX2 ! ! A8 A(1,2,26) 106.2037 estimate D2E/DX2 ! ! A9 A(1,2,27) 113.88 estimate D2E/DX2 ! ! A10 A(3,2,26) 107.3889 estimate D2E/DX2 ! ! A11 A(3,2,27) 110.4919 estimate D2E/DX2 ! ! A12 A(26,2,27) 108.3027 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.979 estimate D2E/DX2 ! ! A14 A(2,3,24) 110.0252 estimate D2E/DX2 ! ! A15 A(2,3,25) 109.7234 estimate D2E/DX2 ! ! A16 A(4,3,24) 109.4188 estimate D2E/DX2 ! ! A17 A(4,3,25) 109.5238 estimate D2E/DX2 ! ! A18 A(24,3,25) 107.0874 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.1275 estimate D2E/DX2 ! ! A20 A(3,4,22) 109.0578 estimate D2E/DX2 ! ! A21 A(3,4,23) 109.744 estimate D2E/DX2 ! ! A22 A(5,4,22) 109.1192 estimate D2E/DX2 ! ! A23 A(5,4,23) 110.0386 estimate D2E/DX2 ! ! A24 A(22,4,23) 106.5915 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.7696 estimate D2E/DX2 ! ! A26 A(4,5,9) 108.246 estimate D2E/DX2 ! ! A27 A(4,5,21) 106.6402 estimate D2E/DX2 ! ! A28 A(6,5,9) 111.4581 estimate D2E/DX2 ! ! A29 A(6,5,21) 111.5592 estimate D2E/DX2 ! ! A30 A(9,5,21) 108.9981 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.044 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.5626 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.24 estimate D2E/DX2 ! ! A34 A(5,6,7) 111.1697 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.6779 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.943 estimate D2E/DX2 ! ! A37 A(5,9,10) 120.0826 estimate D2E/DX2 ! ! A38 A(9,10,11) 118.5562 estimate D2E/DX2 ! ! A39 A(9,10,15) 125.4568 estimate D2E/DX2 ! ! A40 A(11,10,15) 115.9364 estimate D2E/DX2 ! ! A41 A(10,11,12) 122.72 estimate D2E/DX2 ! ! A42 A(10,11,20) 118.8132 estimate D2E/DX2 ! ! A43 A(12,11,20) 118.4659 estimate D2E/DX2 ! ! A44 A(11,12,13) 119.8526 estimate D2E/DX2 ! ! A45 A(11,12,19) 120.1258 estimate D2E/DX2 ! ! A46 A(13,12,19) 120.0213 estimate D2E/DX2 ! ! A47 A(12,13,14) 118.9223 estimate D2E/DX2 ! ! A48 A(12,13,18) 120.4744 estimate D2E/DX2 ! ! A49 A(14,13,18) 120.6028 estimate D2E/DX2 ! ! A50 A(13,14,15) 120.344 estimate D2E/DX2 ! ! A51 A(13,14,17) 119.6037 estimate D2E/DX2 ! ! A52 A(15,14,17) 120.0522 estimate D2E/DX2 ! ! A53 A(10,15,14) 122.1993 estimate D2E/DX2 ! ! A54 A(10,15,16) 121.337 estimate D2E/DX2 ! ! A55 A(14,15,16) 116.461 estimate D2E/DX2 ! ! A56 A(2,27,28) 121.7813 estimate D2E/DX2 ! ! A57 A(2,27,32) 120.3876 estimate D2E/DX2 ! ! A58 A(28,27,32) 117.8146 estimate D2E/DX2 ! ! A59 A(27,28,29) 121.2154 estimate D2E/DX2 ! ! A60 A(27,28,37) 120.2309 estimate D2E/DX2 ! ! A61 A(29,28,37) 118.5529 estimate D2E/DX2 ! ! A62 A(28,29,30) 120.1577 estimate D2E/DX2 ! ! A63 A(28,29,36) 120.2311 estimate D2E/DX2 ! ! A64 A(30,29,36) 119.6083 estimate D2E/DX2 ! ! A65 A(29,30,31) 119.4441 estimate D2E/DX2 ! ! A66 A(29,30,35) 120.462 estimate D2E/DX2 ! ! A67 A(31,30,35) 120.0925 estimate D2E/DX2 ! ! A68 A(30,31,32) 119.9589 estimate D2E/DX2 ! ! A69 A(30,31,34) 120.0387 estimate D2E/DX2 ! ! A70 A(32,31,34) 120.0019 estimate D2E/DX2 ! ! A71 A(27,32,31) 121.4076 estimate D2E/DX2 ! ! A72 A(27,32,33) 120.108 estimate D2E/DX2 ! ! A73 A(31,32,33) 118.4823 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.1844 estimate D2E/DX2 ! ! D2 D(6,1,2,26) 58.8586 estimate D2E/DX2 ! ! D3 D(6,1,2,27) 177.9561 estimate D2E/DX2 ! ! D4 D(38,1,2,3) 63.5676 estimate D2E/DX2 ! ! D5 D(38,1,2,26) 179.6105 estimate D2E/DX2 ! ! D6 D(38,1,2,27) -61.292 estimate D2E/DX2 ! ! D7 D(39,1,2,3) -178.3214 estimate D2E/DX2 ! ! D8 D(39,1,2,26) -62.2785 estimate D2E/DX2 ! ! D9 D(39,1,2,27) 56.819 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.1642 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -178.9618 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -63.318 estimate D2E/DX2 ! ! D13 D(38,1,6,5) -64.8794 estimate D2E/DX2 ! ! D14 D(38,1,6,7) 58.9947 estimate D2E/DX2 ! ! D15 D(38,1,6,8) 174.6385 estimate D2E/DX2 ! ! D16 D(39,1,6,5) 178.3639 estimate D2E/DX2 ! ! D17 D(39,1,6,7) -57.762 estimate D2E/DX2 ! ! D18 D(39,1,6,8) 57.8818 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.8391 estimate D2E/DX2 ! ! D20 D(1,2,3,24) -64.4087 estimate D2E/DX2 ! ! D21 D(1,2,3,25) 178.0173 estimate D2E/DX2 ! ! D22 D(26,2,3,4) -58.4595 estimate D2E/DX2 ! ! D23 D(26,2,3,24) -179.7073 estimate D2E/DX2 ! ! D24 D(26,2,3,25) 62.7187 estimate D2E/DX2 ! ! D25 D(27,2,3,4) -176.3864 estimate D2E/DX2 ! ! D26 D(27,2,3,24) 62.3658 estimate D2E/DX2 ! ! D27 D(27,2,3,25) -55.2082 estimate D2E/DX2 ! ! D28 D(1,2,27,28) 54.197 estimate D2E/DX2 ! ! D29 D(1,2,27,32) -127.3142 estimate D2E/DX2 ! ! D30 D(3,2,27,28) -70.5411 estimate D2E/DX2 ! ! D31 D(3,2,27,32) 107.9477 estimate D2E/DX2 ! ! D32 D(26,2,27,28) 172.0936 estimate D2E/DX2 ! ! D33 D(26,2,27,32) -9.4176 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -56.2116 estimate D2E/DX2 ! ! D35 D(2,3,4,22) 64.7556 estimate D2E/DX2 ! ! D36 D(2,3,4,23) -178.8233 estimate D2E/DX2 ! ! D37 D(24,3,4,5) 65.392 estimate D2E/DX2 ! ! D38 D(24,3,4,22) -173.6408 estimate D2E/DX2 ! ! D39 D(24,3,4,23) -57.2198 estimate D2E/DX2 ! ! D40 D(25,3,4,5) -177.5071 estimate D2E/DX2 ! ! D41 D(25,3,4,22) -56.5399 estimate D2E/DX2 ! ! D42 D(25,3,4,23) 59.8812 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 54.5133 estimate D2E/DX2 ! ! D44 D(3,4,5,9) -67.3438 estimate D2E/DX2 ! ! D45 D(3,4,5,21) 175.5086 estimate D2E/DX2 ! ! D46 D(22,4,5,6) -66.4184 estimate D2E/DX2 ! ! D47 D(22,4,5,9) 171.7244 estimate D2E/DX2 ! ! D48 D(22,4,5,21) 54.5769 estimate D2E/DX2 ! ! D49 D(23,4,5,6) 176.9579 estimate D2E/DX2 ! ! D50 D(23,4,5,9) 55.1008 estimate D2E/DX2 ! ! D51 D(23,4,5,21) -62.0468 estimate D2E/DX2 ! ! D52 D(4,5,6,1) -55.0736 estimate D2E/DX2 ! ! D53 D(4,5,6,7) -178.0435 estimate D2E/DX2 ! ! D54 D(4,5,6,8) 65.7345 estimate D2E/DX2 ! ! D55 D(9,5,6,1) 64.8445 estimate D2E/DX2 ! ! D56 D(9,5,6,7) -58.1254 estimate D2E/DX2 ! ! D57 D(9,5,6,8) -174.3474 estimate D2E/DX2 ! ! D58 D(21,5,6,1) -173.0557 estimate D2E/DX2 ! ! D59 D(21,5,6,7) 63.9744 estimate D2E/DX2 ! ! D60 D(21,5,6,8) -52.2476 estimate D2E/DX2 ! ! D61 D(4,5,9,10) -172.651 estimate D2E/DX2 ! ! D62 D(6,5,9,10) 66.5351 estimate D2E/DX2 ! ! D63 D(21,5,9,10) -57.0314 estimate D2E/DX2 ! ! D64 D(5,9,10,11) -159.2972 estimate D2E/DX2 ! ! D65 D(5,9,10,15) 18.0023 estimate D2E/DX2 ! ! D66 D(9,10,11,12) 179.3653 estimate D2E/DX2 ! ! D67 D(9,10,11,20) -0.9877 estimate D2E/DX2 ! ! D68 D(15,10,11,12) 1.8112 estimate D2E/DX2 ! ! D69 D(15,10,11,20) -178.5417 estimate D2E/DX2 ! ! D70 D(9,10,15,14) -179.0302 estimate D2E/DX2 ! ! D71 D(9,10,15,16) 1.5814 estimate D2E/DX2 ! ! D72 D(11,10,15,14) -1.6678 estimate D2E/DX2 ! ! D73 D(11,10,15,16) 178.9437 estimate D2E/DX2 ! ! D74 D(10,11,12,13) -0.8445 estimate D2E/DX2 ! ! D75 D(10,11,12,19) 179.3294 estimate D2E/DX2 ! ! D76 D(20,11,12,13) 179.5072 estimate D2E/DX2 ! ! D77 D(20,11,12,19) -0.3188 estimate D2E/DX2 ! ! D78 D(11,12,13,14) -0.3584 estimate D2E/DX2 ! ! D79 D(11,12,13,18) 179.8808 estimate D2E/DX2 ! ! D80 D(19,12,13,14) 179.4679 estimate D2E/DX2 ! ! D81 D(19,12,13,18) -0.293 estimate D2E/DX2 ! ! D82 D(12,13,14,15) 0.4895 estimate D2E/DX2 ! ! D83 D(12,13,14,17) -179.5542 estimate D2E/DX2 ! ! D84 D(18,13,14,15) -179.75 estimate D2E/DX2 ! ! D85 D(18,13,14,17) 0.2063 estimate D2E/DX2 ! ! D86 D(13,14,15,10) 0.5697 estimate D2E/DX2 ! ! D87 D(13,14,15,16) 179.9863 estimate D2E/DX2 ! ! D88 D(17,14,15,10) -179.3864 estimate D2E/DX2 ! ! D89 D(17,14,15,16) 0.0302 estimate D2E/DX2 ! ! D90 D(2,27,28,29) 178.8514 estimate D2E/DX2 ! ! D91 D(2,27,28,37) -0.8157 estimate D2E/DX2 ! ! D92 D(32,27,28,29) 0.3253 estimate D2E/DX2 ! ! D93 D(32,27,28,37) -179.3418 estimate D2E/DX2 ! ! D94 D(2,27,32,31) -178.5087 estimate D2E/DX2 ! ! D95 D(2,27,32,33) 0.9475 estimate D2E/DX2 ! ! D96 D(28,27,32,31) 0.0389 estimate D2E/DX2 ! ! D97 D(28,27,32,33) 179.4951 estimate D2E/DX2 ! ! D98 D(27,28,29,30) -0.5148 estimate D2E/DX2 ! ! D99 D(27,28,29,36) -179.8983 estimate D2E/DX2 ! ! D100 D(37,28,29,30) 179.1577 estimate D2E/DX2 ! ! D101 D(37,28,29,36) -0.2257 estimate D2E/DX2 ! ! D102 D(28,29,30,31) 0.33 estimate D2E/DX2 ! ! D103 D(28,29,30,35) -179.2316 estimate D2E/DX2 ! ! D104 D(36,29,30,31) 179.7173 estimate D2E/DX2 ! ! D105 D(36,29,30,35) 0.1557 estimate D2E/DX2 ! ! D106 D(29,30,31,32) 0.0285 estimate D2E/DX2 ! ! D107 D(29,30,31,34) -179.7288 estimate D2E/DX2 ! ! D108 D(35,30,31,32) 179.5917 estimate D2E/DX2 ! ! D109 D(35,30,31,34) -0.1656 estimate D2E/DX2 ! ! D110 D(30,31,32,27) -0.2149 estimate D2E/DX2 ! ! D111 D(30,31,32,33) -179.6797 estimate D2E/DX2 ! ! D112 D(34,31,32,27) 179.5425 estimate D2E/DX2 ! ! D113 D(34,31,32,33) 0.0777 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 234 maximum allowed number of steps= 234. 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 1.537867 3 6 0 1.442392 0.000000 2.070411 4 6 0 2.229976 1.200581 1.524965 5 6 0 2.230078 1.243310 -0.016783 6 6 0 0.780397 1.210213 -0.539337 7 1 0 0.754219 1.204718 -1.653212 8 1 0 0.265866 2.149103 -0.225317 9 8 0 2.978849 0.134896 -0.492084 10 6 0 3.264121 0.019296 -1.833591 11 6 0 3.585429 -1.195943 -2.321916 12 6 0 3.866214 -1.406152 -3.617327 13 6 0 3.816299 -0.385703 -4.484959 14 6 0 3.477153 0.830309 -4.036258 15 6 0 3.202346 1.021090 -2.736594 16 1 0 2.931037 2.045908 -2.437589 17 1 0 3.425318 1.677426 -4.742533 18 1 0 4.047235 -0.546639 -5.552543 19 1 0 4.134951 -2.417327 -3.968925 20 1 0 3.625498 -2.054441 -1.628681 21 1 0 2.751375 2.187743 -0.310882 22 1 0 1.776537 2.142372 1.916802 23 1 0 3.279164 1.168682 1.907060 24 1 0 1.957360 -0.944931 1.778123 25 1 0 1.432060 0.036375 3.186640 26 1 0 -0.470873 0.963599 1.849529 27 6 0 -0.794777 -1.141000 2.153482 28 6 0 -0.558731 -2.425494 1.828454 29 6 0 -1.251673 -3.425207 2.395787 30 6 0 -2.193122 -3.156963 3.312765 31 6 0 -2.439270 -1.883611 3.651371 32 6 0 -1.745932 -0.890141 3.073112 33 1 0 -1.964650 0.148368 3.373859 34 1 0 -3.209186 -1.651804 4.408550 35 1 0 -2.757210 -3.975965 3.791757 36 1 0 -1.043522 -4.472938 2.118383 37 1 0 0.218487 -2.676873 1.088406 38 1 0 0.463363 -0.932113 -0.398570 39 1 0 -1.049896 0.030767 -0.377981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537867 0.000000 3 C 2.523310 1.537562 0.000000 4 C 2.956299 2.532657 1.535966 0.000000 5 C 2.553302 2.989315 2.553947 1.542340 0.000000 6 C 1.537699 2.527530 2.951887 2.522442 1.541342 7 H 2.180207 3.493304 3.973700 3.504096 2.203985 8 H 2.177176 2.792516 3.357562 2.796589 2.173034 9 O 3.022232 3.607276 2.990865 2.401037 1.419560 10 C 3.743917 4.692717 4.308167 3.707397 2.422447 11 C 4.435862 5.402175 5.031443 4.730653 3.619471 12 C 5.478132 6.595521 6.340547 5.992954 4.760306 13 C 5.901505 7.140542 6.982627 6.414976 5.013420 14 C 5.391788 6.621999 6.490074 5.711371 4.228705 15 C 4.334351 5.437708 5.219900 4.374770 2.896905 16 H 4.326495 5.346117 5.169513 4.111922 2.644959 17 H 6.085900 7.347787 7.291224 6.398262 4.893850 18 H 6.892725 8.182471 8.074245 7.513077 6.095130 19 H 6.220423 7.298359 7.040378 6.848432 5.713863 20 H 4.474099 5.233736 4.761298 4.742166 3.926904 21 H 3.528872 3.971670 3.488584 2.148647 1.118123 22 H 3.379345 2.808814 2.173708 1.116294 2.180083 23 H 3.969334 3.500719 2.183170 1.117054 2.192561 24 H 2.808180 2.186750 1.115132 2.177528 2.843318 25 H 3.493822 2.184164 1.116870 2.180185 3.515031 26 H 2.137990 1.116861 2.153577 2.730583 3.294920 27 C 2.563403 1.520701 2.512709 3.876488 4.420942 28 C 3.088437 2.505921 3.153737 4.584474 4.964119 29 C 4.363316 3.746299 4.369885 5.854752 6.303819 30 C 5.074506 4.233966 4.972607 6.461285 7.071986 31 C 4.778132 3.736969 4.595077 5.986293 6.710872 32 C 3.644811 2.489500 3.458782 4.751391 5.468795 33 H 3.907018 2.693090 3.650880 4.703238 5.503735 34 H 5.697600 4.611741 5.461916 6.784956 7.586227 35 H 6.147188 5.337651 6.033902 7.537041 8.162036 36 H 5.058029 4.629591 5.117543 6.576986 6.924658 37 H 2.897933 2.723123 3.102890 4.389911 4.542662 38 H 1.114629 2.198483 2.814817 3.371838 2.828340 39 H 1.116287 2.184880 3.493861 3.968277 3.515530 6 7 8 9 10 6 C 0.000000 7 H 1.114196 0.000000 8 H 1.115735 1.780235 0.000000 9 O 2.447802 2.727951 3.389465 0.000000 10 C 3.043397 2.781613 4.013995 1.376367 0.000000 11 C 4.103094 3.771748 5.157960 2.342511 1.348520 12 C 5.083469 4.512084 6.091640 3.595747 2.361383 13 C 5.227962 4.463694 6.097161 4.112834 2.738371 14 C 4.432299 3.637782 5.155080 3.645967 2.356876 15 C 3.275599 2.683424 4.025151 2.423452 1.350119 16 H 2.987808 2.461988 3.465246 2.727498 2.140774 17 H 4.988061 4.111219 5.532617 4.543683 3.352211 18 H 6.236264 5.395923 7.067185 5.216722 3.842414 19 H 6.014496 5.469103 7.059512 4.465293 3.354867 20 H 4.465337 4.343612 5.561146 2.550139 2.114939 21 H 2.211902 2.599389 2.487282 2.073345 2.698836 22 H 2.809597 3.830056 2.621230 3.358309 4.559145 23 H 3.497202 4.364881 3.819453 2.629599 3.913284 24 H 3.376464 4.224050 4.055610 2.713541 3.960030 25 H 3.960488 5.024805 4.179125 3.991901 5.344105 26 H 2.707984 3.718627 2.500639 4.250939 5.329847 27 C 3.906488 4.732092 4.196240 4.781964 5.806694 28 C 4.540712 5.198488 5.081818 4.945197 5.831104 29 C 5.850759 6.469482 6.343977 6.237904 7.081288 30 C 6.538557 7.236851 6.835129 7.215435 8.145865 31 C 6.123728 6.919159 6.213635 7.113270 8.138461 32 C 4.882992 5.742589 4.915686 6.007069 7.071311 33 H 4.896519 5.812019 4.683184 6.275658 7.380667 34 H 6.970617 7.785451 6.927886 8.093225 9.146617 35 H 7.626891 8.295619 7.924161 8.255473 9.157678 36 H 6.533633 7.049296 7.145548 6.650274 7.372520 37 H 4.251439 4.782283 5.001816 4.245421 5.008322 38 H 2.170228 2.494949 3.092397 2.734031 3.287661 39 H 2.183369 2.501840 2.498376 4.031705 4.552985 11 12 13 14 15 11 C 0.000000 12 C 1.342058 0.000000 13 C 2.321324 1.340370 0.000000 14 C 2.656387 2.308383 1.339791 0.000000 15 C 2.287782 2.666068 2.326540 1.342029 0.000000 16 H 3.309261 3.766040 3.299719 2.081265 1.101482 17 H 3.760488 3.311938 2.115588 1.104137 2.122330 18 H 3.327433 2.125227 1.104068 2.126053 3.331843 19 H 2.122827 1.103774 2.120219 3.314269 3.769762 20 H 1.104173 2.105454 3.313520 3.760348 3.296274 21 H 4.023585 5.009144 5.017929 4.030856 2.729200 22 H 5.690621 6.898214 7.178742 6.328706 4.994427 23 H 4.854842 6.123174 6.600193 5.956234 4.646634 24 H 4.418590 5.741719 6.557026 6.266440 5.079164 25 H 6.041506 7.368851 8.044637 7.548708 6.260054 26 H 6.206300 7.369706 7.766995 7.088523 5.876085 27 C 6.262460 7.422761 8.117967 7.774852 6.675663 28 C 5.992614 7.090538 7.947379 7.828375 6.845751 29 C 7.115047 8.150270 9.070149 9.046680 8.120910 30 C 8.305834 9.370543 10.227293 10.102400 9.119318 31 C 8.511759 9.634370 10.371873 10.073186 9.003957 32 C 7.590998 8.747824 9.397729 8.987975 7.867080 33 H 8.065507 9.235377 9.770652 9.218899 8.049667 34 H 9.574642 10.702165 11.404164 11.053632 9.965199 35 H 9.237671 10.264902 11.162662 11.101592 10.154124 36 H 7.202925 8.149175 9.161194 9.297340 8.472458 37 H 5.015950 6.088069 7.018270 7.012946 6.099917 38 H 3.676433 4.707920 5.314069 5.042007 4.096754 39 H 5.173967 6.060217 6.381267 5.875068 4.962394 16 17 18 19 20 16 H 0.000000 17 H 2.385971 0.000000 18 H 4.203586 2.447318 0.000000 19 H 4.869791 4.227180 2.452552 0.000000 20 H 4.236681 4.864461 4.224691 2.422390 0.000000 21 H 2.138990 4.511557 6.052363 6.041708 4.527341 22 H 4.505874 6.876147 8.256994 7.809914 5.796753 23 H 4.445975 6.670627 7.692720 6.936789 4.796868 24 H 5.259790 7.179875 7.633143 6.319685 3.952216 25 H 6.157687 8.338939 9.140698 8.032957 5.689464 26 H 5.578868 7.690587 8.802544 8.154673 6.163341 27 C 6.716845 8.561994 9.120370 7.963360 5.888800 28 C 7.097256 8.711169 8.900794 7.459244 5.440334 29 C 8.413660 9.943174 9.977000 8.398875 6.470096 30 C 9.294807 10.946506 11.151212 9.675463 7.712962 31 C 9.019798 10.841218 11.339060 10.078401 8.042982 32 C 7.801426 9.716920 10.396186 9.300934 7.232891 33 H 7.832071 9.862332 10.784546 9.884554 7.818410 34 H 9.911863 11.783154 12.373374 11.167115 9.128153 35 H 10.364547 11.959037 12.057225 10.495685 8.591412 36 H 8.890970 10.240589 10.008732 8.252117 6.456730 37 H 6.488084 7.952581 7.956093 6.401770 4.402012 38 H 4.372142 5.869658 6.289369 5.332341 3.573778 39 H 4.914326 6.464389 7.286303 6.765403 5.269881 21 22 23 24 25 21 H 0.000000 22 H 2.432066 0.000000 23 H 2.497262 1.790545 0.000000 24 H 3.848123 3.095701 2.496227 0.000000 25 H 4.312962 2.483219 2.516195 1.795222 0.000000 26 H 4.068021 2.538677 3.756081 3.089321 2.503750 27 C 5.452414 4.177105 4.689600 2.784528 2.722578 28 C 6.067580 5.130953 5.258680 2.919815 3.445100 29 C 7.406461 6.355896 6.470792 4.102581 4.450889 30 C 8.132943 6.766821 7.115696 4.947193 4.832728 31 C 7.695335 6.081966 6.712645 4.870374 4.346208 32 C 6.414871 4.789674 5.554279 3.923567 3.312243 33 H 6.322758 4.482806 5.539867 4.373082 3.403709 34 H 8.517244 6.742552 7.504084 5.840549 5.087649 35 H 9.228621 7.842471 8.152133 5.955590 5.832239 36 H 8.041595 7.194143 7.110425 4.644126 5.253911 37 H 5.660215 5.132142 4.982593 2.549317 3.638277 38 H 3.869909 4.066673 4.202143 2.640111 3.837978 39 H 4.371122 4.208756 5.025636 3.826795 4.343577 26 27 28 29 30 26 H 0.000000 27 C 2.150962 0.000000 28 C 3.390297 1.345840 0.000000 29 C 4.491065 2.342022 1.342185 0.000000 30 C 4.699599 2.713561 2.325824 1.341316 0.000000 31 C 3.902285 2.345102 2.674526 2.315901 1.340399 32 C 2.561110 1.346605 2.305629 2.670135 2.322907 33 H 2.284634 2.126122 3.315064 3.772983 3.313782 34 H 4.570260 3.342996 3.778942 3.320848 2.120999 35 H 5.779176 3.817344 3.330439 2.125725 1.103808 36 H 5.473221 3.341395 2.123937 1.103640 2.116582 37 H 3.782534 2.126028 1.102239 2.104903 3.315737 38 H 3.085526 2.852984 2.869581 4.118895 5.077487 39 H 2.483394 2.801148 3.338086 4.436019 5.009012 31 32 33 34 35 31 C 0.000000 32 C 1.342418 0.000000 33 H 2.105046 1.103081 0.000000 34 H 1.104456 2.122413 2.420759 0.000000 35 H 2.121022 3.325874 4.220534 2.446720 0.000000 36 H 3.317044 3.773768 4.876594 4.230102 2.446199 37 H 3.776470 3.315178 4.239265 4.880887 4.224986 38 H 5.072736 4.115254 4.614532 6.092123 6.098849 39 H 4.672354 3.639036 3.863536 5.514024 6.029555 36 37 38 39 36 H 0.000000 37 H 2.424740 0.000000 38 H 4.598173 2.305482 0.000000 39 H 5.149295 3.330226 1.793743 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.533018 -0.317079 -1.101926 2 6 0 1.676096 -0.904461 -0.257303 3 6 0 1.175993 -1.236527 1.158227 4 6 0 -0.016851 -2.202827 1.107440 5 6 0 -1.173492 -1.653277 0.247795 6 6 0 -0.653214 -1.293932 -1.157878 7 1 0 -1.463519 -0.861102 -1.788351 8 1 0 -0.333422 -2.231630 -1.671024 9 8 0 -1.716552 -0.518933 0.906201 10 6 0 -2.862161 0.074341 0.426625 11 6 0 -3.122849 1.350056 0.777481 12 6 0 -4.207907 2.013152 0.348447 13 6 0 -5.075276 1.410313 -0.476690 14 6 0 -4.833150 0.150612 -0.863432 15 6 0 -3.743819 -0.496770 -0.421509 16 1 0 -3.607607 -1.529471 -0.779613 17 1 0 -5.536337 -0.354242 -1.548828 18 1 0 -5.972268 1.945513 -0.834367 19 1 0 -4.385002 3.053621 0.671520 20 1 0 -2.419220 1.871410 1.450009 21 1 0 -1.950485 -2.456203 0.205473 22 1 0 0.322114 -3.178366 0.683719 23 1 0 -0.376621 -2.413013 2.143875 24 1 0 0.873582 -0.301612 1.685484 25 1 0 2.003055 -1.695405 1.752194 26 1 0 1.960882 -1.867883 -0.745252 27 6 0 2.910765 -0.019127 -0.191664 28 6 0 2.841616 1.265528 0.203515 29 6 0 3.942049 2.030254 0.279038 30 6 0 5.141776 1.517247 -0.031780 31 6 0 5.230061 0.238556 -0.423984 32 6 0 4.122811 -0.516289 -0.503305 33 1 0 4.224251 -1.566942 -0.823660 34 1 0 6.213514 -0.195201 -0.677950 35 1 0 6.051620 2.137989 0.040697 36 1 0 3.866814 3.081417 0.606784 37 1 0 1.871222 1.710094 0.478516 38 1 0 0.180480 0.651243 -0.677112 39 1 0 0.896566 -0.107361 -2.136309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9106221 0.1733969 0.1583116 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.5379617199 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 3.15D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 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) = -773.150392992 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0080 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16759 -10.24401 -10.23351 -10.18854 -10.18756 Alpha occ. eigenvalues -- -10.18607 -10.18263 -10.18109 -10.17694 -10.17625 Alpha occ. eigenvalues -- -10.17497 -10.17434 -10.17260 -10.17222 -10.17143 Alpha occ. eigenvalues -- -10.17069 -10.17001 -10.16992 -10.16930 -1.05628 Alpha occ. eigenvalues -- -0.87700 -0.87408 -0.82944 -0.77710 -0.75316 Alpha occ. eigenvalues -- -0.74902 -0.74755 -0.73866 -0.71344 -0.63426 Alpha occ. eigenvalues -- -0.61359 -0.60848 -0.60096 -0.59821 -0.57293 Alpha occ. eigenvalues -- -0.55590 -0.51843 -0.51580 -0.48862 -0.48050 Alpha occ. eigenvalues -- -0.46817 -0.45714 -0.45030 -0.43688 -0.43136 Alpha occ. eigenvalues -- -0.42769 -0.41669 -0.41479 -0.41222 -0.39650 Alpha occ. eigenvalues -- -0.38896 -0.38094 -0.37716 -0.36674 -0.36059 Alpha occ. eigenvalues -- -0.35351 -0.34972 -0.34047 -0.33698 -0.32841 Alpha occ. eigenvalues -- -0.32307 -0.30615 -0.29880 -0.29075 -0.25408 Alpha occ. eigenvalues -- -0.25107 -0.24227 -0.22284 Alpha virt. eigenvalues -- 0.01387 0.01628 0.01877 0.02442 0.07894 Alpha virt. eigenvalues -- 0.08112 0.08678 0.10514 0.11918 0.13207 Alpha virt. eigenvalues -- 0.13431 0.14027 0.14792 0.15588 0.15903 Alpha virt. eigenvalues -- 0.16678 0.16804 0.17718 0.17864 0.18135 Alpha virt. eigenvalues -- 0.19306 0.19474 0.19730 0.20344 0.20498 Alpha virt. eigenvalues -- 0.21424 0.22197 0.23901 0.24662 0.25148 Alpha virt. eigenvalues -- 0.25535 0.27408 0.28683 0.29471 0.29832 Alpha virt. eigenvalues -- 0.33452 0.33503 0.33798 0.36350 0.37110 Alpha virt. eigenvalues -- 0.37951 0.38079 0.38217 0.46698 0.47765 Alpha virt. eigenvalues -- 0.50646 0.51264 0.51904 0.52656 0.53864 Alpha virt. eigenvalues -- 0.54341 0.55784 0.56163 0.56638 0.57233 Alpha virt. eigenvalues -- 0.58550 0.59506 0.59798 0.60652 0.60759 Alpha virt. eigenvalues -- 0.61165 0.61410 0.61453 0.62115 0.62782 Alpha virt. eigenvalues -- 0.63184 0.63318 0.63393 0.63476 0.63856 Alpha virt. eigenvalues -- 0.64308 0.66343 0.66915 0.67216 0.68048 Alpha virt. eigenvalues -- 0.68495 0.68909 0.69988 0.71928 0.74553 Alpha virt. eigenvalues -- 0.75308 0.77571 0.78503 0.79301 0.79865 Alpha virt. eigenvalues -- 0.80549 0.82108 0.82489 0.82752 0.83237 Alpha virt. eigenvalues -- 0.83809 0.84339 0.85272 0.85744 0.86217 Alpha virt. eigenvalues -- 0.87188 0.87946 0.88555 0.89049 0.90353 Alpha virt. eigenvalues -- 0.90861 0.91755 0.92015 0.93456 0.94113 Alpha virt. eigenvalues -- 0.95509 0.97739 0.98055 0.98391 0.98925 Alpha virt. eigenvalues -- 1.00329 1.01148 1.02430 1.05170 1.05677 Alpha virt. eigenvalues -- 1.07704 1.10175 1.10792 1.13671 1.14910 Alpha virt. eigenvalues -- 1.15695 1.18943 1.19341 1.21994 1.22702 Alpha virt. eigenvalues -- 1.23361 1.23673 1.24587 1.26553 1.27915 Alpha virt. eigenvalues -- 1.29934 1.32438 1.35161 1.37075 1.39628 Alpha virt. eigenvalues -- 1.42131 1.43146 1.44090 1.45866 1.46690 Alpha virt. eigenvalues -- 1.48579 1.49572 1.50102 1.51381 1.51749 Alpha virt. eigenvalues -- 1.52177 1.53210 1.53311 1.53774 1.56923 Alpha virt. eigenvalues -- 1.59600 1.65869 1.68450 1.71162 1.72791 Alpha virt. eigenvalues -- 1.72903 1.76435 1.77737 1.81244 1.83359 Alpha virt. eigenvalues -- 1.85328 1.85794 1.86638 1.87560 1.89375 Alpha virt. eigenvalues -- 1.91925 1.92315 1.93360 1.94928 1.96147 Alpha virt. eigenvalues -- 1.97219 1.97670 1.98602 1.99412 2.00036 Alpha virt. eigenvalues -- 2.00747 2.02315 2.03568 2.06098 2.07768 Alpha virt. eigenvalues -- 2.11092 2.12150 2.14980 2.15281 2.15997 Alpha virt. eigenvalues -- 2.17503 2.18293 2.19264 2.20839 2.22661 Alpha virt. eigenvalues -- 2.22931 2.23400 2.25037 2.25465 2.26911 Alpha virt. eigenvalues -- 2.29951 2.31527 2.33564 2.34223 2.35278 Alpha virt. eigenvalues -- 2.35760 2.36805 2.37502 2.38205 2.42228 Alpha virt. eigenvalues -- 2.44108 2.45554 2.47153 2.50626 2.53690 Alpha virt. eigenvalues -- 2.55602 2.58591 2.60785 2.61581 2.63571 Alpha virt. eigenvalues -- 2.66113 2.67585 2.70707 2.72309 2.73926 Alpha virt. eigenvalues -- 2.74735 2.77392 2.78185 2.80534 2.81805 Alpha virt. eigenvalues -- 2.83451 2.84564 2.85872 2.85927 2.87128 Alpha virt. eigenvalues -- 2.88163 2.97089 3.00167 3.07701 3.15226 Alpha virt. eigenvalues -- 3.26314 3.57141 3.57357 4.10961 4.13589 Alpha virt. eigenvalues -- 4.13739 4.13912 4.14237 4.17489 4.20667 Alpha virt. eigenvalues -- 4.25685 4.26970 4.34951 4.35863 4.38101 Alpha virt. eigenvalues -- 4.42745 4.49883 4.57802 4.61965 4.70454 Alpha virt. eigenvalues -- 4.77127 4.83655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079882 0.357625 -0.042033 -0.019276 -0.029840 0.333236 2 C 0.357625 5.092000 0.363809 -0.034767 -0.011587 -0.031934 3 C -0.042033 0.363809 5.076159 0.338383 -0.029534 -0.021259 4 C -0.019276 -0.034767 0.338383 5.101609 0.380059 -0.047760 5 C -0.029840 -0.011587 -0.029534 0.380059 4.786292 0.351475 6 C 0.333236 -0.031934 -0.021259 -0.047760 0.351475 5.174264 7 H -0.031266 0.004018 -0.000055 0.004829 -0.031855 0.363147 8 H -0.037429 -0.005824 -0.000378 -0.001783 -0.029744 0.351518 9 O 0.000449 -0.002628 0.000358 -0.048628 0.208880 -0.049313 10 C -0.000045 -0.000026 -0.000047 0.002670 -0.031647 -0.003650 11 C -0.000019 0.000015 -0.000013 -0.000226 0.002899 0.000225 12 C -0.000009 0.000000 0.000000 0.000004 -0.000144 0.000013 13 C 0.000002 0.000000 0.000000 0.000000 0.000001 0.000007 14 C -0.000007 0.000000 0.000000 -0.000003 0.000691 -0.000249 15 C 0.000177 -0.000008 0.000006 0.000135 -0.002672 -0.003316 16 H 0.000097 -0.000003 0.000001 -0.000194 0.003761 -0.001048 17 H 0.000000 0.000000 0.000000 0.000000 -0.000006 -0.000004 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 20 H 0.000002 -0.000005 0.000002 -0.000039 -0.000334 0.000021 21 H 0.005478 -0.000270 0.005835 -0.047185 0.366577 -0.059158 22 H -0.000451 -0.005443 -0.038986 0.360580 -0.033241 -0.000516 23 H -0.000094 0.004337 -0.031711 0.358533 -0.029801 0.005566 24 H -0.005914 -0.036442 0.368984 -0.034954 -0.009028 0.000256 25 H 0.005712 -0.036738 0.363692 -0.032588 0.004401 -0.000096 26 H -0.051953 0.358810 -0.048828 -0.002693 -0.002030 -0.003078 27 C -0.033497 0.358783 -0.040902 0.003987 0.000175 0.003378 28 C -0.005954 -0.068909 -0.005633 0.000267 0.000001 0.000320 29 C 0.000280 0.007690 0.000169 0.000003 0.000000 0.000001 30 C 0.000016 0.000658 0.000029 0.000000 0.000000 0.000000 31 C -0.000306 0.008895 -0.000319 0.000004 0.000000 0.000003 32 C 0.001428 -0.047031 -0.002122 -0.000037 -0.000005 -0.000121 33 H 0.000277 -0.014080 0.000379 -0.000040 0.000000 -0.000023 34 H 0.000002 -0.000233 0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000013 0.000000 0.000000 0.000000 0.000000 36 H 0.000001 -0.000231 0.000000 0.000000 0.000000 0.000000 37 H 0.001712 -0.011106 0.000698 -0.000092 0.000009 -0.000145 38 H 0.367729 -0.035660 -0.005472 -0.000024 -0.008548 -0.036435 39 H 0.365235 -0.036208 0.005452 -0.000013 0.004152 -0.031743 7 8 9 10 11 12 1 C -0.031266 -0.037429 0.000449 -0.000045 -0.000019 -0.000009 2 C 0.004018 -0.005824 -0.002628 -0.000026 0.000015 0.000000 3 C -0.000055 -0.000378 0.000358 -0.000047 -0.000013 0.000000 4 C 0.004829 -0.001783 -0.048628 0.002670 -0.000226 0.000004 5 C -0.031855 -0.029744 0.208880 -0.031647 0.002899 -0.000144 6 C 0.363147 0.351518 -0.049313 -0.003650 0.000225 0.000013 7 H 0.580669 -0.032588 -0.004324 0.004003 -0.000312 -0.000029 8 H -0.032588 0.614523 0.003293 0.000141 -0.000002 0.000000 9 O -0.004324 0.003293 8.322915 0.266209 -0.055505 0.004167 10 C 0.004003 0.000141 0.266209 4.482872 0.548919 -0.007426 11 C -0.000312 -0.000002 -0.055505 0.548919 4.987110 0.549449 12 C -0.000029 0.000000 0.004167 -0.007426 0.549449 4.818133 13 C -0.000038 0.000000 0.000117 -0.051225 -0.033432 0.567694 14 C 0.000058 0.000005 0.004621 0.001591 -0.052365 -0.030575 15 C 0.006319 -0.000169 -0.065218 0.464078 -0.071035 -0.056776 16 H -0.000032 0.000092 -0.008064 -0.048306 0.006514 0.000995 17 H 0.000001 0.000000 -0.000055 0.003632 0.001060 0.005623 18 H 0.000000 0.000000 0.000003 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0.000000 0.000000 -0.000106 -0.000028 0.000012 -0.000001 25 26 27 28 29 30 1 C 0.005712 -0.051953 -0.033497 -0.005954 0.000280 0.000016 2 C -0.036738 0.358810 0.358783 -0.068909 0.007690 0.000658 3 C 0.363692 -0.048828 -0.040902 -0.005633 0.000169 0.000029 4 C -0.032588 -0.002693 0.003987 0.000267 0.000003 0.000000 5 C 0.004401 -0.002030 0.000175 0.000001 0.000000 0.000000 6 C -0.000096 -0.003078 0.003378 0.000320 0.000001 0.000000 7 H 0.000012 -0.000004 -0.000092 -0.000004 0.000000 0.000000 8 H -0.000031 0.006216 0.000001 0.000008 0.000000 0.000000 9 O 0.000065 0.000023 0.000082 -0.000044 0.000000 0.000000 10 C -0.000001 0.000004 0.000000 -0.000002 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 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-0.050962 -0.061072 -0.039600 33 H 0.000255 0.008798 -0.046161 0.008083 0.000618 0.006027 34 H 0.000002 -0.000016 0.004118 0.001322 0.005483 -0.045808 35 H 0.000000 0.000000 0.001203 0.005589 -0.045056 0.354727 36 H 0.000001 0.000004 0.003708 -0.040400 0.352930 -0.045333 37 H 0.000088 0.000078 -0.049570 0.351949 -0.047477 0.005705 38 H -0.000013 0.005793 -0.006709 0.002912 0.000009 -0.000003 39 H -0.000161 -0.004254 -0.000498 0.000120 -0.000098 -0.000009 31 32 33 34 35 36 1 C -0.000306 0.001428 0.000277 0.000002 0.000000 0.000001 2 C 0.008895 -0.047031 -0.014080 -0.000233 0.000013 -0.000231 3 C -0.000319 -0.002122 0.000379 0.000002 0.000000 0.000000 4 C 0.000004 -0.000037 -0.000040 0.000000 0.000000 0.000000 5 C 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000 6 C 0.000003 -0.000121 -0.000023 0.000000 0.000000 0.000000 7 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 -0.000011 -0.000001 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000004 -0.000002 0.000000 0.000000 0.000000 23 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 24 H 0.000016 0.000032 0.000002 0.000000 0.000000 0.000004 25 H -0.000123 0.002441 0.000255 0.000002 0.000000 0.000001 26 H 0.000454 -0.007396 0.008798 -0.000016 0.000000 0.000004 27 C -0.014633 0.567363 -0.046161 0.004118 0.001203 0.003708 28 C -0.061769 -0.050962 0.008083 0.001322 0.005589 -0.040400 29 C -0.025793 -0.061072 0.000618 0.005483 -0.045056 0.352930 30 C 0.577854 -0.039600 0.006027 -0.045808 0.354727 -0.045333 31 C 4.848453 0.525598 -0.052175 0.352042 -0.045513 0.005434 32 C 0.525598 4.987990 0.350544 -0.039796 0.005547 0.001442 33 H -0.052175 0.350544 0.631672 -0.007641 -0.000249 0.000028 34 H 0.352042 -0.039796 -0.007641 0.618597 -0.007490 -0.000251 35 H -0.045513 0.005547 -0.000249 -0.007490 0.619814 -0.007384 36 H 0.005434 0.001442 0.000028 -0.000251 -0.007384 0.616645 37 H 0.000711 0.007388 -0.000223 0.000028 -0.000243 -0.007283 38 H 0.000010 0.000036 0.000003 0.000000 0.000000 0.000004 39 H -0.000035 0.000864 0.000039 0.000000 0.000000 0.000001 37 38 39 1 C 0.001712 0.367729 0.365235 2 C -0.011106 -0.035660 -0.036208 3 C 0.000698 -0.005472 0.005452 4 C -0.000092 -0.000024 -0.000013 5 C 0.000009 -0.008548 0.004152 6 C -0.000145 -0.036435 -0.031743 7 H 0.000008 -0.003371 -0.002748 8 H 0.000000 0.005505 -0.004225 9 O -0.000016 0.006301 0.000082 10 C -0.000006 0.001393 -0.000053 11 C 0.000002 0.000446 -0.000007 12 C 0.000000 -0.000004 0.000000 13 C 0.000000 0.000003 0.000000 14 C 0.000000 -0.000016 0.000000 15 C 0.000000 -0.000011 0.000004 16 H 0.000000 0.000007 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 -0.000001 0.000000 20 H 0.000017 0.000234 0.000000 21 H -0.000001 0.000117 -0.000106 22 H 0.000000 0.000088 -0.000028 23 H 0.000004 -0.000028 0.000012 24 H 0.002126 0.003689 -0.000001 25 H 0.000088 -0.000013 -0.000161 26 H 0.000078 0.005793 -0.004254 27 C -0.049570 -0.006709 -0.000498 28 C 0.351949 0.002912 0.000120 29 C -0.047477 0.000009 -0.000098 30 C 0.005705 -0.000003 -0.000009 31 C 0.000711 0.000010 -0.000035 32 C 0.007388 0.000036 0.000864 33 H -0.000223 0.000003 0.000039 34 H 0.000028 0.000000 0.000000 35 H -0.000243 0.000000 0.000000 36 H -0.007283 0.000004 0.000001 37 H 0.619539 0.003846 0.000133 38 H 0.003846 0.584746 -0.033613 39 H 0.000133 -0.033613 0.602481 Mulliken charges: 1 1 C -0.261246 2 C -0.177521 3 C -0.256669 4 C -0.280760 5 C 0.140641 6 C -0.293583 7 H 0.148170 8 H 0.129177 9 O -0.554965 10 C 0.411596 11 C -0.188507 12 C -0.115693 13 C -0.133251 14 C -0.124022 15 C -0.191874 16 H 0.127815 17 H 0.124413 18 H 0.118374 19 H 0.125138 20 H 0.125156 21 H 0.123030 22 H 0.131541 23 H 0.142834 24 H 0.149469 25 H 0.132643 26 H 0.113954 27 C 0.217852 28 C -0.190339 29 C -0.124557 30 C -0.125115 31 C -0.118806 32 C -0.202517 33 H 0.113869 34 H 0.119639 35 H 0.119043 36 H 0.120683 37 H 0.122122 38 H 0.147037 39 H 0.135227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021018 2 C -0.063567 3 C 0.025443 4 C -0.006385 5 C 0.263671 6 C -0.016236 9 O -0.554965 10 C 0.411596 11 C -0.063351 12 C 0.009445 13 C -0.014877 14 C 0.000391 15 C -0.064059 27 C 0.217852 28 C -0.068218 29 C -0.003874 30 C -0.006071 31 C 0.000834 32 C -0.088647 Electronic spatial extent (au): = 6785.9474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0337 Y= -0.7923 Z= -0.7257 Tot= 1.0750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.8975 YY= -104.4519 ZZ= -114.8729 XY= -0.7708 XZ= 2.9575 YZ= 3.2624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5099 YY= 4.9555 ZZ= -5.4655 XY= -0.7708 XZ= 2.9575 YZ= 3.2624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0196 YYY= 3.3546 ZZZ= 3.7547 XYY= -5.0738 XXY= 9.2551 XXZ= -22.9672 XZZ= -7.5136 YZZ= -4.5604 YYZ= 7.5193 XYZ= 0.0977 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7192.2322 YYYY= -1253.6433 ZZZZ= -525.8775 XXXY= -20.7301 XXXZ= 79.3875 YYYX= -1.5263 YYYZ= 20.4639 ZZZX= 1.1028 ZZZY= -1.9590 XXYY= -1374.7390 XXZZ= -1396.4482 YYZZ= -305.4644 XXYZ= 36.1885 YYXZ= -1.2502 ZZXY= -4.3331 N-N= 1.362537961720D+03 E-N=-4.518367431023D+03 KE= 7.670316256582D+02 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 -0.004580572 -0.004740055 -0.008254230 2 6 -0.003984472 0.002691377 0.002961942 3 6 0.007567211 -0.002981842 0.008450995 4 6 0.010671220 -0.000209608 0.006959897 5 6 -0.001232685 0.022356054 0.003657452 6 6 -0.006534397 0.007996803 -0.010701042 7 1 0.001912466 0.000448499 0.011516296 8 1 0.005963134 -0.007743339 -0.002241330 9 8 0.007002015 -0.011259289 -0.000784170 10 6 -0.015798615 0.009760924 0.037485085 11 6 0.005253108 -0.063545132 0.053162781 12 6 0.016425994 -0.058269670 -0.018474461 13 6 0.015510734 -0.010280477 -0.072665930 14 6 -0.001158538 0.047656518 -0.043888564 15 6 -0.018072236 0.074659978 0.026231134 16 1 0.001849979 -0.009456962 0.001135253 17 1 -0.000132129 -0.006661601 0.008150305 18 1 -0.002452387 0.001630380 0.009697330 19 1 -0.002795826 0.008767577 0.004942191 20 1 -0.001132090 0.009040001 -0.003617628 21 1 -0.007616268 -0.008433192 -0.000153575 22 1 0.004725695 -0.008132224 -0.006855109 23 1 -0.010730762 0.001114770 -0.006120567 24 1 -0.005665247 0.009136281 0.003277656 25 1 0.000480864 -0.001406245 -0.011911386 26 1 0.003151971 -0.009061846 -0.000677247 27 6 0.026589788 0.047050833 -0.024719745 28 6 0.048348274 -0.018034169 -0.046889101 29 6 0.013258833 -0.065554971 -0.017057261 30 6 -0.037237755 -0.053119718 0.031161067 31 6 -0.048250234 0.014877771 0.047545478 32 6 -0.015025097 0.063461686 0.019508153 33 1 0.002869434 -0.006948654 -0.003888596 34 1 0.006941186 -0.001626381 -0.007039513 35 1 0.004895261 0.006858792 -0.004754946 36 1 -0.001039463 0.009380216 0.001539946 37 1 -0.005887975 0.003095412 0.005206230 38 1 -0.005387005 0.008438654 0.004762539 39 1 0.011296585 -0.000957147 0.003342671 ------------------------------------------------------------------- Cartesian Forces: Max 0.074659978 RMS 0.022724839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064431627 RMS 0.014317321 Search for a local minimum. Step number 1 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00442 0.00461 0.00492 0.00571 0.01433 Eigenvalues --- 0.01797 0.01849 0.01976 0.02004 0.02621 Eigenvalues --- 0.02773 0.02799 0.02807 0.02813 0.02822 Eigenvalues --- 0.02830 0.02841 0.02845 0.02859 0.02863 Eigenvalues --- 0.02866 0.02866 0.02869 0.02872 0.02875 Eigenvalues --- 0.02882 0.03627 0.03802 0.03876 0.04437 Eigenvalues --- 0.04713 0.04764 0.04857 0.05158 0.05443 Eigenvalues --- 0.05824 0.06220 0.06354 0.07494 0.07932 Eigenvalues --- 0.08006 0.08150 0.08203 0.08246 0.09043 Eigenvalues --- 0.12064 0.13300 0.15381 0.15634 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17888 Eigenvalues --- 0.20741 0.21997 0.22000 0.22000 0.22000 Eigenvalues --- 0.23453 0.23470 0.24971 0.24991 0.25000 Eigenvalues --- 0.26974 0.27124 0.27558 0.28530 0.28583 Eigenvalues --- 0.28806 0.30299 0.31755 0.31864 0.31883 Eigenvalues --- 0.31884 0.31943 0.31943 0.32000 0.32063 Eigenvalues --- 0.32115 0.32160 0.33194 0.33225 0.33229 Eigenvalues --- 0.33236 0.33265 0.33268 0.33283 0.33344 Eigenvalues --- 0.33436 0.33519 0.42527 0.49674 0.49772 Eigenvalues --- 0.49887 0.50063 0.50229 0.55513 0.56000 Eigenvalues --- 0.56306 0.56461 0.56692 0.56750 0.56965 Eigenvalues --- 0.57108 RFO step: Lambda=-7.69296871D-02 EMin= 4.42367401D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.04790629 RMS(Int)= 0.00051146 Iteration 2 RMS(Cart)= 0.00088364 RMS(Int)= 0.00004415 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00004415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90615 0.00190 0.00000 0.00495 0.00496 2.91111 R2 2.90583 0.00107 0.00000 0.00183 0.00183 2.90766 R3 2.10634 -0.01100 0.00000 -0.02297 -0.02297 2.08337 R4 2.10948 -0.01178 0.00000 -0.02472 -0.02472 2.08476 R5 2.90557 0.00428 0.00000 0.00929 0.00931 2.91488 R6 2.11056 -0.00934 0.00000 -0.01961 -0.01961 2.09095 R7 2.87371 0.00304 0.00000 0.00666 0.00666 2.88036 R8 2.90256 0.00026 0.00000 0.00119 0.00118 2.90374 R9 2.10729 -0.01122 0.00000 -0.02347 -0.02347 2.08383 R10 2.11058 -0.01196 0.00000 -0.02512 -0.02512 2.08546 R11 2.91460 -0.00504 0.00000 -0.01222 -0.01223 2.90237 R12 2.10949 -0.01118 0.00000 -0.02346 -0.02346 2.08603 R13 2.11093 -0.01221 0.00000 -0.02566 -0.02566 2.08527 R14 2.91271 -0.00221 0.00000 -0.00464 -0.00465 2.90806 R15 2.68258 0.00813 0.00000 0.01346 0.01346 2.69604 R16 2.11295 -0.01063 0.00000 -0.02241 -0.02241 2.09053 R17 2.10553 -0.01156 0.00000 -0.02411 -0.02411 2.08141 R18 2.10843 -0.00990 0.00000 -0.02073 -0.02073 2.08770 R19 2.60096 -0.00290 0.00000 -0.00420 -0.00420 2.59676 R20 2.54833 0.05572 0.00000 0.07297 0.07300 2.62133 R21 2.55136 0.05588 0.00000 0.07375 0.07378 2.62513 R22 2.53612 0.05620 0.00000 0.07235 0.07234 2.60847 R23 2.08659 -0.00934 0.00000 -0.01898 -0.01898 2.06760 R24 2.53293 0.06443 0.00000 0.08302 0.08298 2.61592 R25 2.08583 -0.01029 0.00000 -0.02088 -0.02088 2.06495 R26 2.53184 0.06294 0.00000 0.08110 0.08108 2.61292 R27 2.08639 -0.01013 0.00000 -0.02057 -0.02057 2.06581 R28 2.53607 0.06002 0.00000 0.07759 0.07760 2.61366 R29 2.08652 -0.01032 0.00000 -0.02097 -0.02097 2.06555 R30 2.08150 -0.00895 0.00000 -0.01805 -0.01805 2.06345 R31 2.54327 0.06152 0.00000 0.08027 0.08027 2.62354 R32 2.54472 0.05983 0.00000 0.07827 0.07827 2.62298 R33 2.53636 0.05960 0.00000 0.07694 0.07694 2.61330 R34 2.08293 -0.00835 0.00000 -0.01689 -0.01689 2.06604 R35 2.53472 0.06152 0.00000 0.07933 0.07933 2.61405 R36 2.08558 -0.00949 0.00000 -0.01925 -0.01925 2.06633 R37 2.53299 0.06187 0.00000 0.07951 0.07951 2.61250 R38 2.08589 -0.00965 0.00000 -0.01960 -0.01960 2.06630 R39 2.53680 0.06026 0.00000 0.07785 0.07785 2.61465 R40 2.08712 -0.01001 0.00000 -0.02035 -0.02035 2.06677 R41 2.08452 -0.00817 0.00000 -0.01656 -0.01656 2.06796 A1 1.92916 0.00274 0.00000 0.01034 0.01034 1.93950 A2 1.93647 -0.00224 0.00000 -0.00889 -0.00890 1.92757 A3 1.91623 0.00023 0.00000 0.00153 0.00151 1.91774 A4 1.89838 0.00022 0.00000 0.00072 0.00075 1.89914 A5 1.91439 -0.00111 0.00000 -0.00189 -0.00192 1.91246 A6 1.86811 0.00005 0.00000 -0.00224 -0.00225 1.86587 A7 1.92448 -0.00342 0.00000 -0.00862 -0.00863 1.91585 A8 1.85360 0.00127 0.00000 0.00391 0.00389 1.85749 A9 1.98758 0.00015 0.00000 -0.00027 -0.00025 1.98733 A10 1.87429 -0.00019 0.00000 -0.00221 -0.00219 1.87210 A11 1.92845 0.00396 0.00000 0.01436 0.01436 1.94281 A12 1.89024 -0.00190 0.00000 -0.00784 -0.00783 1.88241 A13 1.93695 0.00090 0.00000 0.00510 0.00511 1.94206 A14 1.92030 -0.00026 0.00000 -0.00376 -0.00377 1.91653 A15 1.91503 -0.00053 0.00000 -0.00010 -0.00012 1.91491 A16 1.90972 -0.00083 0.00000 -0.00290 -0.00289 1.90682 A17 1.91155 0.00093 0.00000 0.00380 0.00378 1.91533 A18 1.86903 -0.00025 0.00000 -0.00239 -0.00239 1.86664 A19 1.95699 0.00064 0.00000 0.00340 0.00339 1.96039 A20 1.90342 0.00082 0.00000 0.00550 0.00552 1.90893 A21 1.91539 0.00181 0.00000 0.00830 0.00831 1.92370 A22 1.90449 -0.00189 0.00000 -0.01199 -0.01201 1.89248 A23 1.92054 -0.00184 0.00000 -0.00755 -0.00757 1.91297 A24 1.86037 0.00045 0.00000 0.00225 0.00214 1.86251 A25 1.91584 0.00276 0.00000 0.00722 0.00719 1.92303 A26 1.88925 -0.00683 0.00000 -0.02572 -0.02567 1.86358 A27 1.86122 0.00231 0.00000 0.01158 0.01163 1.87285 A28 1.94531 0.00299 0.00000 0.00979 0.00982 1.95513 A29 1.94708 -0.00286 0.00000 -0.00962 -0.00968 1.93740 A30 1.90238 0.00143 0.00000 0.00620 0.00625 1.90863 A31 1.95554 -0.00110 0.00000 -0.00179 -0.00179 1.95374 A32 1.91223 0.00090 0.00000 0.00446 0.00445 1.91668 A33 1.90660 0.00152 0.00000 0.00553 0.00551 1.91211 A34 1.94028 -0.00027 0.00000 -0.00387 -0.00386 1.93642 A35 1.89679 -0.00110 0.00000 -0.00588 -0.00589 1.89090 A36 1.84905 0.00013 0.00000 0.00185 0.00181 1.85086 A37 2.09584 0.00387 0.00000 0.00984 0.00984 2.10568 A38 2.06920 -0.01275 0.00000 -0.03162 -0.03174 2.03745 A39 2.18963 -0.00216 0.00000 -0.00468 -0.00479 2.18484 A40 2.02347 0.01502 0.00000 0.03725 0.03723 2.06070 A41 2.14187 -0.00853 0.00000 -0.02468 -0.02466 2.11721 A42 2.07368 0.00116 0.00000 0.00146 0.00145 2.07513 A43 2.06762 0.00737 0.00000 0.02322 0.02321 2.09083 A44 2.09182 0.00183 0.00000 0.00620 0.00616 2.09799 A45 2.09659 -0.00281 0.00000 -0.00974 -0.00972 2.08687 A46 2.09477 0.00098 0.00000 0.00354 0.00356 2.09832 A47 2.07559 -0.00017 0.00000 0.00203 0.00198 2.07757 A48 2.10267 0.00032 0.00000 -0.00021 -0.00018 2.10249 A49 2.10492 -0.00014 0.00000 -0.00182 -0.00180 2.10312 A50 2.10040 0.00083 0.00000 0.00438 0.00437 2.10477 A51 2.08748 0.00176 0.00000 0.00544 0.00544 2.09292 A52 2.09531 -0.00259 0.00000 -0.00982 -0.00982 2.08549 A53 2.13278 -0.00895 0.00000 -0.02490 -0.02485 2.10793 A54 2.11773 0.00057 0.00000 -0.00125 -0.00127 2.11646 A55 2.03263 0.00838 0.00000 0.02615 0.02612 2.05875 A56 2.12549 -0.00156 0.00000 -0.00370 -0.00370 2.12178 A57 2.10116 0.00048 0.00000 0.00148 0.00148 2.10264 A58 2.05625 0.00109 0.00000 0.00224 0.00223 2.05849 A59 2.11561 -0.00046 0.00000 -0.00155 -0.00155 2.11406 A60 2.09843 -0.00102 0.00000 -0.00362 -0.00362 2.09480 A61 2.06914 0.00148 0.00000 0.00517 0.00517 2.07431 A62 2.09715 0.00015 0.00000 0.00077 0.00077 2.09792 A63 2.09843 -0.00131 0.00000 -0.00471 -0.00471 2.09372 A64 2.08756 0.00116 0.00000 0.00396 0.00396 2.09152 A65 2.08469 -0.00047 0.00000 -0.00067 -0.00067 2.08402 A66 2.10246 -0.00027 0.00000 -0.00146 -0.00146 2.10100 A67 2.09601 0.00075 0.00000 0.00214 0.00214 2.09814 A68 2.09368 0.00027 0.00000 0.00109 0.00109 2.09477 A69 2.09507 0.00036 0.00000 0.00119 0.00119 2.09626 A70 2.09443 -0.00063 0.00000 -0.00227 -0.00227 2.09216 A71 2.11896 -0.00057 0.00000 -0.00186 -0.00186 2.11710 A72 2.09628 -0.00198 0.00000 -0.00700 -0.00700 2.08927 A73 2.06791 0.00255 0.00000 0.00888 0.00888 2.07679 D1 -0.99806 0.00124 0.00000 0.00772 0.00772 -0.99033 D2 1.02728 -0.00001 0.00000 0.00293 0.00294 1.03021 D3 3.10592 -0.00141 0.00000 -0.00431 -0.00430 3.10162 D4 1.10946 0.00186 0.00000 0.00964 0.00962 1.11908 D5 3.13479 0.00061 0.00000 0.00485 0.00483 3.13963 D6 -1.06975 -0.00079 0.00000 -0.00239 -0.00240 -1.07215 D7 -3.11230 0.00070 0.00000 0.00239 0.00238 -3.10992 D8 -1.08696 -0.00054 0.00000 -0.00240 -0.00241 -1.08937 D9 0.99168 -0.00195 0.00000 -0.00964 -0.00965 0.98203 D10 0.99770 -0.00128 0.00000 -0.00636 -0.00637 0.99133 D11 -3.12347 -0.00174 0.00000 -0.00935 -0.00936 -3.13283 D12 -1.10511 -0.00023 0.00000 -0.00155 -0.00154 -1.10664 D13 -1.13236 -0.00039 0.00000 -0.00236 -0.00237 -1.13473 D14 1.02965 -0.00085 0.00000 -0.00535 -0.00537 1.02429 D15 3.04802 0.00067 0.00000 0.00246 0.00246 3.05048 D16 3.11304 0.00005 0.00000 0.00098 0.00097 3.11401 D17 -1.00814 -0.00041 0.00000 -0.00201 -0.00202 -1.01016 D18 1.01023 0.00110 0.00000 0.00579 0.00580 1.01603 D19 0.99203 -0.00170 0.00000 -0.00984 -0.00983 0.98220 D20 -1.12414 -0.00107 0.00000 -0.00704 -0.00702 -1.13116 D21 3.10699 -0.00030 0.00000 -0.00183 -0.00181 3.10518 D22 -1.02031 -0.00132 0.00000 -0.00876 -0.00877 -1.02908 D23 -3.13648 -0.00070 0.00000 -0.00595 -0.00595 3.14075 D24 1.09465 0.00007 0.00000 -0.00074 -0.00074 1.09391 D25 -3.07852 -0.00111 0.00000 -0.00596 -0.00598 -3.08450 D26 1.08849 -0.00049 0.00000 -0.00316 -0.00317 1.08532 D27 -0.96356 0.00028 0.00000 0.00205 0.00204 -0.96152 D28 0.94592 -0.00043 0.00000 0.00160 0.00161 0.94752 D29 -2.22205 -0.00033 0.00000 0.00238 0.00238 -2.21967 D30 -1.23117 0.00086 0.00000 0.00184 0.00182 -1.22936 D31 1.88404 0.00096 0.00000 0.00262 0.00259 1.88664 D32 3.00360 -0.00003 0.00000 0.00103 0.00104 3.00464 D33 -0.16437 0.00008 0.00000 0.00181 0.00182 -0.16255 D34 -0.98108 0.00016 0.00000 0.00415 0.00418 -0.97690 D35 1.13020 -0.00125 0.00000 -0.00499 -0.00499 1.12521 D36 -3.12106 0.00079 0.00000 0.00556 0.00558 -3.11548 D37 1.14130 -0.00013 0.00000 0.00082 0.00083 1.14213 D38 -3.03060 -0.00154 0.00000 -0.00832 -0.00833 -3.03894 D39 -0.99867 0.00049 0.00000 0.00222 0.00223 -0.99644 D40 -3.09808 -0.00037 0.00000 -0.00156 -0.00155 -3.09964 D41 -0.98681 -0.00178 0.00000 -0.01069 -0.01072 -0.99753 D42 1.04512 0.00025 0.00000 -0.00015 -0.00015 1.04497 D43 0.95144 -0.00051 0.00000 -0.00542 -0.00544 0.94600 D44 -1.17537 -0.00157 0.00000 -0.00568 -0.00569 -1.18106 D45 3.06320 -0.00101 0.00000 -0.00599 -0.00595 3.05725 D46 -1.15922 -0.00067 0.00000 -0.00638 -0.00638 -1.16559 D47 2.99716 -0.00173 0.00000 -0.00664 -0.00663 2.99053 D48 0.95255 -0.00116 0.00000 -0.00695 -0.00689 0.94566 D49 3.08850 0.00094 0.00000 0.00218 0.00213 3.09063 D50 0.96169 -0.00012 0.00000 0.00192 0.00188 0.96357 D51 -1.08292 0.00044 0.00000 0.00161 0.00162 -1.08130 D52 -0.96122 0.00213 0.00000 0.00939 0.00937 -0.95184 D53 -3.10745 0.00196 0.00000 0.00773 0.00771 -3.09973 D54 1.14728 0.00260 0.00000 0.01121 0.01118 1.15847 D55 1.13175 -0.00267 0.00000 -0.01175 -0.01175 1.12001 D56 -1.01448 -0.00285 0.00000 -0.01341 -0.01340 -1.02788 D57 -3.04294 -0.00220 0.00000 -0.00993 -0.00993 -3.05287 D58 -3.02039 -0.00073 0.00000 -0.00364 -0.00362 -3.02401 D59 1.11656 -0.00090 0.00000 -0.00529 -0.00528 1.11129 D60 -0.91189 -0.00026 0.00000 -0.00182 -0.00181 -0.91370 D61 -3.01333 0.00199 0.00000 0.01344 0.01339 -2.99993 D62 1.16126 0.00119 0.00000 0.01527 0.01532 1.17658 D63 -0.99539 0.00179 0.00000 0.01654 0.01653 -0.97886 D64 -2.78026 -0.00183 0.00000 -0.01379 -0.01353 -2.79379 D65 0.31420 0.00168 0.00000 0.01247 0.01221 0.32641 D66 3.13051 0.00175 0.00000 0.01382 0.01373 -3.13894 D67 -0.01724 0.00183 0.00000 0.01439 0.01431 -0.00293 D68 0.03161 -0.00105 0.00000 -0.00905 -0.00914 0.02248 D69 -3.11614 -0.00097 0.00000 -0.00848 -0.00856 -3.12470 D70 -3.12467 -0.00174 0.00000 -0.01502 -0.01526 -3.13993 D71 0.02760 -0.00177 0.00000 -0.01493 -0.01511 0.01249 D72 -0.02911 0.00104 0.00000 0.00900 0.00912 -0.01999 D73 3.12316 0.00101 0.00000 0.00910 0.00927 3.13242 D74 -0.01474 0.00047 0.00000 0.00312 0.00302 -0.01172 D75 3.12989 0.00047 0.00000 0.00342 0.00337 3.13326 D76 3.13299 0.00041 0.00000 0.00262 0.00252 3.13551 D77 -0.00556 0.00041 0.00000 0.00292 0.00287 -0.00270 D78 -0.00626 0.00057 0.00000 0.00424 0.00423 -0.00203 D79 3.13951 0.00013 0.00000 0.00117 0.00120 3.14071 D80 3.13230 0.00056 0.00000 0.00392 0.00385 3.13615 D81 -0.00511 0.00013 0.00000 0.00085 0.00082 -0.00429 D82 0.00854 -0.00058 0.00000 -0.00421 -0.00416 0.00439 D83 -3.13381 -0.00059 0.00000 -0.00424 -0.00419 -3.13801 D84 -3.13723 -0.00014 0.00000 -0.00113 -0.00113 -3.13836 D85 0.00360 -0.00015 0.00000 -0.00116 -0.00116 0.00244 D86 0.00994 -0.00044 0.00000 -0.00310 -0.00306 0.00688 D87 3.14135 -0.00045 0.00000 -0.00334 -0.00335 3.13800 D88 -3.13088 -0.00043 0.00000 -0.00308 -0.00303 -3.13392 D89 0.00053 -0.00044 0.00000 -0.00331 -0.00332 -0.00280 D90 3.12155 -0.00006 0.00000 -0.00052 -0.00052 3.12102 D91 -0.01424 -0.00013 0.00000 -0.00099 -0.00099 -0.01523 D92 0.00568 -0.00015 0.00000 -0.00127 -0.00127 0.00441 D93 -3.13011 -0.00022 0.00000 -0.00174 -0.00174 -3.13184 D94 -3.11556 -0.00009 0.00000 -0.00081 -0.00081 -3.11637 D95 0.01654 0.00022 0.00000 0.00157 0.00156 0.01810 D96 0.00068 -0.00003 0.00000 -0.00015 -0.00015 0.00053 D97 3.13278 0.00028 0.00000 0.00223 0.00222 3.13500 D98 -0.00899 0.00028 0.00000 0.00220 0.00220 -0.00679 D99 -3.13982 -0.00009 0.00000 -0.00067 -0.00066 -3.14048 D100 3.12689 0.00034 0.00000 0.00263 0.00263 3.12952 D101 -0.00394 -0.00003 0.00000 -0.00024 -0.00023 -0.00417 D102 0.00576 -0.00021 0.00000 -0.00165 -0.00165 0.00410 D103 -3.12818 -0.00041 0.00000 -0.00321 -0.00321 -3.13140 D104 3.13666 0.00014 0.00000 0.00114 0.00115 3.13781 D105 0.00272 -0.00006 0.00000 -0.00042 -0.00041 0.00231 D106 0.00050 0.00004 0.00000 0.00027 0.00027 0.00076 D107 -3.13686 -0.00014 0.00000 -0.00113 -0.00114 -3.13800 D108 3.13447 0.00023 0.00000 0.00181 0.00181 3.13628 D109 -0.00289 0.00005 0.00000 0.00040 0.00040 -0.00249 D110 -0.00375 0.00009 0.00000 0.00065 0.00065 -0.00310 D111 -3.13600 -0.00019 0.00000 -0.00161 -0.00162 -3.13762 D112 3.13361 0.00026 0.00000 0.00205 0.00206 3.13566 D113 0.00136 -0.00002 0.00000 -0.00020 -0.00021 0.00114 Item Value Threshold Converged? Maximum Force 0.064432 0.000450 NO RMS Force 0.014317 0.000300 NO Maximum Displacement 0.143127 0.001800 NO RMS Displacement 0.048072 0.001200 NO Predicted change in Energy=-4.100522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021905 0.044617 0.016925 2 6 0 0.002247 0.015972 1.556963 3 6 0 1.461811 0.011593 2.055884 4 6 0 2.242421 1.215639 1.506304 5 6 0 2.207667 1.282426 -0.027719 6 6 0 0.752365 1.257777 -0.527360 7 1 0 0.713796 1.262152 -1.628112 8 1 0 0.256847 2.189590 -0.200726 9 8 0 2.956272 0.165871 -0.505549 10 6 0 3.249844 0.039628 -1.842019 11 6 0 3.587605 -1.229119 -2.289654 12 6 0 3.902724 -1.462479 -3.613129 13 6 0 3.873393 -0.425233 -4.529372 14 6 0 3.522563 0.840960 -4.098652 15 6 0 3.210129 1.071537 -2.771188 16 1 0 2.942345 2.088567 -2.477499 17 1 0 3.491470 1.669795 -4.810555 18 1 0 4.122974 -0.605125 -5.578367 19 1 0 4.172341 -2.471840 -3.933354 20 1 0 3.607399 -2.055004 -1.572269 21 1 0 2.714175 2.218992 -0.327909 22 1 0 1.806923 2.147834 1.906186 23 1 0 3.289854 1.180977 1.851761 24 1 0 1.961407 -0.919832 1.741513 25 1 0 1.478177 0.028895 3.159206 26 1 0 -0.457412 0.964066 1.894797 27 6 0 -0.794551 -1.132371 2.164974 28 6 0 -0.562795 -2.451482 1.799379 29 6 0 -1.274540 -3.488308 2.374551 30 6 0 -2.231755 -3.224970 3.337825 31 6 0 -2.472773 -1.917116 3.715540 32 6 0 -1.760226 -0.885205 3.130889 33 1 0 -1.962009 0.143388 3.445238 34 1 0 -3.224615 -1.696092 4.478452 35 1 0 -2.789507 -4.043290 3.801364 36 1 0 -1.075706 -4.520402 2.073080 37 1 0 0.196573 -2.685698 1.048503 38 1 0 0.426072 -0.875837 -0.392377 39 1 0 -1.064717 0.080637 -0.341283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540494 0.000000 3 C 2.521876 1.542488 0.000000 4 C 2.952408 2.541682 1.536593 0.000000 5 C 2.550521 2.996498 2.552003 1.535869 0.000000 6 C 1.538668 2.539520 2.954563 2.521474 1.538880 7 H 2.174808 3.493417 3.961723 3.487609 2.189365 8 H 2.173933 2.806939 3.359747 2.793750 2.158374 9 O 3.026089 3.605924 2.969538 2.378897 1.426684 10 C 3.762983 4.701119 4.288531 3.689061 2.433592 11 C 4.468923 5.403842 4.994204 4.711227 3.650814 12 C 5.554398 6.642995 6.345758 6.011449 4.823162 13 C 6.005241 7.226610 7.026531 6.463893 5.094666 14 C 5.489571 6.712615 6.543154 5.761482 4.300737 15 C 4.390237 5.489773 5.242206 4.387956 2.928486 16 H 4.380258 5.405248 5.201669 4.137944 2.681611 17 H 6.187857 7.446818 7.349636 6.455160 4.967266 18 H 6.993531 8.263116 8.108263 7.552763 6.167735 19 H 6.287205 7.329561 7.027473 6.849231 5.762677 20 H 4.483948 5.203667 4.694450 4.694452 3.934886 21 H 3.511830 3.969961 3.481880 2.143269 1.106263 22 H 3.367111 2.814897 2.169109 1.103880 2.156273 23 H 3.952934 3.500357 2.179648 1.103476 2.171144 24 H 2.799623 2.179012 1.102714 2.166686 2.835625 25 H 3.482014 2.178467 1.103579 2.173595 3.501426 26 H 2.135756 1.106482 2.148621 2.739217 3.301524 27 C 2.568346 1.524223 2.532139 3.894894 4.433110 28 C 3.114516 2.542905 3.198682 4.626328 4.995579 29 C 4.428211 3.818194 4.454040 5.937170 6.376250 30 C 5.157714 4.320409 5.075544 6.564429 7.166029 31 C 4.851278 3.810775 4.685652 6.076836 6.793789 32 C 3.685525 2.528967 3.513033 4.803540 5.515396 33 H 3.940443 2.727659 3.697326 4.752517 5.544820 34 H 5.761306 4.677489 5.545053 6.870249 7.660733 35 H 6.220336 5.413763 6.128824 7.631772 8.246022 36 H 5.116411 4.691167 5.194061 6.650817 6.990473 37 H 2.926860 2.755959 3.145000 4.428940 4.576982 38 H 1.102474 2.185149 2.802548 3.358331 2.822261 39 H 1.103208 2.178516 3.483465 3.954614 3.500160 6 7 8 9 10 6 C 0.000000 7 H 1.101436 0.000000 8 H 1.104764 1.762491 0.000000 9 O 2.459662 2.736909 3.387514 0.000000 10 C 3.074023 2.823448 4.034131 1.374145 0.000000 11 C 4.162802 3.860420 5.210100 2.351087 1.387147 12 C 5.181363 4.640384 6.186641 3.633779 2.412344 13 C 5.346909 4.609515 6.217225 4.169132 2.797637 14 C 4.538927 3.764325 5.260944 3.699570 2.410166 15 C 3.333174 2.752205 4.071756 2.453119 1.389161 16 H 3.047829 2.524054 3.522187 2.754186 2.167151 17 H 5.100805 4.243771 5.655396 4.591438 3.395296 18 H 6.351699 5.541997 7.188630 5.262044 3.890804 19 H 6.099760 5.587339 7.140906 4.492904 3.395902 20 H 4.496395 4.402224 5.578880 2.548361 2.141983 21 H 2.193721 2.570522 2.460793 2.074963 2.707231 22 H 2.797577 3.804027 2.616019 3.326506 4.536033 23 H 3.479219 4.330379 3.798571 2.588171 3.866302 24 H 3.369206 4.203802 4.043059 2.686596 3.927128 25 H 3.953192 5.002360 4.177247 3.953980 5.305768 26 H 2.723356 3.724442 2.530472 4.248766 5.344354 27 C 3.918472 4.732478 4.211579 4.783911 5.812634 28 C 4.571866 5.212336 5.119744 4.954499 5.831091 29 C 5.920706 6.522396 6.419947 6.288701 7.120101 30 C 6.628699 7.312390 6.930508 7.292801 8.218047 31 C 6.203520 6.986886 6.297063 7.185468 8.213626 32 C 4.928313 5.777543 4.962116 6.047627 7.119405 33 H 4.938747 5.843838 4.733214 6.308622 7.424908 34 H 7.042718 7.845534 7.008124 8.155399 9.213018 35 H 7.706103 8.360625 8.009107 8.323492 9.219097 36 H 6.594807 7.095002 7.209014 6.698308 7.404880 37 H 4.282902 4.797635 5.033154 4.261744 5.010488 38 H 2.162637 2.486126 3.076071 2.738590 3.303517 39 H 2.173033 2.492993 2.492783 4.025245 4.568296 11 12 13 14 15 11 C 0.000000 12 C 1.380341 0.000000 13 C 2.396715 1.384284 0.000000 14 C 2.749896 2.384552 1.382695 0.000000 15 C 2.380626 2.758584 2.402384 1.383091 0.000000 16 H 3.385068 3.849924 3.375830 2.126338 1.091931 17 H 3.842901 3.378477 2.148039 1.093042 2.143848 18 H 3.389929 2.155395 1.093180 2.154348 3.394810 19 H 2.141966 1.092724 2.152488 3.379967 3.851233 20 H 1.094129 2.145556 3.386940 3.844010 3.372015 21 H 4.062117 5.075288 5.097843 4.095237 2.744492 22 H 5.672717 6.920229 7.232384 6.380393 5.000523 23 H 4.800889 6.101515 6.606004 5.964661 4.624932 24 H 4.357808 5.721483 6.574520 6.296437 5.088155 25 H 5.976819 7.346233 8.065824 7.583895 6.265487 26 H 6.219474 7.432102 7.871211 7.195608 5.935808 27 C 6.249510 7.453847 8.191704 7.859041 6.727583 28 C 5.953166 7.086199 7.989902 7.894117 6.894686 29 C 7.106279 8.170700 9.140448 9.146426 8.208719 30 C 8.337679 9.436840 10.344280 10.244273 9.240893 31 C 8.559432 9.724352 10.510856 10.228031 9.127160 32 C 7.622326 8.825192 9.519917 9.118868 7.960388 33 H 8.097591 9.316353 9.897961 9.352936 8.139805 34 H 9.614139 10.785509 11.538530 11.203917 10.080822 35 H 9.256761 10.316067 11.264356 11.229798 10.264284 36 H 7.184181 8.152829 9.211751 9.379688 8.550151 37 H 4.976346 6.079690 7.052758 7.070554 6.147225 38 H 3.704019 4.775405 5.403868 5.125634 4.147527 39 H 5.211115 6.145051 6.494684 5.978215 5.016037 16 17 18 19 20 16 H 0.000000 17 H 2.433118 0.000000 18 H 4.273786 2.482659 0.000000 19 H 4.942642 4.287914 2.488600 0.000000 20 H 4.293124 4.937010 4.291478 2.463256 0.000000 21 H 2.165597 4.582568 6.125983 6.093388 4.540189 22 H 4.528729 6.941242 8.304301 7.812606 5.745016 23 H 4.437001 6.683267 7.687071 6.898507 4.721905 24 H 5.273781 7.209498 7.638852 6.284987 3.870278 25 H 6.177255 8.382303 9.151072 7.988529 5.591339 26 H 5.651532 7.813672 8.904520 8.198012 6.136612 27 C 6.774318 8.653331 9.188002 7.978333 5.847683 28 C 7.154700 8.781413 8.932894 7.435466 5.377334 29 C 8.510349 10.047220 10.034680 8.395915 6.439338 30 C 9.424594 11.095500 11.258092 9.718523 7.718391 31 C 9.150012 11.006018 11.471787 10.147454 8.059058 32 C 7.900095 9.857731 10.513878 9.360357 7.231840 33 H 7.931911 10.011417 10.909296 9.945515 7.811953 34 H 10.036946 11.946575 12.502675 11.228322 9.133261 35 H 10.482267 12.093600 12.148363 10.524383 8.587760 36 H 8.973905 10.322891 10.044914 8.235038 6.426370 37 H 6.539539 8.009697 7.978773 6.377411 4.347408 38 H 4.412149 5.949555 6.374548 5.396320 3.592133 39 H 4.965053 6.577132 7.403341 6.844333 5.282514 21 22 23 24 25 21 H 0.000000 22 H 2.412332 0.000000 23 H 2.481903 1.771118 0.000000 24 H 3.834238 3.075964 2.488036 0.000000 25 H 4.299323 2.483553 2.513738 1.772977 0.000000 26 H 4.071144 2.555122 3.753785 3.069732 2.493949 27 C 5.455021 4.194566 4.704471 2.796390 2.739038 28 C 6.089105 5.175005 5.295319 2.953116 3.488117 29 C 7.469029 6.440564 6.550513 4.179612 4.534738 30 C 8.218062 6.872229 7.218650 5.044252 4.937928 31 C 7.769253 6.173603 6.802920 4.955130 4.439197 32 C 6.451323 4.839811 5.604336 3.972671 3.365060 33 H 6.357001 4.537767 5.585501 4.407529 3.453955 34 H 8.584766 6.834376 7.590477 5.915086 5.179985 35 H 9.303632 7.940333 8.249397 6.047327 5.933648 36 H 8.096133 7.266551 7.184206 4.722086 5.328985 37 H 5.682324 5.166418 5.016451 2.590981 3.669685 38 H 3.849355 4.041377 4.179460 2.629197 3.813031 39 H 4.341977 4.191746 4.998248 3.807415 4.326940 26 27 28 29 30 26 H 0.000000 27 C 2.140493 0.000000 28 C 3.418505 1.388317 0.000000 29 C 4.552087 2.413452 1.382900 0.000000 30 C 4.772698 2.796444 2.398025 1.383294 0.000000 31 C 3.959545 2.415886 2.757759 2.388023 1.382476 32 C 2.577800 1.388024 2.379072 2.753921 2.395760 33 H 2.311102 2.151649 3.376389 3.848142 3.380848 34 H 4.627000 3.402230 3.851406 3.382488 2.150412 35 H 5.843568 3.889867 3.391171 2.153817 1.093437 36 H 5.522089 3.400918 2.149051 1.093453 2.148062 37 H 3.803247 2.154451 1.093303 2.136997 3.380618 38 H 3.065445 2.845308 2.874771 4.168090 5.147511 39 H 2.479782 2.797446 3.353504 4.489671 5.081816 31 32 33 34 35 31 C 0.000000 32 C 1.383612 0.000000 33 H 2.140005 1.094319 0.000000 34 H 1.093688 2.148930 2.458738 0.000000 35 H 2.151348 3.388578 4.282505 2.481351 0.000000 36 H 3.380321 3.847361 4.941588 4.287231 2.480265 37 H 3.850871 3.377450 4.290401 4.944532 4.282286 38 H 5.134447 4.146491 4.633470 6.142093 6.161182 39 H 4.736185 3.670499 3.891890 5.572412 6.094522 36 37 38 39 36 H 0.000000 37 H 2.456540 0.000000 38 H 4.649373 2.324737 0.000000 39 H 5.196040 3.342899 1.771979 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.547154 -0.383844 -1.114836 2 6 0 1.682474 -0.934976 -0.231421 3 6 0 1.146637 -1.226071 1.185410 4 6 0 -0.047788 -2.191782 1.142180 5 6 0 -1.181595 -1.677371 0.242871 6 6 0 -0.641680 -1.359489 -1.162687 7 1 0 -1.435884 -0.949095 -1.806097 8 1 0 -0.324328 -2.306191 -1.635494 9 8 0 -1.722281 -0.522177 0.882098 10 6 0 -2.865243 0.072393 0.404187 11 6 0 -3.090053 1.387564 0.783613 12 6 0 -4.209962 2.074699 0.360542 13 6 0 -5.131361 1.460549 -0.470172 14 6 0 -4.910344 0.155036 -0.868460 15 6 0 -3.788446 -0.531217 -0.440276 16 1 0 -3.658432 -1.561328 -0.778331 17 1 0 -5.626825 -0.342713 -1.526974 18 1 0 -6.020164 2.000503 -0.807103 19 1 0 -4.362733 3.107504 0.683065 20 1 0 -2.363218 1.881377 1.435516 21 1 0 -1.953594 -2.468654 0.201514 22 1 0 0.286530 -3.170690 0.756796 23 1 0 -0.433780 -2.366836 2.161015 24 1 0 0.835756 -0.284615 1.668104 25 1 0 1.951128 -1.655813 1.806700 26 1 0 1.981775 -1.903586 -0.674721 27 6 0 2.916399 -0.041405 -0.184346 28 6 0 2.830982 1.297539 0.172524 29 6 0 3.959760 2.093965 0.235584 30 6 0 5.203927 1.561569 -0.050955 31 6 0 5.306915 0.229190 -0.405071 32 6 0 4.171832 -0.559209 -0.471362 33 1 0 4.273262 -1.612644 -0.749789 34 1 0 6.285279 -0.204455 -0.630703 35 1 0 6.099450 2.186273 0.007259 36 1 0 3.870598 3.146042 0.519879 37 1 0 1.860175 1.738319 0.414513 38 1 0 0.195149 0.586804 -0.728336 39 1 0 0.920469 -0.205622 -2.137549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8816338 0.1707545 0.1552615 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1347.4557663247 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.21D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007266 0.000247 0.000866 Ang= 0.84 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) = -773.189149782 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0095 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 -0.002219867 -0.000732500 -0.003734329 2 6 -0.001964124 -0.000898245 0.002063533 3 6 0.003083978 -0.000065224 0.003383217 4 6 0.004391094 -0.001665668 0.003385532 5 6 -0.001144978 0.012858193 0.003712213 6 6 -0.002784139 0.001551057 -0.004250600 7 1 0.001501541 -0.000191188 0.003587069 8 1 0.002575307 -0.002571829 -0.000332600 9 8 0.004102606 -0.007008505 -0.003648855 10 6 -0.007516409 0.003462412 0.006509352 11 6 0.002745287 -0.019739907 0.014981042 12 6 0.004027574 -0.011594451 -0.004293027 13 6 0.004001715 -0.002226273 -0.017453733 14 6 0.001220488 0.007673870 -0.011315947 15 6 -0.004392266 0.022495786 0.007095112 16 1 0.000635814 -0.004719250 0.000876378 17 1 -0.000170162 -0.002515237 0.003232982 18 1 -0.001261113 0.000779606 0.004109927 19 1 -0.001107258 0.003405775 0.001571383 20 1 -0.000603862 0.004757370 -0.001814422 21 1 -0.003097865 -0.003575504 -0.001528960 22 1 0.001364301 -0.002257912 -0.002708820 23 1 -0.003791754 0.000173392 -0.002468425 24 1 -0.002242069 0.002848183 0.001316871 25 1 0.000231710 -0.000459119 -0.004210789 26 1 0.000764160 -0.003631983 0.000516044 27 6 0.006171466 0.012630157 -0.006335966 28 6 0.011737606 -0.005707516 -0.011900907 29 6 0.002921030 -0.015371253 -0.003781081 30 6 -0.008993089 -0.012526838 0.007540925 31 6 -0.010960705 0.002952163 0.011308570 32 6 -0.004162186 0.015190182 0.005811336 33 1 0.001280580 -0.003105902 -0.002009653 34 1 0.002796329 -0.000626205 -0.003014501 35 1 0.001999995 0.002964649 -0.002103051 36 1 -0.000379410 0.003952445 0.000670658 37 1 -0.002667399 0.001466804 0.002362923 38 1 -0.001986580 0.002617903 0.001832681 39 1 0.003892656 -0.000589439 0.001037918 ------------------------------------------------------------------- Cartesian Forces: Max 0.022495786 RMS 0.006098618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013728548 RMS 0.003328261 Search for a local minimum. Step number 2 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.88D-02 DEPred=-4.10D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2200D-01 Trust test= 9.45D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00458 0.00492 0.00567 0.01435 Eigenvalues --- 0.01789 0.01851 0.01972 0.02004 0.02626 Eigenvalues --- 0.02772 0.02800 0.02807 0.02814 0.02823 Eigenvalues --- 0.02830 0.02842 0.02845 0.02859 0.02863 Eigenvalues --- 0.02866 0.02866 0.02870 0.02872 0.02875 Eigenvalues --- 0.02882 0.03614 0.03762 0.03840 0.04387 Eigenvalues --- 0.04716 0.04773 0.04865 0.05138 0.05436 Eigenvalues --- 0.05838 0.06227 0.06379 0.07548 0.08031 Eigenvalues --- 0.08058 0.08157 0.08218 0.08271 0.09054 Eigenvalues --- 0.12093 0.13321 0.15363 0.15706 0.15974 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.17902 Eigenvalues --- 0.20759 0.21985 0.21999 0.22000 0.22000 Eigenvalues --- 0.23376 0.23472 0.24991 0.24992 0.25033 Eigenvalues --- 0.26971 0.27142 0.27558 0.28532 0.28582 Eigenvalues --- 0.28807 0.30293 0.31696 0.31819 0.31874 Eigenvalues --- 0.31884 0.31933 0.31945 0.31992 0.32054 Eigenvalues --- 0.32108 0.32157 0.32984 0.33201 0.33230 Eigenvalues --- 0.33233 0.33255 0.33268 0.33279 0.33335 Eigenvalues --- 0.33423 0.33503 0.42441 0.49664 0.50113 Eigenvalues --- 0.50217 0.50234 0.50519 0.55490 0.56000 Eigenvalues --- 0.56384 0.56610 0.56721 0.56960 0.57092 Eigenvalues --- 0.61333 RFO step: Lambda=-2.28181460D-03 EMin= 4.39366306D-03 Quartic linear search produced a step of 0.35409. Iteration 1 RMS(Cart)= 0.05092396 RMS(Int)= 0.00089264 Iteration 2 RMS(Cart)= 0.00219153 RMS(Int)= 0.00017812 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00017812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91111 0.00134 0.00176 0.00543 0.00718 2.91830 R2 2.90766 0.00000 0.00065 -0.00207 -0.00144 2.90622 R3 2.08337 -0.00367 -0.00813 -0.00515 -0.01329 2.07009 R4 2.08476 -0.00404 -0.00875 -0.00598 -0.01473 2.07003 R5 2.91488 0.00205 0.00330 0.00519 0.00843 2.92331 R6 2.09095 -0.00327 -0.00694 -0.00506 -0.01201 2.07894 R7 2.88036 -0.00182 0.00236 -0.01103 -0.00867 2.87169 R8 2.90374 -0.00010 0.00042 0.00026 0.00070 2.90444 R9 2.08383 -0.00380 -0.00831 -0.00549 -0.01380 2.07003 R10 2.08546 -0.00421 -0.00889 -0.00659 -0.01548 2.06998 R11 2.90237 -0.00132 -0.00433 -0.00211 -0.00643 2.89594 R12 2.08603 -0.00342 -0.00831 -0.00397 -0.01228 2.07375 R13 2.08527 -0.00438 -0.00909 -0.00706 -0.01614 2.06913 R14 2.90806 -0.00136 -0.00165 -0.00419 -0.00578 2.90228 R15 2.69604 0.00503 0.00477 0.01003 0.01480 2.71084 R16 2.09053 -0.00403 -0.00794 -0.00708 -0.01502 2.07552 R17 2.08141 -0.00364 -0.00854 -0.00448 -0.01301 2.06840 R18 2.08770 -0.00342 -0.00734 -0.00516 -0.01250 2.07520 R19 2.59676 -0.00408 -0.00149 -0.00922 -0.01070 2.58605 R20 2.62133 0.01290 0.02585 -0.00018 0.02582 2.64714 R21 2.62513 0.01136 0.02612 -0.00407 0.02221 2.64734 R22 2.60847 0.01182 0.02562 -0.00329 0.02232 2.63079 R23 2.06760 -0.00479 -0.00672 -0.01096 -0.01768 2.04992 R24 2.61592 0.01360 0.02938 -0.00392 0.02531 2.64123 R25 2.06495 -0.00388 -0.00739 -0.00641 -0.01380 2.05115 R26 2.61292 0.01246 0.02871 -0.00582 0.02274 2.63566 R27 2.06581 -0.00436 -0.00729 -0.00850 -0.01579 2.05002 R28 2.61366 0.01361 0.02748 -0.00124 0.02623 2.63990 R29 2.06555 -0.00401 -0.00742 -0.00691 -0.01434 2.05121 R30 2.06345 -0.00432 -0.00639 -0.00931 -0.01570 2.04775 R31 2.62354 0.01373 0.02842 -0.00166 0.02677 2.65030 R32 2.62298 0.01261 0.02771 -0.00343 0.02429 2.64727 R33 2.61330 0.01232 0.02724 -0.00400 0.02325 2.63655 R34 2.06604 -0.00379 -0.00598 -0.00775 -0.01372 2.05232 R35 2.61405 0.01300 0.02809 -0.00355 0.02454 2.63859 R36 2.06633 -0.00398 -0.00682 -0.00755 -0.01437 2.05196 R37 2.61250 0.01290 0.02815 -0.00401 0.02415 2.63665 R38 2.06630 -0.00413 -0.00694 -0.00800 -0.01493 2.05136 R39 2.61465 0.01257 0.02756 -0.00386 0.02370 2.63835 R40 2.06677 -0.00415 -0.00721 -0.00778 -0.01499 2.05178 R41 2.06796 -0.00373 -0.00586 -0.00770 -0.01356 2.05440 A1 1.93950 0.00081 0.00366 0.00965 0.01309 1.95259 A2 1.92757 -0.00112 -0.00315 -0.00960 -0.01271 1.91486 A3 1.91774 0.00032 0.00054 0.00225 0.00273 1.92047 A4 1.89914 0.00028 0.00027 -0.00014 0.00023 1.89937 A5 1.91246 -0.00024 -0.00068 0.00380 0.00310 1.91557 A6 1.86587 -0.00010 -0.00080 -0.00654 -0.00738 1.85848 A7 1.91585 -0.00107 -0.00306 0.00733 0.00408 1.91993 A8 1.85749 0.00088 0.00138 0.00963 0.01098 1.86847 A9 1.98733 -0.00058 -0.00009 -0.00961 -0.00967 1.97767 A10 1.87210 -0.00018 -0.00078 -0.00022 -0.00099 1.87111 A11 1.94281 0.00179 0.00508 0.00510 0.01032 1.95313 A12 1.88241 -0.00087 -0.00277 -0.01199 -0.01478 1.86763 A13 1.94206 0.00026 0.00181 0.01027 0.01189 1.95395 A14 1.91653 -0.00046 -0.00134 -0.01120 -0.01253 1.90400 A15 1.91491 0.00007 -0.00004 0.00426 0.00421 1.91912 A16 1.90682 -0.00011 -0.00103 -0.00082 -0.00173 1.90509 A17 1.91533 0.00037 0.00134 0.00218 0.00346 1.91879 A18 1.86664 -0.00015 -0.00085 -0.00537 -0.00623 1.86041 A19 1.96039 0.00005 0.00120 0.00460 0.00572 1.96611 A20 1.90893 0.00052 0.00195 0.00696 0.00900 1.91793 A21 1.92370 0.00083 0.00294 0.00412 0.00706 1.93077 A22 1.89248 -0.00096 -0.00425 -0.01327 -0.01758 1.87491 A23 1.91297 -0.00074 -0.00268 -0.00726 -0.00991 1.90305 A24 1.86251 0.00028 0.00076 0.00463 0.00515 1.86767 A25 1.92303 0.00153 0.00254 0.01086 0.01320 1.93622 A26 1.86358 -0.00239 -0.00909 -0.01232 -0.02129 1.84229 A27 1.87285 0.00150 0.00412 0.02484 0.02907 1.90192 A28 1.95513 0.00031 0.00348 -0.00843 -0.00487 1.95025 A29 1.93740 -0.00140 -0.00343 -0.00996 -0.01376 1.92364 A30 1.90863 0.00048 0.00221 -0.00357 -0.00128 1.90735 A31 1.95374 -0.00012 -0.00063 0.00422 0.00355 1.95730 A32 1.91668 0.00042 0.00158 0.00475 0.00637 1.92305 A33 1.91211 0.00074 0.00195 0.00450 0.00643 1.91854 A34 1.93642 -0.00043 -0.00137 -0.01099 -0.01236 1.92406 A35 1.89090 -0.00099 -0.00208 -0.01096 -0.01305 1.87785 A36 1.85086 0.00041 0.00064 0.00865 0.00913 1.86000 A37 2.10568 -0.00063 0.00349 -0.00782 -0.00434 2.10134 A38 2.03745 -0.00411 -0.01124 -0.00767 -0.02012 2.01734 A39 2.18484 -0.00159 -0.00170 -0.00633 -0.00926 2.17559 A40 2.06070 0.00574 0.01318 0.01535 0.02788 2.08858 A41 2.11721 -0.00390 -0.00873 -0.01180 -0.02028 2.09693 A42 2.07513 0.00007 0.00051 -0.00471 -0.00432 2.07081 A43 2.09083 0.00384 0.00822 0.01650 0.02459 2.11543 A44 2.09799 0.00105 0.00218 0.00397 0.00610 2.10409 A45 2.08687 -0.00103 -0.00344 -0.00305 -0.00647 2.08041 A46 2.09832 -0.00002 0.00126 -0.00093 0.00036 2.09868 A47 2.07757 0.00014 0.00070 0.00036 0.00085 2.07842 A48 2.10249 0.00005 -0.00006 0.00043 0.00046 2.10295 A49 2.10312 -0.00019 -0.00064 -0.00079 -0.00133 2.10179 A50 2.10477 0.00108 0.00155 0.00526 0.00675 2.11153 A51 2.09292 0.00034 0.00193 0.00116 0.00312 2.09604 A52 2.08549 -0.00143 -0.00348 -0.00642 -0.00987 2.07562 A53 2.10793 -0.00410 -0.00880 -0.01263 -0.02118 2.08675 A54 2.11646 -0.00020 -0.00045 -0.00601 -0.00659 2.10987 A55 2.05875 0.00430 0.00925 0.01866 0.02778 2.08653 A56 2.12178 -0.00037 -0.00131 -0.00034 -0.00166 2.12013 A57 2.10264 -0.00002 0.00053 -0.00082 -0.00030 2.10234 A58 2.05849 0.00039 0.00079 0.00125 0.00204 2.06053 A59 2.11406 -0.00042 -0.00055 -0.00160 -0.00215 2.11191 A60 2.09480 -0.00047 -0.00128 -0.00275 -0.00404 2.09077 A61 2.07431 0.00088 0.00183 0.00436 0.00619 2.08051 A62 2.09792 0.00016 0.00027 0.00077 0.00103 2.09895 A63 2.09372 -0.00067 -0.00167 -0.00328 -0.00496 2.08876 A64 2.09152 0.00052 0.00140 0.00257 0.00396 2.09548 A65 2.08402 -0.00004 -0.00024 0.00001 -0.00022 2.08380 A66 2.10100 -0.00021 -0.00052 -0.00110 -0.00163 2.09938 A67 2.09814 0.00026 0.00076 0.00112 0.00187 2.10001 A68 2.09477 0.00022 0.00039 0.00069 0.00108 2.09585 A69 2.09626 0.00010 0.00042 0.00063 0.00104 2.09730 A70 2.09216 -0.00032 -0.00080 -0.00131 -0.00212 2.09004 A71 2.11710 -0.00031 -0.00066 -0.00110 -0.00176 2.11534 A72 2.08927 -0.00103 -0.00248 -0.00555 -0.00804 2.08123 A73 2.07679 0.00134 0.00314 0.00670 0.00982 2.08661 D1 -0.99033 0.00059 0.00274 0.02652 0.02933 -0.96100 D2 1.03021 0.00032 0.00104 0.03514 0.03628 1.06649 D3 3.10162 -0.00050 -0.00152 0.02116 0.01969 3.12131 D4 1.11908 0.00074 0.00341 0.02630 0.02967 1.14876 D5 3.13963 0.00046 0.00171 0.03492 0.03662 -3.10694 D6 -1.07215 -0.00035 -0.00085 0.02094 0.02004 -1.05212 D7 -3.10992 0.00013 0.00084 0.01386 0.01471 -3.09521 D8 -1.08937 -0.00014 -0.00085 0.02248 0.02166 -1.06772 D9 0.98203 -0.00096 -0.00342 0.00849 0.00507 0.98710 D10 0.99133 -0.00091 -0.00226 -0.01966 -0.02195 0.96938 D11 -3.13283 -0.00125 -0.00331 -0.02740 -0.03075 3.11960 D12 -1.10664 -0.00009 -0.00054 -0.01164 -0.01217 -1.11881 D13 -1.13473 -0.00023 -0.00084 -0.01376 -0.01461 -1.14934 D14 1.02429 -0.00056 -0.00190 -0.02149 -0.02341 1.00088 D15 3.05048 0.00059 0.00087 -0.00574 -0.00483 3.04565 D16 3.11401 -0.00013 0.00034 -0.00795 -0.00761 3.10639 D17 -1.01016 -0.00047 -0.00072 -0.01569 -0.01641 -1.02657 D18 1.01603 0.00069 0.00206 0.00007 0.00217 1.01820 D19 0.98220 -0.00051 -0.00348 -0.02912 -0.03267 0.94953 D20 -1.13116 -0.00023 -0.00249 -0.02729 -0.02977 -1.16093 D21 3.10518 0.00019 -0.00064 -0.01669 -0.01735 3.08783 D22 -1.02908 -0.00090 -0.00310 -0.04411 -0.04722 -1.07630 D23 3.14075 -0.00062 -0.00211 -0.04229 -0.04433 3.09642 D24 1.09391 -0.00021 -0.00026 -0.03169 -0.03190 1.06200 D25 -3.08450 -0.00074 -0.00212 -0.03231 -0.03447 -3.11897 D26 1.08532 -0.00046 -0.00112 -0.03049 -0.03157 1.05375 D27 -0.96152 -0.00005 0.00072 -0.01989 -0.01914 -0.98067 D28 0.94752 -0.00006 0.00057 0.03309 0.03355 0.98107 D29 -2.21967 0.00002 0.00084 0.03738 0.03810 -2.18157 D30 -1.22936 0.00039 0.00064 0.02663 0.02732 -1.20204 D31 1.88664 0.00047 0.00092 0.03092 0.03187 1.91851 D32 3.00464 0.00012 0.00037 0.03129 0.03174 3.03638 D33 -0.16255 0.00020 0.00064 0.03558 0.03629 -0.12626 D34 -0.97690 0.00043 0.00148 0.02499 0.02660 -0.95030 D35 1.12521 -0.00039 -0.00177 0.01600 0.01428 1.13949 D36 -3.11548 0.00074 0.00198 0.02815 0.03023 -3.08524 D37 1.14213 -0.00005 0.00029 0.01705 0.01740 1.15953 D38 -3.03894 -0.00087 -0.00295 0.00806 0.00508 -3.03386 D39 -0.99644 0.00026 0.00079 0.02021 0.02103 -0.97541 D40 -3.09964 -0.00008 -0.00055 0.01135 0.01084 -3.08879 D41 -0.99753 -0.00090 -0.00379 0.00236 -0.00147 -0.99900 D42 1.04497 0.00023 -0.00005 0.01451 0.01448 1.05945 D43 0.94600 -0.00059 -0.00193 -0.01554 -0.01756 0.92844 D44 -1.18106 -0.00038 -0.00201 -0.00399 -0.00603 -1.18709 D45 3.05725 -0.00048 -0.00211 -0.00601 -0.00790 3.04935 D46 -1.16559 -0.00062 -0.00226 -0.01818 -0.02048 -1.18607 D47 2.99053 -0.00041 -0.00235 -0.00663 -0.00895 2.98158 D48 0.94566 -0.00052 -0.00244 -0.00865 -0.01082 0.93483 D49 3.09063 -0.00002 0.00076 -0.01231 -0.01172 3.07891 D50 0.96357 0.00019 0.00067 -0.00076 -0.00019 0.96338 D51 -1.08130 0.00009 0.00057 -0.00278 -0.00207 -1.08337 D52 -0.95184 0.00109 0.00332 0.01275 0.01606 -0.93578 D53 -3.09973 0.00095 0.00273 0.01158 0.01430 -3.08543 D54 1.15847 0.00128 0.00396 0.01369 0.01758 1.17604 D55 1.12001 -0.00069 -0.00416 -0.00092 -0.00508 1.11492 D56 -1.02788 -0.00083 -0.00475 -0.00208 -0.00685 -1.03473 D57 -3.05287 -0.00050 -0.00352 0.00003 -0.00357 -3.05644 D58 -3.02401 -0.00086 -0.00128 -0.01878 -0.01989 -3.04390 D59 1.11129 -0.00101 -0.00187 -0.01995 -0.02166 1.08963 D60 -0.91370 -0.00067 -0.00064 -0.01784 -0.01838 -0.93208 D61 -2.99993 0.00078 0.00474 0.04818 0.05288 -2.94705 D62 1.17658 0.00027 0.00543 0.04780 0.05317 1.22975 D63 -0.97886 0.00150 0.00585 0.06893 0.07488 -0.90398 D64 -2.79379 -0.00181 -0.00479 -0.08531 -0.08924 -2.88303 D65 0.32641 0.00024 0.00432 -0.00843 -0.00497 0.32144 D66 -3.13894 0.00117 0.00486 0.04554 0.05041 -3.08853 D67 -0.00293 0.00117 0.00507 0.04493 0.04998 0.04705 D68 0.02248 -0.00065 -0.00324 -0.02541 -0.02893 -0.00646 D69 -3.12470 -0.00065 -0.00303 -0.02602 -0.02936 3.12912 D70 -3.13993 -0.00128 -0.00540 -0.05032 -0.05617 3.08709 D71 0.01249 -0.00135 -0.00535 -0.05314 -0.05881 -0.04632 D72 -0.01999 0.00069 0.00323 0.02723 0.03075 0.01076 D73 3.13242 0.00062 0.00328 0.02441 0.02812 -3.12265 D74 -0.01172 0.00020 0.00107 0.00661 0.00744 -0.00428 D75 3.13326 0.00026 0.00119 0.00893 0.00999 -3.13993 D76 3.13551 0.00021 0.00089 0.00729 0.00797 -3.13970 D77 -0.00270 0.00027 0.00102 0.00962 0.01053 0.00783 D78 -0.00203 0.00033 0.00150 0.01114 0.01257 0.01054 D79 3.14071 0.00015 0.00043 0.00569 0.00618 -3.13629 D80 3.13615 0.00027 0.00136 0.00880 0.00997 -3.13706 D81 -0.00429 0.00009 0.00029 0.00335 0.00359 -0.00070 D82 0.00439 -0.00028 -0.00147 -0.00921 -0.01054 -0.00615 D83 -3.13801 -0.00029 -0.00149 -0.00963 -0.01095 3.13423 D84 -3.13836 -0.00010 -0.00040 -0.00375 -0.00415 3.14067 D85 0.00244 -0.00011 -0.00041 -0.00417 -0.00456 -0.00213 D86 0.00688 -0.00028 -0.00108 -0.01043 -0.01135 -0.00447 D87 3.13800 -0.00024 -0.00119 -0.00784 -0.00895 3.12905 D88 -3.13392 -0.00027 -0.00107 -0.01001 -0.01095 3.13832 D89 -0.00280 -0.00023 -0.00118 -0.00742 -0.00855 -0.01135 D90 3.12102 -0.00001 -0.00018 0.00066 0.00046 3.12148 D91 -0.01523 -0.00007 -0.00035 -0.00165 -0.00200 -0.01722 D92 0.00441 -0.00008 -0.00045 -0.00350 -0.00396 0.00045 D93 -3.13184 -0.00015 -0.00062 -0.00581 -0.00642 -3.13826 D94 -3.11637 -0.00010 -0.00029 -0.00473 -0.00500 -3.12138 D95 0.01810 0.00013 0.00055 0.00373 0.00424 0.02234 D96 0.00053 -0.00003 -0.00005 -0.00061 -0.00065 -0.00012 D97 3.13500 0.00020 0.00079 0.00785 0.00859 -3.13959 D98 -0.00679 0.00017 0.00078 0.00628 0.00706 0.00027 D99 -3.14048 -0.00007 -0.00024 -0.00248 -0.00269 3.14002 D100 3.12952 0.00023 0.00093 0.00854 0.00947 3.13899 D101 -0.00417 -0.00001 -0.00008 -0.00021 -0.00027 -0.00444 D102 0.00410 -0.00014 -0.00059 -0.00483 -0.00542 -0.00131 D103 -3.13140 -0.00029 -0.00114 -0.01054 -0.01169 3.14010 D104 3.13781 0.00010 0.00041 0.00389 0.00432 -3.14105 D105 0.00231 -0.00005 -0.00015 -0.00182 -0.00195 0.00036 D106 0.00076 0.00003 0.00009 0.00079 0.00087 0.00163 D107 -3.13800 -0.00011 -0.00040 -0.00443 -0.00486 3.14033 D108 3.13628 0.00018 0.00064 0.00648 0.00713 -3.13978 D109 -0.00249 0.00004 0.00014 0.00127 0.00140 -0.00108 D110 -0.00310 0.00006 0.00023 0.00195 0.00218 -0.00093 D111 -3.13762 -0.00016 -0.00057 -0.00640 -0.00702 3.13854 D112 3.13566 0.00020 0.00073 0.00716 0.00789 -3.13963 D113 0.00114 -0.00002 -0.00007 -0.00119 -0.00131 -0.00016 Item Value Threshold Converged? Maximum Force 0.013729 0.000450 NO RMS Force 0.003328 0.000300 NO Maximum Displacement 0.270336 0.001800 NO RMS Displacement 0.050934 0.001200 NO Predicted change in Energy=-3.134179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080530 0.081602 0.049770 2 6 0 -0.004564 0.028029 1.591265 3 6 0 1.473325 0.014064 2.048095 4 6 0 2.265884 1.195230 1.465905 5 6 0 2.171417 1.273618 -0.061635 6 6 0 0.706098 1.273184 -0.521628 7 1 0 0.652398 1.271786 -1.614858 8 1 0 0.252887 2.215823 -0.187016 9 8 0 2.882107 0.127357 -0.550340 10 6 0 3.184135 0.015065 -1.880344 11 6 0 3.580678 -1.259527 -2.305117 12 6 0 3.970656 -1.466564 -3.625400 13 6 0 3.966622 -0.410860 -4.541355 14 6 0 3.578257 0.857965 -4.111788 15 6 0 3.189488 1.081515 -2.788755 16 1 0 2.903325 2.079132 -2.477123 17 1 0 3.575615 1.691025 -4.807647 18 1 0 4.266030 -0.574441 -5.571133 19 1 0 4.273528 -2.460777 -3.938365 20 1 0 3.581442 -2.070840 -1.585047 21 1 0 2.676495 2.186756 -0.404234 22 1 0 1.877780 2.139642 1.868035 23 1 0 3.319892 1.132751 1.755810 24 1 0 1.938729 -0.924148 1.727024 25 1 0 1.526689 0.031401 3.142043 26 1 0 -0.453174 0.958816 1.968972 27 6 0 -0.794787 -1.122239 2.192698 28 6 0 -0.557245 -2.451308 1.813091 29 6 0 -1.272142 -3.501929 2.389030 30 6 0 -2.242582 -3.244123 3.359278 31 6 0 -2.489195 -1.927037 3.748123 32 6 0 -1.770848 -0.879866 3.167898 33 1 0 -1.971993 0.143344 3.475240 34 1 0 -3.241805 -1.712131 4.500626 35 1 0 -2.800015 -4.061139 3.806646 36 1 0 -1.071725 -4.522776 2.077946 37 1 0 0.195394 -2.671607 1.061768 38 1 0 0.324437 -0.844485 -0.372557 39 1 0 -1.125820 0.139200 -0.272681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544295 0.000000 3 C 2.532258 1.546947 0.000000 4 C 2.958254 2.555976 1.536961 0.000000 5 C 2.550407 3.003076 2.554363 1.532464 0.000000 6 C 1.537904 2.553385 2.962684 2.527706 1.535823 7 H 2.173640 3.501109 3.958916 3.478549 2.172539 8 H 2.173048 2.831079 3.366442 2.797484 2.141081 9 O 3.023151 3.595721 2.957933 2.363330 1.434514 10 C 3.793126 4.713814 4.284799 3.665154 2.432541 11 C 4.555059 5.449179 5.001343 4.687763 3.665523 12 C 5.684698 6.726795 6.373183 5.992727 4.842136 13 C 6.140064 7.319288 7.058183 6.446643 5.111568 14 C 5.595357 6.786031 6.564074 5.739924 4.307634 15 C 4.444104 5.522353 5.242117 4.355239 2.917286 16 H 4.390752 5.405056 5.175617 4.090854 2.649364 17 H 6.289049 7.518598 7.364307 6.427959 4.966954 18 H 7.135652 8.360676 8.136227 7.526767 6.177160 19 H 6.428587 7.421121 7.057172 6.826650 5.778721 20 H 4.551447 5.230072 4.689425 4.658993 3.936288 21 H 3.498425 3.978719 3.490291 2.156188 1.098316 22 H 3.372921 2.842311 2.171195 1.097383 2.135379 23 H 3.946942 3.507064 2.178693 1.094934 2.154517 24 H 2.811070 2.168285 1.095413 2.160318 2.843171 25 H 3.485373 2.179371 1.095386 2.170333 3.496045 26 H 2.142827 1.100127 2.147141 2.775292 3.333308 27 C 2.559597 1.519635 2.540950 3.907250 4.429505 28 C 3.122849 2.549857 3.202577 4.624699 4.983499 29 C 4.442270 3.834551 4.473928 5.952570 6.377280 30 C 5.166020 4.340688 5.113018 6.604467 7.183037 31 C 4.849135 3.827232 4.728586 6.129262 6.817605 32 C 3.674822 2.535705 3.546509 4.847474 5.532524 33 H 3.913476 2.726433 3.731444 4.806610 5.563708 34 H 5.746413 4.687458 5.588122 6.927981 7.683222 35 H 6.218683 5.426209 6.161267 7.666278 8.254596 36 H 5.127988 4.699522 5.202027 6.649047 6.978106 37 H 2.946257 2.758330 3.133493 4.404848 4.553186 38 H 1.095442 2.173964 2.813646 3.362974 2.827431 39 H 1.095411 2.178042 3.486720 3.954939 3.493310 6 7 8 9 10 6 C 0.000000 7 H 1.094549 0.000000 8 H 1.098151 1.757712 0.000000 9 O 2.459422 2.722962 3.377350 0.000000 10 C 3.093483 2.838930 4.037687 1.368481 0.000000 11 C 4.225951 3.931772 5.257243 2.343222 1.400808 12 C 5.272281 4.748860 6.261331 3.630635 2.420550 13 C 5.442905 4.730725 6.296949 4.170618 2.806186 14 C 4.616378 3.868664 5.320311 3.701665 2.417676 15 C 3.368059 2.801974 4.084033 2.452632 1.400912 16 H 3.049806 2.542042 3.505439 2.742694 2.166880 17 H 5.174811 4.349121 5.715433 4.588101 3.395762 18 H 6.448591 5.667363 7.271837 5.255105 3.891008 19 H 6.192181 5.695901 7.218640 4.484774 3.398827 20 H 4.536624 4.444473 5.604396 2.528193 2.143841 21 H 2.175054 2.529773 2.433497 2.074788 2.674479 22 H 2.798942 3.792793 2.620937 3.302499 4.502303 23 H 3.469634 4.300728 3.788685 2.553585 3.806476 24 H 3.376993 4.200590 4.045371 2.679928 3.930173 25 H 3.954476 4.993100 4.180539 3.934470 5.288834 26 H 2.765110 3.763520 2.593622 4.261732 5.379398 27 C 3.918964 4.724743 4.231231 4.754503 5.806458 28 C 4.573706 5.203413 5.141872 4.905554 5.807098 29 C 5.931868 6.520991 6.454023 6.250551 7.103182 30 C 6.645466 7.315489 6.972416 7.274231 8.217372 31 C 6.219493 6.990254 6.337793 7.179708 8.224237 32 C 4.937964 5.777239 4.993419 6.040677 7.130042 33 H 4.942031 5.836944 4.759977 6.306175 7.435347 34 H 7.051318 7.840136 7.043840 8.148514 9.219148 35 H 7.712443 8.351763 8.041753 8.295380 9.206918 36 H 6.596332 7.084233 7.231415 6.645631 7.373765 37 H 4.281277 4.787853 5.044774 4.201371 4.980643 38 H 2.156944 2.475778 3.066762 2.741853 3.345164 39 H 2.168829 2.499250 2.494100 4.017551 4.601707 11 12 13 14 15 11 C 0.000000 12 C 1.392154 0.000000 13 C 2.422798 1.397677 0.000000 14 C 2.783494 2.407070 1.394730 0.000000 15 C 2.422274 2.793368 2.429553 1.396973 0.000000 16 H 3.411017 3.876814 3.404660 2.149165 1.083624 17 H 3.868906 3.394721 2.154464 1.085456 2.143950 18 H 3.406745 2.160789 1.084826 2.157431 3.412150 19 H 2.142555 1.085421 2.158691 3.395221 3.878734 20 H 1.084772 2.163256 3.412280 3.868117 3.397041 21 H 4.038287 5.039593 5.052504 4.040398 2.677808 22 H 5.645300 6.896570 7.207538 6.347645 4.952363 23 H 4.720395 6.011434 6.515771 5.879708 4.546724 24 H 4.366536 5.750772 6.608206 6.321053 5.096993 25 H 5.962962 7.349500 8.073628 7.583548 6.248360 26 H 6.281787 7.533242 7.987175 7.296455 5.993330 27 C 6.276455 7.528498 8.277956 7.924095 6.748767 28 C 5.958388 7.144843 8.062740 7.947192 6.906217 29 C 7.114298 8.234258 9.221149 9.208457 8.229432 30 C 8.362676 9.515764 10.440383 10.321149 9.274526 31 C 8.598293 9.813793 10.615640 10.312536 9.166766 32 C 7.663998 8.913920 9.621388 9.199283 7.995852 33 H 8.137120 9.398189 9.992001 9.427564 8.170599 34 H 9.647241 10.867944 11.636673 11.282390 10.114399 35 H 9.269084 10.383116 11.349054 11.295199 10.286901 36 H 7.176691 8.203304 9.279436 9.428018 8.558668 37 H 4.978959 6.137937 7.122368 7.118098 6.154433 38 H 3.809220 4.925737 5.552695 5.240948 4.213788 39 H 5.313978 6.308191 6.667617 6.114222 5.083352 16 17 18 19 20 16 H 0.000000 17 H 2.456408 0.000000 18 H 4.297826 2.488357 0.000000 19 H 4.962202 4.298859 2.494845 0.000000 20 H 4.298594 4.953465 4.312396 2.483775 0.000000 21 H 2.088038 4.521527 6.070229 6.053111 4.510030 22 H 4.464953 6.902798 8.271107 7.785740 5.705647 23 H 4.357394 6.592118 7.582465 6.800477 4.636025 24 H 5.255948 7.226372 7.668229 6.317369 3.870817 25 H 6.137048 8.375561 9.153714 7.993013 5.566580 26 H 5.682338 7.917692 9.026348 8.302527 6.171548 27 C 6.762547 8.718928 9.283805 8.066563 5.858548 28 C 7.134870 8.835928 9.017393 7.511039 5.368503 29 C 8.500718 10.112352 10.129448 8.477876 6.434172 30 C 9.427671 11.176125 11.368442 9.814729 7.729308 31 C 9.158731 11.093849 11.589267 10.251897 8.081832 32 C 7.903785 9.939993 10.625810 9.462174 7.256440 33 H 7.933891 10.088483 11.012040 10.037406 7.832609 34 H 10.041180 12.029241 12.613575 11.325073 9.149907 35 H 10.474577 12.163144 12.248624 10.610436 8.588052 36 H 8.951808 10.374029 10.128642 8.307802 6.409483 37 H 6.513537 8.056580 8.059998 6.455769 4.339570 38 H 4.430282 6.055493 6.529493 5.560819 3.685399 39 H 4.985671 6.713983 7.593085 7.024962 5.363293 21 22 23 24 25 21 H 0.000000 22 H 2.409019 0.000000 23 H 2.488107 1.762417 0.000000 24 H 3.842432 3.067639 2.477756 0.000000 25 H 4.306239 2.488181 2.519959 1.756453 0.000000 26 H 4.115188 2.614935 3.783083 3.053734 2.481139 27 C 5.453743 4.229408 4.712371 2.779964 2.760687 28 C 6.073322 5.197037 5.280242 2.927373 3.503247 29 C 7.466940 6.482343 6.554998 4.170479 4.570000 30 C 8.237463 6.941623 7.257359 5.052712 4.998365 31 C 7.800623 6.256443 6.861276 4.969621 4.508895 32 C 6.476354 4.911167 5.653340 3.979829 3.421231 33 H 6.390172 4.624832 5.651497 4.414696 3.516295 34 H 8.618889 6.926532 7.660499 5.928888 5.255872 35 H 9.314497 8.005602 8.284665 6.051548 5.992574 36 H 8.076397 7.289133 7.167640 4.704902 5.350195 37 H 5.648780 5.160292 4.971652 2.556442 3.661440 38 H 3.836874 4.042046 4.172787 2.649627 3.816411 39 H 4.320578 4.195956 4.986609 3.810642 4.325247 26 27 28 29 30 26 H 0.000000 27 C 2.120741 0.000000 28 C 3.415271 1.402481 0.000000 29 C 4.554712 2.435023 1.395201 0.000000 30 C 4.774896 2.821243 2.420663 1.396281 0.000000 31 C 3.954605 2.436814 2.784177 2.410111 1.395255 32 C 2.560163 1.400876 2.403698 2.780388 2.418445 33 H 2.289246 2.152307 3.390645 3.867513 3.400235 34 H 4.617325 3.415026 3.869896 3.397321 2.155951 35 H 5.838206 3.906775 3.405265 2.157950 1.085534 36 H 5.517457 3.413724 2.150771 1.085849 2.155845 37 H 3.797846 2.158704 1.086040 2.145861 3.398537 38 H 3.056032 2.812533 2.852420 4.151798 5.125860 39 H 2.479764 2.789069 3.374086 4.512641 5.087746 31 32 33 34 35 31 C 0.000000 32 C 1.396156 0.000000 33 H 2.151381 1.087141 0.000000 34 H 1.085757 2.152335 2.471159 0.000000 35 H 2.157411 3.404068 4.298037 2.488900 0.000000 36 H 3.396553 3.866208 4.953341 4.298645 2.487669 37 H 3.870130 3.392968 4.294923 4.955873 4.293906 38 H 5.105726 4.114157 4.588566 6.100722 6.129828 39 H 4.721757 3.645838 3.842256 5.539790 6.089883 36 37 38 39 36 H 0.000000 37 H 2.462729 0.000000 38 H 4.635090 2.326438 0.000000 39 H 5.221340 3.380384 1.755237 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.598146 -0.460853 -1.135892 2 6 0 1.709018 -0.963391 -0.188123 3 6 0 1.132413 -1.191255 1.229145 4 6 0 -0.085790 -2.128199 1.210052 5 6 0 -1.180940 -1.652800 0.249277 6 6 0 -0.610935 -1.411042 -1.156212 7 1 0 -1.389111 -1.017897 -1.817965 8 1 0 -0.314159 -2.385609 -1.566187 9 8 0 -1.701854 -0.447064 0.826059 10 6 0 -2.849678 0.114943 0.336784 11 6 0 -3.095878 1.434323 0.737890 12 6 0 -4.267707 2.076610 0.347536 13 6 0 -5.207157 1.417716 -0.450458 14 6 0 -4.961055 0.101579 -0.840952 15 6 0 -3.792028 -0.557159 -0.452398 16 1 0 -3.629863 -1.583700 -0.759250 17 1 0 -5.682718 -0.427966 -1.454955 18 1 0 -6.117663 1.920891 -0.758096 19 1 0 -4.442100 3.099564 0.665796 20 1 0 -2.360455 1.935061 1.358491 21 1 0 -1.975930 -2.409673 0.211408 22 1 0 0.220189 -3.131895 0.888776 23 1 0 -0.510660 -2.228931 2.214154 24 1 0 0.837012 -0.226284 1.655172 25 1 0 1.907380 -1.599509 1.886886 26 1 0 2.037876 -1.942477 -0.566967 27 6 0 2.932401 -0.062247 -0.164345 28 6 0 2.832158 1.300320 0.152380 29 6 0 3.965047 2.113567 0.194559 30 6 0 5.225413 1.579231 -0.080327 31 6 0 5.341129 0.225037 -0.395773 32 6 0 4.203765 -0.583649 -0.436789 33 1 0 4.303513 -1.637050 -0.686334 34 1 0 6.314907 -0.203341 -0.612835 35 1 0 6.106953 2.211913 -0.048983 36 1 0 3.862388 3.166134 0.440797 37 1 0 1.860575 1.733309 0.371541 38 1 0 0.262134 0.532036 -0.817678 39 1 0 0.994631 -0.344450 -2.150374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8855082 0.1687761 0.1536194 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1342.9555008333 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.60D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.013378 0.000773 -0.000796 Ang= 1.54 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) = -773.192563860 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0097 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 0.000921223 0.000684331 -0.000266596 2 6 -0.000063688 0.000786983 0.000579050 3 6 0.000238050 0.000247867 -0.001905097 4 6 -0.000892690 0.000587290 -0.000274211 5 6 -0.000641059 0.001290775 0.003001189 6 6 -0.000319680 -0.001113754 0.000668388 7 1 0.000109899 -0.000198887 -0.000864951 8 1 -0.000488370 0.000667964 0.000249226 9 8 -0.001275825 -0.002918798 -0.002184236 10 6 0.003087589 0.001857854 0.001440800 11 6 0.000213635 -0.000691469 -0.001909683 12 6 -0.001044083 0.000574924 0.000992282 13 6 0.000017518 0.001031689 0.000837657 14 6 -0.000060931 -0.001487469 -0.000020932 15 6 -0.000488790 -0.000504612 -0.000490808 16 1 -0.000360259 0.000173025 -0.000283785 17 1 0.000069272 0.000776945 -0.000831586 18 1 0.000216750 -0.000124623 -0.000823953 19 1 0.000413913 -0.000888413 -0.000541545 20 1 -0.000083584 -0.000241575 0.000727507 21 1 0.000229944 -0.000063779 0.000249261 22 1 -0.000419333 0.000666830 0.000976395 23 1 0.000658711 -0.000330160 0.000249219 24 1 0.000598344 -0.000782913 -0.000241373 25 1 -0.000292429 0.000355449 0.000815028 26 1 -0.000060482 0.000756294 0.000176123 27 6 0.000507997 0.000336217 -0.000402982 28 6 -0.000446036 -0.000711164 0.000757398 29 6 -0.000155268 0.000935107 -0.000062538 30 6 0.000421632 0.000792673 -0.000215489 31 6 0.000545728 -0.000213772 -0.000753110 32 6 -0.000263396 -0.000852503 -0.000185944 33 1 -0.000062659 0.000671191 0.000229836 34 1 -0.000644710 0.000153753 0.000672006 35 1 -0.000441388 -0.000656008 0.000366701 36 1 0.000178178 -0.000850415 -0.000212444 37 1 0.000567962 -0.000144630 -0.000494349 38 1 0.000404222 -0.000794761 -0.000171288 39 1 -0.000895909 0.000222542 0.000148836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003087589 RMS 0.000839700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003371435 RMS 0.000489754 Search for a local minimum. Step number 3 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.41D-03 DEPred=-3.13D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 8.4853D-01 8.8911D-01 Trust test= 1.09D+00 RLast= 2.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.00448 0.00489 0.00550 0.01424 Eigenvalues --- 0.01782 0.01852 0.01956 0.01973 0.02709 Eigenvalues --- 0.02771 0.02803 0.02808 0.02816 0.02823 Eigenvalues --- 0.02830 0.02843 0.02846 0.02859 0.02863 Eigenvalues --- 0.02866 0.02867 0.02870 0.02871 0.02877 Eigenvalues --- 0.02881 0.03576 0.03716 0.03770 0.04290 Eigenvalues --- 0.04721 0.04784 0.04841 0.05205 0.05416 Eigenvalues --- 0.05795 0.06234 0.06441 0.07641 0.08145 Eigenvalues --- 0.08179 0.08195 0.08288 0.08343 0.09135 Eigenvalues --- 0.12146 0.13414 0.15421 0.15812 0.15875 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16026 0.17986 Eigenvalues --- 0.20700 0.21948 0.22000 0.22000 0.22002 Eigenvalues --- 0.23245 0.23477 0.24880 0.24995 0.25100 Eigenvalues --- 0.27006 0.27225 0.27574 0.28534 0.28580 Eigenvalues --- 0.28780 0.30328 0.31664 0.31864 0.31883 Eigenvalues --- 0.31895 0.31939 0.31977 0.32026 0.32090 Eigenvalues --- 0.32141 0.32336 0.33190 0.33201 0.33233 Eigenvalues --- 0.33248 0.33263 0.33279 0.33333 0.33417 Eigenvalues --- 0.33457 0.33738 0.41569 0.49706 0.50062 Eigenvalues --- 0.50320 0.50328 0.50558 0.54924 0.55867 Eigenvalues --- 0.56154 0.56395 0.56677 0.56777 0.56969 Eigenvalues --- 0.57705 RFO step: Lambda=-3.50671243D-04 EMin= 4.30950084D-03 Quartic linear search produced a step of -0.05290. Iteration 1 RMS(Cart)= 0.03106525 RMS(Int)= 0.00028536 Iteration 2 RMS(Cart)= 0.00050825 RMS(Int)= 0.00001631 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91830 -0.00016 -0.00038 0.00009 -0.00029 2.91801 R2 2.90622 -0.00092 0.00008 -0.00259 -0.00252 2.90370 R3 2.07009 0.00089 0.00070 0.00143 0.00213 2.07222 R4 2.07003 0.00082 0.00078 0.00113 0.00190 2.07193 R5 2.92331 -0.00026 -0.00045 -0.00015 -0.00059 2.92272 R6 2.07894 0.00073 0.00064 0.00109 0.00172 2.08066 R7 2.87169 0.00017 0.00046 -0.00013 0.00033 2.87202 R8 2.90444 -0.00080 -0.00004 -0.00313 -0.00317 2.90127 R9 2.07003 0.00099 0.00073 0.00170 0.00243 2.07246 R10 2.06998 0.00080 0.00082 0.00101 0.00183 2.07181 R11 2.89594 0.00017 0.00034 -0.00004 0.00030 2.89624 R12 2.07375 0.00108 0.00065 0.00210 0.00275 2.07650 R13 2.06913 0.00072 0.00085 0.00070 0.00155 2.07068 R14 2.90228 0.00036 0.00031 0.00075 0.00105 2.90333 R15 2.71084 0.00337 -0.00078 0.00882 0.00804 2.71888 R16 2.07552 -0.00002 0.00079 -0.00141 -0.00062 2.07490 R17 2.06840 0.00086 0.00069 0.00136 0.00205 2.07045 R18 2.07520 0.00085 0.00066 0.00140 0.00206 2.07727 R19 2.58605 0.00128 0.00057 0.00156 0.00212 2.58818 R20 2.64714 0.00119 -0.00137 0.00463 0.00327 2.65041 R21 2.64734 0.00071 -0.00117 0.00354 0.00237 2.64971 R22 2.63079 -0.00037 -0.00118 0.00159 0.00041 2.63120 R23 2.04992 0.00066 0.00094 0.00036 0.00130 2.05122 R24 2.64123 0.00022 -0.00134 0.00282 0.00148 2.64270 R25 2.05115 0.00109 0.00073 0.00188 0.00261 2.05375 R26 2.63566 -0.00073 -0.00120 0.00104 -0.00017 2.63549 R27 2.05002 0.00086 0.00084 0.00107 0.00191 2.05193 R28 2.63990 0.00065 -0.00139 0.00368 0.00229 2.64219 R29 2.05121 0.00113 0.00076 0.00195 0.00271 2.05393 R30 2.04775 0.00017 0.00083 -0.00089 -0.00006 2.04770 R31 2.65030 0.00069 -0.00142 0.00385 0.00243 2.65274 R32 2.64727 0.00027 -0.00128 0.00291 0.00162 2.64890 R33 2.63655 -0.00015 -0.00123 0.00209 0.00086 2.63741 R34 2.05232 0.00076 0.00073 0.00097 0.00169 2.05401 R35 2.63859 0.00011 -0.00130 0.00260 0.00130 2.63989 R36 2.05196 0.00089 0.00076 0.00128 0.00204 2.05400 R37 2.63665 -0.00011 -0.00128 0.00219 0.00091 2.63756 R38 2.05136 0.00087 0.00079 0.00117 0.00196 2.05332 R39 2.63835 -0.00001 -0.00125 0.00234 0.00109 2.63944 R40 2.05178 0.00094 0.00079 0.00138 0.00217 2.05396 R41 2.05440 0.00071 0.00072 0.00083 0.00155 2.05595 A1 1.95259 -0.00019 -0.00069 0.00012 -0.00056 1.95204 A2 1.91486 -0.00002 0.00067 -0.00135 -0.00068 1.91418 A3 1.92047 -0.00017 -0.00014 -0.00295 -0.00309 1.91739 A4 1.89937 0.00014 -0.00001 0.00186 0.00184 1.90121 A5 1.91557 0.00015 -0.00016 0.00051 0.00034 1.91591 A6 1.85848 0.00010 0.00039 0.00194 0.00233 1.86081 A7 1.91993 0.00002 -0.00022 -0.00144 -0.00166 1.91827 A8 1.86847 0.00012 -0.00058 0.00191 0.00134 1.86981 A9 1.97767 -0.00043 0.00051 -0.00485 -0.00435 1.97332 A10 1.87111 0.00001 0.00005 0.00209 0.00214 1.87326 A11 1.95313 0.00007 -0.00055 -0.00049 -0.00106 1.95207 A12 1.86763 0.00024 0.00078 0.00346 0.00425 1.87188 A13 1.95395 0.00022 -0.00063 -0.00040 -0.00103 1.95292 A14 1.90400 0.00007 0.00066 0.00328 0.00395 1.90795 A15 1.91912 -0.00023 -0.00022 -0.00390 -0.00412 1.91500 A16 1.90509 -0.00004 0.00009 0.00169 0.00178 1.90687 A17 1.91879 -0.00017 -0.00018 -0.00218 -0.00237 1.91641 A18 1.86041 0.00014 0.00033 0.00170 0.00204 1.86244 A19 1.96611 -0.00049 -0.00030 -0.00318 -0.00349 1.96262 A20 1.91793 -0.00009 -0.00048 -0.00067 -0.00114 1.91679 A21 1.93077 -0.00012 -0.00037 -0.00203 -0.00241 1.92836 A22 1.87491 0.00054 0.00093 0.00565 0.00659 1.88149 A23 1.90305 0.00024 0.00052 -0.00082 -0.00031 1.90275 A24 1.86767 -0.00004 -0.00027 0.00149 0.00122 1.86889 A25 1.93622 0.00005 -0.00070 0.00327 0.00258 1.93881 A26 1.84229 0.00099 0.00113 0.00574 0.00687 1.84915 A27 1.90192 -0.00044 -0.00154 -0.00135 -0.00289 1.89903 A28 1.95025 -0.00073 0.00026 -0.00427 -0.00404 1.94622 A29 1.92364 0.00026 0.00073 -0.00054 0.00021 1.92384 A30 1.90735 -0.00011 0.00007 -0.00267 -0.00260 1.90475 A31 1.95730 -0.00003 -0.00019 -0.00027 -0.00046 1.95683 A32 1.92305 0.00007 -0.00034 -0.00031 -0.00065 1.92240 A33 1.91854 -0.00014 -0.00034 0.00037 0.00003 1.91857 A34 1.92406 -0.00009 0.00065 -0.00247 -0.00182 1.92224 A35 1.87785 0.00014 0.00069 0.00088 0.00157 1.87942 A36 1.86000 0.00006 -0.00048 0.00196 0.00148 1.86148 A37 2.10134 0.00252 0.00023 0.00928 0.00951 2.11086 A38 2.01734 -0.00089 0.00106 -0.00486 -0.00388 2.01346 A39 2.17559 0.00182 0.00049 0.00647 0.00688 2.18247 A40 2.08858 -0.00088 -0.00147 -0.00025 -0.00178 2.08679 A41 2.09693 0.00041 0.00107 -0.00002 0.00106 2.09799 A42 2.07081 -0.00061 0.00023 -0.00359 -0.00337 2.06744 A43 2.11543 0.00020 -0.00130 0.00362 0.00231 2.11774 A44 2.10409 0.00006 -0.00032 0.00038 0.00005 2.10414 A45 2.08041 0.00024 0.00034 0.00112 0.00146 2.08187 A46 2.09868 -0.00030 -0.00002 -0.00149 -0.00151 2.09717 A47 2.07842 0.00008 -0.00005 -0.00007 -0.00013 2.07829 A48 2.10295 -0.00003 -0.00002 0.00016 0.00014 2.10309 A49 2.10179 -0.00005 0.00007 -0.00006 0.00001 2.10180 A50 2.11153 0.00017 -0.00036 0.00105 0.00069 2.11222 A51 2.09604 -0.00025 -0.00016 -0.00093 -0.00110 2.09494 A52 2.07562 0.00008 0.00052 -0.00011 0.00041 2.07603 A53 2.08675 0.00017 0.00112 -0.00095 0.00018 2.08693 A54 2.10987 0.00018 0.00035 0.00064 0.00098 2.11085 A55 2.08653 -0.00035 -0.00147 0.00036 -0.00112 2.08541 A56 2.12013 0.00023 0.00009 0.00065 0.00073 2.12086 A57 2.10234 0.00005 0.00002 0.00011 0.00013 2.10247 A58 2.06053 -0.00028 -0.00011 -0.00071 -0.00081 2.05972 A59 2.11191 0.00003 0.00011 0.00009 0.00020 2.11211 A60 2.09077 -0.00003 0.00021 -0.00057 -0.00036 2.09041 A61 2.08051 0.00000 -0.00033 0.00049 0.00016 2.08067 A62 2.09895 0.00003 -0.00005 0.00013 0.00008 2.09902 A63 2.08876 0.00001 0.00026 -0.00031 -0.00004 2.08871 A64 2.09548 -0.00004 -0.00021 0.00018 -0.00003 2.09545 A65 2.08380 0.00008 0.00001 0.00008 0.00009 2.08389 A66 2.09938 -0.00003 0.00009 -0.00017 -0.00008 2.09929 A67 2.10001 -0.00004 -0.00010 0.00009 -0.00001 2.10000 A68 2.09585 0.00002 -0.00006 0.00002 -0.00004 2.09581 A69 2.09730 -0.00004 -0.00005 -0.00006 -0.00011 2.09719 A70 2.09004 0.00002 0.00011 0.00004 0.00015 2.09018 A71 2.11534 0.00012 0.00009 0.00039 0.00048 2.11582 A72 2.08123 -0.00009 0.00043 -0.00114 -0.00072 2.08051 A73 2.08661 -0.00003 -0.00052 0.00075 0.00023 2.08684 D1 -0.96100 -0.00013 -0.00155 -0.00240 -0.00395 -0.96495 D2 1.06649 -0.00004 -0.00192 0.00039 -0.00153 1.06496 D3 3.12131 0.00008 -0.00104 0.00311 0.00206 3.12338 D4 1.14876 -0.00009 -0.00157 -0.00090 -0.00246 1.14629 D5 -3.10694 0.00000 -0.00194 0.00189 -0.00004 -3.10698 D6 -1.05212 0.00012 -0.00106 0.00461 0.00355 -1.04856 D7 -3.09521 -0.00008 -0.00078 -0.00106 -0.00184 -3.09705 D8 -1.06772 0.00001 -0.00115 0.00173 0.00058 -1.06714 D9 0.98710 0.00013 -0.00027 0.00445 0.00417 0.99128 D10 0.96938 0.00008 0.00116 -0.00388 -0.00272 0.96667 D11 3.11960 0.00000 0.00163 -0.00748 -0.00586 3.11375 D12 -1.11881 0.00002 0.00064 -0.00506 -0.00441 -1.12322 D13 -1.14934 0.00014 0.00077 -0.00352 -0.00275 -1.15209 D14 1.00088 0.00005 0.00124 -0.00713 -0.00589 0.99499 D15 3.04565 0.00008 0.00026 -0.00470 -0.00445 3.04120 D16 3.10639 -0.00015 0.00040 -0.00719 -0.00679 3.09961 D17 -1.02657 -0.00024 0.00087 -0.01079 -0.00993 -1.03650 D18 1.01820 -0.00021 -0.00011 -0.00837 -0.00848 1.00972 D19 0.94953 0.00041 0.00173 0.00706 0.00880 0.95833 D20 -1.16093 0.00027 0.00157 0.00297 0.00455 -1.15639 D21 3.08783 0.00018 0.00092 0.00124 0.00216 3.08999 D22 -1.07630 0.00026 0.00250 0.00438 0.00688 -1.06941 D23 3.09642 0.00011 0.00234 0.00029 0.00263 3.09905 D24 1.06200 0.00003 0.00169 -0.00144 0.00025 1.06225 D25 -3.11897 -0.00008 0.00182 -0.00081 0.00101 -3.11796 D26 1.05375 -0.00023 0.00167 -0.00490 -0.00324 1.05051 D27 -0.98067 -0.00031 0.00101 -0.00664 -0.00562 -0.98629 D28 0.98107 0.00005 -0.00177 0.03106 0.02930 1.01037 D29 -2.18157 0.00010 -0.00202 0.03417 0.03217 -2.14940 D30 -1.20204 0.00030 -0.00145 0.03725 0.03580 -1.16624 D31 1.91851 0.00036 -0.00169 0.04036 0.03867 1.95718 D32 3.03638 0.00011 -0.00168 0.03288 0.03120 3.06758 D33 -0.12626 0.00016 -0.00192 0.03599 0.03407 -0.09219 D34 -0.95030 -0.00021 -0.00141 -0.00431 -0.00572 -0.95602 D35 1.13949 0.00009 -0.00076 0.00031 -0.00045 1.13904 D36 -3.08524 -0.00009 -0.00160 0.00049 -0.00112 -3.08636 D37 1.15953 0.00000 -0.00092 0.00071 -0.00021 1.15932 D38 -3.03386 0.00030 -0.00027 0.00532 0.00505 -3.02880 D39 -0.97541 0.00012 -0.00111 0.00550 0.00439 -0.97102 D40 -3.08879 0.00005 -0.00057 0.00249 0.00192 -3.08687 D41 -0.99900 0.00035 0.00008 0.00711 0.00719 -0.99181 D42 1.05945 0.00017 -0.00077 0.00729 0.00652 1.06597 D43 0.92844 0.00008 0.00093 -0.00068 0.00026 0.92870 D44 -1.18709 0.00032 0.00032 -0.00088 -0.00057 -1.18766 D45 3.04935 0.00014 0.00042 -0.00015 0.00025 3.04960 D46 -1.18607 0.00013 0.00108 -0.00170 -0.00061 -1.18668 D47 2.98158 0.00037 0.00047 -0.00190 -0.00144 2.98015 D48 0.93483 0.00019 0.00057 -0.00118 -0.00061 0.93422 D49 3.07891 -0.00023 0.00062 -0.00605 -0.00542 3.07349 D50 0.96338 0.00001 0.00001 -0.00625 -0.00625 0.95713 D51 -1.08337 -0.00017 0.00011 -0.00553 -0.00543 -1.08879 D52 -0.93578 -0.00029 -0.00085 0.00403 0.00319 -0.93259 D53 -3.08543 -0.00029 -0.00076 0.00642 0.00567 -3.07976 D54 1.17604 -0.00039 -0.00093 0.00491 0.00399 1.18003 D55 1.11492 0.00051 0.00027 0.01061 0.01088 1.12580 D56 -1.03473 0.00051 0.00036 0.01300 0.01336 -1.02137 D57 -3.05644 0.00041 0.00019 0.01149 0.01168 -3.04476 D58 -3.04390 0.00006 0.00105 0.00394 0.00499 -3.03892 D59 1.08963 0.00006 0.00115 0.00633 0.00747 1.09710 D60 -0.93208 -0.00004 0.00097 0.00482 0.00579 -0.92629 D61 -2.94705 0.00008 -0.00280 0.00510 0.00230 -2.94475 D62 1.22975 -0.00019 -0.00281 -0.00008 -0.00288 1.22687 D63 -0.90398 0.00004 -0.00396 0.00528 0.00131 -0.90266 D64 -2.88303 -0.00040 0.00472 -0.02976 -0.02506 -2.90808 D65 0.32144 -0.00125 0.00026 -0.05511 -0.05483 0.26660 D66 -3.08853 -0.00058 -0.00267 -0.01478 -0.01735 -3.10588 D67 0.04705 -0.00058 -0.00264 -0.01516 -0.01772 0.02932 D68 -0.00646 0.00034 0.00153 0.00949 0.01102 0.00456 D69 3.12912 0.00034 0.00155 0.00911 0.01065 3.13977 D70 3.08709 0.00054 0.00297 0.01598 0.01906 3.10614 D71 -0.04632 0.00036 0.00311 0.00948 0.01267 -0.03365 D72 0.01076 -0.00036 -0.00163 -0.01019 -0.01183 -0.00107 D73 -3.12265 -0.00054 -0.00149 -0.01670 -0.01822 -3.14086 D74 -0.00428 -0.00003 -0.00039 -0.00075 -0.00112 -0.00540 D75 -3.13993 -0.00011 -0.00053 -0.00322 -0.00374 3.13951 D76 -3.13970 -0.00004 -0.00042 -0.00034 -0.00072 -3.14042 D77 0.00783 -0.00011 -0.00056 -0.00280 -0.00334 0.00449 D78 0.01054 -0.00024 -0.00066 -0.00718 -0.00785 0.00269 D79 -3.13629 -0.00002 -0.00033 -0.00005 -0.00039 -3.13668 D80 -3.13706 -0.00016 -0.00053 -0.00468 -0.00520 3.14093 D81 -0.00070 0.00006 -0.00019 0.00244 0.00226 0.00156 D82 -0.00615 0.00022 0.00056 0.00645 0.00699 0.00084 D83 3.13423 0.00024 0.00058 0.00746 0.00804 -3.14092 D84 3.14067 0.00000 0.00022 -0.00068 -0.00047 3.14021 D85 -0.00213 0.00001 0.00024 0.00033 0.00058 -0.00155 D86 -0.00447 0.00007 0.00060 0.00223 0.00284 -0.00163 D87 3.12905 0.00026 0.00047 0.00864 0.00915 3.13819 D88 3.13832 0.00006 0.00058 0.00123 0.00180 3.14012 D89 -0.01135 0.00024 0.00045 0.00765 0.00811 -0.00324 D90 3.12148 0.00010 -0.00002 0.00372 0.00370 3.12518 D91 -0.01722 0.00008 0.00011 0.00294 0.00305 -0.01418 D92 0.00045 0.00004 0.00021 0.00068 0.00089 0.00134 D93 -3.13826 0.00002 0.00034 -0.00010 0.00023 -3.13802 D94 -3.12138 -0.00009 0.00026 -0.00368 -0.00342 -3.12479 D95 0.02234 -0.00008 -0.00022 -0.00299 -0.00321 0.01913 D96 -0.00012 -0.00003 0.00003 -0.00066 -0.00063 -0.00075 D97 -3.13959 -0.00003 -0.00045 0.00003 -0.00042 -3.14001 D98 0.00027 -0.00004 -0.00037 -0.00071 -0.00108 -0.00081 D99 3.14002 0.00001 0.00014 0.00023 0.00037 3.14039 D100 3.13899 -0.00002 -0.00050 0.00007 -0.00043 3.13856 D101 -0.00444 0.00003 0.00001 0.00100 0.00102 -0.00343 D102 -0.00131 0.00003 0.00029 0.00070 0.00098 -0.00033 D103 3.14010 0.00003 0.00062 0.00013 0.00075 3.14085 D104 -3.14105 -0.00002 -0.00023 -0.00024 -0.00047 -3.14153 D105 0.00036 -0.00002 0.00010 -0.00081 -0.00070 -0.00035 D106 0.00163 -0.00002 -0.00005 -0.00068 -0.00073 0.00091 D107 3.14033 0.00001 0.00026 -0.00017 0.00009 3.14042 D108 -3.13978 -0.00002 -0.00038 -0.00012 -0.00050 -3.14027 D109 -0.00108 0.00001 -0.00007 0.00040 0.00032 -0.00076 D110 -0.00093 0.00002 -0.00012 0.00068 0.00056 -0.00036 D111 3.13854 0.00002 0.00037 -0.00002 0.00035 3.13889 D112 -3.13963 -0.00001 -0.00042 0.00017 -0.00025 -3.13988 D113 -0.00016 -0.00001 0.00007 -0.00053 -0.00046 -0.00063 Item Value Threshold Converged? Maximum Force 0.003371 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.169336 0.001800 NO RMS Displacement 0.031108 0.001200 NO Predicted change in Energy=-1.887536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072267 0.094300 0.061138 2 6 0 0.005443 0.034128 1.602150 3 6 0 1.484247 0.003442 2.054119 4 6 0 2.281824 1.184843 1.483798 5 6 0 2.185798 1.273073 -0.043265 6 6 0 0.720578 1.282395 -0.505326 7 1 0 0.670233 1.282180 -1.599803 8 1 0 0.270553 2.227374 -0.169427 9 8 0 2.891683 0.126634 -0.550672 10 6 0 3.195156 0.018864 -1.881877 11 6 0 3.614457 -1.252046 -2.301500 12 6 0 3.989094 -1.464324 -3.625617 13 6 0 3.946306 -0.418496 -4.553034 14 6 0 3.525793 0.843138 -4.132948 15 6 0 3.150522 1.072670 -2.805766 16 1 0 2.830773 2.063569 -2.505673 17 1 0 3.486006 1.666902 -4.840876 18 1 0 4.234349 -0.586231 -5.586444 19 1 0 4.313419 -2.454685 -3.934054 20 1 0 3.643808 -2.054332 -1.570952 21 1 0 2.695174 2.186430 -0.377775 22 1 0 1.899895 2.127612 1.899446 23 1 0 3.336476 1.110135 1.771555 24 1 0 1.944651 -0.936088 1.725389 25 1 0 1.536711 0.013979 3.149167 26 1 0 -0.435465 0.967231 1.985821 27 6 0 -0.790777 -1.117242 2.193923 28 6 0 -0.535694 -2.448982 1.830651 29 6 0 -1.260238 -3.499782 2.395200 30 6 0 -2.257502 -3.240516 3.338475 31 6 0 -2.521985 -1.921675 3.711021 32 6 0 -1.794101 -0.874106 3.142127 33 1 0 -2.008926 0.150939 3.436736 34 1 0 -3.295908 -1.705726 4.442987 35 1 0 -2.822211 -4.058361 3.777646 36 1 0 -1.045373 -4.522741 2.097205 37 1 0 0.238375 -2.670432 1.100439 38 1 0 0.325455 -0.834455 -0.365125 39 1 0 -1.119452 0.161895 -0.256617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544142 0.000000 3 C 2.530407 1.546635 0.000000 4 C 2.958883 2.553441 1.535285 0.000000 5 C 2.549365 2.999387 2.550129 1.532622 0.000000 6 C 1.536573 2.551675 2.961363 2.530538 1.536378 7 H 2.172808 3.500298 3.955874 3.480704 2.172518 8 H 2.172715 2.831800 3.370917 2.804502 2.143542 9 O 3.026608 3.601886 2.963273 2.372932 1.438769 10 C 3.802243 4.723658 4.291795 3.677152 2.443836 11 C 4.581117 5.469708 5.008539 4.694978 3.676536 12 C 5.702292 6.741245 6.378715 6.003248 4.855766 13 C 6.140234 7.322674 7.063585 6.464096 5.128236 14 C 5.576482 6.777810 6.569079 5.762991 4.325036 15 C 4.422976 5.513603 5.247686 4.378080 2.932962 16 H 4.346744 5.382874 5.181598 4.121819 2.665395 17 H 6.258125 7.502856 7.369877 6.456310 4.986252 18 H 7.134791 8.363275 8.141804 7.545686 6.195191 19 H 6.457021 7.443278 7.064334 6.835691 5.793201 20 H 4.592336 5.260032 4.694601 4.656045 3.940969 21 H 3.496910 3.973306 3.485095 2.153947 1.097990 22 H 3.376855 2.839015 2.169973 1.098838 2.141519 23 H 3.946768 3.504607 2.176089 1.095754 2.155036 24 H 2.810585 2.171874 1.096701 2.161111 2.840191 25 H 3.482984 2.176798 1.096355 2.167849 3.492600 26 H 2.144370 1.101038 2.149150 2.771829 3.328926 27 C 2.555947 1.519808 2.539924 3.904452 4.424773 28 C 3.132766 2.551642 3.185040 4.611225 4.977125 29 C 4.447083 3.836587 4.463308 5.943279 6.371925 30 C 5.161122 4.342699 5.116006 6.605233 7.179942 31 C 4.836002 3.828890 4.743553 6.139019 6.816473 32 C 3.659920 2.536686 3.563905 4.858239 5.531428 33 H 3.892109 2.727093 3.759740 4.826329 5.564648 34 H 5.729970 4.690029 5.610511 6.944298 7.684322 35 H 6.214436 5.429262 6.165580 7.668383 8.252497 36 H 5.139025 4.702590 5.185284 6.634985 6.972341 37 H 2.969914 2.760546 3.100210 4.380159 4.544419 38 H 1.096571 2.174170 2.810269 3.365035 2.829513 39 H 1.096419 2.176402 3.484803 3.955268 3.493553 6 7 8 9 10 6 C 0.000000 7 H 1.095634 0.000000 8 H 1.099243 1.760430 0.000000 9 O 2.459987 2.714923 3.380648 0.000000 10 C 3.100796 2.837388 4.045158 1.369604 0.000000 11 C 4.245487 3.947548 5.275774 2.342767 1.402537 12 C 5.288088 4.760467 6.277056 3.631907 2.422977 13 C 5.448145 4.727211 6.302999 4.174721 2.809020 14 C 4.606714 3.842369 5.312457 3.707853 2.419932 15 C 3.352706 2.765877 4.071591 2.459153 1.402166 16 H 3.010738 2.469636 3.469814 2.752718 2.168574 17 H 5.156785 4.310585 5.698746 4.596901 3.399456 18 H 6.454154 5.664555 7.278195 5.260221 3.894853 19 H 6.215339 5.717140 7.241468 4.486849 3.402997 20 H 4.562299 4.469373 5.628154 2.522553 2.143852 21 H 2.175449 2.532076 2.433901 2.076359 2.685264 22 H 2.808578 3.804151 2.635325 3.315212 4.519172 23 H 3.472288 4.301687 3.796777 2.560831 3.815548 24 H 3.375814 4.195446 4.049744 2.684531 3.935488 25 H 3.953514 4.991176 4.185133 3.941757 5.297345 26 H 2.764341 3.765430 2.594516 4.267354 5.388867 27 C 3.915150 4.720608 4.230638 4.758208 5.812964 28 C 4.578011 5.209976 5.149626 4.904224 5.813120 29 C 5.933456 6.523338 6.459176 6.250400 7.108079 30 C 6.640820 7.308420 6.970958 7.278549 8.222354 31 C 6.209498 6.975658 6.330146 7.187865 8.229939 32 C 4.927274 5.762674 4.984813 6.049365 7.136574 33 H 4.926484 5.815869 4.744683 6.317910 7.442282 34 H 7.038952 7.821328 7.033014 8.159685 9.225618 35 H 7.708365 8.344789 8.040836 8.300428 9.212094 36 H 6.602376 7.092834 7.241087 6.642918 7.378439 37 H 4.293698 4.806345 5.059851 4.194018 4.986890 38 H 2.157970 2.474560 3.068568 2.746570 3.356170 39 H 2.168661 2.502431 2.491169 4.022054 4.612783 11 12 13 14 15 11 C 0.000000 12 C 1.392373 0.000000 13 C 2.423702 1.398459 0.000000 14 C 2.784216 2.407574 1.394641 0.000000 15 C 2.423597 2.794941 2.431006 1.398186 0.000000 16 H 3.413085 3.878402 3.405399 2.149541 1.083594 17 H 3.871070 3.396251 2.154905 1.086891 2.146470 18 H 3.408582 2.162414 1.085836 2.158193 3.414498 19 H 2.144789 1.086800 2.159623 3.396402 3.881699 20 H 1.085460 2.165406 3.414714 3.869506 3.397975 21 H 4.045851 5.054771 5.077771 4.073780 2.709787 22 H 5.657716 6.913254 7.232217 6.378338 4.981565 23 H 4.716668 6.015249 6.535215 5.913568 4.581251 24 H 4.370803 5.752569 6.610077 6.323430 5.101040 25 H 5.969055 7.355084 8.081898 7.594284 6.259908 26 H 6.301442 7.548339 7.992295 7.290150 5.985794 27 C 6.295482 7.538879 8.273430 7.906021 6.732492 28 C 5.977548 7.156404 8.059940 7.930841 6.891051 29 C 7.132598 8.243107 9.213055 9.186063 8.210492 30 C 8.381123 9.522258 10.427221 10.292953 9.252135 31 C 8.617118 9.819857 10.601554 10.283368 9.143957 32 C 7.682995 8.921663 9.611210 9.174798 7.976006 33 H 8.155866 9.405432 9.981256 9.402785 8.150971 34 H 9.666803 10.873450 11.620457 11.250732 10.090608 35 H 9.287740 10.388995 11.334093 11.264961 10.263642 36 H 7.194447 8.212824 9.272937 9.407604 8.541270 37 H 4.998293 6.152902 7.126130 7.109193 6.144091 38 H 3.839461 4.944674 5.551771 5.220437 4.192238 39 H 5.347024 6.331824 6.667680 6.088377 5.055725 16 17 18 19 20 16 H 0.000000 17 H 2.457610 0.000000 18 H 4.299140 2.488472 0.000000 19 H 4.965191 4.300513 2.495549 0.000000 20 H 4.300213 4.956297 4.316043 2.488556 0.000000 21 H 2.135752 4.562302 6.098109 6.066777 4.506399 22 H 4.502856 6.939736 8.297780 7.800786 5.707324 23 H 4.411287 6.637514 7.604208 6.798260 4.613096 24 H 5.261658 7.229604 7.669943 6.320324 3.873431 25 H 6.152449 8.388843 9.162335 7.998526 5.567521 26 H 5.660723 7.903877 9.031035 8.325042 6.198463 27 C 6.731968 8.690842 9.277283 8.086636 5.892196 28 C 7.106330 8.810439 9.013126 7.532977 5.403229 29 C 8.467928 10.078802 10.118592 8.498078 6.470653 30 C 9.390310 11.134290 11.350926 9.832813 7.767558 31 C 9.120388 11.050284 11.570407 10.269080 8.119965 32 C 7.868738 9.902757 10.611928 9.480103 7.292249 33 H 7.898928 10.050437 10.997257 10.054345 7.867246 34 H 10.001384 11.981615 12.591566 11.341852 9.189595 35 H 10.436204 12.118216 12.228528 10.628232 8.627458 36 H 8.921350 10.343213 10.119784 8.328841 6.444908 37 H 6.491174 8.041069 8.063876 6.480636 4.371828 38 H 4.388292 6.023140 6.527115 5.591623 3.735449 39 H 4.927362 6.670137 7.591438 7.063010 5.415512 21 22 23 24 25 21 H 0.000000 22 H 2.412812 0.000000 23 H 2.487830 1.765044 0.000000 24 H 3.838841 3.068967 2.475144 0.000000 25 H 4.301267 2.482167 2.517643 1.759598 0.000000 26 H 4.107789 2.609186 3.780723 3.058660 2.480230 27 C 5.447911 4.225578 4.708909 2.781171 2.758505 28 C 6.066522 5.184789 5.259706 2.907239 3.478436 29 C 7.461078 6.473004 6.539882 4.158424 4.553889 30 C 8.233544 6.940573 7.257823 5.056730 5.002362 31 C 7.798303 6.263510 6.875680 4.986477 4.531606 32 C 6.473807 4.919367 5.669083 3.998656 3.447180 33 H 6.389231 4.642131 5.680335 4.443097 3.559915 34 H 8.618683 6.939773 7.684669 5.953246 5.290138 35 H 9.311631 8.005760 8.286566 6.056676 5.998261 36 H 8.070328 7.276050 7.143945 4.684290 5.324998 37 H 5.640043 5.140066 4.933692 2.511949 3.617875 38 H 3.839463 4.047343 4.172899 2.646201 3.812772 39 H 4.320277 4.198703 4.986776 3.810858 4.321625 26 27 28 29 30 26 H 0.000000 27 C 2.124754 0.000000 28 C 3.421204 1.403769 0.000000 29 C 4.560926 2.436679 1.395658 0.000000 30 C 4.780651 2.823043 2.421711 1.396969 0.000000 31 C 3.959250 2.438397 2.785533 2.411185 1.395737 32 C 2.563876 1.401736 2.404951 2.781561 2.419336 33 H 2.290691 2.153312 3.392567 3.869509 3.401972 34 H 4.622175 3.417643 3.872404 3.399415 2.157270 35 H 5.844978 3.909614 3.407206 2.159381 1.086572 36 H 5.524870 3.416373 2.152046 1.086928 2.157339 37 H 3.804018 2.160385 1.086937 2.147107 3.400471 38 H 3.058107 2.806185 2.858270 4.151841 5.116390 39 H 2.478897 2.783768 3.393249 4.523254 5.079000 31 32 33 34 35 31 C 0.000000 32 C 1.396731 0.000000 33 H 2.152717 1.087962 0.000000 34 H 1.086906 2.153893 2.473069 0.000000 35 H 2.158704 3.405932 4.300682 2.490374 0.000000 36 H 3.398578 3.868461 4.956417 4.301532 2.489314 37 H 3.872385 3.395031 4.297532 4.959278 4.296623 38 H 5.089689 4.098159 4.568860 6.082050 6.120778 39 H 4.695797 3.616616 3.798965 5.505565 6.081548 36 37 38 39 36 H 0.000000 37 H 2.464265 0.000000 38 H 4.641734 2.350803 0.000000 39 H 5.243260 3.421603 1.758477 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.600642 -0.474171 -1.126292 2 6 0 1.711860 -0.970561 -0.175942 3 6 0 1.134668 -1.184584 1.242904 4 6 0 -0.076499 -2.128012 1.231943 5 6 0 -1.172867 -1.661746 0.267836 6 6 0 -0.606364 -1.424953 -1.140518 7 1 0 -1.388024 -1.032598 -1.800427 8 1 0 -0.309500 -2.401147 -1.549484 9 8 0 -1.706773 -0.450750 0.832187 10 6 0 -2.858034 0.106579 0.342495 11 6 0 -3.117678 1.418332 0.765576 12 6 0 -4.282226 2.066700 0.362901 13 6 0 -5.202173 1.423312 -0.471028 14 6 0 -4.939145 0.120116 -0.892359 15 6 0 -3.776177 -0.545405 -0.492970 16 1 0 -3.598317 -1.558912 -0.832595 17 1 0 -5.643205 -0.394352 -1.541169 18 1 0 -6.107835 1.931496 -0.788147 19 1 0 -4.469265 3.082421 0.701224 20 1 0 -2.395610 1.905292 1.413427 21 1 0 -1.963432 -2.423043 0.235986 22 1 0 0.237763 -3.134284 0.921943 23 1 0 -0.500815 -2.219066 2.238095 24 1 0 0.835327 -0.216599 1.662609 25 1 0 1.912890 -1.586889 1.902081 26 1 0 2.041462 -1.953175 -0.547581 27 6 0 2.930722 -0.062858 -0.159641 28 6 0 2.830144 1.294689 0.183165 29 6 0 3.959391 2.114285 0.213577 30 6 0 5.217013 1.592033 -0.098132 31 6 0 5.333508 0.243741 -0.439631 32 6 0 4.199750 -0.571479 -0.469050 33 1 0 4.299813 -1.620700 -0.738838 34 1 0 6.305804 -0.175287 -0.685437 35 1 0 6.096242 2.230053 -0.075206 36 1 0 3.856274 3.162762 0.480928 37 1 0 1.860416 1.718217 0.431524 38 1 0 0.265210 0.521930 -0.813662 39 1 0 0.999778 -0.366221 -2.141759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8776431 0.1687627 0.1538370 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1342.2313095207 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.62D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 0.000250 -0.000645 Ang= -0.09 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) = -773.192764038 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0098 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 -0.000057959 0.000248315 -0.000335824 2 6 0.000302298 -0.000323151 0.000299784 3 6 -0.000151466 0.000060376 -0.000128628 4 6 0.000128874 -0.000382643 -0.000623760 5 6 -0.000051012 0.001351622 0.000283893 6 6 -0.000092288 -0.000422449 0.000202540 7 1 -0.000076130 0.000003860 0.000030973 8 1 -0.000128575 0.000108096 0.000030066 9 8 -0.000703916 -0.001559039 -0.000827208 10 6 0.000253877 0.001366364 0.000780445 11 6 0.000613611 0.000051787 -0.001297799 12 6 -0.000359698 0.000344479 0.000952650 13 6 -0.000388785 0.000706407 0.000603316 14 6 0.000206148 -0.000885705 0.000107288 15 6 -0.000012958 -0.000982122 0.000167893 16 1 -0.000025724 0.000296216 0.000092644 17 1 0.000025684 0.000117308 -0.000071266 18 1 0.000052790 -0.000034928 -0.000134381 19 1 0.000053966 -0.000095908 -0.000104814 20 1 -0.000011370 -0.000057847 0.000200481 21 1 0.000409327 0.000109203 -0.000498184 22 1 -0.000018189 0.000016503 -0.000126490 23 1 0.000225775 0.000034922 0.000076117 24 1 0.000057599 0.000045826 -0.000037011 25 1 -0.000019583 -0.000053298 0.000277852 26 1 0.000117416 0.000041668 0.000119171 27 6 -0.000286624 -0.000138627 0.000296488 28 6 -0.000467089 -0.000137534 0.000609839 29 6 -0.000050005 0.000816566 0.000017851 30 6 0.000309198 0.000674216 -0.000229073 31 6 0.000438137 -0.000219194 -0.000556941 32 6 -0.000077211 -0.000765178 -0.000418560 33 1 0.000015662 0.000115350 0.000106522 34 1 -0.000088847 0.000010981 0.000115538 35 1 -0.000071923 -0.000112904 0.000064035 36 1 0.000029270 -0.000135301 -0.000011559 37 1 0.000098867 -0.000040489 -0.000100882 38 1 0.000003540 -0.000179773 0.000086308 39 1 -0.000202689 0.000006023 -0.000019313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559039 RMS 0.000411901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231924 RMS 0.000223282 Search for a local minimum. Step number 4 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.00D-04 DEPred=-1.89D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.4270D+00 3.6607D-01 Trust test= 1.06D+00 RLast= 1.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00404 0.00434 0.00450 0.00554 0.01254 Eigenvalues --- 0.01789 0.01818 0.01896 0.01969 0.02729 Eigenvalues --- 0.02779 0.02800 0.02813 0.02822 0.02829 Eigenvalues --- 0.02841 0.02844 0.02849 0.02859 0.02863 Eigenvalues --- 0.02866 0.02867 0.02870 0.02871 0.02881 Eigenvalues --- 0.02920 0.03592 0.03754 0.03809 0.04373 Eigenvalues --- 0.04718 0.04802 0.04857 0.05193 0.05420 Eigenvalues --- 0.05793 0.06268 0.06429 0.07694 0.08120 Eigenvalues --- 0.08162 0.08178 0.08275 0.08432 0.09153 Eigenvalues --- 0.12139 0.13355 0.15548 0.15785 0.15938 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16054 0.18028 Eigenvalues --- 0.20708 0.21967 0.21993 0.22000 0.22000 Eigenvalues --- 0.23276 0.23466 0.24833 0.24997 0.26605 Eigenvalues --- 0.27153 0.27419 0.27600 0.28533 0.28573 Eigenvalues --- 0.29104 0.30335 0.31617 0.31848 0.31873 Eigenvalues --- 0.31894 0.31935 0.31982 0.32013 0.32097 Eigenvalues --- 0.32131 0.32486 0.33143 0.33202 0.33233 Eigenvalues --- 0.33246 0.33262 0.33279 0.33316 0.33337 Eigenvalues --- 0.33425 0.33725 0.41609 0.49631 0.50324 Eigenvalues --- 0.50327 0.50555 0.51359 0.55059 0.55988 Eigenvalues --- 0.56366 0.56506 0.56755 0.56839 0.56976 Eigenvalues --- 0.61774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.74234115D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08103 -0.08103 Iteration 1 RMS(Cart)= 0.02889593 RMS(Int)= 0.00017635 Iteration 2 RMS(Cart)= 0.00074024 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91801 0.00017 -0.00002 0.00096 0.00093 2.91894 R2 2.90370 -0.00001 -0.00020 -0.00100 -0.00120 2.90250 R3 2.07222 0.00012 0.00017 0.00084 0.00102 2.07324 R4 2.07193 0.00020 0.00015 0.00101 0.00116 2.07309 R5 2.92272 -0.00004 -0.00005 -0.00023 -0.00028 2.92243 R6 2.08066 0.00003 0.00014 0.00043 0.00057 2.08123 R7 2.87202 -0.00002 0.00003 -0.00001 0.00002 2.87204 R8 2.90127 0.00018 -0.00026 -0.00031 -0.00057 2.90070 R9 2.07246 -0.00001 0.00020 0.00051 0.00071 2.07317 R10 2.07181 0.00028 0.00015 0.00123 0.00138 2.07319 R11 2.89624 -0.00035 0.00002 -0.00171 -0.00168 2.89455 R12 2.07650 -0.00003 0.00022 0.00057 0.00079 2.07729 R13 2.07068 0.00023 0.00013 0.00098 0.00110 2.07178 R14 2.90333 0.00021 0.00009 0.00108 0.00117 2.90450 R15 2.71888 0.00028 0.00065 0.00373 0.00438 2.72326 R16 2.07490 0.00043 -0.00005 0.00095 0.00090 2.07580 R17 2.07045 -0.00003 0.00017 0.00032 0.00048 2.07093 R18 2.07727 0.00015 0.00017 0.00096 0.00112 2.07839 R19 2.58818 -0.00123 0.00017 -0.00209 -0.00192 2.58626 R20 2.65041 0.00000 0.00026 0.00179 0.00205 2.65246 R21 2.64971 -0.00087 0.00019 -0.00029 -0.00009 2.64962 R22 2.63120 -0.00109 0.00003 -0.00135 -0.00131 2.62989 R23 2.05122 0.00018 0.00011 0.00071 0.00081 2.05204 R24 2.64270 -0.00022 0.00012 0.00074 0.00085 2.64356 R25 2.05375 0.00013 0.00021 0.00105 0.00126 2.05501 R26 2.63549 -0.00090 -0.00001 -0.00116 -0.00118 2.63431 R27 2.05193 0.00015 0.00015 0.00083 0.00098 2.05292 R28 2.64219 -0.00033 0.00019 0.00081 0.00099 2.64318 R29 2.05393 0.00013 0.00022 0.00107 0.00129 2.05522 R30 2.04770 0.00030 0.00000 0.00067 0.00066 2.04836 R31 2.65274 -0.00042 0.00020 0.00071 0.00090 2.65364 R32 2.64890 -0.00053 0.00013 0.00017 0.00030 2.64920 R33 2.63741 -0.00074 0.00007 -0.00051 -0.00044 2.63697 R34 2.05401 0.00015 0.00014 0.00079 0.00093 2.05495 R35 2.63989 -0.00051 0.00011 0.00010 0.00020 2.64009 R36 2.05400 0.00014 0.00017 0.00086 0.00102 2.05502 R37 2.63756 -0.00071 0.00007 -0.00041 -0.00034 2.63723 R38 2.05332 0.00015 0.00016 0.00086 0.00102 2.05435 R39 2.63944 -0.00057 0.00009 -0.00010 -0.00001 2.63943 R40 2.05396 0.00014 0.00018 0.00092 0.00109 2.05505 R41 2.05595 0.00014 0.00013 0.00072 0.00084 2.05679 A1 1.95204 -0.00001 -0.00005 0.00067 0.00062 1.95265 A2 1.91418 -0.00017 -0.00006 -0.00197 -0.00203 1.91216 A3 1.91739 0.00005 -0.00025 -0.00136 -0.00161 1.91577 A4 1.90121 0.00016 0.00015 0.00169 0.00184 1.90304 A5 1.91591 -0.00004 0.00003 0.00041 0.00043 1.91634 A6 1.86081 0.00000 0.00019 0.00059 0.00078 1.86159 A7 1.91827 0.00001 -0.00013 0.00039 0.00026 1.91853 A8 1.86981 0.00006 0.00011 0.00024 0.00035 1.87016 A9 1.97332 -0.00030 -0.00035 -0.00380 -0.00416 1.96916 A10 1.87326 -0.00011 0.00017 -0.00046 -0.00029 1.87297 A11 1.95207 0.00033 -0.00009 0.00268 0.00259 1.95466 A12 1.87188 0.00001 0.00034 0.00102 0.00136 1.87324 A13 1.95292 -0.00006 -0.00008 -0.00040 -0.00048 1.95244 A14 1.90795 0.00010 0.00032 0.00130 0.00162 1.90957 A15 1.91500 -0.00006 -0.00033 -0.00123 -0.00157 1.91343 A16 1.90687 -0.00012 0.00014 -0.00049 -0.00034 1.90653 A17 1.91641 0.00014 -0.00019 0.00028 0.00008 1.91650 A18 1.86244 -0.00001 0.00017 0.00060 0.00077 1.86321 A19 1.96262 0.00017 -0.00028 -0.00022 -0.00050 1.96212 A20 1.91679 -0.00001 -0.00009 -0.00006 -0.00016 1.91663 A21 1.92836 -0.00002 -0.00020 -0.00017 -0.00037 1.92799 A22 1.88149 -0.00012 0.00053 0.00010 0.00063 1.88212 A23 1.90275 -0.00006 -0.00002 -0.00002 -0.00004 1.90270 A24 1.86889 0.00003 0.00010 0.00041 0.00051 1.86940 A25 1.93881 -0.00002 0.00021 0.00073 0.00094 1.93974 A26 1.84915 -0.00034 0.00056 -0.00259 -0.00203 1.84712 A27 1.89903 0.00012 -0.00023 0.00210 0.00185 1.90089 A28 1.94622 0.00019 -0.00033 -0.00126 -0.00159 1.94463 A29 1.92384 0.00015 0.00002 0.00401 0.00402 1.92786 A30 1.90475 -0.00012 -0.00021 -0.00325 -0.00346 1.90129 A31 1.95683 0.00007 -0.00004 0.00021 0.00017 1.95700 A32 1.92240 -0.00010 -0.00005 -0.00062 -0.00067 1.92173 A33 1.91857 -0.00002 0.00000 -0.00036 -0.00036 1.91821 A34 1.92224 0.00008 -0.00015 -0.00022 -0.00037 1.92187 A35 1.87942 -0.00003 0.00013 0.00077 0.00089 1.88032 A36 1.86148 0.00000 0.00012 0.00026 0.00038 1.86186 A37 2.11086 -0.00107 0.00077 -0.00133 -0.00056 2.11030 A38 2.01346 0.00013 -0.00031 -0.00136 -0.00170 2.01176 A39 2.18247 -0.00009 0.00056 0.00169 0.00222 2.18469 A40 2.08679 -0.00004 -0.00014 -0.00015 -0.00031 2.08649 A41 2.09799 0.00004 0.00009 0.00019 0.00028 2.09828 A42 2.06744 -0.00013 -0.00027 -0.00210 -0.00238 2.06506 A43 2.11774 0.00009 0.00019 0.00191 0.00210 2.11984 A44 2.10414 -0.00006 0.00000 -0.00021 -0.00020 2.10394 A45 2.08187 0.00010 0.00012 0.00100 0.00112 2.08299 A46 2.09717 -0.00004 -0.00012 -0.00079 -0.00091 2.09626 A47 2.07829 0.00007 -0.00001 0.00024 0.00022 2.07851 A48 2.10309 -0.00005 0.00001 -0.00020 -0.00019 2.10290 A49 2.10180 -0.00002 0.00000 -0.00003 -0.00003 2.10177 A50 2.11222 0.00002 0.00006 0.00040 0.00046 2.11268 A51 2.09494 0.00000 -0.00009 -0.00025 -0.00034 2.09461 A52 2.07603 -0.00002 0.00003 -0.00016 -0.00012 2.07590 A53 2.08693 -0.00003 0.00001 -0.00048 -0.00046 2.08647 A54 2.11085 0.00002 0.00008 0.00032 0.00040 2.11124 A55 2.08541 0.00001 -0.00009 0.00016 0.00006 2.08547 A56 2.12086 -0.00007 0.00006 -0.00008 -0.00003 2.12083 A57 2.10247 0.00016 0.00001 0.00073 0.00073 2.10320 A58 2.05972 -0.00009 -0.00007 -0.00055 -0.00061 2.05910 A59 2.11211 0.00000 0.00002 0.00005 0.00007 2.11218 A60 2.09041 0.00001 -0.00003 -0.00014 -0.00017 2.09024 A61 2.08067 -0.00001 0.00001 0.00009 0.00010 2.08077 A62 2.09902 0.00004 0.00001 0.00018 0.00018 2.09921 A63 2.08871 0.00000 0.00000 -0.00007 -0.00007 2.08864 A64 2.09545 -0.00004 0.00000 -0.00011 -0.00011 2.09534 A65 2.08389 0.00002 0.00001 0.00003 0.00003 2.08392 A66 2.09929 -0.00001 -0.00001 -0.00007 -0.00007 2.09922 A67 2.10000 -0.00001 0.00000 0.00004 0.00004 2.10004 A68 2.09581 -0.00002 0.00000 -0.00012 -0.00012 2.09569 A69 2.09719 -0.00001 -0.00001 -0.00006 -0.00007 2.09712 A70 2.09018 0.00002 0.00001 0.00017 0.00018 2.09037 A71 2.11582 0.00005 0.00004 0.00040 0.00044 2.11627 A72 2.08051 -0.00001 -0.00006 -0.00043 -0.00049 2.08003 A73 2.08684 -0.00004 0.00002 0.00003 0.00004 2.08689 D1 -0.96495 0.00003 -0.00032 0.00164 0.00133 -0.96363 D2 1.06496 -0.00006 -0.00012 0.00144 0.00131 1.06627 D3 3.12338 -0.00018 0.00017 0.00066 0.00083 3.12420 D4 1.14629 0.00011 -0.00020 0.00287 0.00267 1.14896 D5 -3.10698 0.00002 0.00000 0.00266 0.00266 -3.10433 D6 -1.04856 -0.00010 0.00029 0.00188 0.00217 -1.04640 D7 -3.09705 0.00005 -0.00015 0.00163 0.00149 -3.09556 D8 -1.06714 -0.00004 0.00005 0.00143 0.00147 -1.06567 D9 0.99128 -0.00016 0.00034 0.00065 0.00098 0.99226 D10 0.96667 -0.00012 -0.00022 -0.00309 -0.00331 0.96336 D11 3.11375 -0.00004 -0.00047 -0.00367 -0.00415 3.10960 D12 -1.12322 -0.00011 -0.00036 -0.00394 -0.00430 -1.12753 D13 -1.15209 -0.00002 -0.00022 -0.00219 -0.00241 -1.15450 D14 0.99499 0.00007 -0.00048 -0.00277 -0.00325 0.99174 D15 3.04120 -0.00001 -0.00036 -0.00304 -0.00340 3.03780 D16 3.09961 -0.00009 -0.00055 -0.00409 -0.00464 3.09497 D17 -1.03650 -0.00001 -0.00080 -0.00467 -0.00548 -1.04197 D18 1.00972 -0.00008 -0.00069 -0.00494 -0.00563 1.00409 D19 0.95833 -0.00007 0.00071 0.00011 0.00082 0.95915 D20 -1.15639 0.00005 0.00037 0.00010 0.00047 -1.15592 D21 3.08999 0.00003 0.00018 -0.00067 -0.00049 3.08950 D22 -1.06941 -0.00008 0.00056 -0.00012 0.00043 -1.06898 D23 3.09905 0.00004 0.00021 -0.00014 0.00008 3.09913 D24 1.06225 0.00002 0.00002 -0.00091 -0.00089 1.06136 D25 -3.11796 -0.00021 0.00008 -0.00258 -0.00249 -3.12045 D26 1.05051 -0.00009 -0.00026 -0.00259 -0.00285 1.04766 D27 -0.98629 -0.00011 -0.00046 -0.00336 -0.00381 -0.99010 D28 1.01037 0.00012 0.00237 0.03563 0.03800 1.04837 D29 -2.14940 0.00021 0.00261 0.04201 0.04462 -2.10478 D30 -1.16624 0.00008 0.00290 0.03595 0.03885 -1.12739 D31 1.95718 0.00017 0.00313 0.04233 0.04547 2.00265 D32 3.06758 0.00003 0.00253 0.03439 0.03691 3.10449 D33 -0.09219 0.00012 0.00276 0.04077 0.04353 -0.04865 D34 -0.95602 -0.00001 -0.00046 -0.00143 -0.00189 -0.95791 D35 1.13904 -0.00006 -0.00004 -0.00149 -0.00153 1.13752 D36 -3.08636 -0.00004 -0.00009 -0.00113 -0.00122 -3.08758 D37 1.15932 0.00000 -0.00002 -0.00038 -0.00040 1.15892 D38 -3.02880 -0.00005 0.00041 -0.00044 -0.00003 -3.02884 D39 -0.97102 -0.00003 0.00036 -0.00008 0.00027 -0.97075 D40 -3.08687 0.00000 0.00016 0.00022 0.00037 -3.08650 D41 -0.99181 -0.00005 0.00058 0.00016 0.00074 -0.99107 D42 1.06597 -0.00003 0.00053 0.00052 0.00105 1.06702 D43 0.92870 -0.00010 0.00002 0.00072 0.00074 0.92944 D44 -1.18766 -0.00011 -0.00005 0.00345 0.00340 -1.18426 D45 3.04960 0.00015 0.00002 0.00758 0.00760 3.05720 D46 -1.18668 -0.00011 -0.00005 0.00087 0.00082 -1.18586 D47 2.98015 -0.00012 -0.00012 0.00360 0.00348 2.98363 D48 0.93422 0.00014 -0.00005 0.00772 0.00768 0.94190 D49 3.07349 -0.00005 -0.00044 0.00034 -0.00010 3.07339 D50 0.95713 -0.00006 -0.00051 0.00307 0.00256 0.95969 D51 -1.08879 0.00020 -0.00044 0.00719 0.00676 -1.08204 D52 -0.93259 0.00014 0.00026 0.00139 0.00165 -0.93094 D53 -3.07976 0.00016 0.00046 0.00220 0.00266 -3.07710 D54 1.18003 0.00014 0.00032 0.00158 0.00190 1.18193 D55 1.12580 -0.00017 0.00088 -0.00219 -0.00131 1.12449 D56 -1.02137 -0.00015 0.00108 -0.00138 -0.00030 -1.02167 D57 -3.04476 -0.00017 0.00095 -0.00200 -0.00106 -3.04582 D58 -3.03892 -0.00009 0.00040 -0.00441 -0.00401 -3.04292 D59 1.09710 -0.00007 0.00061 -0.00360 -0.00299 1.09410 D60 -0.92629 -0.00009 0.00047 -0.00422 -0.00375 -0.93005 D61 -2.94475 0.00054 0.00019 0.04315 0.04334 -2.90141 D62 1.22687 0.00067 -0.00023 0.04461 0.04438 1.27124 D63 -0.90266 0.00044 0.00011 0.04260 0.04271 -0.85995 D64 -2.90808 -0.00040 -0.00203 -0.03147 -0.03350 -2.94158 D65 0.26660 -0.00036 -0.00444 -0.03801 -0.04246 0.22415 D66 -3.10588 -0.00002 -0.00141 -0.00553 -0.00692 -3.11280 D67 0.02932 0.00000 -0.00144 -0.00472 -0.00614 0.02318 D68 0.00456 -0.00006 0.00089 0.00067 0.00156 0.00612 D69 3.13977 -0.00004 0.00086 0.00147 0.00233 -3.14109 D70 3.10614 0.00000 0.00154 0.00499 0.00655 3.11269 D71 -0.03365 0.00003 0.00103 0.00385 0.00489 -0.02877 D72 -0.00107 0.00004 -0.00096 -0.00179 -0.00275 -0.00381 D73 -3.14086 0.00006 -0.00148 -0.00293 -0.00441 3.13791 D74 -0.00540 0.00003 -0.00009 0.00117 0.00108 -0.00432 D75 3.13951 0.00002 -0.00030 -0.00028 -0.00059 3.13892 D76 -3.14042 0.00001 -0.00006 0.00035 0.00030 -3.14012 D77 0.00449 0.00000 -0.00027 -0.00110 -0.00137 0.00312 D78 0.00269 0.00001 -0.00064 -0.00185 -0.00249 0.00020 D79 -3.13668 -0.00002 -0.00003 -0.00085 -0.00088 -3.13756 D80 3.14093 0.00003 -0.00042 -0.00038 -0.00080 3.14013 D81 0.00156 -0.00001 0.00018 0.00062 0.00080 0.00236 D82 0.00084 -0.00004 0.00057 0.00071 0.00127 0.00211 D83 -3.14092 -0.00004 0.00065 0.00078 0.00143 -3.13948 D84 3.14021 0.00000 -0.00004 -0.00029 -0.00033 3.13988 D85 -0.00155 -0.00001 0.00005 -0.00022 -0.00017 -0.00171 D86 -0.00163 0.00001 0.00023 0.00111 0.00134 -0.00029 D87 3.13819 -0.00002 0.00074 0.00223 0.00298 3.14117 D88 3.14012 0.00002 0.00015 0.00104 0.00118 3.14130 D89 -0.00324 -0.00001 0.00066 0.00216 0.00282 -0.00042 D90 3.12518 0.00009 0.00030 0.00572 0.00602 3.13120 D91 -0.01418 0.00007 0.00025 0.00467 0.00491 -0.00927 D92 0.00134 0.00000 0.00007 -0.00052 -0.00045 0.00088 D93 -3.13802 -0.00002 0.00002 -0.00158 -0.00156 -3.13959 D94 -3.12479 -0.00009 -0.00028 -0.00572 -0.00599 -3.13079 D95 0.01913 -0.00011 -0.00026 -0.00614 -0.00640 0.01272 D96 -0.00075 0.00000 -0.00005 0.00045 0.00040 -0.00035 D97 -3.14001 -0.00002 -0.00003 0.00003 -0.00001 -3.14002 D98 -0.00081 0.00000 -0.00009 0.00004 -0.00005 -0.00086 D99 3.14039 0.00001 0.00003 0.00060 0.00062 3.14101 D100 3.13856 0.00002 -0.00004 0.00109 0.00105 3.13961 D101 -0.00343 0.00003 0.00008 0.00165 0.00173 -0.00170 D102 -0.00033 0.00000 0.00008 0.00053 0.00061 0.00028 D103 3.14085 0.00001 0.00006 0.00039 0.00046 3.14131 D104 -3.14153 -0.00001 -0.00004 -0.00003 -0.00007 3.14159 D105 -0.00035 0.00000 -0.00006 -0.00017 -0.00022 -0.00057 D106 0.00091 -0.00001 -0.00006 -0.00060 -0.00066 0.00025 D107 3.14042 0.00002 0.00001 0.00029 0.00030 3.14072 D108 -3.14027 -0.00001 -0.00004 -0.00046 -0.00050 -3.14077 D109 -0.00076 0.00001 0.00003 0.00043 0.00046 -0.00030 D110 -0.00036 0.00001 0.00005 0.00011 0.00015 -0.00021 D111 3.13889 0.00002 0.00003 0.00054 0.00056 3.13946 D112 -3.13988 -0.00002 -0.00002 -0.00079 -0.00081 -3.14069 D113 -0.00063 0.00000 -0.00004 -0.00036 -0.00040 -0.00102 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.114079 0.001800 NO RMS Displacement 0.028579 0.001200 NO Predicted change in Energy=-7.809487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092600 0.096369 0.077587 2 6 0 0.008541 0.031506 1.617542 3 6 0 1.493615 -0.012836 2.046729 4 6 0 2.291358 1.163929 1.467933 5 6 0 2.174114 1.255657 -0.056548 6 6 0 0.702332 1.277368 -0.498979 7 1 0 0.637599 1.276819 -1.592955 8 1 0 0.263771 2.226360 -0.157332 9 8 0 2.862218 0.100038 -0.574033 10 6 0 3.190712 0.012553 -1.899731 11 6 0 3.626490 -1.251517 -2.326794 12 6 0 4.019528 -1.447731 -3.647320 13 6 0 3.980767 -0.392541 -4.564936 14 6 0 3.542821 0.860429 -4.138843 15 6 0 3.147107 1.074318 -2.814435 16 1 0 2.811233 2.059016 -2.510306 17 1 0 3.504803 1.690844 -4.840119 18 1 0 4.284258 -0.547709 -5.596433 19 1 0 4.357059 -2.432357 -3.962228 20 1 0 3.651906 -2.059647 -1.601923 21 1 0 2.691548 2.161878 -0.399552 22 1 0 1.922052 2.108683 1.891511 23 1 0 3.349998 1.080313 1.740421 24 1 0 1.942796 -0.954992 1.708859 25 1 0 1.561225 -0.005020 3.141700 26 1 0 -0.418469 0.967436 2.010798 27 6 0 -0.790542 -1.115964 2.213041 28 6 0 -0.522367 -2.451642 1.872520 29 6 0 -1.254468 -3.498028 2.434942 30 6 0 -2.272808 -3.231179 3.353417 31 6 0 -2.551147 -1.909030 3.702753 32 6 0 -1.815515 -0.865658 3.136128 33 1 0 -2.040857 0.162560 3.412933 34 1 0 -3.341685 -1.687218 4.415826 35 1 0 -2.843341 -4.046347 3.791380 36 1 0 -1.028600 -4.524323 2.155129 37 1 0 0.267727 -2.679068 1.160807 38 1 0 0.288663 -0.836915 -0.355157 39 1 0 -1.144962 0.175159 -0.222093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544635 0.000000 3 C 2.530914 1.546485 0.000000 4 C 2.959054 2.552649 1.534983 0.000000 5 C 2.549497 2.998471 2.548711 1.531732 0.000000 6 C 1.535938 2.552093 2.961653 2.531129 1.536997 7 H 2.171949 3.500544 3.955158 3.480905 2.172988 8 H 2.172337 2.834202 3.374078 2.807375 2.145188 9 O 3.025817 3.598774 2.958752 2.372208 1.441088 10 C 3.833660 4.743182 4.295966 3.670921 2.444607 11 C 4.629197 5.503952 5.021074 4.692218 3.680942 12 C 5.759234 6.781956 6.392289 5.997762 4.858756 13 C 6.195511 7.360803 7.074193 6.455401 5.128948 14 C 5.619462 6.805455 6.574431 5.752757 4.323737 15 C 4.451503 5.529962 5.248510 4.367953 2.930110 16 H 4.356767 5.385629 5.176413 4.110698 2.659367 17 H 6.298213 7.528521 7.374014 6.445278 4.984242 18 H 7.194875 8.405872 8.154244 7.537017 6.196383 19 H 6.520278 7.490932 7.082441 6.832792 5.798365 20 H 4.635783 5.292635 4.707474 4.654734 3.945034 21 H 3.499353 3.975636 3.485500 2.154891 1.098465 22 H 3.376174 2.837472 2.169907 1.099257 2.141523 23 H 3.947738 3.504344 2.175995 1.096339 2.154656 24 H 2.812338 2.173215 1.097077 2.160871 2.838509 25 H 3.483418 2.176056 1.097084 2.168186 3.491952 26 H 2.145286 1.101341 2.149021 2.770645 3.328434 27 C 2.552850 1.519817 2.542032 3.905279 4.423213 28 C 3.146243 2.552039 3.168960 4.599249 4.973568 29 C 4.452724 3.836789 4.455248 5.936483 6.368691 30 C 5.153344 4.343148 5.123584 6.610873 7.178766 31 C 4.817458 3.829593 4.764248 6.155270 6.817307 32 C 3.639864 2.537359 3.586703 4.875295 5.532658 33 H 3.863240 2.727753 3.793385 4.853231 5.567598 34 H 5.705967 4.691313 5.638821 6.967803 7.686786 35 H 6.206523 5.430256 6.174317 7.675318 8.251826 36 H 5.151997 4.703216 5.169800 6.621976 6.968290 37 H 3.001041 2.760977 3.065363 4.354082 4.538538 38 H 1.097109 2.173514 2.810707 3.367168 2.832481 39 H 1.097033 2.176111 3.484966 3.955016 3.494445 6 7 8 9 10 6 C 0.000000 7 H 1.095890 0.000000 8 H 1.099838 1.761360 0.000000 9 O 2.461066 2.715133 3.383313 0.000000 10 C 3.123123 2.865461 4.062496 1.368589 0.000000 11 C 4.276314 3.983023 5.301893 2.341577 1.403624 12 C 5.323721 4.804273 6.307510 3.630434 2.423517 13 C 5.483496 4.774537 6.332588 4.173857 2.809200 14 C 4.635820 3.885260 5.335763 3.708003 2.420021 15 C 3.373350 2.798331 4.086689 2.459631 1.402117 16 H 3.017262 2.485568 3.471894 2.754877 2.169059 17 H 5.183657 4.351591 5.720101 4.598158 3.400176 18 H 6.491928 5.714443 7.310512 5.259874 3.895554 19 H 6.254054 5.762450 7.275706 4.486362 3.404680 20 H 4.588261 4.496458 5.651209 2.518810 2.143689 21 H 2.179271 2.535005 2.440682 2.076235 2.668201 22 H 2.809492 3.805696 2.638465 3.316244 4.514064 23 H 3.473309 4.301990 3.799958 2.560384 3.796865 24 H 3.375904 4.193625 4.052504 2.677689 3.938953 25 H 3.954334 4.991308 4.188801 3.938311 5.298260 26 H 2.766086 3.768028 2.598293 4.265752 5.406498 27 C 3.913026 4.717055 4.231002 4.752799 5.834281 28 C 4.585784 5.220772 5.159653 4.894089 5.838586 29 C 5.936444 6.527100 6.464794 6.240763 7.132545 30 C 6.634713 7.297884 6.967376 7.272577 8.244235 31 C 6.196193 6.954297 6.318660 7.185525 8.249197 32 C 4.913870 5.742143 4.973016 6.048062 7.154959 33 H 4.906215 5.785726 4.724127 6.319807 7.457628 34 H 7.021265 7.792667 7.016351 8.159742 9.243792 35 H 7.702007 8.333312 8.036997 8.294741 9.234348 36 H 6.610600 7.104759 7.251856 6.631101 7.404574 37 H 4.312442 4.834155 5.079442 4.179053 5.015531 38 H 2.159167 2.474222 3.069758 2.747539 3.395466 39 H 2.168877 2.504085 2.489207 4.023306 4.651772 11 12 13 14 15 11 C 0.000000 12 C 1.391678 0.000000 13 C 2.423351 1.398910 0.000000 14 C 2.784033 2.407582 1.394017 0.000000 15 C 2.424276 2.795630 2.431237 1.398712 0.000000 16 H 3.414375 3.879441 3.405796 2.150341 1.083945 17 H 3.871576 3.396817 2.154706 1.087576 2.147427 18 H 3.408599 2.163137 1.086357 2.158043 3.415201 19 H 2.145405 1.087466 2.160024 3.396560 3.883064 20 H 1.085891 2.166388 3.415676 3.869717 3.398051 21 H 4.029844 5.033965 5.053470 4.049782 2.687375 22 H 5.655983 6.908411 7.223581 6.367904 4.971579 23 H 4.696394 5.988909 6.505742 5.886533 4.559376 24 H 4.382835 5.765783 6.620436 6.328621 5.101828 25 H 5.976913 7.363115 8.086815 7.594869 6.257439 26 H 6.332467 7.585720 8.027645 7.315829 6.000636 27 C 6.335507 7.588852 8.320439 7.939182 6.751144 28 C 6.023914 7.218398 8.121511 7.976970 6.918452 29 C 7.179463 8.307386 9.276315 9.231727 8.236272 30 C 8.425294 9.580423 10.481669 10.329413 9.271203 31 C 8.657421 9.869657 10.645201 10.310042 9.156648 32 C 7.720610 8.966700 9.650239 9.198715 7.987511 33 H 8.189194 9.442907 10.010718 9.417739 8.156372 34 H 9.706091 10.920583 11.659698 11.272502 10.099861 35 H 9.332835 10.449211 11.390643 11.302563 10.283164 36 H 7.243531 8.283564 9.344765 9.460842 8.571924 37 H 5.048024 6.221759 7.197152 7.165234 6.179101 38 H 3.898760 5.013062 5.617057 5.271319 4.227477 39 H 5.406655 6.406084 6.742081 6.147019 5.094172 16 17 18 19 20 16 H 0.000000 17 H 2.458581 0.000000 18 H 4.299884 2.488108 0.000000 19 H 4.966900 4.300909 2.495561 0.000000 20 H 4.300614 4.957190 4.317631 2.491425 0.000000 21 H 2.116645 4.538931 6.073398 6.047610 4.493246 22 H 4.491002 6.927808 8.288892 7.798498 5.707140 23 H 4.395088 6.610613 7.573158 6.772978 4.595841 24 H 5.257354 7.233907 7.682161 6.338178 3.886205 25 H 6.145562 8.388258 9.168663 8.010895 5.576234 26 H 5.662411 7.927827 9.070902 8.369068 6.227594 27 C 6.735228 8.722111 9.330830 8.146450 5.931259 28 C 7.118152 8.856512 9.083714 7.606146 5.445177 29 C 8.477390 10.124305 10.192392 8.576052 6.514424 30 C 9.392385 11.168757 11.414725 9.905147 7.812177 31 C 9.116063 11.073133 11.621136 10.331946 8.163340 32 C 7.864015 9.922802 10.656733 9.536346 7.332628 33 H 7.888224 10.059964 11.030877 10.102472 7.905348 34 H 9.993196 11.998259 12.637199 11.402530 9.233759 35 H 10.438433 12.153890 12.295289 10.703698 8.673114 36 H 8.935936 10.397765 10.204245 8.414493 6.488235 37 H 6.511216 8.098512 8.144661 6.559649 4.412372 38 H 4.403912 6.070256 6.596923 5.666414 3.789577 39 H 4.943310 6.726349 7.673493 7.145627 5.468841 21 22 23 24 25 21 H 0.000000 22 H 2.417420 0.000000 23 H 2.486527 1.766183 0.000000 24 H 3.836782 3.069185 2.474606 0.000000 25 H 4.302736 2.482118 2.518182 1.760987 0.000000 26 H 4.112017 2.606667 3.779839 3.059815 2.478669 27 C 5.449298 4.226098 4.710740 2.784107 2.761777 28 C 6.064332 5.174177 5.242839 2.888559 3.455160 29 C 7.459218 6.466901 6.530289 4.149305 4.541887 30 C 8.234967 6.946089 7.266820 5.065267 5.015250 31 C 7.803015 6.279500 6.900030 5.008126 4.566359 32 C 6.479246 4.936111 5.693621 4.021192 3.484695 33 H 6.397498 4.669772 5.718469 4.474627 3.616165 34 H 8.625735 6.963330 7.719821 5.982438 5.337763 35 H 9.313482 8.012669 8.297379 6.066339 6.012869 36 H 8.066670 7.264476 7.124328 4.665670 5.301378 37 H 5.634215 5.117937 4.895844 2.465493 3.570378 38 H 3.842992 4.048707 4.176000 2.647689 3.813065 39 H 4.324044 4.196715 4.987527 3.813144 4.320997 26 27 28 29 30 26 H 0.000000 27 C 2.126005 0.000000 28 C 3.423450 1.404247 0.000000 29 C 4.562802 2.436944 1.395426 0.000000 30 C 4.782214 2.823421 2.421731 1.397077 0.000000 31 C 3.960439 2.438836 2.785701 2.411149 1.395560 32 C 2.564827 1.401896 2.405055 2.781333 2.419095 33 H 2.290405 2.153521 3.393043 3.869726 3.402177 34 H 4.623477 3.418614 3.873152 3.399913 2.157550 35 H 5.847092 3.910534 3.407642 2.159882 1.087114 36 H 5.527432 3.417153 2.152242 1.087470 2.157816 37 H 3.806618 2.161116 1.087430 2.147369 3.400983 38 H 3.058343 2.799678 2.868389 4.153002 5.103642 39 H 2.478164 2.778937 3.416886 4.534769 5.065516 31 32 33 34 35 31 C 0.000000 32 C 1.396725 0.000000 33 H 2.153108 1.088407 0.000000 34 H 1.087485 2.154479 2.473787 0.000000 35 H 2.159017 3.406253 4.301406 2.490736 0.000000 36 H 3.398977 3.868776 4.957177 4.302357 2.489791 37 H 3.873047 3.395622 4.298427 4.960521 4.297453 38 H 5.067601 4.076453 4.541379 6.055140 6.107672 39 H 4.661074 3.579189 3.743822 5.459334 6.067418 36 37 38 39 36 H 0.000000 37 H 2.464570 0.000000 38 H 4.651203 2.385814 0.000000 39 H 5.267812 3.471989 1.759910 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.626137 -0.496447 -1.124986 2 6 0 1.723098 -0.974520 -0.148247 3 6 0 1.127740 -1.149111 1.268327 4 6 0 -0.087529 -2.086815 1.266124 5 6 0 -1.169546 -1.638550 0.278956 6 6 0 -0.586762 -1.438764 -1.129165 7 1 0 -1.359045 -1.055785 -1.805834 8 1 0 -0.292288 -2.426451 -1.513098 9 8 0 -1.699470 -0.407589 0.808721 10 6 0 -2.867551 0.119420 0.328217 11 6 0 -3.146546 1.432030 0.739768 12 6 0 -4.324349 2.056180 0.339786 13 6 0 -5.240475 1.387784 -0.479305 14 6 0 -4.958130 0.086007 -0.890333 15 6 0 -3.780108 -0.555926 -0.494631 16 1 0 -3.586220 -1.568695 -0.828763 17 1 0 -5.658918 -0.446908 -1.528861 18 1 0 -6.157828 1.877263 -0.794016 19 1 0 -4.527294 3.072545 0.669022 20 1 0 -2.425839 1.936454 1.376396 21 1 0 -1.968740 -2.391922 0.260385 22 1 0 0.225712 -3.102092 0.984238 23 1 0 -0.524047 -2.150946 2.269766 24 1 0 0.827781 -0.169620 1.661009 25 1 0 1.897190 -1.539372 1.945996 26 1 0 2.051919 -1.968397 -0.490353 27 6 0 2.944434 -0.069992 -0.144844 28 6 0 2.851680 1.287264 0.203238 29 6 0 3.981949 2.105538 0.214770 30 6 0 5.233262 1.583010 -0.121390 31 6 0 5.342209 0.235830 -0.468984 32 6 0 4.207358 -0.578323 -0.479413 33 1 0 4.301429 -1.627385 -0.753732 34 1 0 6.310058 -0.183560 -0.733572 35 1 0 6.113768 2.220544 -0.112667 36 1 0 3.884844 3.153819 0.487298 37 1 0 1.886495 1.711460 0.469658 38 1 0 0.295828 0.510723 -0.841873 39 1 0 1.039725 -0.418646 -2.138087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8864135 0.1673153 0.1529809 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1341.0658457264 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.62D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006803 0.000452 -0.000458 Ang= 0.78 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) = -773.192881474 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0098 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 -0.000405040 -0.000204007 -0.000167391 2 6 0.000390556 -0.000380198 0.000242942 3 6 -0.000280874 -0.000145425 0.000474185 4 6 0.000333220 -0.000049758 -0.000085292 5 6 0.000846813 0.000547748 -0.000301358 6 6 0.000372634 0.000020728 -0.000158874 7 1 0.000047135 0.000093347 0.000055785 8 1 0.000125596 -0.000176789 -0.000080238 9 8 -0.001093861 -0.000371799 -0.000262374 10 6 -0.000245183 0.000582421 -0.000075555 11 6 0.000412373 0.000464797 -0.000588783 12 6 0.000008198 0.000068083 0.000485198 13 6 -0.000318756 0.000299241 0.000214860 14 6 0.000163135 -0.000220081 0.000114562 15 6 -0.000008845 -0.000876612 0.000197200 16 1 0.000051781 0.000031778 -0.000106910 17 1 0.000002760 -0.000211222 0.000248724 18 1 -0.000035953 0.000009539 0.000208516 19 1 -0.000121242 0.000271334 0.000111916 20 1 0.000043317 0.000024063 -0.000139020 21 1 -0.000221386 -0.000126826 -0.000120540 22 1 0.000092161 -0.000177115 -0.000192520 23 1 -0.000162407 0.000144937 -0.000013980 24 1 -0.000074689 0.000350932 0.000064784 25 1 0.000105239 -0.000124308 -0.000184763 26 1 0.000094770 -0.000202565 0.000063656 27 6 -0.000538062 -0.000361220 0.000434371 28 6 -0.000275894 0.000232801 0.000294369 29 6 0.000001743 0.000380052 0.000021805 30 6 0.000127239 0.000317254 -0.000149904 31 6 0.000200510 -0.000135752 -0.000252758 32 6 0.000084852 -0.000341300 -0.000419246 33 1 0.000053693 -0.000175573 0.000046768 34 1 0.000194769 -0.000045431 -0.000157452 35 1 0.000123942 0.000162615 -0.000085007 36 1 -0.000058084 0.000213091 0.000074220 37 1 -0.000126819 0.000027636 0.000105022 38 1 -0.000128868 0.000137574 0.000133506 39 1 0.000219527 -0.000053988 -0.000050426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093861 RMS 0.000275828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019060 RMS 0.000216838 Search for a local minimum. Step number 5 out of a maximum of 234 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 5 DE= -1.17D-04 DEPred=-7.81D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4270D+00 4.2299D-01 Trust test= 1.50D+00 RLast= 1.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00215 0.00433 0.00449 0.00555 0.00906 Eigenvalues --- 0.01791 0.01842 0.01939 0.02115 0.02765 Eigenvalues --- 0.02779 0.02798 0.02814 0.02822 0.02830 Eigenvalues --- 0.02841 0.02844 0.02851 0.02859 0.02862 Eigenvalues --- 0.02866 0.02867 0.02870 0.02872 0.02881 Eigenvalues --- 0.02962 0.03595 0.03782 0.03938 0.04332 Eigenvalues --- 0.04722 0.04805 0.04874 0.05194 0.05421 Eigenvalues --- 0.05815 0.06270 0.06484 0.07788 0.08129 Eigenvalues --- 0.08157 0.08225 0.08290 0.08427 0.09274 Eigenvalues --- 0.12147 0.13328 0.15689 0.15780 0.15959 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.16112 0.18057 Eigenvalues --- 0.20716 0.21971 0.21993 0.22000 0.22004 Eigenvalues --- 0.23303 0.23496 0.24792 0.25004 0.26603 Eigenvalues --- 0.27302 0.27359 0.27603 0.28551 0.28756 Eigenvalues --- 0.29164 0.30346 0.31838 0.31870 0.31893 Eigenvalues --- 0.31925 0.31975 0.32004 0.32049 0.32098 Eigenvalues --- 0.32298 0.32540 0.33201 0.33202 0.33233 Eigenvalues --- 0.33248 0.33264 0.33279 0.33336 0.33424 Eigenvalues --- 0.33549 0.35191 0.45289 0.49913 0.50323 Eigenvalues --- 0.50328 0.50612 0.51648 0.55177 0.55997 Eigenvalues --- 0.56365 0.56587 0.56760 0.56894 0.56981 Eigenvalues --- 0.65509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.39671711D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77971 -0.63231 -0.14740 Iteration 1 RMS(Cart)= 0.05478690 RMS(Int)= 0.00075066 Iteration 2 RMS(Cart)= 0.00204739 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00001090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91894 0.00028 0.00068 0.00174 0.00242 2.92136 R2 2.90250 0.00026 -0.00131 0.00039 -0.00092 2.90158 R3 2.07324 -0.00021 0.00111 -0.00063 0.00048 2.07371 R4 2.07309 -0.00020 0.00119 -0.00067 0.00051 2.07361 R5 2.92243 -0.00002 -0.00031 -0.00020 -0.00052 2.92192 R6 2.08123 -0.00019 0.00070 -0.00062 0.00008 2.08131 R7 2.87204 -0.00014 0.00006 -0.00062 -0.00056 2.87147 R8 2.90070 0.00033 -0.00091 0.00089 -0.00002 2.90067 R9 2.07317 -0.00035 0.00091 -0.00127 -0.00036 2.07282 R10 2.07319 -0.00018 0.00134 -0.00059 0.00075 2.07394 R11 2.89455 0.00004 -0.00127 -0.00001 -0.00127 2.89328 R12 2.07729 -0.00026 0.00102 -0.00065 0.00038 2.07767 R13 2.07178 -0.00017 0.00109 -0.00069 0.00040 2.07218 R14 2.90450 -0.00046 0.00107 -0.00228 -0.00121 2.90329 R15 2.72326 -0.00073 0.00460 0.00054 0.00515 2.72841 R16 2.07580 -0.00017 0.00061 -0.00140 -0.00079 2.07501 R17 2.07093 -0.00006 0.00068 0.00009 0.00077 2.07170 R18 2.07839 -0.00023 0.00118 -0.00070 0.00048 2.07888 R19 2.58626 -0.00069 -0.00118 -0.00177 -0.00296 2.58330 R20 2.65246 -0.00043 0.00208 0.00081 0.00290 2.65537 R21 2.64962 -0.00092 0.00028 -0.00114 -0.00086 2.64876 R22 2.62989 -0.00087 -0.00096 -0.00165 -0.00261 2.62728 R23 2.05204 -0.00011 0.00083 -0.00038 0.00045 2.05248 R24 2.64356 -0.00039 0.00088 0.00036 0.00123 2.64479 R25 2.05501 -0.00031 0.00137 -0.00088 0.00048 2.05550 R26 2.63431 -0.00068 -0.00094 -0.00122 -0.00217 2.63214 R27 2.05292 -0.00021 0.00105 -0.00065 0.00040 2.05332 R28 2.64318 -0.00056 0.00111 0.00009 0.00120 2.64438 R29 2.05522 -0.00032 0.00141 -0.00090 0.00051 2.05573 R30 2.04836 -0.00002 0.00051 -0.00039 0.00012 2.04848 R31 2.65364 -0.00075 0.00106 -0.00041 0.00065 2.65430 R32 2.64920 -0.00072 0.00048 -0.00070 -0.00022 2.64898 R33 2.63697 -0.00065 -0.00021 -0.00078 -0.00100 2.63598 R34 2.05495 -0.00017 0.00098 -0.00046 0.00052 2.05546 R35 2.64009 -0.00056 0.00035 -0.00027 0.00008 2.64017 R36 2.05502 -0.00023 0.00110 -0.00069 0.00041 2.05543 R37 2.63723 -0.00063 -0.00013 -0.00064 -0.00078 2.63645 R38 2.05435 -0.00022 0.00109 -0.00067 0.00042 2.05476 R39 2.63943 -0.00056 0.00015 -0.00039 -0.00023 2.63919 R40 2.05505 -0.00025 0.00117 -0.00076 0.00041 2.05546 R41 2.05679 -0.00016 0.00088 -0.00050 0.00039 2.05718 A1 1.95265 0.00001 0.00040 0.00125 0.00164 1.95430 A2 1.91216 -0.00010 -0.00168 -0.00211 -0.00380 1.90836 A3 1.91577 0.00010 -0.00171 0.00033 -0.00138 1.91439 A4 1.90304 0.00010 0.00170 0.00120 0.00291 1.90595 A5 1.91634 -0.00010 0.00039 -0.00013 0.00026 1.91661 A6 1.86159 -0.00003 0.00095 -0.00064 0.00030 1.86189 A7 1.91853 -0.00002 -0.00005 0.00089 0.00085 1.91938 A8 1.87016 0.00009 0.00047 0.00031 0.00079 1.87095 A9 1.96916 -0.00028 -0.00388 -0.00422 -0.00810 1.96106 A10 1.87297 -0.00010 0.00009 -0.00111 -0.00103 1.87194 A11 1.95466 0.00038 0.00187 0.00539 0.00726 1.96192 A12 1.87324 -0.00008 0.00169 -0.00143 0.00024 1.87348 A13 1.95244 -0.00006 -0.00053 -0.00082 -0.00136 1.95107 A14 1.90957 0.00004 0.00185 0.00064 0.00248 1.91205 A15 1.91343 0.00009 -0.00183 0.00152 -0.00031 1.91312 A16 1.90653 -0.00011 -0.00001 -0.00215 -0.00215 1.90438 A17 1.91650 0.00009 -0.00029 0.00112 0.00083 1.91733 A18 1.86321 -0.00004 0.00090 -0.00030 0.00060 1.86381 A19 1.96212 0.00007 -0.00090 0.00053 -0.00037 1.96175 A20 1.91663 0.00005 -0.00029 -0.00048 -0.00077 1.91587 A21 1.92799 0.00001 -0.00064 0.00111 0.00046 1.92846 A22 1.88212 -0.00012 0.00146 -0.00101 0.00045 1.88257 A23 1.90270 0.00000 -0.00008 0.00039 0.00031 1.90301 A24 1.86940 -0.00002 0.00058 -0.00065 -0.00007 1.86933 A25 1.93974 0.00012 0.00111 0.00188 0.00298 1.94272 A26 1.84712 0.00006 -0.00057 0.00148 0.00092 1.84804 A27 1.90089 0.00005 0.00102 0.00264 0.00364 1.90452 A28 1.94463 -0.00027 -0.00183 -0.00610 -0.00793 1.93670 A29 1.92786 -0.00005 0.00316 -0.00042 0.00271 1.93057 A30 1.90129 0.00011 -0.00308 0.00075 -0.00233 1.89896 A31 1.95700 0.00005 0.00006 -0.00027 -0.00021 1.95680 A32 1.92173 0.00007 -0.00062 0.00145 0.00083 1.92255 A33 1.91821 -0.00002 -0.00028 0.00032 0.00005 1.91826 A34 1.92187 -0.00004 -0.00055 -0.00120 -0.00175 1.92012 A35 1.88032 -0.00006 0.00093 -0.00043 0.00050 1.88082 A36 1.86186 -0.00001 0.00051 0.00010 0.00061 1.86247 A37 2.11030 -0.00102 0.00097 -0.00328 -0.00231 2.10799 A38 2.01176 0.00020 -0.00190 -0.00083 -0.00278 2.00898 A39 2.18469 -0.00016 0.00275 0.00125 0.00394 2.18863 A40 2.08649 -0.00005 -0.00050 -0.00046 -0.00100 2.08549 A41 2.09828 0.00008 0.00038 0.00047 0.00086 2.09914 A42 2.06506 0.00006 -0.00235 -0.00067 -0.00303 2.06203 A43 2.11984 -0.00014 0.00198 0.00019 0.00217 2.12200 A44 2.10394 -0.00005 -0.00015 -0.00013 -0.00028 2.10365 A45 2.08299 -0.00001 0.00109 0.00019 0.00128 2.08427 A46 2.09626 0.00006 -0.00093 -0.00006 -0.00100 2.09526 A47 2.07851 -0.00005 0.00015 -0.00024 -0.00009 2.07842 A48 2.10290 -0.00001 -0.00013 -0.00015 -0.00028 2.10262 A49 2.10177 0.00005 -0.00003 0.00039 0.00037 2.10214 A50 2.11268 0.00000 0.00046 0.00042 0.00088 2.11356 A51 2.09461 0.00005 -0.00042 0.00023 -0.00020 2.09441 A52 2.07590 -0.00005 -0.00004 -0.00065 -0.00069 2.07522 A53 2.08647 0.00007 -0.00033 -0.00006 -0.00038 2.08609 A54 2.11124 0.00009 0.00045 0.00127 0.00171 2.11296 A55 2.08547 -0.00015 -0.00012 -0.00121 -0.00134 2.08414 A56 2.12083 -0.00018 0.00008 -0.00094 -0.00089 2.11993 A57 2.10320 0.00011 0.00059 0.00088 0.00143 2.10463 A58 2.05910 0.00007 -0.00060 0.00014 -0.00048 2.05862 A59 2.11218 0.00000 0.00009 -0.00007 0.00003 2.11221 A60 2.09024 0.00001 -0.00019 -0.00011 -0.00030 2.08994 A61 2.08077 -0.00001 0.00010 0.00018 0.00027 2.08104 A62 2.09921 -0.00001 0.00015 0.00002 0.00017 2.09938 A63 2.08864 0.00002 -0.00006 0.00007 0.00001 2.08865 A64 2.09534 -0.00001 -0.00009 -0.00009 -0.00018 2.09516 A65 2.08392 -0.00002 0.00004 -0.00001 0.00002 2.08394 A66 2.09922 0.00001 -0.00007 -0.00009 -0.00015 2.09907 A67 2.10004 0.00001 0.00003 0.00010 0.00013 2.10018 A68 2.09569 -0.00001 -0.00010 0.00001 -0.00009 2.09560 A69 2.09712 0.00001 -0.00007 0.00008 0.00001 2.09713 A70 2.09037 0.00000 0.00017 -0.00008 0.00008 2.09045 A71 2.11627 -0.00003 0.00042 -0.00008 0.00034 2.11661 A72 2.08003 0.00006 -0.00049 0.00013 -0.00036 2.07967 A73 2.08689 -0.00003 0.00007 -0.00005 0.00002 2.08690 D1 -0.96363 0.00005 0.00045 0.00180 0.00226 -0.96136 D2 1.06627 -0.00004 0.00080 0.00112 0.00192 1.06820 D3 3.12420 -0.00023 0.00095 -0.00284 -0.00189 3.12232 D4 1.14896 0.00012 0.00172 0.00270 0.00441 1.15338 D5 -3.10433 0.00004 0.00206 0.00202 0.00408 -3.10025 D6 -1.04640 -0.00016 0.00221 -0.00194 0.00027 -1.04613 D7 -3.09556 0.00009 0.00089 0.00089 0.00178 -3.09378 D8 -1.06567 0.00000 0.00123 0.00021 0.00144 -1.06422 D9 0.99226 -0.00019 0.00138 -0.00375 -0.00237 0.98990 D10 0.96336 -0.00008 -0.00298 -0.00314 -0.00612 0.95724 D11 3.10960 -0.00004 -0.00410 -0.00382 -0.00792 3.10168 D12 -1.12753 -0.00003 -0.00400 -0.00264 -0.00665 -1.13417 D13 -1.15450 -0.00004 -0.00228 -0.00211 -0.00439 -1.15889 D14 0.99174 0.00000 -0.00340 -0.00279 -0.00619 0.98555 D15 3.03780 0.00001 -0.00331 -0.00161 -0.00492 3.03288 D16 3.09497 -0.00001 -0.00462 -0.00196 -0.00657 3.08840 D17 -1.04197 0.00003 -0.00573 -0.00264 -0.00838 -1.05035 D18 1.00409 0.00004 -0.00564 -0.00146 -0.00710 0.99698 D19 0.95915 -0.00008 0.00194 -0.00161 0.00032 0.95948 D20 -1.15592 0.00008 0.00104 0.00120 0.00224 -1.15368 D21 3.08950 0.00005 -0.00007 0.00032 0.00025 3.08975 D22 -1.06898 -0.00012 0.00135 -0.00183 -0.00048 -1.06946 D23 3.09913 0.00003 0.00045 0.00098 0.00143 3.10056 D24 1.06136 0.00001 -0.00065 0.00010 -0.00055 1.06081 D25 -3.12045 -0.00018 -0.00180 -0.00244 -0.00424 -3.12469 D26 1.04766 -0.00002 -0.00270 0.00037 -0.00232 1.04534 D27 -0.99010 -0.00005 -0.00380 -0.00051 -0.00431 -0.99441 D28 1.04837 0.00007 0.03395 0.03192 0.06585 1.11422 D29 -2.10478 0.00015 0.03953 0.04048 0.08000 -2.02478 D30 -1.12739 0.00001 0.03557 0.02976 0.06534 -1.06204 D31 2.00265 0.00009 0.04115 0.03832 0.07949 2.08215 D32 3.10449 -0.00003 0.03338 0.02897 0.06234 -3.11635 D33 -0.04865 0.00005 0.03897 0.03753 0.07649 0.02784 D34 -0.95791 0.00011 -0.00232 0.00106 -0.00125 -0.95917 D35 1.13752 0.00004 -0.00126 -0.00020 -0.00145 1.13607 D36 -3.08758 0.00005 -0.00111 -0.00061 -0.00172 -3.08930 D37 1.15892 0.00004 -0.00034 -0.00014 -0.00048 1.15844 D38 -3.02884 -0.00003 0.00072 -0.00139 -0.00067 -3.02951 D39 -0.97075 -0.00001 0.00086 -0.00181 -0.00095 -0.97170 D40 -3.08650 -0.00003 0.00057 -0.00110 -0.00052 -3.08702 D41 -0.99107 -0.00010 0.00164 -0.00236 -0.00072 -0.99179 D42 1.06702 -0.00008 0.00178 -0.00277 -0.00100 1.06603 D43 0.92944 -0.00008 0.00062 -0.00023 0.00038 0.92982 D44 -1.18426 0.00015 0.00257 0.00517 0.00774 -1.17652 D45 3.05720 -0.00003 0.00596 0.00222 0.00818 3.06538 D46 -1.18586 -0.00011 0.00055 0.00071 0.00126 -1.18459 D47 2.98363 0.00012 0.00250 0.00612 0.00862 2.99225 D48 0.94190 -0.00006 0.00589 0.00316 0.00906 0.95096 D49 3.07339 -0.00002 -0.00087 0.00182 0.00094 3.07434 D50 0.95969 0.00021 0.00108 0.00723 0.00830 0.96800 D51 -1.08204 0.00003 0.00447 0.00427 0.00874 -1.07330 D52 -0.93094 0.00010 0.00176 0.00203 0.00380 -0.92715 D53 -3.07710 0.00000 0.00291 0.00122 0.00414 -3.07296 D54 1.18193 0.00007 0.00207 0.00198 0.00406 1.18599 D55 1.12449 0.00007 0.00058 0.00118 0.00176 1.12625 D56 -1.02167 -0.00003 0.00174 0.00037 0.00210 -1.01957 D57 -3.04582 0.00004 0.00090 0.00113 0.00203 -3.04380 D58 -3.04292 -0.00001 -0.00239 -0.00227 -0.00467 -3.04759 D59 1.09410 -0.00011 -0.00123 -0.00308 -0.00432 1.08978 D60 -0.93005 -0.00004 -0.00207 -0.00232 -0.00440 -0.93445 D61 -2.90141 0.00010 0.03413 0.01943 0.05356 -2.84784 D62 1.27124 0.00007 0.03418 0.01967 0.05385 1.32510 D63 -0.85995 0.00024 0.03350 0.02366 0.05714 -0.80281 D64 -2.94158 -0.00066 -0.02981 -0.06442 -0.09422 -3.03580 D65 0.22415 -0.00049 -0.04119 -0.06253 -0.10373 0.12042 D66 -3.11280 0.00009 -0.00795 0.00037 -0.00753 -3.12033 D67 0.02318 0.00009 -0.00740 0.00022 -0.00714 0.01604 D68 0.00612 -0.00007 0.00284 -0.00138 0.00145 0.00757 D69 -3.14109 -0.00007 0.00339 -0.00153 0.00184 -3.13925 D70 3.11269 -0.00011 0.00792 -0.00124 0.00672 3.11941 D71 -0.02877 -0.00008 0.00568 -0.00228 0.00343 -0.02534 D72 -0.00381 0.00007 -0.00388 0.00073 -0.00316 -0.00697 D73 3.13791 0.00009 -0.00612 -0.00031 -0.00644 3.13147 D74 -0.00432 0.00001 0.00068 0.00048 0.00117 -0.00315 D75 3.13892 0.00003 -0.00101 0.00051 -0.00051 3.13842 D76 -3.14012 0.00001 0.00013 0.00065 0.00079 -3.13933 D77 0.00312 0.00003 -0.00156 0.00067 -0.00089 0.00224 D78 0.00020 0.00006 -0.00309 0.00105 -0.00205 -0.00185 D79 -3.13756 0.00000 -0.00075 -0.00031 -0.00106 -3.13862 D80 3.14013 0.00004 -0.00139 0.00103 -0.00036 3.13977 D81 0.00236 -0.00002 0.00096 -0.00033 0.00063 0.00299 D82 0.00211 -0.00007 0.00202 -0.00171 0.00031 0.00242 D83 -3.13948 -0.00006 0.00230 -0.00086 0.00145 -3.13803 D84 3.13988 0.00000 -0.00033 -0.00035 -0.00068 3.13920 D85 -0.00171 0.00001 -0.00005 0.00051 0.00046 -0.00125 D86 -0.00029 0.00000 0.00146 0.00083 0.00230 0.00201 D87 3.14117 -0.00002 0.00367 0.00185 0.00554 -3.13648 D88 3.14130 -0.00001 0.00119 -0.00002 0.00117 -3.14071 D89 -0.00042 -0.00003 0.00339 0.00100 0.00440 0.00398 D90 3.13120 0.00007 0.00524 0.00698 0.01220 -3.13978 D91 -0.00927 0.00006 0.00428 0.00603 0.01030 0.00103 D92 0.00088 -0.00001 -0.00022 -0.00138 -0.00160 -0.00071 D93 -3.13959 -0.00002 -0.00118 -0.00233 -0.00350 3.14010 D94 -3.13079 -0.00007 -0.00518 -0.00727 -0.01245 3.13994 D95 0.01272 -0.00009 -0.00547 -0.00831 -0.01378 -0.00106 D96 -0.00035 0.00000 0.00022 0.00099 0.00121 0.00086 D97 -3.14002 -0.00002 -0.00007 -0.00006 -0.00012 -3.14015 D98 -0.00086 0.00001 -0.00020 0.00097 0.00077 -0.00010 D99 3.14101 0.00001 0.00054 0.00072 0.00126 -3.14091 D100 3.13961 0.00003 0.00076 0.00191 0.00266 -3.14091 D101 -0.00170 0.00002 0.00150 0.00166 0.00316 0.00146 D102 0.00028 -0.00001 0.00062 -0.00012 0.00050 0.00079 D103 3.14131 0.00000 0.00047 0.00013 0.00059 -3.14129 D104 3.14159 0.00000 -0.00012 0.00013 0.00000 -3.14159 D105 -0.00057 0.00001 -0.00028 0.00038 0.00010 -0.00048 D106 0.00025 0.00000 -0.00062 -0.00027 -0.00089 -0.00064 D107 3.14072 0.00002 0.00025 0.00052 0.00076 3.14149 D108 -3.14077 -0.00001 -0.00047 -0.00052 -0.00098 3.14143 D109 -0.00030 0.00000 0.00041 0.00027 0.00067 0.00037 D110 -0.00021 0.00000 0.00020 -0.00018 0.00002 -0.00019 D111 3.13946 0.00002 0.00049 0.00087 0.00136 3.14081 D112 -3.14069 -0.00001 -0.00067 -0.00096 -0.00163 3.14087 D113 -0.00102 0.00001 -0.00038 0.00009 -0.00029 -0.00131 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.243494 0.001800 NO RMS Displacement 0.054112 0.001200 NO Predicted change in Energy=-9.669881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108220 0.103838 0.108387 2 6 0 0.025939 0.026670 1.646535 3 6 0 1.518606 -0.044616 2.043565 4 6 0 2.321140 1.124024 1.455048 5 6 0 2.172967 1.226444 -0.065377 6 6 0 0.694456 1.272877 -0.480391 7 1 0 0.611479 1.275412 -1.573541 8 1 0 0.277150 2.228262 -0.129247 9 8 0 2.824681 0.056830 -0.605621 10 6 0 3.176205 -0.001236 -1.925399 11 6 0 3.680658 -1.240697 -2.354044 12 6 0 4.094875 -1.411499 -3.670164 13 6 0 4.011719 -0.355137 -4.584471 14 6 0 3.505738 0.870702 -4.158579 15 6 0 3.085196 1.059324 -2.837314 16 1 0 2.691335 2.023407 -2.536502 17 1 0 3.431363 1.700912 -4.857600 18 1 0 4.333154 -0.490501 -5.613542 19 1 0 4.485911 -2.376003 -3.986333 20 1 0 3.739516 -2.048023 -1.629867 21 1 0 2.702002 2.121366 -0.418849 22 1 0 1.973920 2.071150 1.892304 23 1 0 3.384170 1.024029 1.704839 24 1 0 1.948000 -0.989700 1.689166 25 1 0 1.609251 -0.045659 3.137298 26 1 0 -0.376506 0.966540 2.056075 27 6 0 -0.786673 -1.111236 2.241322 28 6 0 -0.500837 -2.452670 1.938449 29 6 0 -1.254241 -3.490002 2.488056 30 6 0 -2.313054 -3.209022 3.355178 31 6 0 -2.610435 -1.881729 3.665497 32 6 0 -1.852883 -0.847099 3.112188 33 1 0 -2.092483 0.185668 3.359297 34 1 0 -3.432134 -1.648956 4.339091 35 1 0 -2.899965 -4.017871 3.783657 36 1 0 -1.013271 -4.521000 2.238979 37 1 0 0.319296 -2.690881 1.264847 38 1 0 0.244873 -0.835891 -0.334825 39 1 0 -1.166016 0.203483 -0.165873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545915 0.000000 3 C 2.532492 1.546211 0.000000 4 C 2.959065 2.551236 1.534971 0.000000 5 C 2.548382 2.996637 2.547827 1.531058 0.000000 6 C 1.535449 2.554166 2.964012 2.532623 1.536355 7 H 2.172426 3.503013 3.955857 3.481121 2.171451 8 H 2.172132 2.839634 3.380577 2.811979 2.145190 9 O 3.018927 3.592502 2.955387 2.374618 1.443811 10 C 3.864554 4.762738 4.301418 3.663983 2.444047 11 C 4.714546 5.564875 5.044210 4.685017 3.687535 12 C 5.851471 6.847764 6.415001 5.986887 4.862814 13 C 6.261587 7.406595 7.088223 6.443738 5.128802 14 C 5.644092 6.820612 6.576709 5.742844 4.319390 15 C 4.448372 5.525426 5.243651 4.360314 2.922965 16 H 4.303219 5.346877 5.160332 4.108333 2.647700 17 H 6.303993 7.530191 7.370997 6.435442 4.977356 18 H 7.267704 8.457440 8.170177 7.524616 6.196486 19 H 6.634936 7.575842 7.113363 6.822393 5.805275 20 H 4.738893 5.369341 4.737108 4.646544 3.952700 21 H 3.499392 3.976792 3.486458 2.156672 1.098046 22 H 3.374609 2.834596 2.169484 1.099455 2.141417 23 H 3.948695 3.503690 2.176481 1.096552 2.154448 24 H 2.814734 2.174660 1.096887 2.159137 2.835546 25 H 3.485162 2.175887 1.097483 2.169081 3.491869 26 H 2.147026 1.101382 2.148032 2.768272 3.326849 27 C 2.546785 1.519519 2.547762 3.908083 4.420981 28 C 3.168439 2.551437 3.144506 4.581481 4.969952 29 C 4.460031 3.835883 4.444877 5.927875 6.364797 30 C 5.135950 4.342816 5.139592 6.622805 7.176207 31 C 4.780856 3.829969 4.801523 6.183937 6.816238 32 C 3.601521 2.538027 3.626689 4.904479 5.532086 33 H 3.809516 2.728836 3.850213 4.897626 5.568274 34 H 5.658581 4.692105 5.687984 7.007659 7.686639 35 H 6.187886 5.430149 6.191805 7.689048 8.249397 36 H 5.171814 4.702366 5.146513 6.602964 6.963855 37 H 3.054606 2.759859 3.007900 4.312430 4.533324 38 H 1.097361 2.172034 2.811627 3.369836 2.836083 39 H 1.097306 2.176429 3.485737 3.954116 3.493616 6 7 8 9 10 6 C 0.000000 7 H 1.096297 0.000000 8 H 1.100094 1.762295 0.000000 9 O 2.456076 2.705563 3.381118 0.000000 10 C 3.141734 2.886425 4.074475 1.367025 0.000000 11 C 4.329669 4.044731 5.344836 2.339500 1.405160 12 C 5.379905 4.873332 6.353029 3.627784 2.424253 13 C 5.522511 4.825559 6.361601 4.172532 2.809625 14 C 4.646947 3.901659 5.338751 3.708064 2.419909 15 C 3.363975 2.786232 4.072489 2.460349 1.401663 16 H 2.962838 2.410932 3.415425 2.759258 2.169729 17 H 5.180138 4.349464 5.708281 4.598956 3.400031 18 H 6.534436 5.769828 7.343046 5.258739 3.896191 19 H 6.323059 5.845136 7.334169 4.484147 3.406214 20 H 4.649953 4.564319 5.703197 2.513247 2.143361 21 H 2.180357 2.533621 2.444423 2.076593 2.645751 22 H 2.811397 3.808087 2.643934 3.319775 4.507231 23 H 3.474437 4.301020 3.803633 2.566461 3.777968 24 H 3.376034 4.190736 4.056309 2.670175 3.943428 25 H 3.957659 4.993273 4.197086 3.936650 5.299833 26 H 2.770282 3.774338 2.606692 4.261431 5.423144 27 C 3.909663 4.712122 4.231260 4.744611 5.856455 28 C 4.599915 5.241174 5.176075 4.881490 5.870220 29 C 5.940886 6.533502 6.472556 6.228038 7.160931 30 C 6.621490 7.277040 6.958048 7.262922 8.264766 31 C 6.169460 6.913449 6.295257 7.179202 8.263146 32 C 4.887726 5.703875 4.949928 6.043078 7.168298 33 H 4.867470 5.729907 4.685861 6.317885 7.464718 34 H 6.985218 7.737050 6.982668 8.155220 9.253592 35 H 7.687262 8.309552 8.026149 8.284958 9.254541 36 H 6.624222 7.125553 7.268164 6.616505 7.437877 37 H 4.347180 4.886030 5.113046 4.162393 5.057053 38 H 2.161068 2.475159 3.071210 2.743298 3.437918 39 H 2.168843 2.507997 2.486724 4.017529 4.689640 11 12 13 14 15 11 C 0.000000 12 C 1.390295 0.000000 13 C 2.422523 1.399561 0.000000 14 C 2.782975 2.407089 1.392869 0.000000 15 C 2.424504 2.796079 2.431399 1.399348 0.000000 16 H 3.415615 3.879909 3.405152 2.150142 1.084006 17 H 3.870788 3.396669 2.153776 1.087846 2.147794 18 H 3.407766 2.163731 1.086568 2.157408 3.415669 19 H 2.145161 1.087721 2.160214 3.395807 3.883776 20 H 1.086127 2.166623 3.416085 3.868849 3.397303 21 H 4.000777 4.999228 5.020043 4.024392 2.669034 22 H 5.649138 6.896982 7.210278 6.356157 4.962662 23 H 4.657405 5.943699 6.469260 5.866682 4.552119 24 H 4.405979 5.788731 6.634766 6.331174 5.097130 25 H 5.989465 7.374645 8.092796 7.593827 6.252631 26 H 6.386050 7.644484 8.068470 7.328228 5.994768 27 C 6.410242 7.672375 8.377810 7.956859 6.745016 28 C 6.113859 7.325376 8.204345 8.016931 6.928322 29 C 7.270388 8.417654 9.358331 9.265576 8.239336 30 C 8.508473 9.677194 10.544451 10.342100 9.257799 31 C 8.730616 9.949584 10.688563 10.305320 9.131076 32 C 7.788113 9.038511 9.688867 9.194005 7.963395 33 H 8.246572 9.499877 10.032806 9.398287 8.122169 34 H 9.775303 10.993654 11.692513 11.255805 10.065344 35 H 9.417467 10.548954 11.454805 11.314164 10.268268 36 H 7.340928 8.407147 9.442690 9.508977 8.585231 37 H 5.147637 6.343985 7.300973 7.228543 6.208217 38 H 4.005713 5.126239 5.699100 5.307240 4.233405 39 H 5.510354 6.524201 6.829714 6.181599 5.093315 16 17 18 19 20 16 H 0.000000 17 H 2.457466 0.000000 18 H 4.299241 2.487362 0.000000 19 H 4.967627 4.300281 2.495247 0.000000 20 H 4.300838 4.956585 4.318326 2.493513 0.000000 21 H 2.119944 4.517882 6.038819 6.011289 4.463945 22 H 4.486790 6.915375 8.274404 7.787531 5.700053 23 H 4.412227 6.597423 7.533463 6.720378 4.547971 24 H 5.242864 7.231866 7.698551 6.369781 3.917340 25 H 6.135467 8.383853 9.175769 8.028187 5.592259 26 H 5.623200 7.927047 9.117395 8.445495 6.294077 27 C 6.689554 8.723227 9.396639 8.257328 6.029101 28 C 7.088752 8.882607 9.178787 7.744454 5.556726 29 C 8.438687 10.141950 10.288434 8.723993 6.631305 30 C 9.334566 11.160444 11.489142 10.040798 7.926677 31 C 9.045642 11.044538 11.672596 10.447628 8.269850 32 C 7.797270 9.896118 10.701990 9.638820 7.429956 33 H 7.811699 10.016298 11.057027 10.188017 7.993331 34 H 9.912462 11.954427 12.676617 11.512459 9.339180 35 H 10.378058 12.143374 12.372053 10.845259 8.790294 36 H 8.908343 10.432084 10.319460 8.578841 6.608522 37 H 6.503947 8.152126 8.262261 6.710791 4.526648 38 H 4.359832 6.086426 6.685670 5.804468 3.919047 39 H 4.879668 6.737246 7.771717 7.293417 5.592567 21 22 23 24 25 21 H 0.000000 22 H 2.423645 0.000000 23 H 2.485870 1.766468 0.000000 24 H 3.832880 3.067693 2.473445 0.000000 25 H 4.305379 2.482716 2.519228 1.761548 0.000000 26 H 4.115347 2.602208 3.777480 3.060200 2.477261 27 C 5.449502 4.227324 4.716259 2.792505 2.771042 28 C 6.061091 5.156695 5.218744 2.863429 3.418101 29 C 7.455830 6.457737 6.519568 4.140542 4.525992 30 C 8.234507 6.956894 7.287023 5.085034 5.043690 31 C 7.805680 6.307597 6.944271 5.047865 4.632051 32 C 6.482822 4.964748 5.736591 4.061040 3.553774 33 H 6.403780 4.716222 5.782197 4.527287 3.715592 34 H 8.630234 7.003669 7.781140 6.033454 5.424982 35 H 9.313073 8.025470 8.320613 6.087651 6.043946 36 H 8.061533 7.245684 7.097192 4.641282 5.264340 37 H 5.627596 5.080199 4.836073 2.393061 3.488159 38 H 3.845764 4.049765 4.180276 2.649686 3.813349 39 H 4.324792 4.193265 4.987689 3.816012 4.321472 26 27 28 29 30 26 H 0.000000 27 C 2.125960 0.000000 28 C 3.423492 1.404593 0.000000 29 C 4.562653 2.436807 1.394899 0.000000 30 C 4.782595 2.823335 2.421430 1.397117 0.000000 31 C 3.961479 2.438861 2.785512 2.410844 1.395149 32 C 2.565999 1.401778 2.404902 2.780800 2.418570 33 H 2.291883 2.153361 3.393077 3.869400 3.401850 34 H 4.624916 3.418807 3.873183 3.399853 2.157367 35 H 5.847799 3.910669 3.407414 2.160008 1.087334 36 H 5.527388 3.417286 2.151951 1.087687 2.157921 37 H 3.806168 2.161469 1.087704 2.147290 3.401062 38 H 3.057985 2.788626 2.887530 4.154553 5.078471 39 H 2.478434 2.768931 3.453373 4.548951 5.035741 31 32 33 34 35 31 C 0.000000 32 C 1.396601 0.000000 33 H 2.153175 1.088613 0.000000 34 H 1.087705 2.154599 2.473965 0.000000 35 H 2.158910 3.406031 4.301378 2.490677 0.000000 36 H 3.398770 3.868461 4.957069 4.302326 2.489736 37 H 3.873135 3.395668 4.298596 4.960828 4.297552 38 H 5.024852 4.035171 4.489248 6.002245 6.080864 39 H 4.594981 3.510156 3.644925 5.372292 6.035330 36 37 38 39 36 H 0.000000 37 H 2.464549 0.000000 38 H 4.667700 2.450607 0.000000 39 H 5.303526 3.553935 1.760526 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.659545 -0.531612 -1.108845 2 6 0 1.737274 -0.978964 -0.094829 3 6 0 1.117988 -1.095418 1.317153 4 6 0 -0.102898 -2.025705 1.328865 5 6 0 -1.164825 -1.607594 0.308261 6 6 0 -0.561720 -1.462193 -1.097267 7 1 0 -1.322713 -1.095431 -1.796010 8 1 0 -0.271616 -2.465304 -1.443411 9 8 0 -1.689861 -0.347335 0.778018 10 6 0 -2.875719 0.137730 0.301354 11 6 0 -3.209041 1.431341 0.737178 12 6 0 -4.404022 2.019206 0.337986 13 6 0 -5.287059 1.333792 -0.504168 14 6 0 -4.951534 0.053982 -0.939589 15 6 0 -3.753095 -0.552172 -0.546529 16 1 0 -3.517122 -1.547399 -0.905570 17 1 0 -5.625374 -0.490940 -1.597168 18 1 0 -6.219451 1.795233 -0.817775 19 1 0 -4.649539 3.020071 0.686024 20 1 0 -2.512365 1.946810 1.391858 21 1 0 -1.974161 -2.349671 0.306781 22 1 0 0.209443 -3.052271 1.089262 23 1 0 -0.556510 -2.051243 2.326868 24 1 0 0.815429 -0.101325 1.668434 25 1 0 1.874268 -1.464040 2.021871 26 1 0 2.065243 -1.987541 -0.391901 27 6 0 2.961668 -0.079376 -0.117975 28 6 0 2.882898 1.275499 0.243950 29 6 0 4.012439 2.093528 0.217283 30 6 0 5.249437 1.574209 -0.172688 31 6 0 5.344366 0.230545 -0.535999 32 6 0 4.210141 -0.583840 -0.507606 33 1 0 4.293325 -1.630960 -0.793432 34 1 0 6.301275 -0.186553 -0.841706 35 1 0 6.129790 2.212065 -0.193095 36 1 0 3.926509 3.139597 0.502624 37 1 0 1.928277 1.697773 0.549702 38 1 0 0.337323 0.489784 -0.869842 39 1 0 1.091795 -0.497723 -2.116859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8950511 0.1655051 0.1522611 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1339.9919577839 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.62D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008902 0.000935 -0.001061 Ang= 1.03 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) = -773.192990467 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0098 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 -0.000552659 -0.000458605 0.000177066 2 6 0.000389518 -0.000125839 0.000049005 3 6 -0.000427092 -0.000260753 0.000673149 4 6 0.000252810 0.000113203 0.000223493 5 6 0.000988667 -0.001301291 -0.001313708 6 6 0.000253588 0.000707009 -0.000118526 7 1 -0.000167480 0.000051390 0.000446738 8 1 0.000064296 -0.000296550 -0.000134322 9 8 -0.000838176 0.001292832 0.000800410 10 6 -0.000025416 -0.000632272 -0.000873443 11 6 -0.000117687 0.000977578 0.000462663 12 6 0.000245661 -0.000028247 -0.000293308 13 6 -0.000111265 -0.000263843 -0.000049550 14 6 -0.000037610 0.000425440 0.000226460 15 6 0.000137026 -0.000509068 0.000035730 16 1 0.000263240 -0.000069680 -0.000135991 17 1 -0.000019138 -0.000332088 0.000367672 18 1 -0.000062299 0.000035959 0.000350173 19 1 -0.000218058 0.000371288 0.000260601 20 1 0.000145088 0.000012736 -0.000373081 21 1 -0.000168222 -0.000025453 -0.000004654 22 1 0.000167309 -0.000186212 -0.000272741 23 1 -0.000324574 0.000143540 -0.000047087 24 1 -0.000087229 0.000346251 0.000083379 25 1 0.000155995 -0.000108439 -0.000456958 26 1 0.000006740 -0.000213598 -0.000032802 27 6 -0.000580340 -0.000776754 0.000336538 28 6 -0.000090391 0.000617804 -0.000022322 29 6 -0.000056414 -0.000072946 0.000124255 30 6 0.000046566 -0.000053256 -0.000118775 31 6 0.000036399 0.000000247 0.000000554 32 6 0.000313881 0.000092667 -0.000275915 33 1 0.000045810 -0.000299569 0.000021279 34 1 0.000300244 -0.000059887 -0.000260188 35 1 0.000203584 0.000275775 -0.000139043 36 1 -0.000109955 0.000348592 0.000080106 37 1 -0.000276476 0.000054889 0.000229303 38 1 -0.000165924 0.000313565 0.000027664 39 1 0.000419982 -0.000106415 -0.000053822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313708 RMS 0.000383640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583503 RMS 0.000224885 Search for a local minimum. Step number 6 out of a maximum of 234 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 6 DE= -1.09D-04 DEPred=-9.67D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.4270D+00 7.4775D-01 Trust test= 1.13D+00 RLast= 2.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00436 0.00450 0.00556 0.00810 Eigenvalues --- 0.01794 0.01848 0.01972 0.02243 0.02754 Eigenvalues --- 0.02783 0.02799 0.02814 0.02823 0.02830 Eigenvalues --- 0.02842 0.02845 0.02859 0.02862 0.02864 Eigenvalues --- 0.02866 0.02867 0.02870 0.02872 0.02881 Eigenvalues --- 0.02994 0.03598 0.03789 0.03949 0.04332 Eigenvalues --- 0.04724 0.04806 0.04872 0.05202 0.05421 Eigenvalues --- 0.05809 0.06317 0.06484 0.07845 0.08136 Eigenvalues --- 0.08174 0.08219 0.08282 0.08480 0.09338 Eigenvalues --- 0.12150 0.13416 0.15712 0.15848 0.15959 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16082 0.16268 0.18391 Eigenvalues --- 0.20813 0.21970 0.21998 0.22000 0.22013 Eigenvalues --- 0.23296 0.23506 0.24936 0.25050 0.26498 Eigenvalues --- 0.27311 0.27377 0.27623 0.28551 0.28818 Eigenvalues --- 0.29068 0.30348 0.31857 0.31873 0.31893 Eigenvalues --- 0.31926 0.31980 0.32006 0.32089 0.32099 Eigenvalues --- 0.32372 0.32532 0.33201 0.33204 0.33233 Eigenvalues --- 0.33248 0.33264 0.33279 0.33336 0.33425 Eigenvalues --- 0.33564 0.35149 0.46383 0.50262 0.50323 Eigenvalues --- 0.50360 0.50786 0.51738 0.55513 0.56007 Eigenvalues --- 0.56367 0.56703 0.56758 0.56973 0.57068 Eigenvalues --- 0.62715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.91164675D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06756 0.20059 -0.44810 0.17995 Iteration 1 RMS(Cart)= 0.02772696 RMS(Int)= 0.00011995 Iteration 2 RMS(Cart)= 0.00042023 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92136 0.00003 0.00047 -0.00005 0.00042 2.92177 R2 2.90158 0.00043 0.00007 0.00069 0.00076 2.90234 R3 2.07371 -0.00033 -0.00008 -0.00043 -0.00051 2.07320 R4 2.07361 -0.00040 0.00000 -0.00076 -0.00076 2.07285 R5 2.92192 -0.00015 0.00000 -0.00107 -0.00108 2.92084 R6 2.08131 -0.00020 -0.00015 -0.00010 -0.00025 2.08106 R7 2.87147 -0.00003 -0.00009 0.00000 -0.00009 2.87138 R8 2.90067 0.00032 0.00042 0.00018 0.00060 2.90128 R9 2.07282 -0.00036 -0.00027 -0.00045 -0.00072 2.07210 R10 2.07394 -0.00044 0.00009 -0.00094 -0.00085 2.07309 R11 2.89328 0.00017 -0.00059 0.00111 0.00053 2.89381 R12 2.07767 -0.00032 -0.00026 -0.00013 -0.00039 2.07728 R13 2.07218 -0.00034 0.00004 -0.00070 -0.00066 2.07153 R14 2.90329 -0.00002 0.00004 0.00017 0.00022 2.90351 R15 2.72841 -0.00158 0.00008 -0.00135 -0.00127 2.72714 R16 2.07501 -0.00010 0.00030 -0.00085 -0.00055 2.07446 R17 2.07170 -0.00043 -0.00019 -0.00057 -0.00076 2.07094 R18 2.07888 -0.00033 -0.00004 -0.00047 -0.00051 2.07836 R19 2.58330 0.00007 -0.00110 0.00108 -0.00002 2.58328 R20 2.65537 -0.00092 0.00016 -0.00077 -0.00062 2.65475 R21 2.64876 -0.00060 -0.00051 -0.00044 -0.00095 2.64781 R22 2.62728 -0.00025 -0.00060 -0.00035 -0.00095 2.62633 R23 2.05248 -0.00025 0.00001 -0.00037 -0.00035 2.05213 R24 2.64479 -0.00048 0.00005 -0.00042 -0.00037 2.64441 R25 2.05550 -0.00048 -0.00010 -0.00073 -0.00082 2.05467 R26 2.63214 -0.00019 -0.00043 -0.00040 -0.00083 2.63131 R27 2.05332 -0.00035 -0.00005 -0.00053 -0.00058 2.05273 R28 2.64438 -0.00066 -0.00006 -0.00053 -0.00060 2.64379 R29 2.05573 -0.00049 -0.00011 -0.00073 -0.00083 2.05490 R30 2.04848 -0.00020 0.00020 -0.00072 -0.00052 2.04795 R31 2.65430 -0.00086 -0.00015 -0.00094 -0.00109 2.65321 R32 2.64898 -0.00070 -0.00023 -0.00089 -0.00112 2.64786 R33 2.63598 -0.00028 -0.00034 -0.00028 -0.00062 2.63536 R34 2.05546 -0.00036 -0.00002 -0.00060 -0.00062 2.05484 R35 2.64017 -0.00050 -0.00017 -0.00050 -0.00068 2.63949 R36 2.05543 -0.00038 -0.00006 -0.00056 -0.00062 2.05481 R37 2.63645 -0.00036 -0.00031 -0.00036 -0.00067 2.63578 R38 2.05476 -0.00037 -0.00005 -0.00057 -0.00062 2.05414 R39 2.63919 -0.00040 -0.00021 -0.00042 -0.00064 2.63856 R40 2.05546 -0.00040 -0.00007 -0.00060 -0.00067 2.05479 R41 2.05718 -0.00029 -0.00003 -0.00042 -0.00045 2.05673 A1 1.95430 0.00001 0.00038 -0.00013 0.00025 1.95454 A2 1.90836 0.00008 -0.00068 0.00055 -0.00013 1.90823 A3 1.91439 0.00005 0.00003 0.00030 0.00033 1.91472 A4 1.90595 -0.00002 0.00036 0.00008 0.00044 1.90639 A5 1.91661 -0.00007 0.00007 -0.00029 -0.00022 1.91639 A6 1.86189 -0.00006 -0.00019 -0.00052 -0.00071 1.86117 A7 1.91938 0.00006 0.00042 -0.00083 -0.00040 1.91898 A8 1.87095 0.00000 -0.00009 0.00016 0.00006 1.87101 A9 1.96106 -0.00010 -0.00088 -0.00111 -0.00199 1.95907 A10 1.87194 -0.00009 -0.00053 -0.00014 -0.00067 1.87126 A11 1.96192 0.00021 0.00138 0.00261 0.00400 1.96592 A12 1.87348 -0.00009 -0.00038 -0.00076 -0.00115 1.87233 A13 1.95107 -0.00011 -0.00004 -0.00133 -0.00137 1.94971 A14 1.91205 0.00013 -0.00011 0.00121 0.00110 1.91315 A15 1.91312 0.00007 0.00030 0.00114 0.00145 1.91457 A16 1.90438 -0.00007 -0.00056 -0.00064 -0.00120 1.90318 A17 1.91733 0.00004 0.00051 -0.00033 0.00018 1.91751 A18 1.86381 -0.00006 -0.00012 0.00001 -0.00012 1.86369 A19 1.96175 0.00021 0.00047 0.00031 0.00078 1.96254 A20 1.91587 0.00000 0.00011 0.00008 0.00019 1.91606 A21 1.92846 0.00003 0.00037 -0.00005 0.00031 1.92877 A22 1.88257 -0.00010 -0.00098 0.00031 -0.00068 1.88190 A23 1.90301 -0.00014 0.00006 -0.00001 0.00005 1.90306 A24 1.86933 -0.00001 -0.00009 -0.00068 -0.00076 1.86856 A25 1.94272 -0.00027 -0.00001 -0.00078 -0.00079 1.94193 A26 1.84804 -0.00018 -0.00172 0.00269 0.00097 1.84901 A27 1.90452 0.00009 0.00126 -0.00230 -0.00105 1.90348 A28 1.93670 0.00046 -0.00023 0.00212 0.00189 1.93859 A29 1.93057 -0.00001 0.00122 -0.00141 -0.00019 1.93038 A30 1.89896 -0.00010 -0.00062 -0.00022 -0.00082 1.89814 A31 1.95680 0.00008 0.00011 0.00067 0.00079 1.95759 A32 1.92255 -0.00009 -0.00001 -0.00044 -0.00045 1.92210 A33 1.91826 -0.00006 -0.00010 -0.00093 -0.00103 1.91723 A34 1.92012 0.00008 0.00011 0.00090 0.00101 1.92113 A35 1.88082 0.00002 -0.00001 0.00031 0.00030 1.88112 A36 1.86247 -0.00003 -0.00012 -0.00056 -0.00069 1.86179 A37 2.10799 -0.00015 -0.00202 0.00272 0.00071 2.10870 A38 2.00898 0.00027 0.00005 -0.00026 -0.00016 2.00882 A39 2.18863 -0.00027 -0.00038 0.00129 0.00096 2.18960 A40 2.08549 0.00000 0.00017 -0.00104 -0.00084 2.08464 A41 2.09914 0.00006 -0.00006 0.00068 0.00062 2.09975 A42 2.06203 0.00029 -0.00024 0.00088 0.00065 2.06268 A43 2.12200 -0.00035 0.00029 -0.00157 -0.00127 2.12074 A44 2.10365 -0.00001 -0.00008 0.00011 0.00003 2.10368 A45 2.08427 -0.00014 0.00012 -0.00055 -0.00043 2.08384 A46 2.09526 0.00015 -0.00004 0.00044 0.00040 2.09566 A47 2.07842 -0.00014 0.00008 -0.00054 -0.00046 2.07797 A48 2.10262 0.00004 -0.00009 0.00010 0.00000 2.10262 A49 2.10214 0.00010 0.00001 0.00045 0.00046 2.10260 A50 2.11356 -0.00006 0.00006 0.00005 0.00011 2.11367 A51 2.09441 0.00011 0.00009 0.00025 0.00034 2.09475 A52 2.07522 -0.00005 -0.00015 -0.00030 -0.00045 2.07476 A53 2.08609 0.00015 -0.00018 0.00074 0.00055 2.08664 A54 2.11296 0.00007 0.00005 0.00110 0.00115 2.11411 A55 2.08414 -0.00022 0.00013 -0.00184 -0.00170 2.08243 A56 2.11993 0.00003 -0.00020 0.00032 0.00010 2.12004 A57 2.10463 -0.00020 0.00027 -0.00070 -0.00044 2.10419 A58 2.05862 0.00018 -0.00005 0.00038 0.00032 2.05894 A59 2.11221 0.00000 -0.00001 0.00000 -0.00001 2.11220 A60 2.08994 0.00002 0.00000 0.00007 0.00006 2.09000 A61 2.08104 -0.00003 0.00002 -0.00007 -0.00006 2.08099 A62 2.09938 -0.00006 0.00005 -0.00018 -0.00013 2.09925 A63 2.08865 0.00005 -0.00001 0.00023 0.00022 2.08886 A64 2.09516 0.00001 -0.00004 -0.00005 -0.00009 2.09507 A65 2.08394 -0.00006 -0.00001 -0.00005 -0.00006 2.08388 A66 2.09907 0.00003 -0.00002 0.00004 0.00002 2.09909 A67 2.10018 0.00002 0.00002 0.00002 0.00004 2.10021 A68 2.09560 0.00001 -0.00003 0.00014 0.00011 2.09571 A69 2.09713 0.00003 0.00000 0.00009 0.00009 2.09722 A70 2.09045 -0.00003 0.00003 -0.00023 -0.00020 2.09025 A71 2.11661 -0.00007 0.00005 -0.00029 -0.00023 2.11638 A72 2.07967 0.00011 -0.00003 0.00049 0.00046 2.08013 A73 2.08690 -0.00004 -0.00003 -0.00020 -0.00023 2.08667 D1 -0.96136 0.00006 0.00122 -0.00209 -0.00087 -0.96223 D2 1.06820 -0.00002 0.00076 -0.00260 -0.00185 1.06635 D3 3.12232 -0.00019 -0.00028 -0.00405 -0.00433 3.11799 D4 1.15338 0.00009 0.00146 -0.00170 -0.00025 1.15313 D5 -3.10025 0.00002 0.00100 -0.00221 -0.00122 -3.10147 D6 -1.04613 -0.00015 -0.00004 -0.00367 -0.00370 -1.04983 D7 -3.09378 0.00010 0.00085 -0.00184 -0.00099 -3.09478 D8 -1.06422 0.00003 0.00039 -0.00236 -0.00197 -1.06619 D9 0.98990 -0.00015 -0.00065 -0.00381 -0.00445 0.98545 D10 0.95724 0.00003 -0.00081 -0.00069 -0.00150 0.95574 D11 3.10168 0.00013 -0.00059 0.00063 0.00003 3.10172 D12 -1.13417 -0.00001 -0.00081 -0.00088 -0.00169 -1.13586 D13 -1.15889 -0.00006 -0.00045 -0.00135 -0.00180 -1.16068 D14 0.98555 0.00003 -0.00023 -0.00003 -0.00026 0.98529 D15 3.03288 -0.00010 -0.00044 -0.00154 -0.00199 3.03090 D16 3.08840 0.00006 -0.00047 -0.00059 -0.00106 3.08733 D17 -1.05035 0.00015 -0.00025 0.00072 0.00047 -1.04988 D18 0.99698 0.00002 -0.00046 -0.00079 -0.00125 0.99573 D19 0.95948 -0.00009 -0.00134 0.00374 0.00240 0.96188 D20 -1.15368 -0.00002 -0.00054 0.00460 0.00405 -1.14963 D21 3.08975 -0.00006 -0.00050 0.00323 0.00272 3.09247 D22 -1.06946 -0.00007 -0.00115 0.00407 0.00291 -1.06655 D23 3.10056 0.00000 -0.00036 0.00492 0.00457 3.10513 D24 1.06081 -0.00005 -0.00032 0.00355 0.00323 1.06404 D25 -3.12469 -0.00002 -0.00114 0.00360 0.00246 -3.12222 D26 1.04534 0.00005 -0.00034 0.00445 0.00412 1.04946 D27 -0.99441 0.00000 -0.00030 0.00308 0.00278 -0.99163 D28 1.11422 0.00004 0.00937 0.00110 0.01046 1.12468 D29 -2.02478 0.00006 0.01158 0.00340 0.01498 -2.00980 D30 -1.06204 -0.00013 0.00839 0.00103 0.00942 -1.05262 D31 2.08215 -0.00011 0.01061 0.00333 0.01394 2.09608 D32 -3.11635 -0.00008 0.00850 0.00019 0.00869 -3.10766 D33 0.02784 -0.00006 0.01071 0.00249 0.01321 0.04104 D34 -0.95917 -0.00009 0.00044 -0.00309 -0.00265 -0.96182 D35 1.13607 -0.00008 -0.00043 -0.00244 -0.00286 1.13320 D36 -3.08930 -0.00008 -0.00024 -0.00325 -0.00349 -3.09280 D37 1.15844 -0.00005 -0.00010 -0.00286 -0.00296 1.15548 D38 -3.02951 -0.00004 -0.00096 -0.00221 -0.00317 -3.03269 D39 -0.97170 -0.00003 -0.00078 -0.00302 -0.00380 -0.97550 D40 -3.08702 -0.00013 -0.00028 -0.00342 -0.00370 -3.09072 D41 -0.99179 -0.00013 -0.00114 -0.00276 -0.00391 -0.99570 D42 1.06603 -0.00012 -0.00096 -0.00358 -0.00454 1.06149 D43 0.92982 0.00009 0.00018 -0.00023 -0.00005 0.92977 D44 -1.17652 -0.00021 0.00154 -0.00403 -0.00249 -1.17901 D45 3.06538 -0.00004 0.00254 -0.00408 -0.00153 3.06385 D46 -1.18459 0.00003 0.00042 -0.00074 -0.00033 -1.18492 D47 2.99225 -0.00027 0.00177 -0.00454 -0.00277 2.98948 D48 0.95096 -0.00010 0.00278 -0.00459 -0.00180 0.94915 D49 3.07434 0.00016 0.00101 -0.00009 0.00092 3.07525 D50 0.96800 -0.00013 0.00237 -0.00390 -0.00153 0.96647 D51 -1.07330 0.00004 0.00338 -0.00394 -0.00056 -1.07386 D52 -0.92715 0.00002 0.00013 0.00236 0.00248 -0.92466 D53 -3.07296 0.00002 -0.00003 0.00180 0.00178 -3.07119 D54 1.18599 0.00001 0.00007 0.00182 0.00189 1.18788 D55 1.12625 -0.00008 -0.00219 0.00658 0.00439 1.13064 D56 -1.01957 -0.00008 -0.00234 0.00603 0.00369 -1.01588 D57 -3.04380 -0.00009 -0.00225 0.00604 0.00380 -3.04000 D58 -3.04759 0.00009 -0.00229 0.00677 0.00448 -3.04311 D59 1.08978 0.00009 -0.00244 0.00622 0.00378 1.09356 D60 -0.93445 0.00008 -0.00235 0.00624 0.00389 -0.93056 D61 -2.84784 0.00025 0.01483 0.01729 0.03212 -2.81572 D62 1.32510 0.00043 0.01606 0.01538 0.03142 1.35652 D63 -0.80281 0.00022 0.01508 0.01593 0.03101 -0.77180 D64 -3.03580 -0.00024 -0.01084 -0.02262 -0.03347 -3.06926 D65 0.12042 0.00003 -0.00853 -0.02223 -0.03075 0.08967 D66 -3.12033 0.00012 0.00076 -0.00085 -0.00012 -3.12045 D67 0.01604 0.00012 0.00106 -0.00111 -0.00008 0.01596 D68 0.00757 -0.00013 -0.00147 -0.00119 -0.00265 0.00492 D69 -3.13925 -0.00013 -0.00117 -0.00145 -0.00260 3.14133 D70 3.11941 -0.00015 -0.00122 0.00043 -0.00081 3.11860 D71 -0.02534 -0.00007 -0.00074 0.00083 0.00008 -0.02526 D72 -0.00697 0.00013 0.00118 0.00083 0.00200 -0.00496 D73 3.13147 0.00020 0.00166 0.00123 0.00290 3.13436 D74 -0.00315 0.00003 0.00057 0.00058 0.00114 -0.00201 D75 3.13842 0.00004 0.00048 0.00023 0.00071 3.13913 D76 -3.13933 0.00003 0.00026 0.00084 0.00109 -3.13824 D77 0.00224 0.00004 0.00017 0.00049 0.00066 0.00290 D78 -0.00185 0.00008 0.00061 0.00038 0.00099 -0.00086 D79 -3.13862 -0.00002 -0.00024 -0.00067 -0.00091 -3.13953 D80 3.13977 0.00007 0.00070 0.00073 0.00143 3.14120 D81 0.00299 -0.00003 -0.00015 -0.00032 -0.00047 0.00252 D82 0.00242 -0.00008 -0.00090 -0.00074 -0.00163 0.00078 D83 -3.13803 -0.00008 -0.00096 -0.00032 -0.00129 -3.13932 D84 3.13920 0.00001 -0.00005 0.00031 0.00026 3.13946 D85 -0.00125 0.00001 -0.00012 0.00073 0.00061 -0.00064 D86 0.00201 -0.00002 0.00000 0.00014 0.00013 0.00215 D87 -3.13648 -0.00010 -0.00047 -0.00026 -0.00075 -3.13722 D88 -3.14071 -0.00002 0.00007 -0.00028 -0.00021 -3.14092 D89 0.00398 -0.00010 -0.00041 -0.00068 -0.00109 0.00290 D90 -3.13978 0.00002 0.00177 0.00219 0.00396 -3.13581 D91 0.00103 0.00002 0.00146 0.00207 0.00353 0.00456 D92 -0.00071 0.00000 -0.00039 -0.00005 -0.00044 -0.00115 D93 3.14010 0.00000 -0.00070 -0.00018 -0.00087 3.13922 D94 3.13994 -0.00003 -0.00183 -0.00239 -0.00423 3.13572 D95 -0.00106 -0.00004 -0.00207 -0.00294 -0.00502 -0.00608 D96 0.00086 0.00000 0.00030 -0.00017 0.00013 0.00099 D97 -3.14015 -0.00002 0.00007 -0.00072 -0.00066 -3.14080 D98 -0.00010 0.00002 0.00023 0.00034 0.00057 0.00047 D99 -3.14091 -0.00001 0.00019 -0.00001 0.00018 -3.14074 D100 -3.14091 0.00001 0.00054 0.00047 0.00101 -3.13990 D101 0.00146 -0.00001 0.00049 0.00012 0.00061 0.00207 D102 0.00079 -0.00002 0.00002 -0.00041 -0.00039 0.00039 D103 -3.14129 -0.00001 0.00003 0.00002 0.00005 -3.14124 D104 -3.14159 0.00000 0.00007 -0.00006 0.00000 -3.14158 D105 -0.00048 0.00002 0.00007 0.00037 0.00044 -0.00003 D106 -0.00064 0.00001 -0.00011 0.00020 0.00009 -0.00055 D107 3.14149 0.00001 0.00012 0.00027 0.00039 -3.14131 D108 3.14143 0.00000 -0.00011 -0.00023 -0.00035 3.14108 D109 0.00037 -0.00001 0.00011 -0.00016 -0.00005 0.00032 D110 -0.00019 0.00000 -0.00006 0.00009 0.00003 -0.00016 D111 3.14081 0.00002 0.00018 0.00065 0.00083 -3.14154 D112 3.14087 0.00000 -0.00028 0.00002 -0.00026 3.14061 D113 -0.00131 0.00002 -0.00004 0.00058 0.00053 -0.00078 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.131940 0.001800 NO RMS Displacement 0.027523 0.001200 NO Predicted change in Energy=-2.765549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126077 0.094573 0.119647 2 6 0 0.026130 0.017228 1.656326 3 6 0 1.522585 -0.063443 2.034643 4 6 0 2.323024 1.102612 1.437379 5 6 0 2.159128 1.206889 -0.081587 6 6 0 0.676063 1.259105 -0.479749 7 1 0 0.579537 1.261094 -1.571382 8 1 0 0.266590 2.216243 -0.125026 9 8 0 2.803020 0.037986 -0.630873 10 6 0 3.174137 -0.004329 -1.945868 11 6 0 3.707476 -1.230986 -2.375307 12 6 0 4.143311 -1.385882 -3.685871 13 6 0 4.054941 -0.325311 -4.594495 14 6 0 3.522805 0.888517 -4.167507 15 6 0 3.079628 1.060455 -2.851711 16 1 0 2.666616 2.016387 -2.551567 17 1 0 3.444852 1.722401 -4.861058 18 1 0 4.394125 -0.448062 -5.619116 19 1 0 4.555731 -2.341031 -4.001765 20 1 0 3.771448 -2.042270 -1.656285 21 1 0 2.686635 2.100971 -0.438548 22 1 0 1.984204 2.050859 1.878261 23 1 0 3.387986 0.999428 1.675862 24 1 0 1.943406 -1.008957 1.672368 25 1 0 1.628216 -0.067479 3.126569 26 1 0 -0.364297 0.960142 2.070126 27 6 0 -0.791307 -1.112865 2.259216 28 6 0 -0.514658 -2.456928 1.962193 29 6 0 -1.275340 -3.486514 2.515503 30 6 0 -2.332823 -3.194516 3.380027 31 6 0 -2.621087 -1.864178 3.684264 32 6 0 -1.855989 -0.837440 3.127501 33 1 0 -2.088295 0.197665 3.370703 34 1 0 -3.441333 -1.622726 4.355997 35 1 0 -2.925435 -3.997165 3.811477 36 1 0 -1.041481 -4.519938 2.271188 37 1 0 0.303687 -2.703544 1.289974 38 1 0 0.215776 -0.847336 -0.327067 39 1 0 -1.186053 0.199856 -0.142202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546135 0.000000 3 C 2.531850 1.545642 0.000000 4 C 2.958151 2.549846 1.535289 0.000000 5 C 2.549491 2.997552 2.548992 1.531337 0.000000 6 C 1.535851 2.554895 2.964439 2.532261 1.536470 7 H 2.172152 3.503079 3.955649 3.481021 2.171990 8 H 2.171529 2.840194 3.382109 2.812509 2.145317 9 O 3.024250 3.597614 2.958847 2.375182 1.443138 10 C 3.894553 4.783954 4.309940 3.660064 2.443938 11 C 4.762145 5.600394 5.058118 4.679632 3.688057 12 C 5.907739 6.889047 6.429722 5.979442 4.863158 13 C 6.315089 7.444557 7.101188 6.435992 5.129140 14 C 5.685453 6.848570 6.585876 5.735857 4.319226 15 C 4.476431 5.543877 5.250141 4.355515 2.922729 16 H 4.316003 5.354920 5.164089 4.106668 2.648326 17 H 6.341040 7.554574 7.378011 6.427515 4.976162 18 H 7.325304 8.498702 8.183745 7.515860 6.196636 19 H 6.696083 7.621855 7.129207 6.813805 5.805104 20 H 4.786515 5.407618 4.753534 4.643163 3.954274 21 H 3.499795 3.976025 3.486600 2.155931 1.097756 22 H 3.372398 2.831777 2.169751 1.099249 2.141001 23 H 3.948317 3.502452 2.176727 1.096205 2.154473 24 H 2.812735 2.174686 1.096507 2.158252 2.834231 25 H 3.485023 2.176113 1.097031 2.169155 3.492585 26 H 2.147167 1.101249 2.146930 2.764482 3.325421 27 C 2.545230 1.519471 2.550650 3.909324 4.423312 28 C 3.171140 2.550972 3.143943 4.582379 4.974910 29 C 4.459272 3.835129 4.447136 5.930485 6.369339 30 C 5.130099 4.341786 5.145663 6.626923 7.178633 31 C 4.771612 3.828836 4.809773 6.188261 6.816418 32 C 3.592830 2.537161 3.634305 4.907593 5.531609 33 H 3.798723 2.728083 3.858975 4.900654 5.565738 34 H 5.646831 4.690520 5.697415 7.012390 7.685314 35 H 6.181289 5.428790 6.198080 7.693529 8.251722 36 H 5.173085 4.701461 5.146915 6.605165 6.969649 37 H 3.063302 2.759321 3.001729 4.311180 4.540411 38 H 1.097091 2.171932 2.810678 3.369875 2.838436 39 H 1.096905 2.176568 3.484925 3.952679 3.494000 6 7 8 9 10 6 C 0.000000 7 H 1.095895 0.000000 8 H 1.099823 1.761305 0.000000 9 O 2.457217 2.706368 3.381445 0.000000 10 C 3.160086 2.910925 4.086593 1.367015 0.000000 11 C 4.356966 4.079309 5.365338 2.339098 1.404833 12 C 5.412668 4.917116 6.378393 3.627229 2.423963 13 C 5.555027 4.871789 6.386491 4.172481 2.809639 14 C 4.673418 3.942271 5.357933 3.708002 2.419591 15 C 3.382719 2.816017 4.084586 2.460503 1.401159 16 H 2.971230 2.426340 3.418796 2.760751 2.169733 17 H 5.203529 4.386890 5.724967 4.598225 3.399002 18 H 6.568980 5.818629 7.370217 5.258367 3.895898 19 H 6.357468 5.890007 7.361697 4.482703 3.405245 20 H 4.675972 4.594313 5.723960 2.513322 2.143325 21 H 2.180100 2.535463 2.442991 2.075197 2.634760 22 H 2.810394 3.807474 2.643995 3.319318 4.501522 23 H 3.473991 4.301215 3.803544 2.566628 3.764330 24 H 3.373702 4.187503 4.055151 2.672067 3.951658 25 H 3.958781 4.993554 4.200271 3.938230 5.303158 26 H 2.770124 3.773855 2.606626 4.263527 5.438651 27 C 3.909136 4.710454 4.229269 4.753552 5.885264 28 C 4.603238 5.244722 5.177389 4.894443 5.907232 29 C 5.941414 6.533221 6.470809 6.241378 7.199117 30 C 6.617099 7.269852 6.951162 7.274151 8.298739 31 C 6.161583 6.901676 6.284839 7.187459 8.291083 32 C 4.880475 5.693429 4.940572 6.049637 7.192727 33 H 4.857397 5.715979 4.673356 6.321635 7.483309 34 H 6.974406 7.721246 6.968927 8.162033 9.278856 35 H 7.682043 8.301162 8.018199 8.296512 9.289486 36 H 6.626836 7.128350 7.268358 6.631502 7.479688 37 H 4.355820 4.897122 5.119366 4.177596 5.098620 38 H 2.161543 2.475099 3.070655 2.751349 3.476072 39 H 2.168738 2.507208 2.485213 4.022152 4.722940 11 12 13 14 15 11 C 0.000000 12 C 1.389792 0.000000 13 C 2.421936 1.399364 0.000000 14 C 2.781794 2.406220 1.392432 0.000000 15 C 2.423191 2.794962 2.430819 1.399031 0.000000 16 H 3.414658 3.878494 3.403609 2.148584 1.083731 17 H 3.869163 3.395634 2.153227 1.087406 2.146867 18 H 3.406868 2.163296 1.086260 2.157037 3.414975 19 H 2.144086 1.087285 2.159919 3.394759 3.882218 20 H 1.085940 2.165259 3.414879 3.867502 3.396257 21 H 3.986864 4.982485 5.003099 4.009284 2.657154 22 H 5.642075 6.887125 7.199354 6.345836 4.955147 23 H 4.635600 5.916789 6.443379 5.845976 4.538471 24 H 4.420962 5.804513 6.648272 6.340271 5.103014 25 H 5.995641 7.380598 8.097550 7.596509 6.254491 26 H 6.414222 7.678141 8.099335 7.350017 6.007924 27 C 6.460016 7.731045 8.430879 7.994990 6.769714 28 C 6.176022 7.398948 8.271347 8.066370 6.961648 29 C 7.337294 8.498910 9.431711 9.318031 8.273310 30 C 8.571146 9.753891 10.612675 10.388687 9.286224 31 C 8.784648 10.015225 10.745945 10.342874 9.152628 32 C 7.835044 9.094747 9.738100 9.226456 7.982060 33 H 8.285447 9.546505 10.072598 9.422650 8.134511 34 H 9.826972 11.056878 11.746860 11.289627 10.083325 35 H 9.482803 10.629967 11.526862 11.362829 10.297494 36 H 7.413482 8.496525 9.523971 9.567700 8.623713 37 H 5.214259 6.421681 7.372577 7.283524 6.247167 38 H 4.066256 5.195875 5.763908 5.357107 4.267919 39 H 5.566030 6.593502 6.896864 6.233031 5.126217 16 17 18 19 20 16 H 0.000000 17 H 2.454757 0.000000 18 H 4.297401 2.487303 0.000000 19 H 4.965776 4.299292 2.495050 0.000000 20 H 4.300568 4.954794 4.316625 2.491111 0.000000 21 H 2.114805 4.502977 6.020911 5.993448 4.452657 22 H 4.482214 6.903608 8.262141 7.776641 5.695696 23 H 4.407463 6.577024 7.504947 6.690123 4.527933 24 H 5.245699 7.238806 7.712740 6.387053 3.935658 25 H 6.136937 8.384869 9.180528 8.034459 5.600798 26 H 5.626911 7.945563 9.151505 8.483648 6.324951 27 C 6.700230 8.756831 9.455093 8.324607 6.083886 28 C 7.106693 8.927557 9.252455 7.828861 5.624591 29 C 8.455538 10.189537 10.370489 8.819767 6.705201 30 C 9.345143 11.201477 11.566305 10.132693 7.997139 31 C 9.050093 11.076178 11.737609 10.526592 8.331728 32 C 7.800647 9.923144 10.757269 9.705533 7.483600 33 H 7.809622 10.035060 11.102053 10.244088 8.038937 34 H 9.912851 11.981800 12.738804 11.589701 9.399349 35 H 10.388560 12.186339 12.454243 10.943371 8.863762 36 H 8.929306 10.486321 10.410710 8.684835 6.687912 37 H 6.528294 8.203116 8.339929 6.798073 4.598162 38 H 4.376748 6.130869 6.754539 5.879603 3.979634 39 H 4.893657 6.784617 7.845684 7.370238 5.647689 21 22 23 24 25 21 H 0.000000 22 H 2.421472 0.000000 23 H 2.485160 1.765524 0.000000 24 H 3.831450 3.067006 2.473950 0.000000 25 H 4.304938 2.484423 2.517863 1.760803 0.000000 26 H 4.111341 2.596523 3.773144 3.059584 2.478343 27 C 5.450024 4.225842 4.718959 2.798901 2.774747 28 C 6.065170 5.154755 5.221016 2.867525 3.414256 29 C 7.459467 6.457027 6.524973 4.148433 4.527012 30 C 8.235209 6.957441 7.295273 5.096951 5.052963 31 C 7.803327 6.308556 6.952905 5.061001 4.647120 32 C 6.479691 4.964872 5.742875 4.072129 3.568266 33 H 6.397884 4.716668 5.788347 4.538160 3.733946 34 H 8.625867 7.005060 7.790919 6.047644 5.443401 35 H 9.313716 8.026237 8.329831 6.100065 6.053698 36 H 8.067092 7.244621 7.101971 4.647056 5.261497 37 H 5.634678 5.076866 4.834647 2.388835 3.475097 38 H 3.848388 4.048499 4.181528 2.647370 3.811924 39 H 4.324324 4.190348 4.986633 3.814107 4.321625 26 27 28 29 30 26 H 0.000000 27 C 2.124960 0.000000 28 C 3.422080 1.404017 0.000000 29 C 4.560823 2.436017 1.394574 0.000000 30 C 4.780389 2.822368 2.420747 1.396759 0.000000 31 C 3.959208 2.437894 2.784588 2.410189 1.394796 32 C 2.564077 1.401187 2.404133 2.780160 2.418046 33 H 2.290205 2.152922 3.392212 3.868519 3.400996 34 H 4.622182 3.417468 3.871902 3.398919 2.156811 35 H 5.845222 3.909373 3.406469 2.159428 1.087006 36 H 5.525422 3.416267 2.151518 1.087357 2.157274 37 H 3.804922 2.160717 1.087375 2.146692 3.400082 38 H 3.057777 2.788115 2.892237 4.155586 5.074166 39 H 2.479459 2.765117 3.455106 4.545403 5.024235 31 32 33 34 35 31 C 0.000000 32 C 1.396264 0.000000 33 H 2.152530 1.088373 0.000000 34 H 1.087349 2.153879 2.472922 0.000000 35 H 2.158342 3.405202 4.300196 2.490102 0.000000 36 H 3.397794 3.867491 4.955859 4.301111 2.488989 37 H 3.871881 3.394561 4.297444 4.959217 4.296354 38 H 5.017225 4.028194 4.480433 5.992226 6.075869 39 H 4.578363 3.495104 3.626920 5.351812 6.022625 36 37 38 39 36 H 0.000000 37 H 2.464051 0.000000 38 H 4.671150 2.463343 0.000000 39 H 5.303000 3.563732 1.759520 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.682942 -0.539777 -1.105657 2 6 0 1.747999 -0.972560 -0.071787 3 6 0 1.113636 -1.056628 1.335169 4 6 0 -0.110753 -1.982754 1.351683 5 6 0 -1.161832 -1.580919 0.313052 6 6 0 -0.543726 -1.463809 -1.088723 7 1 0 -1.294824 -1.106619 -1.802342 8 1 0 -0.254829 -2.473980 -1.413845 9 8 0 -1.690722 -0.312844 0.754534 10 6 0 -2.889209 0.147730 0.285247 11 6 0 -3.246108 1.433919 0.723310 12 6 0 -4.454631 1.997825 0.332154 13 6 0 -5.329696 1.294878 -0.503516 14 6 0 -4.972281 0.021582 -0.939220 15 6 0 -3.759387 -0.559956 -0.554526 16 1 0 -3.508532 -1.551066 -0.914033 17 1 0 -5.639519 -0.537726 -1.590695 18 1 0 -6.273168 1.737347 -0.810179 19 1 0 -4.717003 2.993357 0.681821 20 1 0 -2.556655 1.963895 1.373731 21 1 0 -1.971747 -2.321923 0.317418 22 1 0 0.200151 -3.014409 1.134024 23 1 0 -0.574024 -1.989289 2.345162 24 1 0 0.809242 -0.055251 1.662151 25 1 0 1.859757 -1.412203 2.056520 26 1 0 2.072307 -1.989062 -0.344363 27 6 0 2.978529 -0.081831 -0.106275 28 6 0 2.908606 1.278303 0.234916 29 6 0 4.042658 2.088882 0.193409 30 6 0 5.275174 1.556424 -0.191727 31 6 0 5.361014 0.207186 -0.534717 32 6 0 4.222323 -0.599684 -0.491149 33 1 0 4.298936 -1.651417 -0.760488 34 1 0 6.314283 -0.220334 -0.836101 35 1 0 6.159083 2.188297 -0.223712 36 1 0 3.963845 3.139353 0.462938 37 1 0 1.957407 1.710905 0.535680 38 1 0 0.364285 0.487721 -0.890448 39 1 0 1.125236 -0.527712 -2.109365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9083799 0.1637324 0.1511162 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1338.7339394357 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.60D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006306 0.000449 -0.000468 Ang= 0.73 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) = -773.193034031 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0098 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 -0.000229294 -0.000214905 0.000188812 2 6 0.000161680 -0.000022022 -0.000073859 3 6 -0.000247353 -0.000048606 0.000350284 4 6 0.000074321 0.000042590 0.000226791 5 6 0.000950864 -0.001010508 -0.000970700 6 6 0.000249995 0.000316308 -0.000020551 7 1 -0.000003600 0.000019815 0.000054349 8 1 0.000085672 -0.000128109 -0.000042686 9 8 -0.000965428 0.001014527 0.000679872 10 6 0.000278971 -0.000533204 -0.000531800 11 6 -0.000271631 0.000561117 0.000655072 12 6 0.000180793 0.000025072 -0.000451871 13 6 0.000056547 -0.000338683 -0.000073028 14 6 -0.000106792 0.000381443 0.000172253 15 6 -0.000073797 -0.000144143 0.000071666 16 1 0.000029787 0.000037342 0.000023881 17 1 -0.000031334 -0.000119397 0.000147860 18 1 -0.000025697 0.000022281 0.000135252 19 1 -0.000097454 0.000121784 0.000139236 20 1 0.000098848 -0.000029265 -0.000202565 21 1 -0.000168759 0.000096908 -0.000015658 22 1 0.000044469 -0.000094836 -0.000143721 23 1 -0.000116163 0.000052703 -0.000036857 24 1 -0.000045975 0.000061172 0.000012884 25 1 0.000094867 -0.000062197 -0.000174084 26 1 -0.000025268 -0.000090907 -0.000048987 27 6 -0.000204572 -0.000450665 0.000044907 28 6 0.000030466 0.000401713 -0.000113234 29 6 -0.000062331 -0.000179635 0.000095651 30 6 0.000002430 -0.000143540 -0.000048362 31 6 -0.000046973 0.000058314 0.000103607 32 6 0.000172474 0.000188819 -0.000016959 33 1 0.000004694 -0.000130228 0.000006682 34 1 0.000104258 -0.000025543 -0.000105198 35 1 0.000071237 0.000107003 -0.000056181 36 1 -0.000042082 0.000136881 0.000018072 37 1 -0.000070644 0.000025015 0.000096220 38 1 -0.000024556 0.000129995 -0.000036834 39 1 0.000167330 -0.000034409 -0.000060214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014527 RMS 0.000276695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474147 RMS 0.000146048 Search for a local minimum. Step number 7 out of a maximum of 234 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 6 7 DE= -4.36D-05 DEPred=-2.77D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-02 DXNew= 1.4270D+00 2.4230D-01 Trust test= 1.58D+00 RLast= 8.08D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00439 0.00449 0.00552 0.00664 Eigenvalues --- 0.01791 0.01852 0.01965 0.02421 0.02756 Eigenvalues --- 0.02785 0.02800 0.02815 0.02823 0.02828 Eigenvalues --- 0.02842 0.02845 0.02859 0.02862 0.02866 Eigenvalues --- 0.02867 0.02868 0.02871 0.02877 0.02881 Eigenvalues --- 0.03046 0.03610 0.03776 0.03831 0.04356 Eigenvalues --- 0.04723 0.04803 0.04857 0.05199 0.05419 Eigenvalues --- 0.05799 0.06314 0.06534 0.07952 0.08131 Eigenvalues --- 0.08154 0.08258 0.08275 0.08508 0.09407 Eigenvalues --- 0.12156 0.13453 0.15772 0.15881 0.15988 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16035 0.16452 0.18408 Eigenvalues --- 0.20785 0.21967 0.22000 0.22003 0.22009 Eigenvalues --- 0.23304 0.23486 0.24928 0.25018 0.26808 Eigenvalues --- 0.27387 0.27608 0.28433 0.28605 0.28912 Eigenvalues --- 0.29381 0.30351 0.31840 0.31870 0.31894 Eigenvalues --- 0.31927 0.31976 0.32033 0.32099 0.32178 Eigenvalues --- 0.32408 0.32496 0.33201 0.33204 0.33233 Eigenvalues --- 0.33248 0.33264 0.33279 0.33336 0.33428 Eigenvalues --- 0.33624 0.34531 0.42443 0.49868 0.50316 Eigenvalues --- 0.50320 0.50595 0.51520 0.55148 0.55979 Eigenvalues --- 0.56372 0.56476 0.56751 0.56849 0.56982 Eigenvalues --- 0.60254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.04251028D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27751 -0.05988 -0.46664 0.13426 0.11474 Iteration 1 RMS(Cart)= 0.01920001 RMS(Int)= 0.00009273 Iteration 2 RMS(Cart)= 0.00021901 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92177 0.00003 0.00044 -0.00024 0.00020 2.92198 R2 2.90234 0.00022 0.00060 0.00024 0.00084 2.90318 R3 2.07320 -0.00010 -0.00054 0.00028 -0.00026 2.07294 R4 2.07285 -0.00015 -0.00061 0.00007 -0.00053 2.07232 R5 2.92084 -0.00009 -0.00027 -0.00066 -0.00093 2.91991 R6 2.08106 -0.00009 -0.00039 0.00021 -0.00018 2.08088 R7 2.87138 0.00003 -0.00019 0.00036 0.00017 2.87155 R8 2.90128 0.00015 0.00067 -0.00008 0.00059 2.90186 R9 2.07210 -0.00008 -0.00073 0.00050 -0.00023 2.07187 R10 2.07309 -0.00016 -0.00063 0.00002 -0.00061 2.07248 R11 2.89381 0.00012 0.00025 0.00033 0.00058 2.89439 R12 2.07728 -0.00015 -0.00054 0.00016 -0.00038 2.07690 R13 2.07153 -0.00013 -0.00055 0.00011 -0.00044 2.07109 R14 2.90351 -0.00024 -0.00061 0.00012 -0.00050 2.90301 R15 2.72714 -0.00147 -0.00125 -0.00241 -0.00365 2.72348 R16 2.07446 0.00000 -0.00048 0.00046 -0.00002 2.07444 R17 2.07094 -0.00005 -0.00040 0.00010 -0.00030 2.07064 R18 2.07836 -0.00016 -0.00055 0.00010 -0.00046 2.07791 R19 2.58328 -0.00007 -0.00041 0.00025 -0.00017 2.58312 R20 2.65475 -0.00058 -0.00043 -0.00071 -0.00114 2.65361 R21 2.64781 -0.00025 -0.00070 -0.00011 -0.00081 2.64700 R22 2.62633 0.00020 -0.00055 0.00052 -0.00003 2.62630 R23 2.05213 -0.00010 -0.00035 0.00009 -0.00027 2.05186 R24 2.64441 -0.00019 -0.00022 -0.00012 -0.00033 2.64408 R25 2.05467 -0.00018 -0.00074 0.00016 -0.00058 2.05410 R26 2.63131 0.00020 -0.00039 0.00038 0.00000 2.63131 R27 2.05273 -0.00014 -0.00054 0.00013 -0.00041 2.05232 R28 2.64379 -0.00028 -0.00041 -0.00019 -0.00061 2.64318 R29 2.05490 -0.00019 -0.00075 0.00016 -0.00059 2.05431 R30 2.04795 0.00002 -0.00028 0.00029 0.00001 2.04797 R31 2.65321 -0.00037 -0.00066 -0.00033 -0.00099 2.65222 R32 2.64786 -0.00017 -0.00062 -0.00005 -0.00067 2.64719 R33 2.63536 0.00007 -0.00038 0.00030 -0.00008 2.63528 R34 2.05484 -0.00012 -0.00049 0.00009 -0.00040 2.05444 R35 2.63949 -0.00012 -0.00037 -0.00004 -0.00041 2.63908 R36 2.05481 -0.00015 -0.00057 0.00013 -0.00044 2.05436 R37 2.63578 0.00001 -0.00038 0.00017 -0.00020 2.63558 R38 2.05414 -0.00014 -0.00056 0.00013 -0.00043 2.05371 R39 2.63856 -0.00006 -0.00035 0.00004 -0.00031 2.63825 R40 2.05479 -0.00015 -0.00062 0.00017 -0.00045 2.05434 R41 2.05673 -0.00012 -0.00043 0.00008 -0.00035 2.05638 A1 1.95454 0.00001 0.00034 -0.00041 -0.00008 1.95446 A2 1.90823 0.00006 -0.00028 0.00071 0.00043 1.90866 A3 1.91472 0.00004 0.00055 0.00022 0.00077 1.91549 A4 1.90639 -0.00006 0.00009 -0.00051 -0.00042 1.90597 A5 1.91639 -0.00003 -0.00015 -0.00008 -0.00023 1.91616 A6 1.86117 -0.00002 -0.00059 0.00010 -0.00049 1.86069 A7 1.91898 0.00001 0.00020 -0.00046 -0.00026 1.91872 A8 1.87101 -0.00003 -0.00005 -0.00021 -0.00027 1.87074 A9 1.95907 0.00008 -0.00078 0.00048 -0.00030 1.95877 A10 1.87126 0.00001 -0.00058 0.00020 -0.00038 1.87089 A11 1.96592 -0.00003 0.00216 -0.00022 0.00196 1.96788 A12 1.87233 -0.00004 -0.00109 0.00021 -0.00088 1.87145 A13 1.94971 -0.00004 -0.00044 -0.00047 -0.00090 1.94881 A14 1.91315 -0.00001 -0.00001 0.00026 0.00024 1.91340 A15 1.91457 0.00008 0.00120 0.00035 0.00155 1.91612 A16 1.90318 0.00001 -0.00092 0.00020 -0.00072 1.90246 A17 1.91751 -0.00001 0.00048 -0.00037 0.00012 1.91762 A18 1.86369 -0.00003 -0.00033 0.00006 -0.00027 1.86342 A19 1.96254 0.00006 0.00066 -0.00030 0.00036 1.96290 A20 1.91606 0.00003 0.00006 0.00028 0.00034 1.91640 A21 1.92877 0.00001 0.00056 -0.00014 0.00042 1.92919 A22 1.88190 -0.00007 -0.00100 0.00009 -0.00091 1.88098 A23 1.90306 -0.00004 0.00013 -0.00016 -0.00004 1.90302 A24 1.86856 0.00001 -0.00049 0.00026 -0.00023 1.86833 A25 1.94193 -0.00004 -0.00010 -0.00108 -0.00118 1.94075 A26 1.84901 -0.00001 0.00019 0.00050 0.00068 1.84969 A27 1.90348 0.00006 0.00037 -0.00030 0.00007 1.90355 A28 1.93859 0.00000 -0.00034 0.00103 0.00069 1.93928 A29 1.93038 -0.00009 -0.00049 -0.00053 -0.00101 1.92937 A30 1.89814 0.00007 0.00042 0.00044 0.00086 1.89899 A31 1.95759 0.00001 0.00019 0.00002 0.00021 1.95780 A32 1.92210 0.00000 0.00030 -0.00063 -0.00033 1.92177 A33 1.91723 0.00001 -0.00019 -0.00011 -0.00030 1.91693 A34 1.92113 -0.00001 0.00020 0.00025 0.00045 1.92158 A35 1.88112 -0.00001 -0.00021 0.00039 0.00018 1.88130 A36 1.86179 0.00000 -0.00032 0.00011 -0.00022 1.86157 A37 2.10870 -0.00069 -0.00126 -0.00100 -0.00226 2.10644 A38 2.00882 0.00036 0.00022 0.00106 0.00132 2.01014 A39 2.18960 -0.00056 -0.00022 -0.00138 -0.00156 2.18804 A40 2.08464 0.00020 -0.00017 0.00039 0.00024 2.08488 A41 2.09975 -0.00009 0.00017 -0.00033 -0.00017 2.09958 A42 2.06268 0.00025 0.00050 0.00107 0.00157 2.06426 A43 2.12074 -0.00016 -0.00067 -0.00074 -0.00140 2.11933 A44 2.10368 -0.00001 -0.00001 0.00014 0.00014 2.10382 A45 2.08384 -0.00010 -0.00029 -0.00052 -0.00081 2.08303 A46 2.09566 0.00011 0.00029 0.00038 0.00067 2.09633 A47 2.07797 -0.00007 -0.00019 -0.00009 -0.00027 2.07770 A48 2.10262 0.00003 -0.00003 0.00003 0.00000 2.10261 A49 2.10260 0.00004 0.00022 0.00006 0.00028 2.10287 A50 2.11367 -0.00006 0.00003 -0.00017 -0.00014 2.11353 A51 2.09475 0.00008 0.00026 0.00023 0.00049 2.09524 A52 2.07476 -0.00002 -0.00029 -0.00007 -0.00036 2.07441 A53 2.08664 0.00002 0.00016 0.00005 0.00021 2.08685 A54 2.11411 -0.00001 0.00048 0.00003 0.00051 2.11462 A55 2.08243 -0.00001 -0.00065 -0.00008 -0.00072 2.08171 A56 2.12004 0.00001 -0.00024 0.00047 0.00023 2.12027 A57 2.10419 -0.00013 -0.00001 -0.00069 -0.00070 2.10349 A58 2.05894 0.00012 0.00023 0.00024 0.00047 2.05941 A59 2.11220 -0.00001 -0.00004 -0.00004 -0.00008 2.11213 A60 2.09000 0.00000 0.00004 0.00000 0.00004 2.09004 A61 2.08099 0.00000 0.00000 0.00004 0.00004 2.08102 A62 2.09925 -0.00003 -0.00005 -0.00009 -0.00014 2.09911 A63 2.08886 0.00002 0.00008 0.00006 0.00015 2.08901 A64 2.09507 0.00001 -0.00003 0.00003 0.00000 2.09507 A65 2.08388 -0.00002 -0.00003 0.00002 -0.00001 2.08387 A66 2.09909 0.00002 0.00000 0.00006 0.00007 2.09915 A67 2.10021 0.00000 0.00003 -0.00008 -0.00005 2.10016 A68 2.09571 -0.00001 0.00004 0.00002 0.00006 2.09577 A69 2.09722 0.00002 0.00006 0.00002 0.00008 2.09730 A70 2.09025 -0.00001 -0.00010 -0.00004 -0.00014 2.09011 A71 2.11638 -0.00005 -0.00015 -0.00014 -0.00030 2.11608 A72 2.08013 0.00006 0.00025 0.00029 0.00054 2.08067 A73 2.08667 -0.00002 -0.00010 -0.00014 -0.00024 2.08643 D1 -0.96223 0.00001 0.00037 -0.00094 -0.00057 -0.96281 D2 1.06635 0.00001 -0.00024 -0.00106 -0.00131 1.06504 D3 3.11799 -0.00001 -0.00205 -0.00067 -0.00272 3.11526 D4 1.15313 -0.00001 0.00051 -0.00137 -0.00087 1.15226 D5 -3.10147 -0.00001 -0.00011 -0.00149 -0.00160 -3.10307 D6 -1.04983 -0.00004 -0.00192 -0.00110 -0.00301 -1.05285 D7 -3.09478 0.00002 -0.00005 -0.00072 -0.00077 -3.09554 D8 -1.06619 0.00002 -0.00066 -0.00083 -0.00150 -1.06769 D9 0.98545 -0.00001 -0.00247 -0.00044 -0.00292 0.98253 D10 0.95574 0.00003 -0.00061 0.00089 0.00028 0.95602 D11 3.10172 0.00002 -0.00001 0.00077 0.00076 3.10247 D12 -1.13586 0.00002 -0.00034 0.00045 0.00012 -1.13575 D13 -1.16068 -0.00002 -0.00054 0.00062 0.00008 -1.16060 D14 0.98529 -0.00003 0.00006 0.00049 0.00056 0.98585 D15 3.03090 -0.00003 -0.00026 0.00018 -0.00008 3.03081 D16 3.08733 0.00006 0.00021 0.00083 0.00104 3.08838 D17 -1.04988 0.00005 0.00081 0.00071 0.00152 -1.04836 D18 0.99573 0.00005 0.00048 0.00040 0.00088 0.99661 D19 0.96188 -0.00005 -0.00048 0.00160 0.00112 0.96299 D20 -1.14963 -0.00003 0.00097 0.00148 0.00245 -1.14717 D21 3.09247 -0.00004 0.00068 0.00106 0.00174 3.09421 D22 -1.06655 -0.00002 -0.00019 0.00198 0.00178 -1.06477 D23 3.10513 -0.00001 0.00126 0.00186 0.00312 3.10825 D24 1.06404 -0.00001 0.00097 0.00144 0.00240 1.06645 D25 -3.12222 0.00004 0.00027 0.00172 0.00199 -3.12023 D26 1.04946 0.00006 0.00172 0.00160 0.00333 1.05278 D27 -0.99163 0.00005 0.00143 0.00118 0.00261 -0.98902 D28 1.12468 -0.00001 0.00441 -0.00448 -0.00007 1.12460 D29 -2.00980 -0.00004 0.00677 -0.00642 0.00035 -2.00946 D30 -1.05262 -0.00006 0.00305 -0.00408 -0.00103 -1.05365 D31 2.09608 -0.00009 0.00541 -0.00602 -0.00061 2.09547 D32 -3.10766 -0.00003 0.00321 -0.00434 -0.00113 -3.10879 D33 0.04104 -0.00006 0.00556 -0.00627 -0.00071 0.04034 D34 -0.96182 0.00003 0.00012 -0.00206 -0.00194 -0.96376 D35 1.13320 -0.00001 -0.00068 -0.00194 -0.00262 1.13058 D36 -3.09280 0.00002 -0.00091 -0.00153 -0.00245 -3.09524 D37 1.15548 0.00000 -0.00080 -0.00190 -0.00270 1.15277 D38 -3.03269 -0.00004 -0.00160 -0.00179 -0.00339 -3.03607 D39 -0.97550 0.00000 -0.00183 -0.00138 -0.00321 -0.97871 D40 -3.09072 -0.00004 -0.00145 -0.00193 -0.00338 -3.09410 D41 -0.99570 -0.00007 -0.00225 -0.00182 -0.00407 -0.99977 D42 1.06149 -0.00004 -0.00248 -0.00141 -0.00389 1.05759 D43 0.92977 0.00002 -0.00015 0.00138 0.00123 0.93101 D44 -1.17901 0.00004 0.00021 0.00043 0.00065 -1.17836 D45 3.06385 -0.00007 -0.00056 -0.00019 -0.00075 3.06310 D46 -1.18492 -0.00001 0.00005 0.00116 0.00120 -1.18372 D47 2.98948 0.00002 0.00041 0.00021 0.00062 2.99010 D48 0.94915 -0.00009 -0.00037 -0.00041 -0.00078 0.94837 D49 3.07525 0.00005 0.00111 0.00088 0.00199 3.07724 D50 0.96647 0.00007 0.00146 -0.00006 0.00140 0.96787 D51 -1.07386 -0.00004 0.00069 -0.00069 0.00000 -1.07386 D52 -0.92466 0.00000 0.00074 -0.00087 -0.00013 -0.92480 D53 -3.07119 0.00001 0.00008 -0.00025 -0.00017 -3.07135 D54 1.18788 0.00002 0.00048 -0.00073 -0.00025 1.18763 D55 1.13064 -0.00003 0.00068 -0.00028 0.00040 1.13105 D56 -1.01588 -0.00002 0.00002 0.00034 0.00036 -1.01551 D57 -3.04000 -0.00001 0.00042 -0.00014 0.00028 -3.03972 D58 -3.04311 0.00000 0.00065 0.00060 0.00126 -3.04184 D59 1.09356 0.00001 0.00000 0.00122 0.00122 1.09478 D60 -0.93056 0.00002 0.00039 0.00074 0.00114 -0.92942 D61 -2.81572 -0.00007 0.00952 0.00677 0.01628 -2.79944 D62 1.35652 -0.00002 0.00972 0.00719 0.01690 1.37342 D63 -0.77180 0.00004 0.01025 0.00689 0.01715 -0.75465 D64 -3.06926 -0.00025 -0.01858 -0.01213 -0.03072 -3.09998 D65 0.08967 -0.00021 -0.01424 -0.01679 -0.03103 0.05864 D66 -3.12045 0.00002 0.00204 -0.00343 -0.00143 -3.12187 D67 0.01596 0.00001 0.00199 -0.00371 -0.00175 0.01421 D68 0.00492 -0.00002 -0.00207 0.00091 -0.00116 0.00377 D69 3.14133 -0.00004 -0.00212 0.00063 -0.00148 3.13985 D70 3.11860 -0.00001 -0.00258 0.00379 0.00118 3.11978 D71 -0.02526 0.00000 -0.00190 0.00335 0.00143 -0.02383 D72 -0.00496 0.00003 0.00191 -0.00106 0.00085 -0.00411 D73 3.13436 0.00004 0.00259 -0.00150 0.00110 3.13546 D74 -0.00201 0.00000 0.00043 0.00004 0.00047 -0.00154 D75 3.13913 0.00001 0.00066 -0.00042 0.00024 3.13937 D76 -3.13824 0.00001 0.00048 0.00032 0.00080 -3.13745 D77 0.00290 0.00002 0.00071 -0.00014 0.00057 0.00347 D78 -0.00086 0.00002 0.00135 -0.00083 0.00052 -0.00033 D79 -3.13953 0.00000 -0.00022 -0.00038 -0.00060 -3.14013 D80 3.14120 0.00002 0.00111 -0.00036 0.00075 -3.14124 D81 0.00252 -0.00001 -0.00045 0.00008 -0.00037 0.00215 D82 0.00078 -0.00002 -0.00151 0.00067 -0.00083 -0.00005 D83 -3.13932 -0.00001 -0.00132 0.00115 -0.00018 -3.13950 D84 3.13946 0.00001 0.00006 0.00023 0.00029 3.13975 D85 -0.00064 0.00002 0.00024 0.00070 0.00094 0.00030 D86 0.00215 0.00000 -0.00012 0.00027 0.00014 0.00229 D87 -3.13722 -0.00001 -0.00079 0.00070 -0.00010 -3.13733 D88 -3.14092 -0.00002 -0.00030 -0.00020 -0.00051 -3.14142 D89 0.00290 -0.00003 -0.00098 0.00023 -0.00075 0.00215 D90 -3.13581 -0.00002 0.00183 -0.00082 0.00102 -3.13480 D91 0.00456 0.00000 0.00165 -0.00022 0.00143 0.00599 D92 -0.00115 0.00001 -0.00046 0.00106 0.00060 -0.00055 D93 3.13922 0.00003 -0.00064 0.00166 0.00101 3.14023 D94 3.13572 0.00002 -0.00200 0.00081 -0.00119 3.13453 D95 -0.00608 0.00001 -0.00243 0.00081 -0.00162 -0.00770 D96 0.00099 -0.00001 0.00027 -0.00106 -0.00078 0.00021 D97 -3.14080 -0.00001 -0.00016 -0.00106 -0.00122 3.14117 D98 0.00047 0.00000 0.00046 -0.00033 0.00014 0.00061 D99 -3.14074 0.00000 0.00013 -0.00024 -0.00011 -3.14084 D100 -3.13990 -0.00001 0.00065 -0.00092 -0.00027 -3.14018 D101 0.00207 -0.00002 0.00031 -0.00083 -0.00052 0.00155 D102 0.00039 -0.00002 -0.00027 -0.00044 -0.00071 -0.00031 D103 -3.14124 -0.00001 -0.00006 -0.00002 -0.00008 -3.14132 D104 -3.14158 -0.00001 0.00007 -0.00053 -0.00046 3.14114 D105 -0.00003 0.00000 0.00028 -0.00011 0.00017 0.00013 D106 -0.00055 0.00001 0.00008 0.00045 0.00053 -0.00002 D107 -3.14131 0.00000 0.00019 0.00022 0.00040 -3.14091 D108 3.14108 0.00000 -0.00013 0.00003 -0.00010 3.14098 D109 0.00032 -0.00001 -0.00002 -0.00021 -0.00023 0.00009 D110 -0.00016 0.00000 -0.00009 0.00031 0.00022 0.00007 D111 -3.14154 0.00000 0.00034 0.00032 0.00066 -3.14088 D112 3.14061 0.00001 -0.00020 0.00055 0.00035 3.14096 D113 -0.00078 0.00001 0.00024 0.00055 0.00079 0.00001 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.113465 0.001800 NO RMS Displacement 0.019145 0.001200 NO Predicted change in Energy=-1.424041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132873 0.088730 0.122893 2 6 0 0.026533 0.011360 1.658950 3 6 0 1.524082 -0.075526 2.029472 4 6 0 2.325137 1.088463 1.428219 5 6 0 2.155567 1.192867 -0.090424 6 6 0 0.670930 1.250430 -0.480895 7 1 0 0.568327 1.252628 -1.571816 8 1 0 0.266670 2.208813 -0.124308 9 8 0 2.792470 0.023629 -0.642065 10 6 0 3.173844 -0.009480 -1.954294 11 6 0 3.735445 -1.223148 -2.382632 12 6 0 4.181693 -1.366091 -3.691032 13 6 0 4.076196 -0.305936 -4.598043 14 6 0 3.516872 0.895684 -4.171274 15 6 0 3.062775 1.054995 -2.857955 16 1 0 2.628738 2.001793 -2.558500 17 1 0 3.425169 1.729404 -4.862850 18 1 0 4.424039 -0.419318 -5.620606 19 1 0 4.615773 -2.311697 -4.005565 20 1 0 3.813753 -2.034960 -1.665841 21 1 0 2.683283 2.085928 -0.449598 22 1 0 1.990330 2.037848 1.869213 23 1 0 3.390602 0.983415 1.662539 24 1 0 1.939789 -1.021689 1.663378 25 1 0 1.636873 -0.081467 3.120349 26 1 0 -0.357152 0.956432 2.073880 27 6 0 -0.795312 -1.113269 2.266273 28 6 0 -0.529168 -2.458787 1.968719 29 6 0 -1.294776 -3.482851 2.525362 30 6 0 -2.346723 -3.183075 3.393620 31 6 0 -2.623948 -1.850740 3.698877 32 6 0 -1.853818 -0.829740 3.138913 33 1 0 -2.077340 0.206753 3.383598 34 1 0 -3.439474 -1.603196 4.373747 35 1 0 -2.943238 -3.981123 3.827642 36 1 0 -1.069276 -4.517776 2.280585 37 1 0 0.284907 -2.711232 1.293827 38 1 0 0.203439 -0.854204 -0.325523 39 1 0 -1.193259 0.197644 -0.134596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546243 0.000000 3 C 2.531308 1.545150 0.000000 4 C 2.957221 2.548915 1.535599 0.000000 5 C 2.549820 2.998175 2.549814 1.531643 0.000000 6 C 1.536296 2.555285 2.964451 2.531275 1.536207 7 H 2.172183 3.503161 3.955595 3.480451 2.171964 8 H 2.171519 2.840155 3.382020 2.811194 2.145047 9 O 3.024406 3.597948 2.959011 2.374520 1.441204 10 C 3.906242 4.791820 4.312362 3.656115 2.440602 11 C 4.791926 5.622670 5.066934 4.674943 3.686103 12 C 5.939529 6.912672 6.438370 5.973137 4.859818 13 C 6.337133 7.459920 7.105654 6.428560 5.123852 14 C 5.693126 6.852446 6.585113 5.728152 4.312170 15 C 4.475633 5.541694 5.247151 4.349312 2.915693 16 H 4.298392 5.340429 5.156065 4.101252 2.640010 17 H 6.341065 7.552237 7.374009 6.418600 4.967476 18 H 7.349241 8.515602 8.188506 7.507644 6.190963 19 H 6.734676 7.651435 7.140076 6.806916 5.801975 20 H 4.825504 5.439182 4.768366 4.641655 3.956057 21 H 3.499612 3.975944 3.487323 2.156248 1.097747 22 H 3.369968 2.829728 2.170120 1.099046 2.140437 23 H 3.947891 3.501694 2.177129 1.095973 2.154543 24 H 2.811059 2.174341 1.096385 2.157900 2.833132 25 H 3.485070 2.176580 1.096709 2.169274 3.493141 26 H 2.146988 1.101155 2.146148 2.762062 3.324736 27 C 2.545133 1.519559 2.551974 3.909880 4.424926 28 C 3.170799 2.550762 3.146341 4.584995 4.978197 29 C 4.458483 3.834845 4.449914 5.933330 6.372562 30 C 5.128693 4.341179 5.147902 6.628357 7.180393 31 C 4.770184 3.828024 4.810868 6.187749 6.816605 32 C 3.591882 2.536427 3.634544 4.906082 5.531250 33 H 3.798299 2.727429 3.857924 4.897215 5.564059 34 H 5.644996 4.689362 5.697920 7.010842 7.684483 35 H 6.179565 5.427954 6.200327 7.695045 8.253437 36 H 5.172271 4.701096 5.149966 6.608970 6.973718 37 H 3.063563 2.759090 3.003943 4.314891 4.545053 38 H 1.096954 2.172241 2.810060 3.369149 2.838410 39 H 1.096623 2.177017 3.484501 3.951589 3.493860 6 7 8 9 10 6 C 0.000000 7 H 1.095738 0.000000 8 H 1.099581 1.760843 0.000000 9 O 2.456003 2.705861 3.379758 0.000000 10 C 3.165890 2.920260 4.089173 1.366927 0.000000 11 C 4.373379 4.100916 5.376874 2.339493 1.404229 12 C 5.429237 4.940159 6.389747 3.627322 2.423306 13 C 5.564982 4.887976 6.391459 4.172089 2.809187 14 C 4.673771 3.946962 5.354069 3.706826 2.419088 15 C 3.377800 2.813447 4.077049 2.459055 1.400731 16 H 2.951949 2.404181 3.398163 2.759105 2.169659 17 H 5.197767 4.384035 5.714869 4.596194 3.398025 18 H 6.579553 5.835633 7.375641 5.257765 3.895227 19 H 6.377605 5.916871 7.376575 4.482334 3.403979 20 H 4.698428 4.620591 5.741754 2.515736 2.143656 21 H 2.179129 2.535114 2.441502 2.074137 2.625928 22 H 2.807820 3.805173 2.640901 3.317683 4.495716 23 H 3.473071 4.301019 3.801759 2.567128 3.756901 24 H 3.372008 4.185679 4.053553 2.671109 3.954114 25 H 3.959288 4.993798 4.201267 3.937285 5.302780 26 H 2.769524 3.772976 2.605695 4.262229 5.443079 27 C 3.909459 4.710404 4.228346 4.756379 5.897943 28 C 4.604252 5.245425 5.176931 4.900190 5.924647 29 C 5.941846 6.533206 6.469460 6.247686 7.218046 30 C 6.616197 7.268324 6.948245 7.278805 8.315561 31 C 6.159868 6.899400 6.281114 7.189897 8.304395 32 C 4.878983 5.691574 4.937397 6.050787 7.203539 33 H 4.855569 5.713977 4.669907 6.320960 7.490980 34 H 6.971811 7.718026 6.964152 8.163458 9.290856 35 H 7.680811 8.299240 8.014782 8.301486 9.307171 36 H 6.627692 7.128836 7.267412 6.639227 7.500867 37 H 4.358144 4.899431 5.120380 4.185094 5.118175 38 H 2.161521 2.474899 3.070270 2.752066 3.491383 39 H 2.168751 2.506348 2.485216 4.021671 4.735587 11 12 13 14 15 11 C 0.000000 12 C 1.389777 0.000000 13 C 2.421866 1.399188 0.000000 14 C 2.781450 2.405877 1.392431 0.000000 15 C 2.422468 2.794218 2.430445 1.398711 0.000000 16 H 3.414084 3.877749 3.403011 2.147860 1.083737 17 H 3.868503 3.395228 2.153269 1.087095 2.146103 18 H 3.406579 2.162953 1.086041 2.157022 3.414510 19 H 2.143322 1.086981 2.159919 3.394456 3.881163 20 H 1.085800 2.164293 3.414119 3.867041 3.396017 21 H 3.974122 4.966746 4.987065 3.995301 2.647078 22 H 5.635397 6.877877 7.188153 6.334221 4.945933 23 H 4.620740 5.899722 6.428634 5.835839 4.532930 24 H 4.431158 5.815020 6.654467 6.340874 5.100605 25 H 5.999187 7.383853 8.097794 7.593221 6.250190 26 H 6.431206 7.696066 8.109421 7.349402 6.002384 27 C 6.492468 7.766851 8.455898 8.004551 6.770814 28 C 6.216750 7.444392 8.304607 8.082229 6.967460 29 C 7.382261 8.550785 9.470112 9.336405 8.280121 30 C 8.613893 9.803771 10.648873 10.404117 9.290108 31 C 8.821593 10.057951 10.775770 10.353347 9.152823 32 C 7.866517 9.130346 9.762168 9.233647 7.980448 33 H 8.311587 9.575997 10.091355 9.425812 8.130023 34 H 9.862685 11.098606 11.775449 11.298342 10.081802 35 H 9.527788 10.683328 11.565968 11.379760 10.302034 36 H 7.462273 8.553713 9.567184 9.589828 8.633321 37 H 5.257086 6.468629 7.407662 7.302244 6.256062 38 H 4.104007 5.235950 5.792518 5.369427 4.270135 39 H 5.600396 6.632014 6.924096 6.242385 5.124994 16 17 18 19 20 16 H 0.000000 17 H 2.453269 0.000000 18 H 4.296670 2.487758 0.000000 19 H 4.964725 4.299183 2.495239 0.000000 20 H 4.300753 4.954019 4.315427 2.488800 0.000000 21 H 2.111284 4.489354 6.003816 5.976498 4.442852 22 H 4.473645 6.890179 8.249726 7.766885 5.692912 23 H 4.408480 6.567982 7.488647 6.669798 4.513065 24 H 5.238353 7.236471 7.719506 6.400151 3.952488 25 H 6.129690 8.379065 9.180781 8.039056 5.609150 26 H 5.609569 7.938618 9.162837 8.507074 6.350621 27 C 6.686266 8.758860 9.482934 8.369709 6.128174 28 C 7.096820 8.935774 9.289324 7.885691 5.678963 29 C 8.445172 10.199566 10.413783 8.885899 6.764587 30 C 9.330905 11.207876 11.607663 10.197234 8.054053 31 C 9.032579 11.077563 11.771824 10.582272 8.382012 32 C 7.782763 9.921952 10.784670 9.751686 7.527256 33 H 7.789600 10.029953 11.123649 10.283000 8.076329 34 H 9.893189 11.980996 12.771981 11.644821 9.448405 35 H 10.374247 12.193907 12.499305 11.012937 8.923163 36 H 8.921706 10.500284 10.459574 8.757983 6.751491 37 H 6.522773 8.214935 8.378226 6.855624 4.655076 38 H 4.361763 6.135299 6.785314 5.927536 4.028027 39 H 4.872158 6.784729 7.875975 7.417954 5.692047 21 22 23 24 25 21 H 0.000000 22 H 2.420616 0.000000 23 H 2.485349 1.765022 0.000000 24 H 3.830762 3.066869 2.474934 0.000000 25 H 4.305474 2.486316 2.516893 1.760267 0.000000 26 H 4.109495 2.592686 3.770357 3.058988 2.479610 27 C 5.450821 4.224571 4.720429 2.802257 2.776614 28 C 6.068158 5.155337 5.225619 2.873018 3.416086 29 C 7.462349 6.457598 6.530296 4.154846 4.529679 30 C 8.236121 6.956427 7.298848 5.102892 5.056055 31 C 7.802173 6.305581 6.953698 5.065400 4.649690 32 C 6.477949 4.961116 5.742051 4.074985 3.570039 33 H 6.394390 4.710861 5.784776 4.539333 3.734668 34 H 8.623367 7.000904 7.790452 6.051505 5.445729 35 H 9.314593 8.025182 8.333777 6.106246 6.056814 36 H 8.071216 7.246145 7.108839 4.653820 5.263961 37 H 5.639547 5.078710 4.840630 2.393691 3.475581 38 H 3.848298 4.046456 4.181774 2.645504 3.811285 39 H 4.323473 4.187701 4.985871 3.812541 4.322293 26 27 28 29 30 26 H 0.000000 27 C 2.124302 0.000000 28 C 3.421165 1.403492 0.000000 29 C 4.559628 2.435469 1.394530 0.000000 30 C 4.778663 2.821681 2.420422 1.396542 0.000000 31 C 3.957169 2.437238 2.784110 2.409901 1.394688 32 C 2.562170 1.400830 2.403715 2.779923 2.417854 33 H 2.288323 2.152782 3.391729 3.868095 3.400530 34 H 4.619718 3.416587 3.871186 3.398435 2.156565 35 H 5.843199 3.908458 3.406000 2.159082 1.086778 36 H 5.524201 3.415542 2.151375 1.087123 2.156882 37 H 3.804271 2.160095 1.087164 2.146502 3.399594 38 H 3.057744 2.789628 2.893950 4.157160 5.075332 39 H 2.480363 2.764240 3.452763 4.542216 5.020762 31 32 33 34 35 31 C 0.000000 32 C 1.396101 0.000000 33 H 2.152082 1.088187 0.000000 34 H 1.087111 2.153451 2.472189 0.000000 35 H 2.158022 3.404761 4.299449 2.489783 0.000000 36 H 3.397299 3.867020 4.955200 4.300458 2.488597 37 H 3.871195 3.393891 4.296742 4.958293 4.295784 38 H 5.018267 4.029296 4.481647 5.992908 6.076840 39 H 4.575835 3.493955 3.627585 5.349174 6.018625 36 37 38 39 36 H 0.000000 37 H 2.463962 0.000000 38 H 4.672619 2.465256 0.000000 39 H 5.299402 3.561871 1.758864 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.692154 -0.542319 -1.103014 2 6 0 1.751815 -0.966956 -0.060100 3 6 0 1.111426 -1.033552 1.344520 4 6 0 -0.115007 -1.957406 1.365016 5 6 0 -1.161859 -1.563766 0.318556 6 6 0 -0.537331 -1.463245 -1.081369 7 1 0 -1.283900 -1.111943 -1.802384 8 1 0 -0.249455 -2.477248 -1.394423 9 8 0 -1.689522 -0.291947 0.744135 10 6 0 -2.894610 0.154518 0.278387 11 6 0 -3.272963 1.430161 0.727211 12 6 0 -4.489444 1.978074 0.338049 13 6 0 -5.351214 1.268833 -0.505786 14 6 0 -4.972562 0.005055 -0.951152 15 6 0 -3.751443 -0.559781 -0.568761 16 1 0 -3.484601 -1.543831 -0.936085 17 1 0 -5.628681 -0.559522 -1.608826 18 1 0 -6.300967 1.698642 -0.810285 19 1 0 -4.767798 2.965851 0.696298 20 1 0 -2.594993 1.966144 1.384507 21 1 0 -1.972650 -2.303769 0.326460 22 1 0 0.194285 -2.991446 1.157646 23 1 0 -0.582021 -1.954433 2.356502 24 1 0 0.806402 -0.028279 1.658282 25 1 0 1.852489 -1.381497 2.074267 26 1 0 2.073346 -1.987556 -0.319972 27 6 0 2.986320 -0.081901 -0.101754 28 6 0 2.921445 1.282236 0.221836 29 6 0 4.059042 2.087320 0.172576 30 6 0 5.289781 1.544654 -0.203089 31 6 0 5.370466 0.190731 -0.527954 32 6 0 4.228310 -0.610471 -0.476454 33 1 0 4.301343 -1.665926 -0.731078 34 1 0 6.322271 -0.244868 -0.821434 35 1 0 6.176404 2.171974 -0.241247 36 1 0 3.984327 3.141280 0.428351 37 1 0 1.971705 1.722509 0.515231 38 1 0 0.374862 0.487976 -0.900222 39 1 0 1.137858 -0.541589 -2.104977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9166328 0.1628360 0.1506278 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1338.3860614033 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.60D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003473 0.000326 -0.000352 Ang= 0.40 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) = -773.193054983 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0098 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 0.000050105 -0.000019586 0.000112830 2 6 -0.000099969 0.000047745 -0.000155618 3 6 0.000016613 0.000044489 0.000026820 4 6 -0.000024930 0.000073757 0.000156419 5 6 0.000470315 -0.000509565 -0.000193890 6 6 -0.000047691 0.000054319 0.000013851 7 1 -0.000021888 -0.000021854 -0.000034713 8 1 0.000031540 0.000005082 0.000016812 9 8 -0.000496616 0.000423937 0.000257663 10 6 0.000298142 -0.000342678 -0.000179392 11 6 -0.000183754 0.000153207 0.000475743 12 6 0.000064186 0.000080577 -0.000365829 13 6 0.000101556 -0.000257829 -0.000026141 14 6 -0.000078329 0.000210870 0.000075693 15 6 -0.000086745 0.000218517 -0.000156990 16 1 0.000017925 -0.000041846 -0.000002047 17 1 -0.000007223 0.000014283 -0.000026175 18 1 -0.000001284 0.000014264 -0.000016177 19 1 0.000004261 -0.000026398 0.000009338 20 1 0.000030037 -0.000015605 -0.000034826 21 1 -0.000050997 0.000055355 0.000041366 22 1 -0.000020163 -0.000021653 0.000021353 23 1 0.000023096 -0.000019218 -0.000002322 24 1 -0.000033935 -0.000074130 0.000000547 25 1 0.000011995 -0.000010105 0.000029355 26 1 -0.000042874 -0.000011383 -0.000041947 27 6 0.000105096 -0.000045398 -0.000073340 28 6 0.000062857 0.000099086 -0.000123089 29 6 -0.000038265 -0.000137535 0.000044208 30 6 -0.000003662 -0.000118673 0.000006092 31 6 -0.000061046 0.000066086 0.000104958 32 6 -0.000002207 0.000118210 0.000143853 33 1 -0.000017199 -0.000001336 -0.000023418 34 1 -0.000020195 -0.000006669 0.000006879 35 1 -0.000020198 -0.000012987 -0.000002348 36 1 0.000003763 -0.000013031 -0.000021622 37 1 0.000049911 -0.000001259 -0.000019705 38 1 0.000034139 0.000014428 -0.000028048 39 1 -0.000016369 0.000014524 -0.000016144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509565 RMS 0.000135863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458029 RMS 0.000065558 Search for a local minimum. Step number 8 out of a maximum of 234 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 6 7 8 DE= -2.10D-05 DEPred=-1.42D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 1.4270D+00 1.6536D-01 Trust test= 1.47D+00 RLast= 5.51D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00441 0.00450 0.00493 0.00569 Eigenvalues --- 0.01789 0.01830 0.01951 0.02389 0.02762 Eigenvalues --- 0.02785 0.02799 0.02813 0.02822 0.02827 Eigenvalues --- 0.02843 0.02846 0.02858 0.02861 0.02866 Eigenvalues --- 0.02867 0.02868 0.02872 0.02875 0.02881 Eigenvalues --- 0.03136 0.03609 0.03795 0.03818 0.04335 Eigenvalues --- 0.04727 0.04807 0.04860 0.05196 0.05422 Eigenvalues --- 0.05800 0.06337 0.06543 0.07960 0.08096 Eigenvalues --- 0.08165 0.08248 0.08292 0.08550 0.09423 Eigenvalues --- 0.12157 0.13416 0.15496 0.15907 0.15979 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16039 0.16835 0.18517 Eigenvalues --- 0.20832 0.21962 0.21978 0.22001 0.22009 Eigenvalues --- 0.23400 0.23441 0.24722 0.25117 0.26706 Eigenvalues --- 0.27391 0.27631 0.28492 0.28631 0.28953 Eigenvalues --- 0.30345 0.30765 0.31864 0.31874 0.31894 Eigenvalues --- 0.31929 0.31977 0.32012 0.32100 0.32284 Eigenvalues --- 0.32420 0.32602 0.33201 0.33205 0.33233 Eigenvalues --- 0.33248 0.33264 0.33279 0.33337 0.33427 Eigenvalues --- 0.33851 0.35198 0.38549 0.49730 0.50316 Eigenvalues --- 0.50333 0.50612 0.52379 0.54940 0.55982 Eigenvalues --- 0.56345 0.56500 0.56775 0.56838 0.56979 Eigenvalues --- 0.65026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.85171101D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20535 -0.17548 -0.06733 -0.00683 0.04430 Iteration 1 RMS(Cart)= 0.00754368 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92198 -0.00005 -0.00008 -0.00014 -0.00022 2.92176 R2 2.90318 0.00002 0.00028 0.00001 0.00030 2.90347 R3 2.07294 0.00001 -0.00013 0.00007 -0.00007 2.07288 R4 2.07232 0.00002 -0.00020 0.00013 -0.00008 2.07224 R5 2.91991 0.00001 -0.00019 0.00013 -0.00007 2.91984 R6 2.08088 -0.00001 -0.00007 -0.00002 -0.00010 2.08078 R7 2.87155 0.00001 0.00005 -0.00001 0.00004 2.87159 R8 2.90186 -0.00001 0.00016 0.00003 0.00019 2.90205 R9 2.07187 0.00005 -0.00009 0.00014 0.00005 2.07192 R10 2.07248 0.00003 -0.00024 0.00018 -0.00006 2.07242 R11 2.89439 0.00013 0.00026 0.00040 0.00066 2.89505 R12 2.07690 0.00000 -0.00014 0.00000 -0.00014 2.07676 R13 2.07109 0.00002 -0.00017 0.00013 -0.00004 2.07105 R14 2.90301 0.00007 -0.00010 0.00029 0.00018 2.90319 R15 2.72348 -0.00046 -0.00118 -0.00090 -0.00208 2.72140 R16 2.07444 0.00001 -0.00003 0.00010 0.00007 2.07451 R17 2.07064 0.00004 -0.00013 0.00011 -0.00003 2.07062 R18 2.07791 0.00000 -0.00018 0.00004 -0.00014 2.07777 R19 2.58312 0.00028 0.00016 0.00040 0.00056 2.58368 R20 2.65361 -0.00017 -0.00045 -0.00026 -0.00071 2.65290 R21 2.64700 0.00026 -0.00016 0.00041 0.00025 2.64724 R22 2.62630 0.00033 0.00012 0.00042 0.00054 2.62684 R23 2.05186 -0.00001 -0.00012 0.00002 -0.00010 2.05176 R24 2.64408 -0.00006 -0.00016 -0.00013 -0.00030 2.64379 R25 2.05410 0.00003 -0.00022 0.00012 -0.00010 2.05400 R26 2.63131 0.00023 0.00011 0.00025 0.00036 2.63167 R27 2.05232 0.00001 -0.00016 0.00008 -0.00008 2.05224 R28 2.64318 0.00002 -0.00023 0.00003 -0.00020 2.64298 R29 2.05431 0.00002 -0.00022 0.00012 -0.00011 2.05421 R30 2.04797 -0.00005 -0.00005 -0.00013 -0.00018 2.04779 R31 2.65222 0.00003 -0.00030 0.00002 -0.00029 2.65193 R32 2.64719 0.00017 -0.00018 0.00025 0.00008 2.64726 R33 2.63528 0.00018 0.00002 0.00020 0.00022 2.63550 R34 2.05444 0.00005 -0.00016 0.00019 0.00003 2.05447 R35 2.63908 0.00009 -0.00012 0.00009 -0.00002 2.63906 R36 2.05436 0.00001 -0.00017 0.00008 -0.00009 2.05427 R37 2.63558 0.00016 -0.00002 0.00019 0.00017 2.63575 R38 2.05371 0.00002 -0.00017 0.00009 -0.00007 2.05364 R39 2.63825 0.00011 -0.00007 0.00012 0.00005 2.63830 R40 2.05434 0.00002 -0.00018 0.00010 -0.00008 2.05426 R41 2.05638 0.00000 -0.00014 0.00003 -0.00011 2.05627 A1 1.95446 0.00001 -0.00010 0.00007 -0.00003 1.95443 A2 1.90866 0.00004 0.00032 -0.00001 0.00030 1.90896 A3 1.91549 -0.00002 0.00029 0.00010 0.00039 1.91588 A4 1.90597 -0.00006 -0.00026 -0.00031 -0.00057 1.90539 A5 1.91616 0.00002 -0.00008 0.00000 -0.00008 1.91608 A6 1.86069 0.00001 -0.00017 0.00015 -0.00001 1.86067 A7 1.91872 0.00002 -0.00011 0.00006 -0.00004 1.91868 A8 1.87074 -0.00005 -0.00010 0.00002 -0.00008 1.87066 A9 1.95877 0.00014 0.00037 0.00046 0.00083 1.95960 A10 1.87089 0.00005 -0.00005 0.00041 0.00036 1.87125 A11 1.96788 -0.00017 0.00013 -0.00108 -0.00095 1.96693 A12 1.87145 0.00001 -0.00029 0.00019 -0.00009 1.87136 A13 1.94881 0.00002 -0.00015 0.00044 0.00029 1.94909 A14 1.91340 -0.00006 -0.00008 -0.00051 -0.00059 1.91280 A15 1.91612 0.00002 0.00044 -0.00003 0.00041 1.91653 A16 1.90246 0.00005 -0.00009 0.00026 0.00017 1.90262 A17 1.91762 -0.00003 -0.00001 0.00000 0.00000 1.91762 A18 1.86342 0.00000 -0.00012 -0.00018 -0.00030 1.86312 A19 1.96290 -0.00001 0.00013 0.00010 0.00023 1.96313 A20 1.91640 -0.00001 0.00011 -0.00031 -0.00020 1.91619 A21 1.92919 0.00000 0.00009 0.00001 0.00010 1.92929 A22 1.88098 0.00001 -0.00025 0.00005 -0.00020 1.88078 A23 1.90302 0.00001 -0.00002 0.00001 -0.00001 1.90301 A24 1.86833 0.00001 -0.00009 0.00016 0.00007 1.86840 A25 1.94075 -0.00003 -0.00042 -0.00052 -0.00094 1.93981 A26 1.84969 0.00007 0.00022 0.00044 0.00066 1.85035 A27 1.90355 -0.00001 -0.00023 -0.00012 -0.00035 1.90320 A28 1.93928 -0.00005 0.00056 -0.00026 0.00030 1.93958 A29 1.92937 -0.00001 -0.00049 0.00002 -0.00047 1.92890 A30 1.89899 0.00003 0.00039 0.00048 0.00087 1.89987 A31 1.95780 -0.00002 0.00007 -0.00021 -0.00014 1.95766 A32 1.92177 -0.00001 -0.00008 -0.00034 -0.00042 1.92135 A33 1.91693 0.00002 -0.00008 0.00022 0.00015 1.91707 A34 1.92158 0.00000 0.00020 0.00023 0.00043 1.92201 A35 1.88130 0.00001 -0.00001 -0.00007 -0.00008 1.88122 A36 1.86157 0.00000 -0.00010 0.00020 0.00009 1.86166 A37 2.10644 0.00030 -0.00033 0.00122 0.00089 2.10733 A38 2.01014 -0.00008 0.00045 -0.00047 -0.00002 2.01012 A39 2.18804 0.00004 -0.00054 0.00042 -0.00012 2.18792 A40 2.08488 0.00003 0.00008 0.00006 0.00014 2.08502 A41 2.09958 -0.00003 -0.00006 -0.00012 -0.00018 2.09940 A42 2.06426 0.00006 0.00056 0.00023 0.00079 2.06505 A43 2.11933 -0.00003 -0.00050 -0.00012 -0.00062 2.11871 A44 2.10382 0.00003 0.00005 0.00013 0.00018 2.10400 A45 2.08303 -0.00004 -0.00028 -0.00016 -0.00043 2.08259 A46 2.09633 0.00001 0.00023 0.00003 0.00025 2.09659 A47 2.07770 -0.00001 -0.00008 -0.00003 -0.00010 2.07759 A48 2.10261 0.00001 0.00002 0.00006 0.00008 2.10269 A49 2.10287 0.00000 0.00006 -0.00003 0.00003 2.10290 A50 2.11353 -0.00002 -0.00008 -0.00004 -0.00012 2.11341 A51 2.09524 0.00000 0.00013 -0.00008 0.00006 2.09530 A52 2.07441 0.00003 -0.00006 0.00012 0.00006 2.07447 A53 2.08685 0.00000 0.00009 -0.00001 0.00009 2.08693 A54 2.11462 -0.00001 0.00006 0.00000 0.00006 2.11468 A55 2.08171 0.00001 -0.00015 0.00000 -0.00015 2.08157 A56 2.12027 -0.00006 0.00009 -0.00031 -0.00022 2.12005 A57 2.10349 0.00003 -0.00024 0.00021 -0.00002 2.10346 A58 2.05941 0.00003 0.00015 0.00010 0.00025 2.05966 A59 2.11213 -0.00001 -0.00002 -0.00007 -0.00009 2.11203 A60 2.09004 -0.00001 0.00003 -0.00006 -0.00003 2.09001 A61 2.08102 0.00002 -0.00001 0.00013 0.00012 2.08114 A62 2.09911 0.00000 -0.00005 0.00001 -0.00004 2.09907 A63 2.08901 -0.00001 0.00004 -0.00007 -0.00003 2.08898 A64 2.09507 0.00001 0.00001 0.00006 0.00006 2.09513 A65 2.08387 0.00001 -0.00001 0.00006 0.00006 2.08393 A66 2.09915 0.00000 0.00002 0.00000 0.00002 2.09918 A67 2.10016 -0.00001 -0.00002 -0.00007 -0.00008 2.10007 A68 2.09577 -0.00001 0.00002 -0.00006 -0.00003 2.09574 A69 2.09730 0.00000 0.00002 -0.00003 -0.00001 2.09729 A70 2.09011 0.00001 -0.00005 0.00009 0.00004 2.09015 A71 2.11608 -0.00002 -0.00010 -0.00005 -0.00015 2.11594 A72 2.08067 0.00001 0.00016 0.00001 0.00017 2.08084 A73 2.08643 0.00001 -0.00006 0.00004 -0.00002 2.08641 D1 -0.96281 -0.00001 -0.00029 0.00032 0.00004 -0.96277 D2 1.06504 0.00003 -0.00045 0.00085 0.00040 1.06544 D3 3.11526 0.00009 -0.00065 0.00135 0.00069 3.11596 D4 1.15226 -0.00005 -0.00047 -0.00003 -0.00050 1.15177 D5 -3.10307 -0.00001 -0.00063 0.00049 -0.00014 -3.10321 D6 -1.05285 0.00005 -0.00084 0.00100 0.00016 -1.05269 D7 -3.09554 -0.00003 -0.00032 0.00021 -0.00011 -3.09566 D8 -1.06769 0.00001 -0.00049 0.00073 0.00025 -1.06744 D9 0.98253 0.00008 -0.00069 0.00123 0.00055 0.98308 D10 0.95602 0.00004 0.00039 0.00099 0.00137 0.95740 D11 3.10247 0.00002 0.00064 0.00089 0.00152 3.10400 D12 -1.13575 0.00004 0.00041 0.00106 0.00147 -1.13427 D13 -1.16060 0.00002 0.00023 0.00117 0.00140 -1.15920 D14 0.98585 0.00000 0.00048 0.00107 0.00155 0.98740 D15 3.03081 0.00001 0.00026 0.00124 0.00150 3.03231 D16 3.08838 0.00003 0.00063 0.00116 0.00179 3.09017 D17 -1.04836 0.00001 0.00088 0.00106 0.00194 -1.04642 D18 0.99661 0.00003 0.00066 0.00123 0.00189 0.99850 D19 0.96299 -0.00001 0.00025 -0.00109 -0.00083 0.96216 D20 -1.14717 -0.00005 0.00052 -0.00135 -0.00083 -1.14800 D21 3.09421 -0.00002 0.00045 -0.00081 -0.00036 3.09385 D22 -1.06477 0.00001 0.00045 -0.00136 -0.00091 -1.06568 D23 3.10825 -0.00002 0.00072 -0.00163 -0.00091 3.10734 D24 1.06645 0.00000 0.00065 -0.00109 -0.00044 1.06601 D25 -3.12023 0.00006 0.00075 -0.00124 -0.00049 -3.12072 D26 1.05278 0.00002 0.00102 -0.00150 -0.00048 1.05230 D27 -0.98902 0.00005 0.00095 -0.00096 -0.00001 -0.98903 D28 1.12460 -0.00003 -0.00385 -0.00374 -0.00759 1.11701 D29 -2.00946 -0.00006 -0.00446 -0.00505 -0.00951 -2.01896 D30 -1.05365 -0.00003 -0.00410 -0.00334 -0.00744 -1.06109 D31 2.09547 -0.00006 -0.00470 -0.00465 -0.00936 2.08612 D32 -3.10879 0.00000 -0.00394 -0.00334 -0.00728 -3.11607 D33 0.04034 -0.00003 -0.00454 -0.00465 -0.00920 0.03114 D34 -0.96376 0.00002 -0.00035 0.00064 0.00029 -0.96347 D35 1.13058 0.00002 -0.00050 0.00055 0.00005 1.13063 D36 -3.09524 0.00002 -0.00049 0.00056 0.00007 -3.09517 D37 1.15277 0.00000 -0.00061 0.00045 -0.00016 1.15262 D38 -3.03607 -0.00001 -0.00076 0.00037 -0.00040 -3.03647 D39 -0.97871 0.00000 -0.00075 0.00037 -0.00038 -0.97909 D40 -3.09410 0.00001 -0.00080 0.00038 -0.00042 -3.09452 D41 -0.99977 0.00001 -0.00096 0.00030 -0.00066 -1.00043 D42 1.05759 0.00001 -0.00094 0.00030 -0.00064 1.05695 D43 0.93101 0.00000 0.00020 0.00030 0.00051 0.93151 D44 -1.17836 0.00004 -0.00038 0.00064 0.00026 -1.17810 D45 3.06310 -0.00003 -0.00084 -0.00010 -0.00094 3.06216 D46 -1.18372 0.00002 0.00015 0.00060 0.00075 -1.18296 D47 2.99010 0.00005 -0.00043 0.00094 0.00051 2.99061 D48 0.94837 -0.00002 -0.00089 0.00020 -0.00069 0.94768 D49 3.07724 0.00000 0.00040 0.00038 0.00078 3.07803 D50 0.96787 0.00003 -0.00018 0.00072 0.00054 0.96841 D51 -1.07386 -0.00004 -0.00064 -0.00002 -0.00066 -1.07452 D52 -0.92480 -0.00002 -0.00017 -0.00110 -0.00127 -0.92606 D53 -3.07135 0.00000 -0.00025 -0.00068 -0.00093 -3.07229 D54 1.18763 -0.00001 -0.00023 -0.00100 -0.00123 1.18640 D55 1.13105 0.00001 0.00021 -0.00105 -0.00085 1.13020 D56 -1.01551 0.00003 0.00012 -0.00063 -0.00051 -1.01603 D57 -3.03972 0.00002 0.00014 -0.00095 -0.00081 -3.04053 D58 -3.04184 0.00001 0.00075 -0.00061 0.00013 -3.04171 D59 1.09478 0.00003 0.00066 -0.00019 0.00047 1.09525 D60 -0.92942 0.00002 0.00068 -0.00051 0.00017 -0.92925 D61 -2.79944 -0.00003 0.00038 0.00447 0.00485 -2.79459 D62 1.37342 -0.00001 0.00043 0.00498 0.00541 1.37883 D63 -0.75465 0.00001 0.00042 0.00481 0.00523 -0.74943 D64 -3.09998 -0.00008 -0.00229 -0.00774 -0.01004 -3.11002 D65 0.05864 -0.00010 -0.00152 -0.00857 -0.01009 0.04855 D66 -3.12187 -0.00002 0.00029 -0.00097 -0.00068 -3.12255 D67 0.01421 -0.00002 0.00018 -0.00093 -0.00075 0.01345 D68 0.00377 0.00000 -0.00044 -0.00019 -0.00063 0.00314 D69 3.13985 0.00000 -0.00055 -0.00015 -0.00070 3.13915 D70 3.11978 0.00002 -0.00032 0.00082 0.00050 3.12028 D71 -0.02383 0.00001 -0.00005 0.00070 0.00065 -0.02318 D72 -0.00411 0.00000 0.00047 -0.00003 0.00044 -0.00367 D73 3.13546 -0.00001 0.00075 -0.00016 0.00059 3.13605 D74 -0.00154 0.00000 0.00004 0.00023 0.00027 -0.00127 D75 3.13937 0.00000 0.00012 0.00009 0.00020 3.13958 D76 -3.13745 0.00000 0.00015 0.00019 0.00034 -3.13710 D77 0.00347 0.00000 0.00023 0.00004 0.00028 0.00374 D78 -0.00033 0.00000 0.00032 -0.00005 0.00027 -0.00006 D79 -3.14013 0.00000 -0.00007 -0.00005 -0.00012 -3.14025 D80 -3.14124 0.00000 0.00025 0.00009 0.00034 -3.14090 D81 0.00215 0.00000 -0.00015 0.00010 -0.00005 0.00209 D82 -0.00005 0.00000 -0.00029 -0.00017 -0.00046 -0.00050 D83 -3.13950 0.00001 -0.00019 0.00018 -0.00001 -3.13951 D84 3.13975 0.00000 0.00011 -0.00017 -0.00006 3.13969 D85 0.00030 0.00001 0.00020 0.00018 0.00038 0.00068 D86 0.00229 0.00000 -0.00011 0.00021 0.00010 0.00239 D87 -3.13733 0.00001 -0.00038 0.00033 -0.00005 -3.13737 D88 -3.14142 -0.00001 -0.00021 -0.00013 -0.00034 3.14142 D89 0.00215 0.00000 -0.00048 -0.00001 -0.00049 0.00166 D90 -3.13480 -0.00003 -0.00040 -0.00100 -0.00139 -3.13619 D91 0.00599 -0.00002 -0.00021 -0.00057 -0.00077 0.00521 D92 -0.00055 0.00000 0.00019 0.00028 0.00047 -0.00008 D93 3.14023 0.00002 0.00038 0.00071 0.00109 3.14133 D94 3.13453 0.00003 0.00036 0.00108 0.00145 3.13598 D95 -0.00770 0.00004 0.00032 0.00128 0.00159 -0.00610 D96 0.00021 0.00000 -0.00022 -0.00018 -0.00040 -0.00019 D97 3.14117 0.00001 -0.00026 0.00001 -0.00025 3.14091 D98 0.00061 0.00000 0.00002 -0.00016 -0.00014 0.00047 D99 -3.14084 0.00000 -0.00009 -0.00012 -0.00021 -3.14105 D100 -3.14018 -0.00002 -0.00017 -0.00059 -0.00076 -3.14094 D101 0.00155 -0.00002 -0.00028 -0.00054 -0.00083 0.00073 D102 -0.00031 0.00000 -0.00020 -0.00007 -0.00028 -0.00059 D103 -3.14132 -0.00001 -0.00006 -0.00016 -0.00022 -3.14154 D104 3.14114 0.00000 -0.00009 -0.00012 -0.00021 3.14093 D105 0.00013 -0.00001 0.00005 -0.00020 -0.00015 -0.00001 D106 -0.00002 0.00000 0.00017 0.00017 0.00035 0.00033 D107 -3.14091 -0.00001 0.00005 -0.00008 -0.00003 -3.14094 D108 3.14098 0.00001 0.00003 0.00026 0.00029 3.14127 D109 0.00009 0.00000 -0.00009 0.00001 -0.00009 0.00001 D110 0.00007 0.00000 0.00004 -0.00004 0.00000 0.00007 D111 -3.14088 -0.00001 0.00008 -0.00024 -0.00015 -3.14104 D112 3.14096 0.00001 0.00016 0.00021 0.00037 3.14133 D113 0.00001 0.00000 0.00021 0.00001 0.00022 0.00023 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.036256 0.001800 NO RMS Displacement 0.007543 0.001200 NO Predicted change in Energy=-3.362288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136402 0.089776 0.122157 2 6 0 0.023447 0.011615 1.658012 3 6 0 1.521022 -0.076862 2.027905 4 6 0 2.323581 1.085885 1.425995 5 6 0 2.153583 1.190569 -0.092934 6 6 0 0.668446 1.251056 -0.481446 7 1 0 0.563960 1.254394 -1.572171 8 1 0 0.266352 2.209658 -0.123228 9 8 0 2.787459 0.021355 -0.645240 10 6 0 3.173443 -0.010788 -1.956454 11 6 0 3.743222 -1.221308 -2.381652 12 6 0 4.193906 -1.362994 -3.688970 13 6 0 4.084937 -0.304593 -4.597377 14 6 0 3.517851 0.894538 -4.173243 15 6 0 3.059158 1.052377 -2.861457 16 1 0 2.619258 1.997032 -2.564144 17 1 0 3.423292 1.727006 -4.865853 18 1 0 4.436304 -0.417036 -5.618791 19 1 0 4.634191 -2.306520 -4.000940 20 1 0 3.824789 -2.032209 -1.664273 21 1 0 2.681860 2.083457 -0.451827 22 1 0 1.990131 2.035703 1.866896 23 1 0 3.388974 0.979488 1.659929 24 1 0 1.934904 -1.023829 1.661739 25 1 0 1.634697 -0.083027 3.118656 26 1 0 -0.359533 0.956713 2.073396 27 6 0 -0.798148 -1.112763 2.266196 28 6 0 -0.538116 -2.457714 1.961476 29 6 0 -1.302373 -3.481786 2.520251 30 6 0 -2.346548 -3.182271 3.397909 31 6 0 -2.617289 -1.850266 3.710748 32 6 0 -1.848639 -0.829334 3.148564 33 1 0 -2.067111 0.206789 3.399061 34 1 0 -3.426738 -1.603008 4.392933 35 1 0 -2.942104 -3.980172 3.833417 36 1 0 -1.081864 -4.516349 2.269679 37 1 0 0.270374 -2.709822 1.279753 38 1 0 0.199244 -0.852954 -0.327100 39 1 0 -1.196641 0.199705 -0.135333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546128 0.000000 3 C 2.531146 1.545115 0.000000 4 C 2.956982 2.549217 1.535700 0.000000 5 C 2.549909 2.998870 2.550386 1.531993 0.000000 6 C 1.536453 2.555293 2.964303 2.530826 1.536304 7 H 2.172001 3.502961 3.955850 3.480468 2.172352 8 H 2.171709 2.839580 3.380790 2.809830 2.145017 9 O 3.023664 3.597893 2.959597 2.374536 1.440105 10 C 3.909708 4.794512 4.313928 3.655942 2.440509 11 C 4.799947 5.628118 5.068740 4.672975 3.685422 12 C 5.948681 6.918996 6.440583 5.971431 4.859535 13 C 6.344228 7.464957 7.107733 6.427815 5.124026 14 C 5.696637 6.855214 6.586743 5.728382 4.312515 15 C 4.476623 5.542953 5.248514 4.350222 2.916142 16 H 4.295055 5.339169 5.156944 4.103513 2.640855 17 H 6.342885 7.553961 7.375396 6.419326 4.967966 18 H 7.356968 8.521086 8.190638 7.506755 6.191148 19 H 6.745422 7.658750 7.142140 6.804333 5.801341 20 H 4.835824 5.446558 4.771048 4.639600 3.955798 21 H 3.499547 3.976320 3.487635 2.156324 1.097785 22 H 3.369405 2.829914 2.170004 1.098972 2.140538 23 H 3.947735 3.501936 2.177275 1.095951 2.154827 24 H 2.810825 2.173897 1.096413 2.158132 2.833770 25 H 3.485063 2.176825 1.096676 2.169336 3.493651 26 H 2.146788 1.101103 2.146354 2.763134 3.326172 27 C 2.545764 1.519582 2.551161 3.909627 4.425330 28 C 3.167677 2.550496 3.148479 4.586191 4.977531 29 C 4.457174 3.834723 4.450559 5.933679 6.372069 30 C 5.130457 4.341085 5.145734 6.626893 7.180452 31 C 4.774574 3.828030 4.806511 6.184924 6.817323 32 C 3.596618 2.536464 3.629974 4.903339 5.532188 33 H 3.805185 2.727596 3.851653 4.893259 5.565618 34 H 5.650784 4.689411 5.692347 7.007071 7.685509 35 H 6.181416 5.427821 6.198000 7.693377 8.253412 36 H 5.169347 4.700883 5.151943 6.610135 6.972730 37 H 3.056672 2.758672 3.009374 4.317920 4.543544 38 H 1.096919 2.172339 2.809887 3.368270 2.837298 39 H 1.096582 2.177172 3.484506 3.951585 3.493939 6 7 8 9 10 6 C 0.000000 7 H 1.095723 0.000000 8 H 1.099507 1.760833 0.000000 9 O 2.455445 2.706203 3.378927 0.000000 10 C 3.169055 2.925365 4.091732 1.367223 0.000000 11 C 4.379225 4.109996 5.381508 2.339406 1.403852 12 C 5.436022 4.950562 6.395626 3.627507 2.423101 13 C 5.570757 4.896896 6.396956 4.172418 2.809202 14 C 4.677134 3.952284 5.357649 3.707119 2.419171 15 C 3.379264 2.815862 4.078842 2.459358 1.400861 16 H 2.949539 2.399952 3.396976 2.759309 2.169735 17 H 5.199878 4.387195 5.717666 4.596423 3.398081 18 H 6.585711 5.844986 7.381682 5.258050 3.895198 19 H 6.385164 5.928390 7.383124 4.482203 3.403541 20 H 4.705466 4.630686 5.747236 2.516268 2.143773 21 H 2.178900 2.535353 2.441021 2.073844 2.625151 22 H 2.806641 3.804154 2.638611 3.317252 4.495149 23 H 3.472825 4.301482 3.800492 2.567809 3.755706 24 H 3.372278 4.186640 4.052852 2.672341 3.956204 25 H 3.959060 4.993899 4.199832 3.937851 5.303744 26 H 2.769584 3.772480 2.605141 4.262562 5.445885 27 C 3.909997 4.710820 4.228592 4.755971 5.900734 28 C 4.602025 5.242231 5.174700 4.899000 5.925647 29 C 5.940884 6.531655 6.468494 6.246523 7.219532 30 C 6.617701 7.270265 6.949716 7.277933 8.318522 31 C 6.163502 6.904238 6.284723 7.189500 8.308637 32 C 4.882696 5.696306 4.940981 6.050623 7.207811 33 H 4.861286 5.721290 4.675795 6.321204 7.496152 34 H 6.976804 7.724823 6.969294 8.163210 9.295821 35 H 7.682439 8.301419 8.016435 8.300511 9.310131 36 H 6.625348 7.125309 7.265181 6.637709 7.501195 37 H 4.353026 4.892307 5.115628 4.183377 5.117190 38 H 2.161210 2.474699 3.070123 2.750361 3.494266 39 H 2.168798 2.505312 2.486042 4.020556 4.739032 11 12 13 14 15 11 C 0.000000 12 C 1.390062 0.000000 13 C 2.422100 1.399031 0.000000 14 C 2.781617 2.405831 1.392620 0.000000 15 C 2.422354 2.794003 2.430434 1.398605 0.000000 16 H 3.413841 3.877438 3.402899 2.147594 1.083641 17 H 3.868613 3.395144 2.153427 1.087039 2.146002 18 H 3.406800 2.162823 1.085997 2.157172 3.414469 19 H 2.143269 1.086930 2.159891 3.394506 3.880894 20 H 1.085747 2.164138 3.414005 3.867168 3.396191 21 H 3.971421 4.964212 4.985678 3.995165 2.647979 22 H 5.633082 6.875713 7.186934 6.333994 4.946420 23 H 4.615558 5.894562 6.425504 5.835215 4.533985 24 H 4.433737 5.817921 6.657061 6.342938 5.102340 25 H 5.999579 7.384555 8.098761 7.594320 6.251398 26 H 6.436134 7.701929 8.114395 7.352447 6.004112 27 C 6.499101 7.774781 8.462050 8.007714 6.771962 28 C 6.222646 7.451040 8.308255 8.082280 6.965759 29 C 7.388941 8.558785 9.475140 9.337539 8.279153 30 C 8.621717 9.813826 10.656905 10.408357 9.291586 31 C 8.830008 10.069044 10.785818 10.360078 9.156488 32 C 7.874380 9.140516 9.771503 9.240120 7.984214 33 H 8.319620 9.586697 10.102090 9.434225 8.135585 34 H 9.871628 11.110760 11.787146 11.306832 10.086828 35 H 9.535828 10.693857 11.574432 11.384219 10.303545 36 H 7.468175 8.560544 9.570328 9.588865 8.630605 37 H 5.261391 6.472732 7.407879 7.298814 6.251486 38 H 4.112985 5.245916 5.799531 5.372122 4.269936 39 H 5.609588 6.642918 6.932475 6.246115 5.125488 16 17 18 19 20 16 H 0.000000 17 H 2.453008 0.000000 18 H 4.296539 2.487976 0.000000 19 H 4.964362 4.299265 2.495346 0.000000 20 H 4.300913 4.954090 4.315200 2.488050 0.000000 21 H 2.115011 4.490034 6.002337 5.973248 4.440160 22 H 4.475647 6.890512 8.248346 7.763856 5.690610 23 H 4.412557 6.568546 7.485115 6.662871 4.506725 24 H 5.239468 7.238221 7.722131 6.402919 3.956115 25 H 6.131087 8.380196 9.181696 8.039250 5.610011 26 H 5.609121 7.940799 9.168259 8.513725 6.357073 27 C 6.684435 8.760763 9.489813 8.379282 6.137224 28 C 7.091898 8.934039 9.293529 7.894683 5.688766 29 C 8.440836 10.198919 10.419650 8.896627 6.774903 30 C 9.329013 11.210790 11.616991 10.209830 8.064350 31 C 9.033128 11.083483 11.783363 10.595389 8.391921 32 C 7.783668 9.927690 10.795232 9.763431 7.536452 33 H 7.792743 10.038147 11.135763 10.294863 8.084860 34 H 9.895215 11.989038 12.785484 11.658929 9.458256 35 H 10.372295 12.197026 12.509240 11.026265 8.933645 36 H 8.915620 10.497225 10.463389 8.767970 6.761818 37 H 6.515157 8.209434 8.378648 6.862308 4.664796 38 H 4.356977 6.136037 6.792988 5.939588 4.040204 39 H 4.867298 6.786328 7.885350 7.431197 5.703846 21 22 23 24 25 21 H 0.000000 22 H 2.420176 0.000000 23 H 2.485614 1.764990 0.000000 24 H 3.831492 3.066900 2.475399 0.000000 25 H 4.305643 2.486414 2.516806 1.760069 0.000000 26 H 4.110520 2.593796 3.771310 3.058831 2.480037 27 C 5.451049 4.224544 4.719859 2.800509 2.775929 28 C 6.067497 5.156722 5.227555 2.874317 3.420427 29 C 7.461856 6.458338 6.530838 4.154342 4.531669 30 C 8.236095 6.955432 7.296371 5.099411 5.053079 31 C 7.802705 6.303084 6.948998 5.060030 4.642531 32 C 6.478627 4.958555 5.737636 4.069850 3.562513 33 H 6.395621 4.706768 5.778453 4.533083 3.723709 34 H 8.624193 6.997396 7.784120 6.045005 5.436198 35 H 9.314500 8.024020 8.330956 6.102570 6.053572 36 H 8.070295 7.247674 7.110866 4.654909 5.268283 37 H 5.638188 5.081566 4.845741 2.399822 3.484680 38 H 3.847265 4.045397 4.180970 2.645221 3.811371 39 H 4.323363 4.187520 4.985870 3.812227 4.322599 26 27 28 29 30 26 H 0.000000 27 C 2.124214 0.000000 28 C 3.420926 1.403341 0.000000 29 C 4.559485 2.435376 1.394647 0.000000 30 C 4.778468 2.821557 2.420485 1.396530 0.000000 31 C 3.956959 2.437195 2.784225 2.410009 1.394778 32 C 2.561912 1.400870 2.403804 2.780051 2.417932 33 H 2.288143 2.152874 3.391763 3.868167 3.400560 34 H 4.619543 3.416554 3.871259 3.398481 2.156607 35 H 5.842960 3.908295 3.406054 2.159054 1.086738 36 H 5.524011 3.415393 2.151425 1.087075 2.156871 37 H 3.803962 2.159955 1.087180 2.146694 3.399717 38 H 3.057696 2.790605 2.890768 4.156083 5.077644 39 H 2.480382 2.765630 3.448498 4.540560 5.024325 31 32 33 34 35 31 C 0.000000 32 C 1.396129 0.000000 33 H 2.152050 1.088131 0.000000 34 H 1.087070 2.153467 2.472192 0.000000 35 H 2.158020 3.404771 4.299409 2.489746 0.000000 36 H 3.397383 3.867100 4.955224 4.300488 2.488626 37 H 3.871327 3.393952 4.296734 4.958383 4.295929 38 H 5.023118 4.034183 4.488174 5.999087 6.079266 39 H 4.583990 3.502571 3.640015 5.359879 6.022374 36 37 38 39 36 H 0.000000 37 H 2.464151 0.000000 38 H 4.669579 2.456623 0.000000 39 H 5.295132 3.552456 1.758795 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.693971 -0.544916 -1.105084 2 6 0 1.753378 -0.966334 -0.060778 3 6 0 1.112655 -1.028835 1.343839 4 6 0 -0.114529 -1.951799 1.366908 5 6 0 -1.161363 -1.560738 0.318952 6 6 0 -0.535551 -1.465990 -1.080909 7 1 0 -1.281082 -1.117471 -1.804322 8 1 0 -0.247392 -2.481233 -1.389392 9 8 0 -1.688240 -0.288090 0.739275 10 6 0 -2.895787 0.155667 0.276449 11 6 0 -3.278290 1.427859 0.730342 12 6 0 -4.497198 1.972910 0.343749 13 6 0 -5.356963 1.263891 -0.502055 14 6 0 -4.974211 0.002776 -0.952033 15 6 0 -3.750840 -0.558857 -0.572522 16 1 0 -3.480932 -1.540663 -0.943312 17 1 0 -5.628657 -0.561745 -1.611328 18 1 0 -6.308414 1.691406 -0.804317 19 1 0 -4.778502 2.958341 0.705981 20 1 0 -2.602483 1.964253 1.389442 21 1 0 -1.971949 -2.300999 0.328746 22 1 0 0.194211 -2.986507 1.162461 23 1 0 -0.581645 -1.945745 2.358309 24 1 0 0.808435 -0.022279 1.654352 25 1 0 1.853135 -1.374856 2.075041 26 1 0 2.075271 -1.987474 -0.317852 27 6 0 2.987946 -0.081366 -0.103231 28 6 0 2.920809 1.285228 0.208668 29 6 0 4.058821 2.089988 0.160405 30 6 0 5.292038 1.544215 -0.202366 31 6 0 5.375001 0.187477 -0.515070 32 6 0 4.232460 -0.613299 -0.464712 33 1 0 4.307227 -1.670808 -0.709892 34 1 0 6.328741 -0.250467 -0.798450 35 1 0 6.178875 2.171197 -0.239956 36 1 0 3.982352 3.146007 0.406795 37 1 0 1.969172 1.727634 0.492610 38 1 0 0.375956 0.485718 -0.905354 39 1 0 1.139524 -0.546857 -2.107068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9184883 0.1626491 0.1504844 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1338.2466159134 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.60D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000824 0.000050 -0.000180 Ang= 0.10 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) = -773.193061128 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0098 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 0.000116910 0.000036436 0.000055329 2 6 -0.000142508 0.000050411 -0.000139583 3 6 0.000129351 0.000035307 -0.000072874 4 6 -0.000040411 0.000025616 0.000052731 5 6 0.000133995 -0.000119297 0.000077976 6 6 -0.000096457 -0.000040194 0.000020338 7 1 0.000007509 -0.000014011 -0.000052659 8 1 -0.000005683 0.000035902 0.000021332 9 8 -0.000158533 0.000018667 -0.000037507 10 6 0.000188791 -0.000065359 0.000070115 11 6 -0.000054672 -0.000037925 0.000146922 12 6 -0.000009569 0.000043360 -0.000157809 13 6 0.000068335 -0.000116007 0.000015567 14 6 -0.000050547 0.000057235 0.000039153 15 6 -0.000066704 0.000162331 -0.000088382 16 1 -0.000029565 0.000005780 0.000049811 17 1 0.000002077 0.000043186 -0.000046648 18 1 0.000003645 0.000012280 -0.000044805 19 1 0.000027683 -0.000043721 -0.000026538 20 1 -0.000003593 -0.000001913 0.000025867 21 1 0.000003287 0.000024312 -0.000009203 22 1 -0.000019948 0.000022132 0.000041791 23 1 0.000036097 -0.000033347 0.000008598 24 1 -0.000019115 -0.000070030 -0.000004304 25 1 -0.000022077 0.000012071 0.000052562 26 1 -0.000026327 0.000022774 -0.000017689 27 6 0.000116502 0.000094343 -0.000035410 28 6 0.000025483 -0.000052020 -0.000062786 29 6 -0.000009891 -0.000049812 0.000005584 30 6 0.000005873 -0.000052892 0.000009039 31 6 -0.000019945 0.000034121 0.000040706 32 6 -0.000027269 0.000013384 0.000118035 33 1 -0.000016039 0.000033323 -0.000025368 34 1 -0.000034749 -0.000002000 0.000030225 35 1 -0.000030268 -0.000036665 0.000009379 36 1 0.000007953 -0.000044940 -0.000022875 37 1 0.000030524 -0.000011222 -0.000030532 38 1 0.000028369 -0.000009047 -0.000027339 39 1 -0.000048516 0.000017431 0.000011250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188791 RMS 0.000060758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171768 RMS 0.000037824 Search for a local minimum. Step number 9 out of a maximum of 234 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 6 7 8 9 DE= -6.14D-06 DEPred=-3.36D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.4270D+00 8.3862D-02 Trust test= 1.83D+00 RLast= 2.80D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00317 0.00442 0.00453 0.00560 Eigenvalues --- 0.01778 0.01793 0.01968 0.02448 0.02760 Eigenvalues --- 0.02770 0.02787 0.02815 0.02822 0.02833 Eigenvalues --- 0.02843 0.02846 0.02858 0.02863 0.02866 Eigenvalues --- 0.02868 0.02869 0.02871 0.02881 0.02884 Eigenvalues --- 0.03123 0.03609 0.03792 0.03925 0.04310 Eigenvalues --- 0.04725 0.04807 0.04890 0.05197 0.05424 Eigenvalues --- 0.05822 0.06354 0.06556 0.07907 0.08065 Eigenvalues --- 0.08179 0.08256 0.08310 0.08557 0.09436 Eigenvalues --- 0.12156 0.13001 0.15271 0.15939 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16011 0.16111 0.16504 0.18551 Eigenvalues --- 0.20942 0.21969 0.21996 0.22005 0.22020 Eigenvalues --- 0.23299 0.23540 0.24717 0.25154 0.26625 Eigenvalues --- 0.27391 0.27632 0.28531 0.28934 0.29178 Eigenvalues --- 0.30341 0.31449 0.31869 0.31890 0.31899 Eigenvalues --- 0.31932 0.31981 0.32049 0.32097 0.32423 Eigenvalues --- 0.32547 0.32588 0.33202 0.33206 0.33233 Eigenvalues --- 0.33248 0.33264 0.33279 0.33337 0.33437 Eigenvalues --- 0.34361 0.35390 0.42248 0.50095 0.50320 Eigenvalues --- 0.50333 0.50994 0.52971 0.55143 0.56005 Eigenvalues --- 0.56332 0.56534 0.56781 0.56913 0.56982 Eigenvalues --- 0.61979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.17993159D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61972 -0.58774 -0.14599 0.08486 0.02915 Iteration 1 RMS(Cart)= 0.00767108 RMS(Int)= 0.00002382 Iteration 2 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92176 -0.00006 -0.00025 -0.00016 -0.00041 2.92135 R2 2.90347 -0.00005 0.00015 -0.00013 0.00002 2.90350 R3 2.07288 0.00003 0.00000 -0.00001 -0.00001 2.07286 R4 2.07224 0.00005 0.00001 0.00005 0.00005 2.07229 R5 2.91984 0.00005 0.00007 0.00023 0.00030 2.92014 R6 2.08078 0.00002 -0.00004 0.00005 0.00001 2.08079 R7 2.87159 0.00003 0.00006 0.00007 0.00013 2.87173 R8 2.90205 -0.00007 0.00007 -0.00024 -0.00017 2.90188 R9 2.07192 0.00005 0.00012 0.00001 0.00013 2.07205 R10 2.07242 0.00005 0.00002 0.00004 0.00006 2.07248 R11 2.89505 0.00002 0.00041 -0.00001 0.00039 2.89544 R12 2.07676 0.00004 -0.00007 0.00010 0.00004 2.07679 R13 2.07105 0.00004 0.00002 0.00003 0.00005 2.07110 R14 2.90319 0.00009 0.00011 0.00034 0.00045 2.90364 R15 2.72140 -0.00003 -0.00141 0.00013 -0.00128 2.72013 R16 2.07451 0.00002 0.00013 0.00000 0.00013 2.07464 R17 2.07062 0.00005 0.00004 0.00007 0.00011 2.07072 R18 2.07777 0.00004 -0.00006 0.00007 0.00001 2.07778 R19 2.58368 0.00004 0.00043 -0.00015 0.00028 2.58396 R20 2.65290 0.00003 -0.00049 0.00009 -0.00040 2.65250 R21 2.64724 0.00016 0.00026 0.00008 0.00034 2.64759 R22 2.62684 0.00017 0.00052 0.00006 0.00058 2.62742 R23 2.05176 0.00002 -0.00004 0.00002 -0.00002 2.05174 R24 2.64379 0.00000 -0.00019 -0.00004 -0.00023 2.64356 R25 2.05400 0.00006 0.00000 0.00007 0.00008 2.05408 R26 2.63167 0.00015 0.00038 0.00009 0.00047 2.63214 R27 2.05224 0.00004 -0.00001 0.00005 0.00004 2.05228 R28 2.64298 0.00005 -0.00011 0.00001 -0.00010 2.64288 R29 2.05421 0.00006 0.00000 0.00006 0.00006 2.05426 R30 2.04779 0.00003 -0.00006 0.00008 0.00002 2.04781 R31 2.65193 0.00013 -0.00010 0.00017 0.00007 2.65200 R32 2.64726 0.00014 0.00016 0.00009 0.00025 2.64751 R33 2.63550 0.00010 0.00023 0.00001 0.00025 2.63575 R34 2.05447 0.00004 0.00006 0.00001 0.00007 2.05454 R35 2.63906 0.00007 0.00005 0.00001 0.00005 2.63911 R36 2.05427 0.00005 -0.00001 0.00006 0.00005 2.05432 R37 2.63575 0.00011 0.00020 0.00005 0.00024 2.63599 R38 2.05364 0.00005 0.00000 0.00005 0.00005 2.05369 R39 2.63830 0.00008 0.00010 0.00003 0.00013 2.63843 R40 2.05426 0.00005 0.00000 0.00004 0.00004 2.05431 R41 2.05627 0.00003 -0.00004 0.00005 0.00001 2.05628 A1 1.95443 0.00001 -0.00010 0.00002 -0.00008 1.95435 A2 1.90896 0.00002 0.00033 0.00016 0.00049 1.90945 A3 1.91588 -0.00003 0.00027 -0.00021 0.00006 1.91595 A4 1.90539 -0.00004 -0.00050 -0.00010 -0.00060 1.90479 A5 1.91608 0.00002 -0.00004 0.00005 0.00001 1.91608 A6 1.86067 0.00001 0.00005 0.00009 0.00014 1.86081 A7 1.91868 0.00000 -0.00002 -0.00001 -0.00003 1.91865 A8 1.87066 -0.00003 -0.00009 0.00008 -0.00001 1.87065 A9 1.95960 0.00011 0.00097 0.00040 0.00137 1.96097 A10 1.87125 0.00004 0.00032 0.00007 0.00039 1.87164 A11 1.96693 -0.00013 -0.00119 -0.00062 -0.00181 1.96512 A12 1.87136 0.00001 0.00004 0.00010 0.00014 1.87149 A13 1.94909 0.00003 0.00034 0.00013 0.00048 1.94957 A14 1.91280 -0.00005 -0.00056 -0.00007 -0.00063 1.91218 A15 1.91653 -0.00001 0.00015 -0.00037 -0.00022 1.91631 A16 1.90262 0.00004 0.00028 0.00034 0.00062 1.90324 A17 1.91762 -0.00002 -0.00004 -0.00011 -0.00015 1.91747 A18 1.86312 0.00001 -0.00020 0.00008 -0.00012 1.86300 A19 1.96313 -0.00003 0.00008 -0.00018 -0.00011 1.96303 A20 1.91619 0.00000 -0.00012 0.00004 -0.00007 1.91612 A21 1.92929 -0.00001 0.00003 -0.00017 -0.00014 1.92915 A22 1.88078 0.00002 -0.00009 0.00021 0.00012 1.88090 A23 1.90301 0.00002 -0.00002 0.00007 0.00005 1.90306 A24 1.86840 0.00000 0.00012 0.00006 0.00018 1.86858 A25 1.93981 0.00001 -0.00062 0.00022 -0.00040 1.93940 A26 1.85035 0.00005 0.00030 0.00048 0.00077 1.85112 A27 1.90320 -0.00001 -0.00020 -0.00005 -0.00025 1.90295 A28 1.93958 -0.00005 0.00022 -0.00010 0.00012 1.93970 A29 1.92890 0.00000 -0.00038 -0.00011 -0.00049 1.92840 A30 1.89987 0.00000 0.00073 -0.00042 0.00031 1.90018 A31 1.95766 -0.00003 -0.00017 -0.00007 -0.00024 1.95742 A32 1.92135 0.00001 -0.00025 -0.00003 -0.00027 1.92107 A33 1.91707 0.00001 0.00020 0.00002 0.00022 1.91729 A34 1.92201 -0.00001 0.00022 -0.00010 0.00012 1.92212 A35 1.88122 0.00001 -0.00009 0.00014 0.00005 1.88126 A36 1.86166 0.00000 0.00011 0.00005 0.00016 1.86183 A37 2.10733 0.00001 0.00046 -0.00037 0.00010 2.10742 A38 2.01012 0.00000 0.00013 0.00009 0.00022 2.01034 A39 2.18792 -0.00004 -0.00035 -0.00022 -0.00057 2.18736 A40 2.08502 0.00005 0.00022 0.00014 0.00036 2.08539 A41 2.09940 -0.00003 -0.00021 -0.00005 -0.00026 2.09914 A42 2.06505 0.00000 0.00056 -0.00014 0.00041 2.06547 A43 2.11871 0.00004 -0.00035 0.00019 -0.00015 2.11856 A44 2.10400 0.00000 0.00012 -0.00007 0.00005 2.10406 A45 2.08259 0.00001 -0.00028 0.00010 -0.00018 2.08241 A46 2.09659 -0.00001 0.00016 -0.00003 0.00013 2.09672 A47 2.07759 0.00002 -0.00002 0.00009 0.00007 2.07766 A48 2.10269 0.00000 0.00006 0.00001 0.00007 2.10276 A49 2.10290 -0.00002 -0.00004 -0.00010 -0.00014 2.10276 A50 2.11341 0.00000 -0.00012 0.00005 -0.00007 2.11334 A51 2.09530 -0.00002 0.00002 -0.00010 -0.00008 2.09522 A52 2.07447 0.00002 0.00010 0.00005 0.00015 2.07462 A53 2.08693 -0.00004 0.00001 -0.00017 -0.00016 2.08678 A54 2.11468 -0.00003 -0.00013 -0.00017 -0.00029 2.11439 A55 2.08157 0.00007 0.00012 0.00033 0.00045 2.08202 A56 2.12005 -0.00002 -0.00011 -0.00007 -0.00019 2.11986 A57 2.10346 0.00004 -0.00003 0.00019 0.00016 2.10362 A58 2.05966 -0.00002 0.00015 -0.00012 0.00003 2.05970 A59 2.11203 0.00000 -0.00006 0.00007 0.00001 2.11204 A60 2.09001 0.00000 -0.00001 0.00001 0.00000 2.09001 A61 2.08114 0.00000 0.00007 -0.00008 -0.00001 2.08114 A62 2.09907 0.00000 -0.00002 -0.00001 -0.00003 2.09904 A63 2.08898 -0.00001 -0.00004 0.00001 -0.00002 2.08896 A64 2.09513 0.00000 0.00006 0.00000 0.00005 2.09519 A65 2.08393 0.00001 0.00004 0.00000 0.00004 2.08398 A66 2.09918 0.00000 0.00002 -0.00001 0.00001 2.09919 A67 2.10007 -0.00001 -0.00006 0.00001 -0.00006 2.10002 A68 2.09574 0.00000 -0.00003 0.00002 -0.00001 2.09573 A69 2.09729 -0.00001 -0.00001 -0.00005 -0.00006 2.09723 A70 2.09015 0.00001 0.00004 0.00003 0.00007 2.09023 A71 2.11594 0.00000 -0.00009 0.00004 -0.00004 2.11589 A72 2.08084 -0.00002 0.00008 -0.00011 -0.00004 2.08080 A73 2.08641 0.00001 0.00001 0.00007 0.00008 2.08649 D1 -0.96277 -0.00001 0.00004 -0.00004 0.00000 -0.96278 D2 1.06544 0.00002 0.00036 0.00008 0.00044 1.06588 D3 3.11596 0.00008 0.00089 0.00048 0.00137 3.11733 D4 1.15177 -0.00004 -0.00044 -0.00005 -0.00048 1.15128 D5 -3.10321 -0.00001 -0.00012 0.00007 -0.00004 -3.10325 D6 -1.05269 0.00005 0.00042 0.00047 0.00089 -1.05180 D7 -3.09566 -0.00003 -0.00003 0.00003 0.00000 -3.09566 D8 -1.06744 0.00000 0.00029 0.00016 0.00044 -1.06700 D9 0.98308 0.00006 0.00082 0.00055 0.00137 0.98445 D10 0.95740 0.00002 0.00121 -0.00012 0.00109 0.95849 D11 3.10400 0.00000 0.00119 -0.00032 0.00087 3.10487 D12 -1.13427 0.00002 0.00130 -0.00026 0.00104 -1.13324 D13 -1.15920 0.00001 0.00120 -0.00026 0.00094 -1.15826 D14 0.98740 -0.00001 0.00119 -0.00047 0.00072 0.98812 D15 3.03231 0.00001 0.00130 -0.00041 0.00089 3.03320 D16 3.09017 0.00001 0.00146 -0.00034 0.00112 3.09129 D17 -1.04642 -0.00001 0.00144 -0.00054 0.00090 -1.04552 D18 0.99850 0.00000 0.00155 -0.00048 0.00107 0.99956 D19 0.96216 0.00001 -0.00076 0.00015 -0.00062 0.96154 D20 -1.14800 -0.00003 -0.00096 -0.00032 -0.00129 -1.14929 D21 3.09385 -0.00001 -0.00048 -0.00016 -0.00064 3.09321 D22 -1.06568 0.00002 -0.00083 0.00002 -0.00081 -1.06649 D23 3.10734 -0.00002 -0.00103 -0.00045 -0.00148 3.10587 D24 1.06601 0.00000 -0.00055 -0.00029 -0.00083 1.06518 D25 -3.12072 0.00005 -0.00040 0.00021 -0.00019 -3.12091 D26 1.05230 0.00001 -0.00059 -0.00026 -0.00086 1.05144 D27 -0.98903 0.00004 -0.00012 -0.00010 -0.00022 -0.98925 D28 1.11701 -0.00003 -0.00782 -0.00365 -0.01147 1.10554 D29 -2.01896 -0.00005 -0.00992 -0.00397 -0.01389 -2.03286 D30 -1.06109 -0.00001 -0.00762 -0.00347 -0.01109 -1.07219 D31 2.08612 -0.00004 -0.00972 -0.00379 -0.01351 2.07260 D32 -3.11607 0.00000 -0.00736 -0.00327 -0.01063 -3.12670 D33 0.03114 -0.00002 -0.00946 -0.00359 -0.01305 0.01809 D34 -0.96347 0.00001 0.00046 0.00007 0.00052 -0.96294 D35 1.13063 0.00001 0.00032 0.00024 0.00055 1.13118 D36 -3.09517 0.00001 0.00041 0.00023 0.00064 -3.09453 D37 1.15262 0.00000 0.00017 0.00029 0.00046 1.15308 D38 -3.03647 0.00000 0.00003 0.00046 0.00049 -3.03598 D39 -0.97909 0.00000 0.00013 0.00045 0.00058 -0.97851 D40 -3.09452 0.00002 0.00007 0.00052 0.00059 -3.09394 D41 -1.00043 0.00002 -0.00007 0.00069 0.00062 -0.99981 D42 1.05695 0.00002 0.00002 0.00068 0.00070 1.05766 D43 0.93151 0.00000 0.00035 -0.00015 0.00019 0.93171 D44 -1.17810 0.00002 0.00024 -0.00045 -0.00020 -1.17831 D45 3.06216 0.00000 -0.00067 -0.00019 -0.00086 3.06130 D46 -1.18296 0.00001 0.00050 -0.00023 0.00027 -1.18269 D47 2.99061 0.00003 0.00040 -0.00052 -0.00012 2.99048 D48 0.94768 0.00001 -0.00051 -0.00026 -0.00078 0.94690 D49 3.07803 -0.00001 0.00042 -0.00044 -0.00003 3.07800 D50 0.96841 0.00001 0.00031 -0.00074 -0.00043 0.96799 D51 -1.07452 -0.00002 -0.00060 -0.00048 -0.00108 -1.07559 D52 -0.92606 -0.00002 -0.00118 0.00013 -0.00105 -0.92712 D53 -3.07229 -0.00001 -0.00091 0.00029 -0.00062 -3.07291 D54 1.18640 -0.00002 -0.00110 0.00020 -0.00090 1.18550 D55 1.13020 0.00002 -0.00107 0.00079 -0.00027 1.12993 D56 -1.01603 0.00003 -0.00079 0.00095 0.00017 -1.01586 D57 -3.04053 0.00002 -0.00098 0.00087 -0.00012 -3.04064 D58 -3.04171 -0.00001 -0.00025 0.00012 -0.00013 -3.04184 D59 1.09525 0.00000 0.00002 0.00028 0.00031 1.09556 D60 -0.92925 0.00000 -0.00017 0.00019 0.00002 -0.92923 D61 -2.79459 0.00000 -0.00170 0.00414 0.00244 -2.79215 D62 1.37883 -0.00001 -0.00126 0.00364 0.00238 1.38121 D63 -0.74943 0.00002 -0.00141 0.00412 0.00271 -0.74672 D64 -3.11002 -0.00001 -0.00064 -0.00291 -0.00355 -3.11356 D65 0.04855 -0.00005 -0.00072 -0.00410 -0.00482 0.04374 D66 -3.12255 -0.00003 -0.00023 -0.00094 -0.00118 -3.12373 D67 0.01345 -0.00003 -0.00031 -0.00086 -0.00116 0.01229 D68 0.00314 0.00001 -0.00017 0.00017 0.00000 0.00314 D69 3.13915 0.00001 -0.00024 0.00026 0.00002 3.13916 D70 3.12028 0.00003 0.00024 0.00091 0.00115 3.12143 D71 -0.02318 0.00002 0.00034 0.00077 0.00111 -0.02207 D72 -0.00367 -0.00002 0.00016 -0.00033 -0.00017 -0.00384 D73 3.13605 -0.00002 0.00026 -0.00047 -0.00021 3.13585 D74 -0.00127 0.00000 0.00002 0.00015 0.00017 -0.00110 D75 3.13958 0.00000 0.00007 -0.00008 -0.00001 3.13956 D76 -3.13710 0.00000 0.00009 0.00007 0.00016 -3.13694 D77 0.00374 -0.00001 0.00014 -0.00017 -0.00003 0.00372 D78 -0.00006 -0.00001 0.00013 -0.00031 -0.00018 -0.00024 D79 -3.14025 0.00000 0.00004 -0.00009 -0.00005 -3.14030 D80 -3.14090 -0.00001 0.00008 -0.00007 0.00001 -3.14089 D81 0.00209 0.00001 -0.00001 0.00015 0.00014 0.00224 D82 -0.00050 0.00001 -0.00013 0.00015 0.00001 -0.00049 D83 -3.13951 0.00001 0.00009 0.00016 0.00025 -3.13926 D84 3.13969 0.00000 -0.00004 -0.00008 -0.00012 3.13957 D85 0.00068 0.00000 0.00018 -0.00007 0.00011 0.00080 D86 0.00239 0.00000 -0.00002 0.00017 0.00016 0.00254 D87 -3.13737 0.00001 -0.00011 0.00031 0.00020 -3.13718 D88 3.14142 0.00000 -0.00024 0.00016 -0.00007 3.14135 D89 0.00166 0.00001 -0.00033 0.00030 -0.00003 0.00163 D90 -3.13619 -0.00002 -0.00164 -0.00048 -0.00212 -3.13831 D91 0.00521 -0.00002 -0.00114 -0.00052 -0.00166 0.00356 D92 -0.00008 0.00000 0.00041 -0.00016 0.00025 0.00017 D93 3.14133 0.00000 0.00091 -0.00020 0.00071 -3.14115 D94 3.13598 0.00003 0.00170 0.00061 0.00231 3.13829 D95 -0.00610 0.00003 0.00191 0.00075 0.00266 -0.00344 D96 -0.00019 0.00001 -0.00032 0.00030 -0.00003 -0.00022 D97 3.14091 0.00001 -0.00012 0.00044 0.00032 3.14124 D98 0.00047 0.00000 -0.00017 -0.00010 -0.00027 0.00020 D99 -3.14105 0.00000 -0.00019 -0.00007 -0.00026 -3.14131 D100 -3.14094 -0.00001 -0.00067 -0.00006 -0.00073 3.14152 D101 0.00073 -0.00001 -0.00069 -0.00002 -0.00071 0.00001 D102 -0.00059 0.00001 -0.00016 0.00023 0.00006 -0.00053 D103 -3.14154 0.00000 -0.00016 0.00000 -0.00016 3.14149 D104 3.14093 0.00000 -0.00014 0.00020 0.00005 3.14098 D105 -0.00001 0.00000 -0.00014 -0.00003 -0.00017 -0.00018 D106 0.00033 0.00000 0.00025 -0.00009 0.00015 0.00048 D107 -3.14094 -0.00001 -0.00007 -0.00014 -0.00021 -3.14115 D108 3.14127 0.00001 0.00024 0.00013 0.00037 -3.14154 D109 0.00001 0.00000 -0.00007 0.00008 0.00001 0.00002 D110 0.00007 0.00000 0.00000 -0.00017 -0.00017 -0.00011 D111 -3.14104 -0.00001 -0.00021 -0.00031 -0.00052 -3.14156 D112 3.14133 0.00000 0.00032 -0.00012 0.00019 3.14152 D113 0.00023 -0.00001 0.00011 -0.00027 -0.00016 0.00007 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.042850 0.001800 NO RMS Displacement 0.007672 0.001200 NO Predicted change in Energy=-1.985477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138703 0.089949 0.118970 2 6 0 0.019082 0.012691 1.654868 3 6 0 1.516322 -0.075726 2.026789 4 6 0 2.320490 1.085772 1.424849 5 6 0 2.152159 1.189218 -0.094561 6 6 0 0.667105 1.250834 -0.484142 7 1 0 0.563218 1.253904 -1.574981 8 1 0 0.265457 2.209760 -0.126269 9 8 0 2.785325 0.019999 -0.645909 10 6 0 3.174838 -0.011785 -1.956242 11 6 0 3.747815 -1.221101 -2.379866 12 6 0 4.200805 -1.362181 -3.686780 13 6 0 4.090995 -0.304355 -4.595569 14 6 0 3.520512 0.893896 -4.172689 15 6 0 3.059389 1.051078 -2.861733 16 1 0 2.616695 1.994616 -2.564984 17 1 0 3.425106 1.725824 -4.865878 18 1 0 4.444131 -0.416274 -5.616453 19 1 0 4.643661 -2.304907 -3.997666 20 1 0 3.830228 -2.031701 -1.662260 21 1 0 2.680932 2.081934 -0.453363 22 1 0 1.987308 2.036212 1.864662 23 1 0 3.385541 0.978472 1.660050 24 1 0 1.929671 -1.023762 1.662588 25 1 0 1.628388 -0.080583 3.117745 26 1 0 -0.364778 0.957893 2.069210 27 6 0 -0.801288 -1.111979 2.264337 28 6 0 -0.547791 -2.456262 1.951106 29 6 0 -1.309163 -3.480949 2.513006 30 6 0 -2.343568 -3.182644 3.402610 31 6 0 -2.607609 -1.851252 3.724236 32 6 0 -1.842091 -0.829729 3.158696 33 1 0 -2.055501 0.205875 3.415650 34 1 0 -3.409578 -1.605040 4.415609 35 1 0 -2.936954 -3.980932 3.840434 36 1 0 -1.093973 -4.514951 2.255480 37 1 0 0.253516 -2.707439 1.260555 38 1 0 0.197788 -0.852701 -0.329806 39 1 0 -1.198601 0.199837 -0.140060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545913 0.000000 3 C 2.531073 1.545273 0.000000 4 C 2.957129 2.549684 1.535609 0.000000 5 C 2.549909 2.999122 2.550392 1.532202 0.000000 6 C 1.536465 2.555053 2.964069 2.530844 1.536540 7 H 2.171855 3.502659 3.955891 3.480698 2.172686 8 H 2.171885 2.839060 3.379906 2.809355 2.145263 9 O 3.023223 3.598017 2.960211 2.374865 1.439429 10 C 3.911062 4.795780 4.315009 3.655997 2.440110 11 C 4.802922 5.630699 5.070509 4.672770 3.684885 12 C 5.951785 6.921725 6.442538 5.971332 4.859077 13 C 6.346078 7.466522 7.108927 6.427485 5.123370 14 C 5.696887 6.855432 6.587144 5.727940 4.311697 15 C 4.476176 5.542689 5.248657 4.349938 2.915372 16 H 4.292270 5.336925 5.155727 4.102743 2.639593 17 H 6.342360 7.553539 7.375493 6.418963 4.967274 18 H 7.358921 8.522745 8.191899 7.506393 6.190480 19 H 6.749299 7.662188 7.144477 6.804226 5.800924 20 H 4.840103 5.450478 4.773792 4.639848 3.955744 21 H 3.499416 3.976411 3.487545 2.156372 1.097854 22 H 3.369763 2.830647 2.169884 1.098992 2.140824 23 H 3.947746 3.502257 2.177111 1.095977 2.155065 24 H 2.810921 2.173624 1.096482 2.158562 2.834493 25 H 3.484873 2.176826 1.096707 2.169167 3.493657 26 H 2.146595 1.101106 2.146789 2.764456 3.327219 27 C 2.546812 1.519652 2.549816 3.909008 4.425240 28 C 3.163426 2.550457 3.151704 4.588026 4.976344 29 C 4.455637 3.834861 4.451439 5.934088 6.371076 30 C 5.133574 4.341300 5.142428 6.624526 7.180177 31 C 4.781391 3.828325 4.800065 6.180570 6.817848 32 C 3.603785 2.536757 3.623350 4.899229 5.532979 33 H 3.815187 2.727925 3.842675 4.887414 5.567131 34 H 5.659745 4.689824 5.684166 7.001342 7.686509 35 H 6.184786 5.428064 6.194482 7.690726 8.253103 36 H 5.165493 4.700975 5.154867 6.611853 6.971198 37 H 3.046709 2.758542 3.017898 4.322942 4.541489 38 H 1.096913 2.172503 2.809940 3.367841 2.836254 39 H 1.096611 2.177049 3.484534 3.951939 3.494071 6 7 8 9 10 6 C 0.000000 7 H 1.095779 0.000000 8 H 1.099515 1.760991 0.000000 9 O 2.455194 2.706189 3.378581 0.000000 10 C 3.170175 2.927096 4.092500 1.367371 0.000000 11 C 4.381211 4.112803 5.382966 2.339514 1.403640 12 C 5.437993 4.953346 6.397106 3.627796 2.423002 13 C 5.571846 4.898708 6.397668 4.172504 2.809090 14 C 4.677041 3.952630 5.357275 3.707070 2.419170 15 C 3.378737 2.815624 4.078157 2.459291 1.401043 16 H 2.946865 2.396983 3.394397 2.758695 2.169732 17 H 5.199211 4.386698 5.716771 4.596444 3.398220 18 H 6.586789 5.846750 7.382378 5.258163 3.895108 19 H 6.387577 5.931657 7.385025 4.482507 3.403419 20 H 4.708327 4.634240 5.749509 2.516796 2.143833 21 H 2.178801 2.535424 2.440870 2.073535 2.624166 22 H 2.806534 3.804101 2.637934 3.317365 4.494867 23 H 3.472986 4.301953 3.800253 2.568341 3.755339 24 H 3.372878 4.187697 4.052811 2.674086 3.958594 25 H 3.958576 4.993708 4.198437 3.938745 5.304864 26 H 2.769513 3.772125 2.604706 4.263176 5.447331 27 C 3.910652 4.711650 4.229290 4.755492 5.901973 28 C 4.598800 5.237648 5.171906 4.897552 5.924592 29 C 5.939554 6.529647 6.467563 6.245015 7.219109 30 C 6.620175 7.273842 6.952555 7.276879 8.320123 31 C 6.169047 6.912152 6.290685 7.189123 8.311929 32 C 4.888259 5.703923 4.946842 6.050623 7.211185 33 H 4.869590 5.732579 4.684826 6.321742 7.500737 34 H 6.984477 7.735880 6.977624 8.163121 9.300186 35 H 7.685218 8.305506 8.019653 8.299350 9.311798 36 H 6.622024 7.120281 7.262404 6.635720 7.499323 37 H 4.345452 4.881437 5.109038 4.181338 5.113556 38 H 2.160773 2.474225 3.069964 2.748977 3.495033 39 H 2.168835 2.504807 2.486653 4.019937 4.740281 11 12 13 14 15 11 C 0.000000 12 C 1.390370 0.000000 13 C 2.422299 1.398910 0.000000 14 C 2.781922 2.405990 1.392869 0.000000 15 C 2.422586 2.794164 2.430555 1.398551 0.000000 16 H 3.413875 3.877618 3.403249 2.147833 1.083652 17 H 3.868948 3.395255 2.153626 1.087069 2.146072 18 H 3.407066 2.162773 1.086019 2.157330 3.414545 19 H 2.143467 1.086970 2.159893 3.394766 3.881095 20 H 1.085736 2.164317 3.414092 3.867466 3.396536 21 H 3.969848 4.962552 4.984026 3.993709 2.646911 22 H 5.632539 6.875111 7.185982 6.332867 4.945569 23 H 4.614140 5.893378 6.424646 5.834913 4.534112 24 H 4.436893 5.821367 6.659834 6.344969 5.103989 25 H 6.001373 7.386568 8.099982 7.594746 6.251606 26 H 6.438611 7.704460 8.115815 7.352610 6.003982 27 C 6.501913 7.778132 8.464337 8.008545 6.772019 28 C 6.223759 7.451975 8.307104 8.079326 6.962514 29 C 7.390544 8.560740 9.475457 9.336142 8.277157 30 C 8.624942 9.818470 10.661098 10.411088 9.292919 31 C 8.834510 10.075557 10.792745 10.365864 9.160424 32 C 7.878826 9.146619 9.777840 9.245409 7.987960 33 H 8.324828 9.593992 10.110360 9.441832 8.141377 34 H 9.876951 11.118705 11.796258 11.315020 10.092680 35 H 9.539127 10.698804 11.579095 11.387403 10.305159 36 H 7.468520 8.560671 9.568170 9.584907 8.626526 37 H 5.260418 6.470467 7.402381 7.291298 6.244409 38 H 4.115963 5.249094 5.801248 5.372043 4.268933 39 H 5.612738 6.646255 6.934378 6.246106 5.124704 16 17 18 19 20 16 H 0.000000 17 H 2.453547 0.000000 18 H 4.296904 2.488044 0.000000 19 H 4.964582 4.299473 2.495440 0.000000 20 H 4.301023 4.954421 4.315336 2.488058 0.000000 21 H 2.114401 4.488975 6.000618 5.971496 4.438953 22 H 4.474329 6.889395 8.247288 7.763273 5.690646 23 H 4.413002 6.568701 7.484212 6.661321 4.505178 24 H 5.239749 7.239987 7.725024 6.406679 3.960135 25 H 6.129976 8.380306 9.182991 8.041676 5.612790 26 H 5.607114 7.940301 9.169698 8.516883 6.360787 27 C 6.682506 8.761022 9.492381 8.383509 6.141254 28 C 7.086561 8.930007 9.292405 7.896959 5.692426 29 C 8.436833 10.196652 10.420208 8.899889 6.778385 30 C 9.328473 11.213320 11.621926 10.215472 8.068044 31 C 9.035394 11.089598 11.791297 10.602570 8.395990 32 C 7.785769 9.933177 10.802351 9.770089 7.540660 33 H 7.797243 10.046443 11.145008 10.302430 8.089112 34 H 9.899604 11.998064 12.795944 11.667375 9.462416 35 H 10.372057 12.200112 12.514789 11.032252 8.937220 36 H 8.909567 10.492048 10.461218 8.769639 6.764834 37 H 6.506050 8.200365 8.372810 6.861799 4.668227 38 H 4.353659 6.135171 6.794891 5.943726 4.044761 39 H 4.863946 6.785326 7.887389 7.435515 5.708413 21 22 23 24 25 21 H 0.000000 22 H 2.420009 0.000000 23 H 2.486085 1.765145 0.000000 24 H 3.832360 3.067181 2.475581 0.000000 25 H 4.305478 2.485933 2.516756 1.760068 0.000000 26 H 4.111349 2.595558 3.772629 3.058887 2.480034 27 C 5.450948 4.224585 4.718547 2.797860 2.774059 28 C 6.066411 5.159120 5.230029 2.876302 3.426463 29 C 7.460956 6.459577 6.531019 4.153435 4.534027 30 C 8.235891 6.954009 7.292057 5.094018 5.047808 31 C 7.803265 6.299497 6.941617 5.051935 4.631065 32 C 6.479389 4.955042 5.730939 4.062287 3.550650 33 H 6.397082 4.701065 5.769227 4.524029 3.706999 34 H 8.625252 6.992312 7.774399 6.035279 5.421210 35 H 9.314273 8.022348 8.326086 6.096877 6.047921 36 H 8.068868 7.250157 7.113246 4.656431 5.274312 37 H 5.636308 5.086572 4.853362 2.409543 3.498543 38 H 3.846213 4.045231 4.180250 2.645432 3.811612 39 H 4.323334 4.188221 4.986083 3.812193 4.322475 26 27 28 29 30 26 H 0.000000 27 C 2.124379 0.000000 28 C 3.421095 1.403378 0.000000 29 C 4.559839 2.435527 1.394777 0.000000 30 C 4.778871 2.821692 2.420601 1.396558 0.000000 31 C 3.957360 2.437340 2.784399 2.410177 1.394907 32 C 2.562230 1.401004 2.403975 2.780269 2.418095 33 H 2.288445 2.152977 3.391910 3.868392 3.400767 34 H 4.620067 3.416761 3.871457 3.398628 2.156705 35 H 5.843400 3.908458 3.406212 2.159109 1.086766 36 H 5.524350 3.415547 2.151548 1.087100 2.156950 37 H 3.804060 2.160019 1.087218 2.146838 3.399862 38 H 3.057779 2.791945 2.886148 4.154536 5.081147 39 H 2.480077 2.767643 3.442585 4.538631 5.030173 31 32 33 34 35 31 C 0.000000 32 C 1.396196 0.000000 33 H 2.152166 1.088138 0.000000 34 H 1.087092 2.153591 2.472418 0.000000 35 H 2.158126 3.404934 4.299623 2.489791 0.000000 36 H 3.397592 3.867343 4.955474 4.300670 2.488742 37 H 3.871539 3.394157 4.296905 4.958619 4.296121 38 H 5.030170 4.041198 4.497371 6.008166 6.083037 39 H 4.596200 3.515093 3.657512 5.375883 6.028685 36 37 38 39 36 H 0.000000 37 H 2.464285 0.000000 38 H 4.665235 2.443851 0.000000 39 H 5.289498 3.538732 1.758904 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.693216 -0.544630 -1.108435 2 6 0 1.753749 -0.965897 -0.065530 3 6 0 1.114626 -1.028305 1.339993 4 6 0 -0.113053 -1.950406 1.365092 5 6 0 -1.161003 -1.559032 0.318063 6 6 0 -0.536213 -1.465805 -1.082616 7 1 0 -1.282167 -1.117691 -1.805872 8 1 0 -0.248378 -2.481389 -1.390307 9 8 0 -1.687086 -0.286523 0.737484 10 6 0 -2.896347 0.155922 0.277448 11 6 0 -3.280336 1.426622 0.733605 12 6 0 -4.500638 1.970351 0.348445 13 6 0 -5.359769 1.261216 -0.497706 14 6 0 -4.975249 0.001190 -0.949992 15 6 0 -3.750706 -0.558936 -0.572240 16 1 0 -3.478918 -1.539638 -0.944609 17 1 0 -5.629266 -0.563236 -1.609843 18 1 0 -6.312143 1.687583 -0.798760 19 1 0 -4.783221 2.954804 0.712455 20 1 0 -2.605155 1.963266 1.393126 21 1 0 -1.971600 -2.299369 0.328768 22 1 0 0.194845 -2.985419 1.160811 23 1 0 -0.578884 -1.943341 2.357119 24 1 0 0.812168 -0.021223 1.650763 25 1 0 1.855979 -1.374913 2.070079 26 1 0 2.075679 -1.986876 -0.323203 27 6 0 2.988352 -0.080796 -0.106707 28 6 0 2.918442 1.288202 0.194009 29 6 0 4.056915 2.092753 0.149514 30 6 0 5.293354 1.544197 -0.197874 31 6 0 5.379174 0.184914 -0.499123 32 6 0 4.236161 -0.615551 -0.452859 33 1 0 4.312975 -1.674875 -0.689456 34 1 0 6.335447 -0.255062 -0.770662 35 1 0 6.180488 2.170968 -0.232679 36 1 0 3.978180 3.150710 0.386820 37 1 0 1.964381 1.732631 0.466576 38 1 0 0.374728 0.485813 -0.908509 39 1 0 1.137507 -0.546613 -2.111010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9198739 0.1625784 0.1504023 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1338.1918965636 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.60D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 -0.000013 -0.000117 Ang= 0.03 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) = -773.193064227 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0098 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 0.000070294 0.000041743 0.000010812 2 6 -0.000098074 -0.000004911 -0.000070995 3 6 0.000106063 0.000015624 -0.000016400 4 6 -0.000023104 -0.000032146 -0.000064170 5 6 -0.000082987 0.000248494 0.000193713 6 6 -0.000051139 -0.000074468 0.000019393 7 1 0.000022856 0.000001201 -0.000011639 8 1 -0.000009022 0.000023482 0.000014747 9 8 0.000063355 -0.000238597 -0.000137016 10 6 -0.000007253 0.000109997 0.000139132 11 6 0.000058747 -0.000098609 -0.000108887 12 6 -0.000036746 0.000011573 0.000056884 13 6 -0.000002905 0.000039323 0.000023433 14 6 0.000000931 -0.000045422 0.000000058 15 6 -0.000002352 0.000044160 -0.000048179 16 1 -0.000015804 -0.000003358 0.000003324 17 1 0.000008058 0.000029675 -0.000028029 18 1 -0.000000037 0.000010352 -0.000029048 19 1 0.000016226 -0.000015127 -0.000028219 20 1 -0.000020506 0.000008828 0.000038057 21 1 0.000016836 -0.000009780 0.000003585 22 1 -0.000005261 0.000012058 0.000015355 23 1 0.000026760 -0.000011431 0.000003095 24 1 -0.000013368 -0.000029249 -0.000008347 25 1 -0.000023891 -0.000001915 0.000038124 26 1 -0.000001279 0.000016349 0.000001048 27 6 0.000036950 0.000102161 -0.000003271 28 6 -0.000017010 -0.000094084 0.000006584 29 6 0.000016660 0.000032749 -0.000017137 30 6 0.000003133 0.000014766 0.000003466 31 6 0.000018575 -0.000008194 -0.000015894 32 6 -0.000000168 -0.000053206 0.000043521 33 1 -0.000009902 0.000023719 -0.000012176 34 1 -0.000017693 -0.000000769 0.000020566 35 1 -0.000014678 -0.000023423 0.000006170 36 1 0.000003961 -0.000027649 -0.000014011 37 1 0.000011218 -0.000009594 -0.000024158 38 1 0.000007736 -0.000009742 -0.000012672 39 1 -0.000035178 0.000005419 0.000009181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248494 RMS 0.000054684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240549 RMS 0.000026125 Search for a local minimum. Step number 10 out of a maximum of 234 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 6 7 8 9 10 DE= -3.10D-06 DEPred=-1.99D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 1.4270D+00 9.6661D-02 Trust test= 1.56D+00 RLast= 3.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00258 0.00446 0.00453 0.00557 Eigenvalues --- 0.01768 0.01791 0.02002 0.02462 0.02737 Eigenvalues --- 0.02772 0.02790 0.02815 0.02822 0.02834 Eigenvalues --- 0.02843 0.02845 0.02858 0.02863 0.02866 Eigenvalues --- 0.02867 0.02869 0.02872 0.02881 0.02883 Eigenvalues --- 0.03066 0.03610 0.03781 0.03857 0.04373 Eigenvalues --- 0.04724 0.04809 0.04875 0.05191 0.05421 Eigenvalues --- 0.05812 0.06396 0.06609 0.07869 0.08043 Eigenvalues --- 0.08178 0.08258 0.08311 0.08491 0.09456 Eigenvalues --- 0.12158 0.12855 0.15207 0.15906 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16009 0.16106 0.16127 0.18495 Eigenvalues --- 0.20840 0.21969 0.22001 0.22009 0.22044 Eigenvalues --- 0.23291 0.23532 0.25010 0.25156 0.27168 Eigenvalues --- 0.27405 0.27641 0.28611 0.28918 0.29050 Eigenvalues --- 0.30357 0.31507 0.31869 0.31893 0.31908 Eigenvalues --- 0.31950 0.31977 0.32049 0.32095 0.32427 Eigenvalues --- 0.32493 0.32644 0.33202 0.33209 0.33233 Eigenvalues --- 0.33249 0.33264 0.33279 0.33338 0.33439 Eigenvalues --- 0.34247 0.35118 0.45041 0.50254 0.50322 Eigenvalues --- 0.50356 0.50778 0.53375 0.55369 0.56048 Eigenvalues --- 0.56429 0.56572 0.56740 0.56872 0.56977 Eigenvalues --- 0.59688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.83961647D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16135 0.01007 -0.25293 0.06851 0.01301 Iteration 1 RMS(Cart)= 0.00365329 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92135 -0.00003 -0.00013 -0.00004 -0.00016 2.92119 R2 2.90350 -0.00004 -0.00002 -0.00006 -0.00009 2.90341 R3 2.07286 0.00002 0.00001 0.00000 0.00002 2.07288 R4 2.07229 0.00003 0.00005 0.00003 0.00008 2.07238 R5 2.92014 0.00005 0.00013 0.00014 0.00027 2.92041 R6 2.08079 0.00002 0.00000 0.00003 0.00003 2.08082 R7 2.87173 0.00000 0.00002 -0.00001 0.00000 2.87173 R8 2.90188 -0.00003 -0.00005 -0.00005 -0.00010 2.90178 R9 2.07205 0.00002 0.00006 0.00000 0.00006 2.07211 R10 2.07248 0.00003 0.00006 0.00003 0.00009 2.07257 R11 2.89544 -0.00007 0.00012 -0.00028 -0.00016 2.89529 R12 2.07679 0.00002 0.00002 0.00002 0.00004 2.07683 R13 2.07110 0.00003 0.00005 0.00002 0.00006 2.07116 R14 2.90364 0.00003 0.00014 0.00000 0.00014 2.90378 R15 2.72013 0.00024 -0.00025 0.00041 0.00016 2.72029 R16 2.07464 0.00000 0.00004 -0.00004 0.00000 2.07465 R17 2.07072 0.00001 0.00005 -0.00001 0.00004 2.07076 R18 2.07778 0.00003 0.00002 0.00003 0.00005 2.07784 R19 2.58396 -0.00002 0.00015 -0.00014 0.00001 2.58397 R20 2.65250 0.00010 -0.00009 0.00016 0.00007 2.65257 R21 2.64759 0.00006 0.00018 0.00002 0.00020 2.64778 R22 2.62742 -0.00003 0.00020 -0.00012 0.00009 2.62750 R23 2.05174 0.00002 0.00001 0.00003 0.00003 2.05178 R24 2.64356 0.00002 -0.00006 0.00003 -0.00003 2.64353 R25 2.05408 0.00003 0.00005 0.00002 0.00007 2.05415 R26 2.63214 -0.00002 0.00015 -0.00007 0.00008 2.63222 R27 2.05228 0.00003 0.00003 0.00002 0.00006 2.05233 R28 2.64288 0.00003 0.00001 0.00001 0.00001 2.64289 R29 2.05426 0.00004 0.00005 0.00003 0.00008 2.05434 R30 2.04781 0.00000 -0.00002 0.00000 -0.00002 2.04778 R31 2.65200 0.00009 0.00006 0.00010 0.00016 2.65216 R32 2.64751 0.00003 0.00012 -0.00003 0.00010 2.64761 R33 2.63575 -0.00002 0.00009 -0.00006 0.00003 2.63578 R34 2.05454 0.00002 0.00006 0.00000 0.00006 2.05461 R35 2.63911 0.00002 0.00005 -0.00001 0.00004 2.63915 R36 2.05432 0.00003 0.00004 0.00002 0.00006 2.05438 R37 2.63599 0.00000 0.00009 -0.00004 0.00006 2.63605 R38 2.05369 0.00003 0.00004 0.00002 0.00006 2.05375 R39 2.63843 0.00000 0.00006 -0.00003 0.00003 2.63846 R40 2.05431 0.00003 0.00004 0.00002 0.00006 2.05437 R41 2.05628 0.00003 0.00002 0.00003 0.00005 2.05633 A1 1.95435 0.00000 -0.00002 -0.00004 -0.00005 1.95430 A2 1.90945 0.00000 0.00010 0.00010 0.00019 1.90964 A3 1.91595 -0.00001 0.00001 -0.00008 -0.00007 1.91588 A4 1.90479 -0.00001 -0.00017 -0.00003 -0.00020 1.90459 A5 1.91608 0.00001 0.00001 0.00006 0.00007 1.91616 A6 1.86081 0.00000 0.00007 -0.00001 0.00006 1.86087 A7 1.91865 -0.00001 0.00001 0.00007 0.00008 1.91873 A8 1.87065 -0.00001 0.00001 0.00000 0.00001 1.87066 A9 1.96097 0.00005 0.00041 0.00024 0.00065 1.96162 A10 1.87164 0.00001 0.00016 -0.00013 0.00003 1.87167 A11 1.96512 -0.00006 -0.00067 -0.00020 -0.00087 1.96426 A12 1.87149 0.00001 0.00009 0.00001 0.00010 1.87159 A13 1.94957 0.00000 0.00022 -0.00004 0.00018 1.94974 A14 1.91218 -0.00002 -0.00024 -0.00010 -0.00034 1.91183 A15 1.91631 -0.00001 -0.00011 -0.00014 -0.00026 1.91606 A16 1.90324 0.00002 0.00020 0.00010 0.00030 1.90355 A17 1.91747 0.00000 -0.00004 0.00012 0.00009 1.91756 A18 1.86300 0.00001 -0.00005 0.00007 0.00003 1.86303 A19 1.96303 0.00000 -0.00002 -0.00005 -0.00007 1.96296 A20 1.91612 0.00000 -0.00008 0.00010 0.00002 1.91614 A21 1.92915 0.00000 -0.00004 0.00002 -0.00003 1.92912 A22 1.88090 -0.00001 0.00007 -0.00004 0.00003 1.88093 A23 1.90306 0.00001 0.00001 -0.00003 -0.00002 1.90304 A24 1.86858 0.00000 0.00007 0.00001 0.00008 1.86866 A25 1.93940 0.00002 -0.00012 0.00009 -0.00003 1.93938 A26 1.85112 -0.00001 0.00017 -0.00024 -0.00007 1.85105 A27 1.90295 -0.00001 -0.00009 0.00016 0.00006 1.90301 A28 1.93970 -0.00002 -0.00001 -0.00027 -0.00028 1.93942 A29 1.92840 0.00001 -0.00008 0.00023 0.00015 1.92855 A30 1.90018 0.00001 0.00014 0.00003 0.00017 1.90034 A31 1.95742 0.00000 -0.00009 0.00000 -0.00009 1.95732 A32 1.92107 0.00001 -0.00008 0.00009 0.00000 1.92108 A33 1.91729 0.00000 0.00010 0.00003 0.00013 1.91742 A34 1.92212 -0.00001 0.00004 -0.00024 -0.00020 1.92192 A35 1.88126 0.00000 -0.00003 0.00009 0.00006 1.88133 A36 1.86183 0.00000 0.00007 0.00005 0.00011 1.86194 A37 2.10742 0.00009 0.00034 0.00000 0.00035 2.10777 A38 2.01034 -0.00007 -0.00007 -0.00016 -0.00024 2.01010 A39 2.18736 0.00009 0.00000 0.00022 0.00022 2.18758 A40 2.08539 -0.00003 0.00007 -0.00005 0.00003 2.08541 A41 2.09914 0.00001 -0.00007 0.00005 -0.00002 2.09913 A42 2.06547 -0.00005 0.00007 -0.00022 -0.00016 2.06531 A43 2.11856 0.00004 0.00000 0.00017 0.00017 2.11874 A44 2.10406 0.00000 0.00003 -0.00004 -0.00001 2.10404 A45 2.08241 0.00002 -0.00003 0.00008 0.00005 2.08247 A46 2.09672 -0.00002 0.00000 -0.00005 -0.00004 2.09667 A47 2.07766 0.00002 0.00002 0.00003 0.00005 2.07771 A48 2.10276 0.00000 0.00002 0.00002 0.00004 2.10280 A49 2.10276 -0.00002 -0.00005 -0.00005 -0.00009 2.10267 A50 2.11334 0.00001 -0.00002 0.00005 0.00002 2.11336 A51 2.09522 -0.00002 -0.00005 -0.00007 -0.00011 2.09510 A52 2.07462 0.00001 0.00007 0.00002 0.00009 2.07471 A53 2.08678 -0.00001 -0.00003 -0.00004 -0.00007 2.08671 A54 2.11439 0.00000 -0.00009 0.00004 -0.00006 2.11433 A55 2.08202 0.00001 0.00013 0.00000 0.00013 2.08215 A56 2.11986 0.00000 -0.00009 0.00004 -0.00005 2.11981 A57 2.10362 0.00002 0.00008 0.00003 0.00012 2.10374 A58 2.05970 -0.00003 0.00001 -0.00007 -0.00007 2.05963 A59 2.11204 0.00000 -0.00001 0.00002 0.00002 2.11206 A60 2.09001 0.00000 -0.00001 0.00002 0.00001 2.09002 A61 2.08114 0.00000 0.00002 -0.00004 -0.00003 2.08111 A62 2.09904 0.00001 0.00000 0.00001 0.00001 2.09905 A63 2.08896 0.00000 -0.00002 0.00000 -0.00002 2.08894 A64 2.09519 0.00000 0.00002 -0.00001 0.00001 2.09520 A65 2.08398 0.00000 0.00002 -0.00002 0.00000 2.08398 A66 2.09919 0.00000 0.00000 0.00001 0.00001 2.09920 A67 2.10002 0.00000 -0.00002 0.00001 -0.00001 2.10001 A68 2.09573 0.00000 -0.00001 0.00001 0.00000 2.09573 A69 2.09723 0.00000 -0.00002 0.00000 -0.00002 2.09721 A70 2.09023 0.00000 0.00003 -0.00001 0.00002 2.09025 A71 2.11589 0.00001 -0.00001 0.00004 0.00004 2.11593 A72 2.08080 -0.00001 -0.00003 -0.00005 -0.00008 2.08072 A73 2.08649 0.00000 0.00003 0.00001 0.00004 2.08654 D1 -0.96278 -0.00001 0.00006 0.00012 0.00018 -0.96259 D2 1.06588 0.00000 0.00027 0.00000 0.00027 1.06615 D3 3.11733 0.00003 0.00062 0.00015 0.00077 3.11810 D4 1.15128 -0.00002 -0.00009 0.00012 0.00003 1.15131 D5 -3.10325 -0.00001 0.00012 0.00000 0.00012 -3.10313 D6 -1.05180 0.00002 0.00046 0.00015 0.00061 -1.05119 D7 -3.09566 -0.00002 0.00006 0.00012 0.00017 -3.09548 D8 -1.06700 -0.00001 0.00026 0.00000 0.00026 -1.06674 D9 0.98445 0.00002 0.00061 0.00015 0.00076 0.98521 D10 0.95849 0.00000 0.00041 -0.00013 0.00028 0.95877 D11 3.10487 -0.00001 0.00034 -0.00038 -0.00004 3.10483 D12 -1.13324 0.00000 0.00043 -0.00025 0.00018 -1.13306 D13 -1.15826 0.00000 0.00041 -0.00020 0.00021 -1.15805 D14 0.98812 -0.00001 0.00034 -0.00045 -0.00011 0.98801 D15 3.03320 0.00000 0.00043 -0.00033 0.00011 3.03331 D16 3.09129 0.00000 0.00042 -0.00020 0.00021 3.09150 D17 -1.04552 -0.00001 0.00035 -0.00046 -0.00011 -1.04562 D18 0.99956 0.00000 0.00044 -0.00033 0.00011 0.99967 D19 0.96154 0.00000 -0.00036 -0.00004 -0.00041 0.96114 D20 -1.14929 -0.00001 -0.00060 -0.00007 -0.00067 -1.14996 D21 3.09321 0.00000 -0.00034 -0.00001 -0.00036 3.09285 D22 -1.06649 0.00001 -0.00047 -0.00001 -0.00048 -1.06697 D23 3.10587 -0.00001 -0.00071 -0.00004 -0.00074 3.10512 D24 1.06518 0.00001 -0.00045 0.00002 -0.00043 1.06475 D25 -3.12091 0.00002 -0.00031 0.00017 -0.00013 -3.12104 D26 1.05144 0.00001 -0.00055 0.00015 -0.00040 1.05104 D27 -0.98925 0.00002 -0.00029 0.00020 -0.00008 -0.98933 D28 1.10554 -0.00001 -0.00328 -0.00123 -0.00451 1.10103 D29 -2.03286 -0.00003 -0.00409 -0.00158 -0.00568 -2.03854 D30 -1.07219 0.00000 -0.00310 -0.00135 -0.00446 -1.07664 D31 2.07260 -0.00001 -0.00392 -0.00171 -0.00562 2.06698 D32 -3.12670 0.00001 -0.00298 -0.00108 -0.00407 -3.13077 D33 0.01809 0.00000 -0.00380 -0.00144 -0.00524 0.01285 D34 -0.96294 0.00001 0.00033 -0.00001 0.00031 -0.96263 D35 1.13118 0.00001 0.00035 -0.00003 0.00032 1.13150 D36 -3.09453 0.00001 0.00036 0.00005 0.00041 -3.09412 D37 1.15308 0.00000 0.00031 -0.00011 0.00020 1.15328 D38 -3.03598 -0.00001 0.00033 -0.00012 0.00021 -3.03577 D39 -0.97851 0.00000 0.00034 -0.00004 0.00030 -0.97821 D40 -3.09394 0.00002 0.00035 0.00011 0.00046 -3.09348 D41 -0.99981 0.00001 0.00037 0.00009 0.00046 -0.99935 D42 1.05766 0.00002 0.00038 0.00017 0.00055 1.05821 D43 0.93171 -0.00001 0.00002 0.00012 0.00014 0.93185 D44 -1.17831 0.00001 -0.00001 0.00055 0.00054 -1.17777 D45 3.06130 0.00001 -0.00022 0.00057 0.00035 3.06165 D46 -1.18269 -0.00001 0.00008 0.00006 0.00014 -1.18255 D47 2.99048 0.00001 0.00005 0.00048 0.00053 2.99102 D48 0.94690 0.00001 -0.00016 0.00051 0.00035 0.94725 D49 3.07800 -0.00001 -0.00004 0.00009 0.00004 3.07804 D50 0.96799 0.00001 -0.00007 0.00051 0.00044 0.96843 D51 -1.07559 0.00001 -0.00028 0.00054 0.00026 -1.07534 D52 -0.92712 0.00000 -0.00041 -0.00007 -0.00048 -0.92760 D53 -3.07291 0.00000 -0.00027 0.00000 -0.00027 -3.07318 D54 1.18550 0.00001 -0.00036 0.00002 -0.00034 1.18516 D55 1.12993 -0.00001 -0.00028 -0.00049 -0.00077 1.12916 D56 -1.01586 -0.00001 -0.00014 -0.00042 -0.00056 -1.01642 D57 -3.04064 -0.00001 -0.00023 -0.00040 -0.00063 -3.04127 D58 -3.04184 -0.00001 -0.00016 -0.00048 -0.00064 -3.04248 D59 1.09556 -0.00001 -0.00002 -0.00042 -0.00044 1.09512 D60 -0.92923 0.00000 -0.00011 -0.00039 -0.00050 -0.92973 D61 -2.79215 0.00001 -0.00052 0.00216 0.00164 -2.79051 D62 1.38121 0.00001 -0.00048 0.00235 0.00188 1.38309 D63 -0.74672 0.00000 -0.00047 0.00223 0.00176 -0.74496 D64 -3.11356 -0.00001 0.00065 -0.00330 -0.00266 -3.11622 D65 0.04374 -0.00002 0.00042 -0.00376 -0.00333 0.04040 D66 -3.12373 -0.00001 -0.00019 -0.00025 -0.00044 -3.12417 D67 0.01229 -0.00001 -0.00017 -0.00028 -0.00045 0.01184 D68 0.00314 0.00001 0.00002 0.00017 0.00020 0.00334 D69 3.13916 0.00001 0.00004 0.00015 0.00019 3.13935 D70 3.12143 0.00001 0.00019 0.00026 0.00045 3.12188 D71 -0.02207 0.00000 0.00017 0.00007 0.00025 -0.02183 D72 -0.00384 -0.00001 -0.00005 -0.00021 -0.00025 -0.00409 D73 3.13585 -0.00001 -0.00006 -0.00040 -0.00046 3.13539 D74 -0.00110 0.00000 0.00002 0.00000 0.00002 -0.00107 D75 3.13956 0.00000 0.00000 -0.00009 -0.00009 3.13947 D76 -3.13694 0.00000 0.00001 0.00003 0.00004 -3.13691 D77 0.00372 0.00000 -0.00001 -0.00006 -0.00008 0.00364 D78 -0.00024 -0.00001 -0.00004 -0.00015 -0.00019 -0.00043 D79 -3.14030 0.00000 0.00003 -0.00001 0.00002 -3.14028 D80 -3.14089 0.00000 -0.00002 -0.00005 -0.00007 -3.14097 D81 0.00224 0.00000 0.00005 0.00008 0.00013 0.00237 D82 -0.00049 0.00001 0.00001 0.00011 0.00013 -0.00036 D83 -3.13926 0.00000 0.00007 0.00007 0.00014 -3.13912 D84 3.13957 0.00000 -0.00006 -0.00002 -0.00008 3.13949 D85 0.00080 0.00000 0.00000 -0.00007 -0.00007 0.00073 D86 0.00254 0.00000 0.00003 0.00006 0.00009 0.00264 D87 -3.13718 0.00001 0.00004 0.00025 0.00029 -3.13689 D88 3.14135 0.00000 -0.00003 0.00011 0.00008 3.14143 D89 0.00163 0.00001 -0.00001 0.00030 0.00028 0.00191 D90 -3.13831 -0.00001 -0.00071 -0.00034 -0.00105 -3.13936 D91 0.00356 -0.00001 -0.00056 -0.00040 -0.00096 0.00260 D92 0.00017 0.00000 0.00008 0.00001 0.00009 0.00025 D93 -3.14115 0.00000 0.00023 -0.00005 0.00018 -3.14097 D94 3.13829 0.00001 0.00077 0.00038 0.00115 3.13944 D95 -0.00344 0.00002 0.00090 0.00047 0.00137 -0.00207 D96 -0.00022 0.00000 -0.00001 0.00003 0.00002 -0.00019 D97 3.14124 0.00001 0.00012 0.00013 0.00024 3.14148 D98 0.00020 0.00000 -0.00009 -0.00007 -0.00016 0.00005 D99 -3.14131 0.00000 -0.00007 -0.00003 -0.00010 -3.14141 D100 3.14152 0.00000 -0.00024 -0.00002 -0.00025 3.14127 D101 0.00001 0.00000 -0.00022 0.00002 -0.00020 -0.00019 D102 -0.00053 0.00000 0.00003 0.00009 0.00012 -0.00041 D103 3.14149 0.00000 -0.00006 0.00007 0.00001 3.14150 D104 3.14098 0.00000 0.00001 0.00005 0.00006 3.14105 D105 -0.00018 0.00000 -0.00007 0.00003 -0.00004 -0.00023 D106 0.00048 0.00000 0.00004 -0.00005 -0.00001 0.00047 D107 -3.14115 0.00000 -0.00008 0.00000 -0.00008 -3.14123 D108 -3.14154 0.00000 0.00012 -0.00002 0.00010 -3.14144 D109 0.00002 0.00000 0.00001 0.00002 0.00003 0.00005 D110 -0.00011 0.00000 -0.00005 -0.00002 -0.00006 -0.00017 D111 -3.14156 -0.00001 -0.00017 -0.00011 -0.00028 3.14134 D112 3.14152 0.00000 0.00007 -0.00006 0.00001 3.14153 D113 0.00007 -0.00001 -0.00006 -0.00016 -0.00021 -0.00014 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.018712 0.001800 NO RMS Displacement 0.003654 0.001200 NO Predicted change in Energy=-4.999185D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140277 0.091444 0.117803 2 6 0 0.017210 0.013500 1.653610 3 6 0 1.514475 -0.075272 2.025925 4 6 0 2.319246 1.085930 1.424357 5 6 0 2.151068 1.189722 -0.094963 6 6 0 0.665990 1.252322 -0.484591 7 1 0 0.562361 1.255907 -1.575472 8 1 0 0.264765 2.211294 -0.126280 9 8 0 2.783125 0.019824 -0.646369 10 6 0 3.174577 -0.012024 -1.956128 11 6 0 3.749134 -1.221154 -2.378266 12 6 0 4.203774 -1.362711 -3.684603 13 6 0 4.094093 -0.305587 -4.594199 14 6 0 3.521866 0.892428 -4.172874 15 6 0 3.058996 1.050135 -2.862590 16 1 0 2.614727 1.993295 -2.567040 17 1 0 3.426487 1.723710 -4.866908 18 1 0 4.448486 -0.417829 -5.614645 19 1 0 4.647929 -2.305235 -3.994382 20 1 0 3.831371 -2.031098 -1.659874 21 1 0 2.680579 2.082036 -0.453686 22 1 0 1.986499 2.036459 1.864354 23 1 0 3.384259 0.977973 1.659583 24 1 0 1.927313 -1.023624 1.661874 25 1 0 1.625998 -0.080231 3.116983 26 1 0 -0.366700 0.958540 2.068316 27 6 0 -0.802443 -1.111603 2.263248 28 6 0 -0.551713 -2.455502 1.945805 29 6 0 -1.311556 -3.480728 2.508830 30 6 0 -2.341512 -3.183454 3.403957 31 6 0 -2.602753 -1.852519 3.729864 32 6 0 -1.838877 -0.830430 3.163083 33 1 0 -2.050215 0.204845 3.423172 34 1 0 -3.401314 -1.607129 4.425510 35 1 0 -2.933712 -3.982176 3.842671 36 1 0 -1.098609 -4.514367 2.247880 37 1 0 0.246277 -2.705936 1.251105 38 1 0 0.196112 -0.850996 -0.331517 39 1 0 -1.200157 0.201754 -0.141306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545826 0.000000 3 C 2.531191 1.545414 0.000000 4 C 2.957252 2.549909 1.535555 0.000000 5 C 2.549853 2.999059 2.550221 1.532119 0.000000 6 C 1.536420 2.554897 2.963971 2.530815 1.536615 7 H 2.171833 3.502532 3.955833 3.480590 2.172620 8 H 2.171958 2.838941 3.379666 2.809236 2.145397 9 O 3.022477 3.597253 2.959674 2.374799 1.439515 10 C 3.911542 4.795813 4.314706 3.655786 2.440430 11 C 4.804247 5.630954 5.069876 4.671954 3.685052 12 C 5.953456 6.922268 6.442046 5.970658 4.859427 13 C 6.347479 7.467122 7.108693 6.427240 5.123907 14 C 5.697611 6.855876 6.587197 5.728239 4.312404 15 C 4.476291 5.542845 5.248777 4.350451 2.916089 16 H 4.291325 5.336719 5.156050 4.103885 2.640431 17 H 6.342984 7.554147 7.375858 6.419716 4.968229 18 H 7.360507 8.523484 8.191708 7.506164 6.191061 19 H 6.751375 7.662892 7.143905 6.803345 5.801251 20 H 4.841416 5.450448 4.772670 4.638412 3.955508 21 H 3.499469 3.976565 3.487441 2.156347 1.097856 22 H 3.369971 2.831056 2.169866 1.099010 2.140787 23 H 3.947832 3.502466 2.177068 1.096010 2.155001 24 H 2.811132 2.173520 1.096513 2.158760 2.834686 25 H 3.484865 2.176798 1.096754 2.169219 3.493577 26 H 2.146537 1.101121 2.146947 2.764998 3.327518 27 C 2.547296 1.519653 2.549199 3.908687 4.424984 28 C 3.161930 2.550495 3.152943 4.588688 4.975683 29 C 4.455257 3.834925 4.451605 5.934069 6.370448 30 C 5.135095 4.341406 5.140857 6.623377 7.179860 31 C 4.784324 3.828454 4.797247 6.178667 6.817870 32 C 3.606774 2.536885 3.620547 4.897509 5.533131 33 H 3.819187 2.728042 3.838982 4.885056 5.567589 34 H 5.663554 4.690008 5.680631 6.998878 7.686742 35 H 6.186460 5.428200 6.192805 7.689442 8.252786 36 H 5.164215 4.701042 5.155874 6.612356 6.970362 37 H 3.042882 2.758589 3.021434 4.324981 4.540515 38 H 1.096923 2.172577 2.810225 3.367860 2.835903 39 H 1.096654 2.176957 3.484661 3.952122 3.494129 6 7 8 9 10 6 C 0.000000 7 H 1.095798 0.000000 8 H 1.099543 1.761103 0.000000 9 O 2.455093 2.706090 3.378634 0.000000 10 C 3.171277 2.928518 4.093714 1.367376 0.000000 11 C 4.382905 4.115316 5.384604 2.339373 1.403677 12 C 5.440073 4.956358 6.399294 3.627743 2.423062 13 C 5.573854 4.901439 6.400058 4.172517 2.809112 14 C 4.678566 3.954400 5.359387 3.707211 2.419216 15 C 3.379680 2.816416 4.079634 2.459528 1.401147 16 H 2.946729 2.395653 3.395167 2.758972 2.169782 17 H 5.200697 4.388121 5.719072 4.596748 3.398363 18 H 6.588940 5.849639 7.384982 5.258206 3.895159 19 H 6.389889 5.935042 7.387380 4.482476 3.403537 20 H 4.709753 4.636588 5.750694 2.516405 2.143783 21 H 2.178978 2.535298 2.441323 2.073731 2.624205 22 H 2.806449 3.803923 2.637718 3.317402 4.494874 23 H 3.473000 4.301852 3.800214 2.568428 3.754653 24 H 3.373156 4.188050 4.052931 2.673796 3.958402 25 H 3.958365 4.993568 4.197952 3.938499 5.304640 26 H 2.769492 3.772104 2.604686 4.262874 5.447824 27 C 3.910889 4.712066 4.229706 4.754187 5.901602 28 C 4.597563 5.235944 5.170992 4.895687 5.922914 29 C 5.939109 6.529073 6.467434 6.243041 7.217558 30 C 6.621328 7.275653 6.954032 7.275166 8.319599 31 C 6.171414 6.915696 6.293415 7.187820 8.312369 32 C 4.890577 5.707246 4.949475 6.049608 7.211854 33 H 4.872945 5.737311 4.688665 6.321121 7.502157 34 H 6.987740 7.740768 6.981352 8.161998 9.301183 35 H 7.686548 8.307606 8.021340 8.297572 9.311250 36 H 6.620794 7.118491 7.261538 6.633508 7.496993 37 H 4.342419 4.877053 5.106532 4.179207 5.110621 38 H 2.160594 2.473985 3.069928 2.747744 3.494924 39 H 2.168881 2.504903 2.486860 4.019293 4.741052 11 12 13 14 15 11 C 0.000000 12 C 1.390415 0.000000 13 C 2.422317 1.398895 0.000000 14 C 2.781995 2.406047 1.392910 0.000000 15 C 2.422728 2.794288 2.430613 1.398558 0.000000 16 H 3.413971 3.877731 3.403345 2.147909 1.083641 17 H 3.869065 3.395293 2.153628 1.087111 2.146170 18 H 3.407135 2.162810 1.086049 2.157337 3.414587 19 H 2.143572 1.087009 2.159886 3.394838 3.881259 20 H 1.085753 2.164475 3.414187 3.867553 3.396628 21 H 3.969493 4.962382 4.984237 3.994408 2.647799 22 H 5.631940 6.874707 7.186101 6.333583 4.946421 23 H 4.612322 5.891581 6.423486 5.834706 4.534429 24 H 4.436303 5.820831 6.659502 6.344930 5.104112 25 H 6.000598 7.385882 8.099667 7.594893 6.251920 26 H 6.439195 7.705421 8.117006 7.353758 6.004799 27 C 6.501731 7.778316 8.464651 8.008711 6.771856 28 C 6.222418 7.450527 8.305257 8.077184 6.960415 29 C 7.389179 8.559409 9.473942 9.334432 8.275421 30 C 8.624424 9.818532 10.661596 10.411550 9.292921 31 C 8.834837 10.076857 10.794942 10.368170 9.161946 32 C 7.879409 9.148102 9.780134 9.247814 7.989645 33 H 8.326020 9.596358 10.113917 9.445675 8.144284 34 H 9.877715 11.120748 11.799588 11.318587 10.095200 35 H 9.538539 10.698839 11.579642 11.387941 10.305203 36 H 7.466398 8.558187 9.565147 9.581665 8.623588 37 H 5.258033 6.467399 7.398306 7.286785 6.240347 38 H 4.117058 5.250371 5.801912 5.371795 4.268107 39 H 5.614635 6.648682 6.936478 6.247244 5.124989 16 17 18 19 20 16 H 0.000000 17 H 2.453777 0.000000 18 H 4.296986 2.487927 0.000000 19 H 4.964734 4.299490 2.495462 0.000000 20 H 4.301037 4.954551 4.315516 2.488342 0.000000 21 H 2.116242 4.490135 6.000860 5.971193 4.438140 22 H 4.475912 6.890665 8.247444 7.762623 5.689355 23 H 4.414453 6.569093 7.482996 6.659102 4.502578 24 H 5.240044 7.240191 7.724703 6.406053 3.959098 25 H 6.130679 8.380840 9.182687 8.040785 5.611410 26 H 5.607687 7.941730 9.171057 8.517924 6.360907 27 C 6.682000 8.761391 9.492880 8.383869 6.140733 28 C 7.084061 8.927763 9.290560 7.895865 5.691438 29 C 8.434755 10.194937 10.418746 8.898821 6.777110 30 C 9.328229 11.214155 11.622734 10.215625 8.066896 31 C 9.036780 11.092594 11.793988 10.603836 8.395185 32 C 7.787318 9.936219 10.805077 9.771541 7.540175 33 H 7.800185 10.051202 11.149125 10.304647 8.088873 34 H 9.902099 12.002599 12.799942 11.669287 9.461680 35 H 10.371877 12.201067 12.515679 11.032353 8.935942 36 H 8.906290 10.488580 10.458068 8.767486 6.763274 37 H 6.501581 8.195461 8.368543 6.859318 4.667130 38 H 4.351696 6.134673 6.795716 5.945593 4.046268 39 H 4.862833 6.786273 7.889771 7.438501 5.710337 21 22 23 24 25 21 H 0.000000 22 H 2.420151 0.000000 23 H 2.485965 1.765236 0.000000 24 H 3.832509 3.067346 2.475700 0.000000 25 H 4.305487 2.485844 2.517001 1.760149 0.000000 26 H 4.112012 2.596354 3.773212 3.058866 2.479838 27 C 5.450917 4.224643 4.717967 2.796598 2.773071 28 C 6.065848 5.160123 5.230923 2.876884 3.428702 29 C 7.460428 6.460021 6.530844 4.152706 4.534585 30 C 8.235787 6.953385 7.290047 5.091423 5.045145 31 C 7.803615 6.298056 6.938448 5.048282 4.625901 32 C 6.479888 4.953711 5.728175 4.058958 3.545460 33 H 6.397991 4.698914 5.765543 4.520181 3.699942 34 H 8.625886 6.990264 7.770271 6.030955 5.414566 35 H 9.314162 8.021608 8.323804 6.094134 6.045060 36 H 8.068039 7.251091 7.113930 4.656704 5.276399 37 H 5.635318 5.088689 4.856436 2.413459 3.504205 38 H 3.845800 4.045336 4.180179 2.645840 3.811930 39 H 4.323557 4.188507 4.986240 3.812359 4.322398 26 27 28 29 30 26 H 0.000000 27 C 2.124467 0.000000 28 C 3.421246 1.403461 0.000000 29 C 4.560033 2.435623 1.394793 0.000000 30 C 4.779115 2.821794 2.420641 1.396579 0.000000 31 C 3.957616 2.437424 2.784461 2.410224 1.394938 32 C 2.562467 1.401055 2.404042 2.780323 2.418137 33 H 2.288650 2.152996 3.391986 3.868473 3.400852 34 H 4.620379 3.416877 3.871550 3.398694 2.156746 35 H 5.843677 3.908590 3.406281 2.159160 1.086797 36 H 5.524549 3.415664 2.151574 1.087130 2.157001 37 H 3.804202 2.160127 1.087251 2.146863 3.399919 38 H 3.057839 2.792461 2.884420 4.154049 5.082683 39 H 2.479880 2.768567 3.440570 4.538315 5.033013 31 32 33 34 35 31 C 0.000000 32 C 1.396214 0.000000 33 H 2.152232 1.088165 0.000000 34 H 1.087124 2.153646 2.472528 0.000000 35 H 2.158171 3.404998 4.299731 2.489820 0.000000 36 H 3.397671 3.867427 4.955586 4.300762 2.488812 37 H 3.871633 3.394268 4.297022 4.958744 4.296200 38 H 5.033042 4.043988 4.500942 6.011865 6.084729 39 H 4.601442 3.520278 3.664440 5.382654 6.031795 36 37 38 39 36 H 0.000000 37 H 2.464286 0.000000 38 H 4.663677 2.438854 0.000000 39 H 5.287752 3.533502 1.758985 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.693043 -0.546223 -1.110320 2 6 0 1.753881 -0.966100 -0.067294 3 6 0 1.115089 -1.027595 1.338575 4 6 0 -0.112510 -1.949679 1.364905 5 6 0 -1.160590 -1.559370 0.317730 6 6 0 -0.536028 -1.467763 -1.083239 7 1 0 -1.282321 -1.120618 -1.806642 8 1 0 -0.248013 -2.483674 -1.389781 9 8 0 -1.686024 -0.286010 0.735675 10 6 0 -2.896097 0.155877 0.277226 11 6 0 -3.280178 1.426105 0.734735 12 6 0 -4.501026 1.969712 0.350969 13 6 0 -5.360562 1.260926 -0.495037 14 6 0 -4.975886 0.001446 -0.948838 15 6 0 -3.750818 -0.558576 -0.572611 16 1 0 -3.478718 -1.538681 -0.946283 17 1 0 -5.630308 -0.562543 -1.608731 18 1 0 -6.313361 1.687154 -0.795046 19 1 0 -4.783775 2.953765 0.716044 20 1 0 -2.604542 1.962327 1.394160 21 1 0 -1.971405 -2.299456 0.329533 22 1 0 0.195362 -2.984918 1.161636 23 1 0 -0.578169 -1.941503 2.357041 24 1 0 0.813011 -0.020116 1.648535 25 1 0 1.856904 -1.373634 2.068532 26 1 0 2.076281 -1.987146 -0.324180 27 6 0 2.988159 -0.080531 -0.108178 28 6 0 2.916589 1.289657 0.187058 29 6 0 4.054974 2.094444 0.144116 30 6 0 5.293054 1.544975 -0.195996 31 6 0 5.380582 0.184549 -0.491687 32 6 0 4.237634 -0.616137 -0.447140 33 1 0 4.315692 -1.676309 -0.679616 34 1 0 6.338154 -0.256111 -0.757608 35 1 0 6.180136 2.171939 -0.229583 36 1 0 3.974880 3.153314 0.376992 37 1 0 1.961282 1.734803 0.454166 38 1 0 0.374036 0.484268 -0.911420 39 1 0 1.137190 -0.549085 -2.113004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9200677 0.1625859 0.1503875 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1338.1779047263 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.60D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 -0.000008 -0.000056 Ang= 0.02 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) = -773.193065204 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0098 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 0.000026178 0.000012689 0.000007247 2 6 -0.000046320 -0.000007636 -0.000025553 3 6 0.000048939 -0.000006225 0.000013111 4 6 0.000004819 -0.000028721 -0.000037938 5 6 -0.000125503 0.000200292 0.000131653 6 6 0.000000063 -0.000036644 -0.000003488 7 1 0.000004801 0.000007172 0.000002202 8 1 -0.000004717 0.000006692 0.000004414 9 8 0.000101267 -0.000175902 -0.000131685 10 6 -0.000049191 0.000108014 0.000091409 11 6 0.000063572 -0.000063499 -0.000133696 12 6 -0.000027855 -0.000010561 0.000089260 13 6 -0.000022615 0.000068329 0.000006661 14 6 0.000014564 -0.000047094 -0.000014663 15 6 0.000013205 -0.000025018 0.000018823 16 1 -0.000010778 0.000012717 0.000011176 17 1 0.000003660 0.000013122 -0.000001858 18 1 -0.000001603 0.000008147 -0.000007231 19 1 0.000002684 0.000004396 -0.000015651 20 1 -0.000013470 0.000009331 0.000017136 21 1 0.000016634 -0.000021901 -0.000024429 22 1 0.000002390 0.000002604 0.000012765 23 1 0.000007584 -0.000001589 0.000006403 24 1 -0.000003882 -0.000001790 -0.000002610 25 1 -0.000011244 -0.000003565 0.000005443 26 1 0.000000646 0.000005156 0.000003820 27 6 -0.000001625 0.000043260 0.000011532 28 6 -0.000022084 -0.000053243 0.000015605 29 6 0.000016946 0.000035625 -0.000016357 30 6 -0.000000911 0.000021817 0.000000526 31 6 0.000017534 -0.000020256 -0.000018182 32 6 0.000016609 -0.000039827 0.000001850 33 1 -0.000004538 0.000003838 -0.000003136 34 1 -0.000001626 -0.000002949 0.000004807 35 1 -0.000001459 -0.000008699 -0.000001584 36 1 -0.000000834 -0.000008345 -0.000007449 37 1 -0.000001063 -0.000003257 -0.000011448 38 1 -0.000002737 0.000001340 -0.000003919 39 1 -0.000008040 0.000002177 0.000005036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200292 RMS 0.000043650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188027 RMS 0.000017616 Search for a local minimum. Step number 11 out of a maximum of 234 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 6 7 8 9 10 11 DE= -9.77D-07 DEPred=-5.00D-07 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.39D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00252 0.00449 0.00458 0.00553 Eigenvalues --- 0.01757 0.01791 0.01967 0.02478 0.02706 Eigenvalues --- 0.02774 0.02790 0.02814 0.02822 0.02825 Eigenvalues --- 0.02843 0.02845 0.02858 0.02861 0.02865 Eigenvalues --- 0.02866 0.02868 0.02872 0.02879 0.02883 Eigenvalues --- 0.03134 0.03644 0.03753 0.03821 0.04468 Eigenvalues --- 0.04732 0.04812 0.04881 0.05181 0.05425 Eigenvalues --- 0.05810 0.06402 0.06710 0.07859 0.08035 Eigenvalues --- 0.08120 0.08261 0.08351 0.08473 0.09463 Eigenvalues --- 0.12158 0.12860 0.15052 0.15567 0.15963 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16012 0.16034 0.16123 0.18563 Eigenvalues --- 0.20791 0.21965 0.21990 0.22003 0.22023 Eigenvalues --- 0.23408 0.23472 0.24831 0.25087 0.26999 Eigenvalues --- 0.27384 0.27605 0.28627 0.28843 0.28983 Eigenvalues --- 0.30375 0.31738 0.31869 0.31894 0.31924 Eigenvalues --- 0.31965 0.32005 0.32038 0.32096 0.32461 Eigenvalues --- 0.32554 0.32960 0.33202 0.33208 0.33233 Eigenvalues --- 0.33249 0.33264 0.33279 0.33338 0.33442 Eigenvalues --- 0.34449 0.36130 0.39265 0.49718 0.50322 Eigenvalues --- 0.50347 0.50624 0.53540 0.55742 0.56110 Eigenvalues --- 0.56432 0.56499 0.56804 0.56911 0.56978 Eigenvalues --- 0.66260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.22669109D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52145 -0.40103 -0.36716 0.27881 -0.03207 Iteration 1 RMS(Cart)= 0.00227249 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92119 -0.00001 -0.00007 -0.00003 -0.00011 2.92108 R2 2.90341 -0.00002 -0.00009 0.00001 -0.00008 2.90333 R3 2.07288 0.00000 0.00002 -0.00001 0.00000 2.07289 R4 2.07238 0.00001 0.00005 -0.00001 0.00005 2.07242 R5 2.92041 0.00003 0.00016 0.00005 0.00021 2.92062 R6 2.08082 0.00001 0.00003 0.00000 0.00003 2.08085 R7 2.87173 -0.00001 0.00001 -0.00007 -0.00006 2.87167 R8 2.90178 -0.00001 -0.00010 0.00003 -0.00007 2.90171 R9 2.07211 0.00000 0.00003 -0.00002 0.00001 2.07212 R10 2.07257 0.00000 0.00005 -0.00002 0.00003 2.07260 R11 2.89529 -0.00002 -0.00018 0.00009 -0.00009 2.89520 R12 2.07683 0.00001 0.00005 -0.00001 0.00004 2.07687 R13 2.07116 0.00001 0.00003 0.00001 0.00004 2.07120 R14 2.90378 0.00000 0.00007 -0.00007 0.00000 2.90378 R15 2.72029 0.00019 0.00033 0.00024 0.00057 2.72086 R16 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07462 R17 2.07076 0.00000 0.00003 -0.00001 0.00002 2.07078 R18 2.07784 0.00001 0.00005 -0.00002 0.00003 2.07787 R19 2.58397 -0.00007 -0.00010 -0.00003 -0.00014 2.58383 R20 2.65257 0.00007 0.00013 0.00006 0.00019 2.65275 R21 2.64778 -0.00003 0.00006 -0.00005 0.00001 2.64779 R22 2.62750 -0.00007 -0.00002 -0.00009 -0.00011 2.62740 R23 2.05178 0.00001 0.00003 0.00000 0.00003 2.05181 R24 2.64353 0.00003 0.00002 0.00003 0.00005 2.64358 R25 2.05415 0.00001 0.00005 -0.00001 0.00004 2.05419 R26 2.63222 -0.00005 0.00001 -0.00007 -0.00006 2.63216 R27 2.05233 0.00001 0.00004 -0.00001 0.00003 2.05237 R28 2.64289 0.00001 0.00002 0.00001 0.00003 2.64292 R29 2.05434 0.00001 0.00006 -0.00001 0.00004 2.05439 R30 2.04778 0.00001 0.00004 -0.00001 0.00003 2.04781 R31 2.65216 0.00002 0.00013 -0.00002 0.00010 2.65226 R32 2.64761 -0.00002 0.00004 -0.00004 0.00000 2.64761 R33 2.63578 -0.00004 -0.00001 -0.00004 -0.00006 2.63572 R34 2.05461 0.00001 0.00002 0.00002 0.00004 2.05465 R35 2.63915 0.00000 0.00002 0.00000 0.00002 2.63917 R36 2.05438 0.00001 0.00004 -0.00001 0.00003 2.05441 R37 2.63605 -0.00003 0.00001 -0.00004 -0.00002 2.63603 R38 2.05375 0.00000 0.00004 -0.00001 0.00003 2.05378 R39 2.63846 -0.00002 0.00001 -0.00002 -0.00001 2.63845 R40 2.05437 0.00001 0.00004 -0.00001 0.00003 2.05440 R41 2.05633 0.00001 0.00004 -0.00001 0.00004 2.05637 A1 1.95430 0.00000 -0.00003 0.00001 -0.00003 1.95427 A2 1.90964 0.00000 0.00010 0.00003 0.00013 1.90977 A3 1.91588 0.00000 -0.00010 0.00003 -0.00007 1.91582 A4 1.90459 0.00000 -0.00005 -0.00001 -0.00006 1.90453 A5 1.91616 0.00000 0.00005 -0.00004 0.00001 1.91617 A6 1.86087 0.00000 0.00003 -0.00002 0.00001 1.86088 A7 1.91873 0.00000 0.00004 0.00002 0.00007 1.91880 A8 1.87066 0.00000 0.00002 0.00002 0.00004 1.87069 A9 1.96162 0.00002 0.00029 0.00006 0.00035 1.96197 A10 1.87167 0.00000 -0.00004 0.00004 0.00000 1.87167 A11 1.96426 -0.00002 -0.00037 -0.00015 -0.00052 1.96374 A12 1.87159 0.00000 0.00006 0.00001 0.00007 1.87167 A13 1.94974 -0.00001 0.00005 0.00000 0.00005 1.94980 A14 1.91183 0.00000 -0.00010 -0.00005 -0.00015 1.91168 A15 1.91606 0.00000 -0.00021 0.00002 -0.00019 1.91587 A16 1.90355 0.00001 0.00017 -0.00003 0.00014 1.90369 A17 1.91756 0.00000 0.00003 0.00006 0.00009 1.91765 A18 1.86303 0.00000 0.00006 -0.00001 0.00006 1.86308 A19 1.96296 0.00000 -0.00009 0.00012 0.00003 1.96298 A20 1.91614 0.00000 0.00006 -0.00015 -0.00009 1.91605 A21 1.92912 0.00000 -0.00004 0.00005 0.00001 1.92913 A22 1.88093 0.00000 0.00005 0.00001 0.00006 1.88099 A23 1.90304 0.00001 0.00000 0.00004 0.00004 1.90308 A24 1.86866 0.00000 0.00004 -0.00008 -0.00005 1.86861 A25 1.93938 0.00001 0.00013 0.00014 0.00027 1.93965 A26 1.85105 0.00000 -0.00009 0.00012 0.00003 1.85108 A27 1.90301 0.00000 0.00009 0.00013 0.00022 1.90323 A28 1.93942 0.00000 -0.00018 -0.00009 -0.00028 1.93914 A29 1.92855 0.00000 0.00010 0.00000 0.00011 1.92866 A30 1.90034 -0.00001 -0.00006 -0.00030 -0.00036 1.89998 A31 1.95732 0.00000 -0.00004 0.00003 -0.00001 1.95731 A32 1.92108 0.00000 0.00006 0.00000 0.00007 1.92115 A33 1.91742 0.00000 0.00005 -0.00002 0.00003 1.91744 A34 1.92192 0.00000 -0.00018 0.00007 -0.00011 1.92181 A35 1.88133 0.00000 0.00007 -0.00005 0.00002 1.88134 A36 1.86194 0.00000 0.00005 -0.00004 0.00001 1.86195 A37 2.10777 -0.00006 -0.00010 -0.00002 -0.00012 2.10765 A38 2.01010 0.00001 -0.00005 0.00001 -0.00004 2.01006 A39 2.18758 0.00000 0.00003 0.00006 0.00009 2.18766 A40 2.08541 -0.00001 0.00003 -0.00008 -0.00004 2.08537 A41 2.09913 0.00001 0.00000 0.00004 0.00004 2.09917 A42 2.06531 -0.00003 -0.00018 -0.00007 -0.00025 2.06506 A43 2.11874 0.00002 0.00018 0.00003 0.00021 2.11894 A44 2.10404 -0.00001 -0.00004 0.00000 -0.00004 2.10401 A45 2.08247 0.00001 0.00009 0.00002 0.00011 2.08257 A46 2.09667 -0.00001 -0.00005 -0.00002 -0.00007 2.09661 A47 2.07771 0.00001 0.00005 -0.00002 0.00003 2.07774 A48 2.10280 0.00000 0.00001 0.00000 0.00001 2.10281 A49 2.10267 -0.00001 -0.00006 0.00002 -0.00004 2.10263 A50 2.11336 0.00001 0.00003 0.00000 0.00003 2.11340 A51 2.09510 -0.00001 -0.00007 0.00000 -0.00006 2.09504 A52 2.07471 0.00000 0.00004 -0.00001 0.00003 2.07475 A53 2.08671 0.00000 -0.00007 0.00005 -0.00002 2.08668 A54 2.11433 0.00000 -0.00006 0.00002 -0.00004 2.11429 A55 2.08215 0.00001 0.00014 -0.00007 0.00007 2.08221 A56 2.11981 0.00000 0.00001 -0.00003 -0.00002 2.11980 A57 2.10374 0.00001 0.00006 0.00001 0.00007 2.10381 A58 2.05963 -0.00001 -0.00008 0.00002 -0.00005 2.05958 A59 2.11206 0.00000 0.00003 -0.00003 0.00000 2.11206 A60 2.09002 0.00000 0.00001 -0.00001 0.00000 2.09002 A61 2.08111 0.00000 -0.00004 0.00004 0.00000 2.08111 A62 2.09905 0.00000 0.00001 0.00002 0.00002 2.09907 A63 2.08894 0.00000 0.00000 -0.00001 -0.00001 2.08893 A64 2.09520 0.00000 0.00000 -0.00001 -0.00001 2.09518 A65 2.08398 0.00000 -0.00001 0.00000 -0.00001 2.08397 A66 2.09920 0.00000 0.00000 0.00000 0.00001 2.09921 A67 2.10001 0.00000 0.00001 0.00000 0.00001 2.10001 A68 2.09573 0.00000 0.00001 -0.00001 0.00000 2.09573 A69 2.09721 0.00000 -0.00001 0.00002 0.00001 2.09722 A70 2.09025 0.00000 0.00001 -0.00001 -0.00001 2.09024 A71 2.11593 0.00001 0.00004 0.00000 0.00004 2.11597 A72 2.08072 0.00000 -0.00007 0.00003 -0.00004 2.08068 A73 2.08654 0.00000 0.00003 -0.00003 0.00000 2.08654 D1 -0.96259 0.00000 0.00007 -0.00013 -0.00007 -0.96266 D2 1.06615 0.00000 0.00006 -0.00006 -0.00001 1.06614 D3 3.11810 0.00001 0.00031 -0.00001 0.00030 3.11840 D4 1.15131 -0.00001 0.00005 -0.00013 -0.00008 1.15123 D5 -3.10313 0.00000 0.00004 -0.00006 -0.00002 -3.10315 D6 -1.05119 0.00001 0.00029 0.00000 0.00029 -1.05089 D7 -3.09548 -0.00001 0.00009 -0.00012 -0.00002 -3.09550 D8 -1.06674 0.00000 0.00008 -0.00005 0.00003 -1.06670 D9 0.98521 0.00001 0.00033 0.00001 0.00034 0.98555 D10 0.95877 0.00000 -0.00005 -0.00001 -0.00006 0.95870 D11 3.10483 0.00000 -0.00027 0.00011 -0.00016 3.10467 D12 -1.13306 0.00000 -0.00014 0.00005 -0.00010 -1.13315 D13 -1.15805 0.00000 -0.00012 -0.00004 -0.00017 -1.15821 D14 0.98801 0.00000 -0.00034 0.00007 -0.00026 0.98775 D15 3.03331 0.00000 -0.00021 0.00001 -0.00020 3.03311 D16 3.09150 0.00000 -0.00016 0.00001 -0.00015 3.09135 D17 -1.04562 0.00000 -0.00038 0.00013 -0.00025 -1.04587 D18 0.99967 0.00000 -0.00025 0.00007 -0.00018 0.99949 D19 0.96114 0.00000 -0.00005 -0.00004 -0.00008 0.96105 D20 -1.14996 0.00000 -0.00022 0.00003 -0.00019 -1.15015 D21 3.09285 0.00000 -0.00012 0.00005 -0.00007 3.09278 D22 -1.06697 0.00000 -0.00007 -0.00010 -0.00016 -1.06713 D23 3.10512 0.00000 -0.00024 -0.00003 -0.00027 3.10485 D24 1.06475 0.00000 -0.00014 -0.00001 -0.00014 1.06460 D25 -3.12104 0.00001 0.00009 -0.00005 0.00004 -3.12100 D26 1.05104 0.00001 -0.00009 0.00002 -0.00007 1.05098 D27 -0.98933 0.00001 0.00002 0.00004 0.00006 -0.98927 D28 1.10103 -0.00001 -0.00186 -0.00082 -0.00269 1.09834 D29 -2.03854 -0.00001 -0.00228 -0.00111 -0.00339 -2.04193 D30 -1.07664 0.00000 -0.00186 -0.00079 -0.00264 -1.07929 D31 2.06698 -0.00001 -0.00227 -0.00107 -0.00335 2.06363 D32 -3.13077 0.00000 -0.00164 -0.00076 -0.00240 -3.13317 D33 0.01285 0.00000 -0.00206 -0.00105 -0.00310 0.00975 D34 -0.96263 0.00001 0.00009 0.00033 0.00043 -0.96220 D35 1.13150 0.00001 0.00014 0.00032 0.00046 1.13196 D36 -3.09412 0.00000 0.00019 0.00016 0.00035 -3.09377 D37 1.15328 0.00000 0.00011 0.00025 0.00037 1.15365 D38 -3.03577 0.00000 0.00016 0.00024 0.00040 -3.03538 D39 -0.97821 0.00000 0.00021 0.00008 0.00029 -0.97792 D40 -3.09348 0.00001 0.00030 0.00026 0.00057 -3.09291 D41 -0.99935 0.00001 0.00035 0.00025 0.00060 -0.99875 D42 1.05821 0.00000 0.00041 0.00009 0.00049 1.05870 D43 0.93185 -0.00001 0.00001 -0.00041 -0.00040 0.93145 D44 -1.17777 -0.00001 0.00021 -0.00044 -0.00023 -1.17800 D45 3.06165 0.00001 0.00029 -0.00022 0.00006 3.06172 D46 -1.18255 0.00000 -0.00004 -0.00030 -0.00034 -1.18290 D47 2.99102 0.00000 0.00016 -0.00034 -0.00018 2.99084 D48 0.94725 0.00001 0.00023 -0.00012 0.00012 0.94737 D49 3.07804 0.00000 -0.00011 -0.00023 -0.00034 3.07770 D50 0.96843 0.00000 0.00009 -0.00026 -0.00017 0.96825 D51 -1.07534 0.00001 0.00017 -0.00005 0.00012 -1.07522 D52 -0.92760 0.00001 -0.00007 0.00029 0.00022 -0.92738 D53 -3.07318 0.00000 0.00001 0.00021 0.00022 -3.07296 D54 1.18516 0.00000 0.00001 0.00024 0.00025 1.18541 D55 1.12916 0.00001 -0.00021 0.00046 0.00025 1.12941 D56 -1.01642 0.00000 -0.00013 0.00038 0.00025 -1.01618 D57 -3.04127 0.00001 -0.00013 0.00042 0.00029 -3.04098 D58 -3.04248 -0.00001 -0.00034 0.00002 -0.00032 -3.04280 D59 1.09512 -0.00001 -0.00027 -0.00005 -0.00032 1.09480 D60 -0.92973 -0.00001 -0.00027 -0.00002 -0.00028 -0.93001 D61 -2.79051 0.00002 0.00048 0.00117 0.00165 -2.78886 D62 1.38309 0.00001 0.00047 0.00098 0.00146 1.38455 D63 -0.74496 0.00002 0.00050 0.00124 0.00174 -0.74321 D64 -3.11622 0.00001 -0.00032 -0.00094 -0.00126 -3.11748 D65 0.04040 0.00001 -0.00082 -0.00075 -0.00157 0.03883 D66 -3.12417 0.00000 -0.00025 0.00006 -0.00019 -3.12435 D67 0.01184 0.00000 -0.00025 0.00009 -0.00016 0.01168 D68 0.00334 0.00000 0.00022 -0.00011 0.00011 0.00344 D69 3.13935 0.00000 0.00022 -0.00009 0.00014 3.13948 D70 3.12188 0.00000 0.00029 -0.00010 0.00019 3.12206 D71 -0.02183 0.00000 0.00015 -0.00012 0.00003 -0.02180 D72 -0.00409 0.00000 -0.00023 0.00010 -0.00014 -0.00423 D73 3.13539 0.00000 -0.00037 0.00008 -0.00030 3.13510 D74 -0.00107 0.00000 -0.00002 0.00004 0.00002 -0.00105 D75 3.13947 0.00000 -0.00009 0.00004 -0.00005 3.13943 D76 -3.13691 0.00000 -0.00002 0.00001 -0.00001 -3.13691 D77 0.00364 0.00000 -0.00009 0.00002 -0.00008 0.00356 D78 -0.00043 0.00000 -0.00017 0.00005 -0.00012 -0.00055 D79 -3.14028 0.00000 0.00001 -0.00002 -0.00001 -3.14029 D80 -3.14097 0.00000 -0.00010 0.00005 -0.00005 -3.14101 D81 0.00237 0.00000 0.00009 -0.00002 0.00006 0.00243 D82 -0.00036 0.00000 0.00015 -0.00007 0.00009 -0.00028 D83 -3.13912 0.00000 0.00010 -0.00007 0.00003 -3.13910 D84 3.13949 0.00000 -0.00003 0.00000 -0.00003 3.13947 D85 0.00073 0.00000 -0.00008 0.00000 -0.00009 0.00064 D86 0.00264 0.00000 0.00005 0.00000 0.00004 0.00268 D87 -3.13689 0.00000 0.00018 0.00002 0.00020 -3.13669 D88 3.14143 0.00000 0.00010 0.00000 0.00010 3.14153 D89 0.00191 0.00000 0.00024 0.00002 0.00026 0.00217 D90 -3.13936 0.00000 -0.00043 -0.00023 -0.00066 -3.14002 D91 0.00260 -0.00001 -0.00046 -0.00020 -0.00067 0.00194 D92 0.00025 0.00000 -0.00002 0.00005 0.00003 0.00028 D93 -3.14097 0.00000 -0.00006 0.00008 0.00002 -3.14095 D94 3.13944 0.00001 0.00048 0.00024 0.00072 3.14016 D95 -0.00207 0.00001 0.00059 0.00027 0.00086 -0.00121 D96 -0.00019 0.00000 0.00008 -0.00004 0.00004 -0.00015 D97 3.14148 0.00000 0.00019 0.00000 0.00019 -3.14152 D98 0.00005 0.00000 -0.00008 -0.00002 -0.00010 -0.00005 D99 -3.14141 0.00000 -0.00004 -0.00002 -0.00006 -3.14147 D100 3.14127 0.00000 -0.00004 -0.00005 -0.00009 3.14118 D101 -0.00019 0.00000 0.00000 -0.00005 -0.00005 -0.00024 D102 -0.00041 0.00000 0.00011 -0.00001 0.00011 -0.00031 D103 3.14150 0.00000 0.00004 0.00002 0.00006 3.14156 D104 3.14105 0.00000 0.00008 -0.00001 0.00006 3.14111 D105 -0.00023 0.00000 0.00000 0.00002 0.00001 -0.00021 D106 0.00047 0.00000 -0.00005 0.00002 -0.00004 0.00043 D107 -3.14123 0.00000 -0.00005 0.00000 -0.00004 -3.14127 D108 -3.14144 0.00000 0.00002 -0.00001 0.00001 -3.14143 D109 0.00005 0.00000 0.00003 -0.00003 0.00001 0.00005 D110 -0.00017 0.00000 -0.00005 0.00001 -0.00004 -0.00020 D111 3.14134 0.00000 -0.00015 -0.00003 -0.00018 3.14117 D112 3.14153 0.00000 -0.00005 0.00002 -0.00003 3.14150 D113 -0.00014 0.00000 -0.00016 -0.00002 -0.00018 -0.00032 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.012512 0.001800 NO RMS Displacement 0.002272 0.001200 NO Predicted change in Energy=-1.799162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141475 0.091201 0.117020 2 6 0 0.015882 0.013567 1.652797 3 6 0 1.513185 -0.075448 2.025364 4 6 0 2.318355 1.085324 1.423595 5 6 0 2.150007 1.189108 -0.095658 6 6 0 0.664995 1.251811 -0.485511 7 1 0 0.561638 1.255160 -1.576432 8 1 0 0.263831 2.210943 -0.127509 9 8 0 2.781856 0.018826 -0.647270 10 6 0 3.174768 -0.012256 -1.956536 11 6 0 3.750301 -1.221070 -2.378576 12 6 0 4.206272 -1.362010 -3.684456 13 6 0 4.097040 -0.304580 -4.593794 14 6 0 3.523797 0.892988 -4.172686 15 6 0 3.059516 1.050102 -2.862812 16 1 0 2.614292 1.992884 -2.567433 17 1 0 3.428773 1.724434 -4.866609 18 1 0 4.452484 -0.416294 -5.613950 19 1 0 4.651197 -2.304206 -3.994200 20 1 0 3.832053 -2.031103 -1.660205 21 1 0 2.679842 2.081065 -0.454738 22 1 0 1.986054 2.036002 1.863662 23 1 0 3.383370 0.976958 1.658720 24 1 0 1.925675 -1.024102 1.661691 25 1 0 1.624359 -0.080108 3.116476 26 1 0 -0.367909 0.958756 2.067316 27 6 0 -0.803456 -1.111393 2.263040 28 6 0 -0.554562 -2.455243 1.943704 29 6 0 -1.313578 -3.480402 2.507891 30 6 0 -2.340792 -3.183223 3.406212 31 6 0 -2.600190 -1.852408 3.734022 32 6 0 -1.837201 -0.830350 3.166000 33 1 0 -2.047201 0.204870 3.427467 34 1 0 -3.396639 -1.607070 4.432131 35 1 0 -2.932324 -3.981937 3.845880 36 1 0 -1.102115 -4.513969 2.245385 37 1 0 0.241347 -2.705640 1.246572 38 1 0 0.194790 -0.851331 -0.332203 39 1 0 -1.201356 0.201655 -0.142126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545769 0.000000 3 C 2.531293 1.545524 0.000000 4 C 2.957395 2.550015 1.535518 0.000000 5 C 2.549807 2.998913 2.550172 1.532072 0.000000 6 C 1.536376 2.554792 2.964041 2.531009 1.536612 7 H 2.171853 3.502474 3.955867 3.480670 2.172548 8 H 2.171951 2.838913 3.379841 2.809629 2.145418 9 O 3.022456 3.597353 2.959964 2.375024 1.439816 10 C 3.912519 4.796510 4.315133 3.655600 2.440548 11 C 4.805827 5.632245 5.070683 4.671877 3.685324 12 C 5.955329 6.923717 6.442826 5.970416 4.859619 13 C 6.349284 7.468398 7.109293 6.426860 5.123989 14 C 5.699005 6.856756 6.587583 5.727866 4.312440 15 C 4.477190 5.543360 5.249025 4.350155 2.916105 16 H 4.291496 5.336645 5.155989 4.103603 2.640320 17 H 6.344342 7.554968 7.376201 6.419358 4.968278 18 H 7.362474 8.524895 8.192360 7.505758 6.191144 19 H 6.753503 7.664646 7.144902 6.803203 5.801536 20 H 4.842687 5.451588 4.773379 4.638235 3.955609 21 H 3.499470 3.976548 3.487483 2.156457 1.097839 22 H 3.370369 2.831304 2.169786 1.099032 2.140805 23 H 3.947903 3.502590 2.177058 1.096031 2.155003 24 H 2.811231 2.173510 1.096518 2.158834 2.834943 25 H 3.484860 2.176769 1.096771 2.169264 3.493568 26 H 2.146527 1.101137 2.147056 2.765215 3.327374 27 C 2.547520 1.519620 2.548822 3.908444 4.424783 28 C 3.160980 2.550501 3.153675 4.589093 4.975438 29 C 4.454935 3.834901 4.451644 5.934011 6.370181 30 C 5.135917 4.341410 5.139859 6.622606 7.179669 31 C 4.785980 3.828471 4.795514 6.177412 6.817744 32 C 3.608466 2.536907 3.618841 4.896369 5.533033 33 H 3.821489 2.728069 3.836772 4.883521 5.567557 34 H 5.665722 4.690039 5.678447 6.997245 7.686662 35 H 6.187382 5.428221 6.191727 7.688577 8.252606 36 H 5.163368 4.701028 5.156421 6.612642 6.970069 37 H 3.040520 2.758611 3.023573 4.326281 4.540223 38 H 1.096924 2.172621 2.810387 3.367935 2.835880 39 H 1.096679 2.176877 3.484756 3.952305 3.494116 6 7 8 9 10 6 C 0.000000 7 H 1.095811 0.000000 8 H 1.099560 1.761132 0.000000 9 O 2.455101 2.705777 3.378755 0.000000 10 C 3.171867 2.929039 4.094082 1.367305 0.000000 11 C 4.383828 4.116154 5.385303 2.339369 1.403776 12 C 5.441135 4.957489 6.400055 3.627694 2.423127 13 C 5.574879 4.902686 6.400707 4.172451 2.809122 14 C 4.679398 3.955514 5.359836 3.707181 2.419217 15 C 3.380234 2.817129 4.079864 2.459523 1.401151 16 H 2.946752 2.395769 3.394916 2.758987 2.169773 17 H 5.201525 4.389299 5.719495 4.596783 3.398402 18 H 6.590033 5.850982 7.385677 5.258159 3.895187 19 H 6.391085 5.936260 7.388292 4.482505 3.403668 20 H 4.710381 4.637041 5.751201 2.516179 2.143730 21 H 2.179041 2.535173 2.441528 2.073719 2.623422 22 H 2.806914 3.804329 2.638450 3.317692 4.494698 23 H 3.473160 4.301834 3.800640 2.568546 3.753949 24 H 3.373363 4.188206 4.053206 2.674331 3.959246 25 H 3.958371 4.993565 4.198021 3.938956 5.305075 26 H 2.769422 3.772109 2.604673 4.263035 5.448377 27 C 3.910961 4.712282 4.229863 4.754131 5.902473 28 C 4.596809 5.234916 5.170394 4.895493 5.923509 29 C 5.938775 6.528681 6.467221 6.242774 7.218338 30 C 6.621918 7.276681 6.954730 7.274982 8.320787 31 C 6.172687 6.917735 6.294827 7.187744 8.313768 32 C 4.891821 5.709154 4.950858 6.049613 7.213147 33 H 4.874781 5.740048 4.690740 6.321225 7.503572 34 H 6.989512 7.743588 6.983307 8.161964 9.302789 35 H 7.687247 8.308816 8.022155 8.297370 9.312517 36 H 6.620022 7.117388 7.260914 6.633168 7.497552 37 H 4.340623 4.874410 5.105035 4.178939 5.110692 38 H 2.160510 2.473861 3.069884 2.747608 3.496108 39 H 2.168871 2.505045 2.486809 4.019275 4.742183 11 12 13 14 15 11 C 0.000000 12 C 1.390358 0.000000 13 C 2.422265 1.398923 0.000000 14 C 2.781973 2.406067 1.392878 0.000000 15 C 2.422786 2.794358 2.430621 1.398574 0.000000 16 H 3.414042 3.877816 3.403383 2.147977 1.083656 17 H 3.869067 3.395309 2.153579 1.087134 2.146223 18 H 3.407105 2.162856 1.086066 2.157295 3.414592 19 H 2.143604 1.087029 2.159886 3.394840 3.881349 20 H 1.085770 2.164560 3.414242 3.867544 3.396602 21 H 3.968770 4.961435 4.983126 3.993360 2.646859 22 H 5.631844 6.874406 7.185633 6.333137 4.946097 23 H 4.611478 5.890456 6.422273 5.833701 4.533706 24 H 4.437546 5.822078 6.660602 6.345800 5.104806 25 H 6.001419 7.386625 8.100173 7.595173 6.252115 26 H 6.440284 7.706618 8.118015 7.354408 6.005144 27 C 6.503333 7.780289 8.466521 8.010071 6.772664 28 C 6.223917 7.452307 8.306722 8.077988 6.960719 29 C 7.390874 8.561629 9.476000 9.335784 8.276103 30 C 8.626427 9.821326 10.664538 10.413866 9.294355 31 C 8.836922 10.079793 10.798202 10.370942 9.163791 32 C 7.881318 9.150682 9.782947 9.250217 7.991278 33 H 8.327933 9.598984 10.116910 9.448378 8.146201 34 H 9.879954 11.123997 11.803348 11.321908 10.097460 35 H 9.540635 10.701847 11.582875 11.390513 10.306799 36 H 7.467941 8.560189 9.566846 9.582582 8.623905 37 H 5.259126 6.468462 7.398738 7.286491 6.239768 38 H 4.118982 5.252655 5.804106 5.373476 4.269202 39 H 5.616472 6.650984 6.938776 6.249034 5.126112 16 17 18 19 20 16 H 0.000000 17 H 2.453906 0.000000 18 H 4.297016 2.487814 0.000000 19 H 4.964839 4.299460 2.495454 0.000000 20 H 4.300985 4.954565 4.315628 2.488597 0.000000 21 H 2.115551 4.489175 5.999711 5.970313 4.437417 22 H 4.475617 6.890215 8.246921 7.762405 5.689173 23 H 4.414064 6.568158 7.481703 6.657997 4.501667 24 H 5.240409 7.241025 7.725875 6.407514 3.960216 25 H 6.130586 8.381045 9.183227 8.041771 5.612216 26 H 5.607481 7.942315 9.172175 8.519408 6.361866 27 C 6.682141 8.762738 9.495001 8.386244 6.142121 28 C 7.083631 8.928439 9.292253 7.898192 5.693017 29 C 8.434687 10.196247 10.421158 8.901639 6.778717 30 C 9.328954 11.216619 11.626170 10.218938 8.068455 31 C 9.037999 11.095632 11.797763 10.607174 8.396628 32 C 7.788370 9.938823 10.808289 9.774458 7.541518 33 H 7.801625 10.054206 11.152532 10.307528 8.090093 34 H 9.903781 12.006321 12.804313 11.672906 9.463104 35 H 10.372754 12.203839 12.519488 11.035915 8.937534 36 H 8.905843 10.489379 10.460098 8.770181 6.764929 37 H 6.500279 8.194889 8.369082 6.861021 4.668781 38 H 4.351989 6.136290 6.798093 5.948162 4.047855 39 H 4.863104 6.788054 7.892314 7.441114 5.711827 21 22 23 24 25 21 H 0.000000 22 H 2.420402 0.000000 23 H 2.486103 1.765239 0.000000 24 H 3.832767 3.067356 2.475707 0.000000 25 H 4.305610 2.485616 2.517253 1.760204 0.000000 26 H 4.112070 2.596744 3.773511 3.058887 2.479739 27 C 5.450823 4.224566 4.717619 2.795961 2.772397 28 C 6.065639 5.160660 5.231494 2.877372 3.429920 29 C 7.460194 6.460132 6.530733 4.152376 4.534738 30 C 8.235680 6.952796 7.288818 5.089981 5.043381 31 C 7.803631 6.296952 6.936511 5.046197 4.622686 32 C 6.479950 4.952710 5.726484 4.057059 3.542275 33 H 6.398168 4.697412 5.763306 4.517974 3.695711 34 H 8.625975 6.988733 7.767724 6.028451 5.410451 35 H 9.314060 8.020923 8.322397 6.092588 6.043149 36 H 8.067734 7.251525 7.114354 4.656972 5.277460 37 H 5.635002 5.089987 4.858364 2.415958 3.507518 38 H 3.845705 4.045632 4.180127 2.646020 3.812064 39 H 4.323610 4.188984 4.986367 3.812422 4.322330 26 27 28 29 30 26 H 0.000000 27 C 2.124506 0.000000 28 C 3.421331 1.403516 0.000000 29 C 4.560100 2.435648 1.394763 0.000000 30 C 4.779215 2.821830 2.420641 1.396590 0.000000 31 C 3.957730 2.437446 2.784464 2.410214 1.394925 32 C 2.562582 1.401053 2.404048 2.780298 2.418122 33 H 2.288750 2.152984 3.392009 3.868469 3.400856 34 H 4.620500 3.416907 3.871572 3.398707 2.156752 35 H 5.843796 3.908642 3.406291 2.159187 1.086812 36 H 5.524625 3.415704 2.151553 1.087147 2.157018 37 H 3.804288 2.160195 1.087273 2.146853 3.399938 38 H 3.057897 2.792743 2.883368 4.153712 5.083566 39 H 2.479812 2.768979 3.439206 4.537921 5.034523 31 32 33 34 35 31 C 0.000000 32 C 1.396210 0.000000 33 H 2.152246 1.088185 0.000000 34 H 1.087142 2.153655 2.472541 0.000000 35 H 2.158175 3.405001 4.299752 2.489834 0.000000 36 H 3.397673 3.867419 4.955598 4.300787 2.488836 37 H 3.871660 3.394301 4.297071 4.958789 4.296222 38 H 5.034705 4.045597 4.503021 6.014016 6.085713 39 H 4.604393 3.523214 3.668441 5.386519 6.033481 36 37 38 39 36 H 0.000000 37 H 2.464259 0.000000 38 H 4.662707 2.435807 0.000000 39 H 5.286509 3.530189 1.759015 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.693322 -0.546364 -1.111308 2 6 0 1.754157 -0.965797 -0.068184 3 6 0 1.115562 -1.026319 1.337937 4 6 0 -0.112264 -1.948014 1.365099 5 6 0 -1.160195 -1.558443 0.317569 6 6 0 -0.535844 -1.467684 -1.083548 7 1 0 -1.282292 -1.120812 -1.806940 8 1 0 -0.248053 -2.483817 -1.389622 9 8 0 -1.685663 -0.284429 0.734513 10 6 0 -2.896490 0.156175 0.277032 11 6 0 -3.281289 1.426310 0.734498 12 6 0 -4.502809 1.968834 0.351546 13 6 0 -5.362437 1.259079 -0.493600 14 6 0 -4.977078 -0.000142 -0.947438 15 6 0 -3.751256 -0.559122 -0.572056 16 1 0 -3.478515 -1.539009 -0.945880 17 1 0 -5.631623 -0.564785 -1.606688 18 1 0 -6.315831 1.684440 -0.793014 19 1 0 -4.786173 2.952756 0.716558 20 1 0 -2.605396 1.963089 1.393233 21 1 0 -1.971338 -2.298135 0.329933 22 1 0 0.195425 -2.983526 1.162834 23 1 0 -0.577923 -1.938838 2.357249 24 1 0 0.813972 -0.018500 1.647282 25 1 0 1.857575 -1.372146 2.067819 26 1 0 2.076389 -1.987062 -0.324482 27 6 0 2.988588 -0.080495 -0.109021 28 6 0 2.916640 1.290459 0.182807 29 6 0 4.055296 2.094855 0.140704 30 6 0 5.294104 1.544291 -0.195003 31 6 0 5.382028 0.183164 -0.487267 32 6 0 4.238780 -0.617138 -0.443663 33 1 0 4.317121 -1.677861 -0.673614 34 1 0 6.340159 -0.258363 -0.749788 35 1 0 6.181429 2.170976 -0.227880 36 1 0 3.974873 3.154318 0.370833 37 1 0 1.960781 1.736477 0.446557 38 1 0 0.374407 0.484285 -0.913072 39 1 0 1.137429 -0.549939 -2.114035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9208505 0.1625267 0.1503375 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1338.1324878346 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.60D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 -0.000001 -0.000034 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) = -773.193065778 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0098 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 -0.000007893 -0.000002693 0.000003700 2 6 0.000001536 -0.000007538 -0.000001583 3 6 0.000001261 -0.000010897 0.000010549 4 6 0.000010575 -0.000010084 -0.000019445 5 6 -0.000053918 0.000087401 0.000027625 6 6 0.000025145 -0.000003072 0.000002505 7 1 0.000001868 0.000006578 0.000011060 8 1 -0.000003381 -0.000000877 0.000003211 9 8 0.000046522 -0.000073885 -0.000035199 10 6 -0.000034938 0.000053698 0.000021922 11 6 0.000025295 -0.000014502 -0.000058989 12 6 -0.000009599 -0.000010548 0.000050604 13 6 -0.000018574 0.000049037 -0.000007737 14 6 0.000013844 -0.000017013 -0.000017841 15 6 0.000008214 -0.000029518 0.000030188 16 1 -0.000000721 0.000007732 -0.000001979 17 1 -0.000001392 0.000003909 0.000010740 18 1 -0.000002390 0.000006204 0.000004945 19 1 -0.000005547 0.000012557 -0.000004262 20 1 -0.000003368 0.000004776 -0.000003710 21 1 0.000002025 -0.000009296 0.000004860 22 1 0.000004117 -0.000001785 -0.000001576 23 1 -0.000004950 0.000001077 -0.000001786 24 1 -0.000002824 0.000000628 -0.000000075 25 1 0.000002712 -0.000004681 -0.000009358 26 1 0.000003257 -0.000005400 0.000001866 27 6 -0.000018096 -0.000006160 0.000016803 28 6 -0.000010120 -0.000009721 0.000004187 29 6 0.000008548 0.000010133 -0.000009465 30 6 -0.000003226 0.000008869 -0.000001209 31 6 0.000004893 -0.000018051 -0.000005627 32 6 0.000016486 -0.000009625 -0.000013366 33 1 0.000000653 -0.000008900 0.000002132 34 1 0.000006270 -0.000005460 -0.000004856 35 1 0.000004707 -0.000001149 -0.000006935 36 1 -0.000003298 0.000001906 -0.000004014 37 1 -0.000007058 0.000000527 0.000000230 38 1 -0.000002954 0.000006403 0.000000424 39 1 0.000006317 -0.000000579 0.000001461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087401 RMS 0.000019067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067719 RMS 0.000008531 Search for a local minimum. Step number 12 out of a maximum of 234 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 6 7 8 9 10 11 12 DE= -5.75D-07 DEPred=-1.80D-07 R= 3.19D+00 Trust test= 3.19D+00 RLast= 8.50D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00243 0.00452 0.00461 0.00558 Eigenvalues --- 0.01764 0.01791 0.01897 0.02448 0.02707 Eigenvalues --- 0.02772 0.02789 0.02814 0.02821 0.02825 Eigenvalues --- 0.02844 0.02846 0.02857 0.02860 0.02865 Eigenvalues --- 0.02866 0.02868 0.02872 0.02882 0.02883 Eigenvalues --- 0.03152 0.03641 0.03769 0.03811 0.04280 Eigenvalues --- 0.04729 0.04811 0.04911 0.05178 0.05424 Eigenvalues --- 0.05819 0.06407 0.06805 0.07913 0.08030 Eigenvalues --- 0.08146 0.08267 0.08389 0.08530 0.09449 Eigenvalues --- 0.12163 0.12886 0.15097 0.15412 0.15965 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16027 0.16041 0.16162 0.18641 Eigenvalues --- 0.20739 0.21881 0.21971 0.22002 0.22019 Eigenvalues --- 0.23155 0.23522 0.24177 0.25119 0.26420 Eigenvalues --- 0.27379 0.27615 0.28502 0.28972 0.29163 Eigenvalues --- 0.30363 0.31494 0.31871 0.31898 0.31921 Eigenvalues --- 0.31987 0.32026 0.32087 0.32097 0.32431 Eigenvalues --- 0.32602 0.32928 0.33196 0.33203 0.33232 Eigenvalues --- 0.33249 0.33264 0.33279 0.33332 0.33442 Eigenvalues --- 0.33728 0.36014 0.36716 0.49802 0.50324 Eigenvalues --- 0.50346 0.50736 0.53553 0.55575 0.56117 Eigenvalues --- 0.56442 0.56519 0.56867 0.56963 0.57027 Eigenvalues --- 0.64535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.79441054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23439 -0.19063 -0.12280 0.07377 0.00527 Iteration 1 RMS(Cart)= 0.00034956 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92108 0.00000 0.00000 -0.00001 -0.00001 2.92107 R2 2.90333 0.00000 -0.00003 0.00003 0.00000 2.90333 R3 2.07289 -0.00001 0.00000 -0.00002 -0.00001 2.07287 R4 2.07242 -0.00001 0.00001 -0.00002 -0.00001 2.07241 R5 2.92062 0.00000 0.00004 -0.00001 0.00003 2.92065 R6 2.08085 0.00000 0.00001 -0.00001 0.00000 2.08084 R7 2.87167 0.00000 -0.00003 0.00002 0.00000 2.87166 R8 2.90171 0.00001 -0.00001 0.00002 0.00001 2.90172 R9 2.07212 0.00000 -0.00001 0.00000 -0.00001 2.07211 R10 2.07260 -0.00001 0.00001 -0.00003 -0.00002 2.07257 R11 2.89520 -0.00003 -0.00006 -0.00007 -0.00013 2.89507 R12 2.07687 0.00000 0.00001 0.00000 0.00001 2.07688 R13 2.07120 -0.00001 0.00001 -0.00002 -0.00002 2.07118 R14 2.90378 -0.00002 -0.00003 -0.00006 -0.00009 2.90368 R15 2.72086 0.00007 0.00025 0.00005 0.00030 2.72116 R16 2.07462 -0.00001 -0.00002 -0.00002 -0.00004 2.07458 R17 2.07078 -0.00001 0.00000 -0.00002 -0.00002 2.07077 R18 2.07787 0.00000 0.00001 0.00000 0.00001 2.07788 R19 2.58383 -0.00003 -0.00006 -0.00003 -0.00008 2.58375 R20 2.65275 0.00002 0.00008 0.00000 0.00008 2.65284 R21 2.64779 -0.00004 -0.00002 -0.00004 -0.00006 2.64773 R22 2.62740 -0.00005 -0.00007 -0.00003 -0.00010 2.62729 R23 2.05181 0.00000 0.00001 -0.00001 0.00000 2.05181 R24 2.64358 0.00001 0.00003 0.00002 0.00005 2.64363 R25 2.05419 -0.00001 0.00001 -0.00002 -0.00001 2.05418 R26 2.63216 -0.00003 -0.00005 -0.00003 -0.00008 2.63208 R27 2.05237 -0.00001 0.00001 -0.00002 -0.00001 2.05236 R28 2.64292 0.00000 0.00002 0.00000 0.00002 2.64294 R29 2.05439 -0.00001 0.00001 -0.00002 -0.00001 2.05437 R30 2.04781 0.00000 0.00001 0.00000 0.00001 2.04782 R31 2.65226 -0.00001 0.00003 -0.00002 0.00000 2.65226 R32 2.64761 -0.00003 -0.00002 -0.00003 -0.00005 2.64756 R33 2.63572 -0.00002 -0.00003 -0.00001 -0.00004 2.63568 R34 2.05465 -0.00001 0.00001 -0.00002 -0.00001 2.05464 R35 2.63917 -0.00001 0.00000 -0.00001 -0.00001 2.63917 R36 2.05441 -0.00001 0.00001 -0.00001 -0.00001 2.05440 R37 2.63603 -0.00002 -0.00002 -0.00001 -0.00004 2.63599 R38 2.05378 -0.00001 0.00001 -0.00002 -0.00001 2.05377 R39 2.63845 -0.00001 -0.00001 0.00000 -0.00001 2.63845 R40 2.05440 -0.00001 0.00001 -0.00002 -0.00001 2.05439 R41 2.05637 0.00000 0.00001 -0.00002 0.00000 2.05637 A1 1.95427 0.00000 0.00000 -0.00001 -0.00001 1.95426 A2 1.90977 0.00000 0.00000 0.00002 0.00002 1.90979 A3 1.91582 0.00000 -0.00002 0.00003 0.00001 1.91582 A4 1.90453 0.00000 0.00003 -0.00004 -0.00001 1.90452 A5 1.91617 0.00000 0.00001 0.00000 0.00001 1.91618 A6 1.86088 0.00000 -0.00001 0.00000 -0.00001 1.86087 A7 1.91880 0.00000 0.00002 -0.00001 0.00001 1.91880 A8 1.87069 0.00000 0.00001 -0.00002 -0.00001 1.87068 A9 1.96197 0.00000 0.00000 0.00006 0.00006 1.96203 A10 1.87167 0.00000 -0.00003 0.00000 -0.00004 1.87164 A11 1.96374 0.00000 -0.00001 -0.00001 -0.00002 1.96372 A12 1.87167 0.00000 0.00001 -0.00001 0.00000 1.87166 A13 1.94980 0.00000 -0.00002 0.00000 -0.00002 1.94978 A14 1.91168 0.00000 0.00000 -0.00002 -0.00002 1.91167 A15 1.91587 0.00000 -0.00004 0.00003 -0.00001 1.91586 A16 1.90369 0.00000 0.00000 0.00004 0.00004 1.90372 A17 1.91765 0.00000 0.00004 -0.00005 -0.00001 1.91764 A18 1.86308 0.00000 0.00003 -0.00001 0.00002 1.86310 A19 1.96298 0.00000 0.00001 -0.00004 -0.00002 1.96296 A20 1.91605 0.00000 -0.00001 0.00005 0.00003 1.91609 A21 1.92913 0.00000 0.00001 0.00002 0.00004 1.92916 A22 1.88099 0.00000 0.00001 -0.00002 -0.00001 1.88098 A23 1.90308 0.00000 0.00000 -0.00002 -0.00001 1.90306 A24 1.86861 0.00000 -0.00002 0.00000 -0.00002 1.86859 A25 1.93965 0.00001 0.00010 -0.00004 0.00006 1.93971 A26 1.85108 -0.00001 -0.00006 -0.00006 -0.00012 1.85096 A27 1.90323 0.00000 0.00008 -0.00002 0.00006 1.90329 A28 1.93914 0.00000 -0.00009 0.00002 -0.00007 1.93907 A29 1.92866 0.00000 0.00007 0.00003 0.00011 1.92877 A30 1.89998 0.00000 -0.00011 0.00006 -0.00005 1.89993 A31 1.95731 0.00000 0.00001 -0.00001 0.00000 1.95732 A32 1.92115 0.00000 0.00004 0.00000 0.00004 1.92118 A33 1.91744 0.00000 -0.00001 -0.00002 -0.00003 1.91742 A34 1.92181 0.00000 -0.00005 0.00001 -0.00004 1.92178 A35 1.88134 0.00000 0.00000 0.00004 0.00004 1.88138 A36 1.86195 0.00000 -0.00001 -0.00002 -0.00002 1.86193 A37 2.10765 -0.00003 -0.00003 -0.00008 -0.00011 2.10754 A38 2.01006 0.00000 -0.00004 0.00003 -0.00001 2.01005 A39 2.18766 0.00000 0.00008 -0.00002 0.00006 2.18772 A40 2.08537 -0.00001 -0.00004 -0.00001 -0.00005 2.08532 A41 2.09917 0.00000 0.00003 0.00001 0.00004 2.09920 A42 2.06506 0.00000 -0.00010 0.00002 -0.00008 2.06498 A43 2.11894 0.00000 0.00007 -0.00003 0.00004 2.11898 A44 2.10401 0.00000 -0.00001 0.00001 -0.00001 2.10400 A45 2.08257 0.00000 0.00004 -0.00001 0.00004 2.08261 A46 2.09661 0.00000 -0.00003 0.00000 -0.00003 2.09658 A47 2.07774 0.00000 0.00001 -0.00001 -0.00001 2.07774 A48 2.10281 0.00000 0.00000 -0.00002 -0.00002 2.10279 A49 2.10263 0.00000 0.00000 0.00003 0.00002 2.10265 A50 2.11340 0.00000 0.00001 -0.00001 0.00001 2.11340 A51 2.09504 0.00000 -0.00001 0.00003 0.00002 2.09506 A52 2.07475 0.00000 0.00000 -0.00003 -0.00003 2.07472 A53 2.08668 0.00000 0.00000 0.00002 0.00002 2.08670 A54 2.11429 0.00000 0.00001 0.00003 0.00004 2.11432 A55 2.08221 -0.00001 -0.00001 -0.00004 -0.00006 2.08216 A56 2.11980 0.00000 0.00001 -0.00001 0.00000 2.11980 A57 2.10381 0.00000 0.00001 0.00000 0.00001 2.10382 A58 2.05958 0.00000 -0.00002 0.00001 -0.00001 2.05956 A59 2.11206 0.00000 0.00000 0.00000 0.00000 2.11207 A60 2.09002 0.00000 0.00000 -0.00001 -0.00001 2.09001 A61 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A62 2.09907 0.00000 0.00001 0.00000 0.00000 2.09908 A63 2.08893 0.00000 0.00000 0.00001 0.00001 2.08894 A64 2.09518 0.00000 -0.00001 -0.00001 -0.00001 2.09517 A65 2.08397 0.00000 -0.00001 0.00000 -0.00001 2.08396 A66 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A67 2.10001 0.00000 0.00001 0.00001 0.00002 2.10003 A68 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A69 2.09722 0.00000 0.00001 0.00001 0.00001 2.09723 A70 2.09024 0.00000 -0.00001 -0.00001 -0.00001 2.09023 A71 2.11597 0.00000 0.00002 -0.00001 0.00001 2.11597 A72 2.08068 0.00000 -0.00001 0.00002 0.00001 2.08069 A73 2.08654 0.00000 0.00000 -0.00001 -0.00001 2.08653 D1 -0.96266 0.00000 -0.00001 0.00005 0.00004 -0.96262 D2 1.06614 0.00000 -0.00003 0.00003 0.00000 1.06614 D3 3.11840 0.00000 -0.00001 0.00003 0.00002 3.11842 D4 1.15123 0.00000 0.00002 0.00001 0.00003 1.15127 D5 -3.10315 0.00000 0.00000 -0.00002 -0.00001 -3.10316 D6 -1.05089 0.00000 0.00002 -0.00001 0.00001 -1.05088 D7 -3.09550 0.00000 0.00000 0.00003 0.00004 -3.09547 D8 -1.06670 0.00000 -0.00002 0.00001 -0.00001 -1.06671 D9 0.98555 0.00000 0.00000 0.00001 0.00001 0.98557 D10 0.95870 0.00000 -0.00010 0.00004 -0.00006 0.95865 D11 3.10467 0.00000 -0.00012 0.00004 -0.00008 3.10459 D12 -1.13315 0.00000 -0.00010 0.00001 -0.00010 -1.13325 D13 -1.15821 0.00000 -0.00011 0.00004 -0.00007 -1.15828 D14 0.98775 0.00000 -0.00013 0.00005 -0.00008 0.98767 D15 3.03311 0.00000 -0.00012 0.00002 -0.00010 3.03301 D16 3.09135 0.00000 -0.00012 0.00007 -0.00005 3.09129 D17 -1.04587 0.00000 -0.00014 0.00008 -0.00007 -1.04594 D18 0.99949 0.00000 -0.00013 0.00004 -0.00009 0.99940 D19 0.96105 0.00000 0.00002 -0.00002 -0.00001 0.96105 D20 -1.15015 0.00000 0.00003 -0.00006 -0.00003 -1.15018 D21 3.09278 0.00000 0.00002 -0.00006 -0.00004 3.09275 D22 -1.06713 0.00000 0.00001 0.00001 0.00002 -1.06711 D23 3.10485 0.00000 0.00003 -0.00003 0.00000 3.10485 D24 1.06460 0.00000 0.00002 -0.00002 -0.00001 1.06459 D25 -3.12100 0.00000 0.00002 0.00004 0.00006 -3.12095 D26 1.05098 0.00000 0.00004 0.00000 0.00003 1.05101 D27 -0.98927 0.00000 0.00003 0.00000 0.00003 -0.98924 D28 1.09834 0.00000 0.00012 -0.00051 -0.00039 1.09795 D29 -2.04193 0.00000 0.00011 -0.00054 -0.00044 -2.04236 D30 -1.07929 0.00000 0.00010 -0.00053 -0.00043 -1.07972 D31 2.06363 0.00000 0.00009 -0.00057 -0.00048 2.06315 D32 -3.13317 0.00000 0.00014 -0.00051 -0.00037 -3.13354 D33 0.00975 0.00000 0.00012 -0.00054 -0.00042 0.00933 D34 -0.96220 0.00000 0.00007 -0.00007 0.00000 -0.96220 D35 1.13196 0.00000 0.00008 -0.00009 -0.00001 1.13195 D36 -3.09377 0.00000 0.00005 -0.00004 0.00001 -3.09376 D37 1.15365 0.00000 0.00006 -0.00007 -0.00001 1.15364 D38 -3.03538 0.00000 0.00007 -0.00008 -0.00002 -3.03539 D39 -0.97792 0.00000 0.00004 -0.00004 0.00000 -0.97792 D40 -3.09291 0.00000 0.00011 -0.00008 0.00003 -3.09289 D41 -0.99875 0.00000 0.00012 -0.00010 0.00002 -0.99873 D42 1.05870 0.00000 0.00009 -0.00005 0.00004 1.05874 D43 0.93145 0.00000 -0.00010 0.00013 0.00003 0.93148 D44 -1.17800 0.00000 -0.00002 0.00016 0.00015 -1.17785 D45 3.06172 0.00000 0.00010 0.00014 0.00024 3.06196 D46 -1.18290 0.00000 -0.00010 0.00011 0.00001 -1.18288 D47 2.99084 0.00000 -0.00001 0.00014 0.00013 2.99097 D48 0.94737 0.00000 0.00011 0.00012 0.00022 0.94759 D49 3.07770 0.00000 -0.00008 0.00013 0.00005 3.07775 D50 0.96825 0.00000 0.00001 0.00016 0.00017 0.96842 D51 -1.07522 0.00001 0.00013 0.00013 0.00026 -1.07496 D52 -0.92738 0.00000 0.00012 -0.00013 -0.00001 -0.92738 D53 -3.07296 0.00000 0.00009 -0.00012 -0.00003 -3.07299 D54 1.18541 0.00000 0.00012 -0.00013 -0.00001 1.18541 D55 1.12941 -0.00001 0.00005 -0.00021 -0.00016 1.12925 D56 -1.01618 -0.00001 0.00002 -0.00021 -0.00018 -1.01636 D57 -3.04098 -0.00001 0.00005 -0.00021 -0.00016 -3.04114 D58 -3.04280 0.00000 -0.00009 -0.00010 -0.00019 -3.04299 D59 1.09480 0.00000 -0.00012 -0.00009 -0.00021 1.09458 D60 -0.93001 0.00000 -0.00009 -0.00010 -0.00019 -0.93020 D61 -2.78886 0.00001 0.00024 -0.00003 0.00021 -2.78865 D62 1.38455 0.00000 0.00021 0.00004 0.00025 1.38479 D63 -0.74321 0.00000 0.00024 -0.00005 0.00019 -0.74302 D64 -3.11748 0.00000 -0.00008 0.00002 -0.00006 -3.11755 D65 0.03883 0.00000 -0.00008 0.00002 -0.00006 0.03877 D66 -3.12435 0.00000 0.00003 -0.00001 0.00002 -3.12433 D67 0.01168 0.00000 0.00004 -0.00001 0.00003 0.01172 D68 0.00344 0.00000 0.00004 -0.00002 0.00001 0.00346 D69 3.13948 0.00000 0.00004 -0.00001 0.00003 3.13951 D70 3.12206 0.00000 -0.00003 0.00001 -0.00002 3.12204 D71 -0.02180 0.00000 -0.00007 0.00000 -0.00008 -0.02188 D72 -0.00423 0.00000 -0.00003 0.00002 -0.00001 -0.00424 D73 3.13510 0.00000 -0.00008 0.00001 -0.00007 3.13503 D74 -0.00105 0.00000 -0.00001 0.00001 0.00000 -0.00105 D75 3.13943 0.00000 -0.00001 0.00002 0.00000 3.13943 D76 -3.13691 0.00000 -0.00001 0.00000 -0.00002 -3.13693 D77 0.00356 0.00000 -0.00002 0.00001 -0.00001 0.00355 D78 -0.00055 0.00000 -0.00002 0.00002 -0.00001 -0.00055 D79 -3.14029 0.00000 0.00000 -0.00001 -0.00001 -3.14030 D80 -3.14101 0.00000 -0.00002 0.00001 -0.00001 -3.14103 D81 0.00243 0.00000 0.00001 -0.00002 -0.00001 0.00242 D82 -0.00028 0.00000 0.00003 -0.00002 0.00001 -0.00027 D83 -3.13910 0.00000 -0.00001 0.00000 -0.00001 -3.13911 D84 3.13947 0.00000 0.00000 0.00001 0.00001 3.13947 D85 0.00064 0.00000 -0.00003 0.00003 -0.00001 0.00064 D86 0.00268 0.00000 0.00000 0.00000 0.00000 0.00268 D87 -3.13669 0.00000 0.00004 0.00001 0.00006 -3.13663 D88 3.14153 0.00000 0.00004 -0.00002 0.00002 3.14155 D89 0.00217 0.00000 0.00008 -0.00001 0.00007 0.00224 D90 -3.14002 0.00000 -0.00003 -0.00005 -0.00008 -3.14010 D91 0.00194 0.00000 -0.00006 -0.00003 -0.00009 0.00185 D92 0.00028 0.00000 -0.00001 -0.00001 -0.00003 0.00025 D93 -3.14095 0.00000 -0.00005 0.00001 -0.00004 -3.14099 D94 3.14016 0.00000 0.00003 0.00005 0.00008 3.14024 D95 -0.00121 0.00000 0.00004 0.00005 0.00010 -0.00111 D96 -0.00015 0.00000 0.00002 0.00001 0.00003 -0.00012 D97 -3.14152 0.00000 0.00003 0.00002 0.00005 -3.14147 D98 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00005 D99 -3.14147 0.00000 0.00000 -0.00001 0.00000 -3.14147 D100 3.14118 0.00000 0.00003 -0.00001 0.00002 3.14119 D101 -0.00024 0.00000 0.00004 -0.00003 0.00001 -0.00022 D102 -0.00031 0.00000 0.00003 0.00000 0.00002 -0.00028 D103 3.14156 0.00000 0.00003 -0.00001 0.00002 3.14158 D104 3.14111 0.00000 0.00001 0.00001 0.00002 3.14113 D105 -0.00021 0.00000 0.00002 0.00001 0.00002 -0.00019 D106 0.00043 0.00000 -0.00002 0.00001 -0.00002 0.00041 D107 -3.14127 0.00000 0.00000 -0.00002 -0.00001 -3.14129 D108 -3.14143 0.00000 -0.00002 0.00001 -0.00002 -3.14145 D109 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00004 D110 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D111 3.14117 0.00000 -0.00001 -0.00001 -0.00002 3.14114 D112 3.14150 0.00000 -0.00002 0.00001 -0.00001 3.14149 D113 -0.00032 0.00000 -0.00004 0.00001 -0.00003 -0.00035 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001652 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-2.944746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5458 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5364 -DE/DX = 0.0 ! ! R3 R(1,38) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,39) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5455 -DE/DX = 0.0 ! ! R6 R(2,26) 1.1011 -DE/DX = 0.0 ! ! R7 R(2,27) 1.5196 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5355 -DE/DX = 0.0 ! ! R9 R(3,24) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,25) 1.0968 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5321 -DE/DX = 0.0 ! ! R12 R(4,22) 1.099 -DE/DX = 0.0 ! ! R13 R(4,23) 1.096 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5366 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4398 -DE/DX = 0.0001 ! ! R16 R(5,21) 1.0978 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3673 -DE/DX = 0.0 ! ! R20 R(10,11) 1.4038 -DE/DX = 0.0 ! ! R21 R(10,15) 1.4012 -DE/DX = 0.0 ! ! R22 R(11,12) 1.3904 -DE/DX = 0.0 ! ! R23 R(11,20) 1.0858 -DE/DX = 0.0 ! ! R24 R(12,13) 1.3989 -DE/DX = 0.0 ! ! R25 R(12,19) 1.087 -DE/DX = 0.0 ! ! R26 R(13,14) 1.3929 -DE/DX = 0.0 ! ! R27 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R28 R(14,15) 1.3986 -DE/DX = 0.0 ! ! R29 R(14,17) 1.0871 -DE/DX = 0.0 ! ! R30 R(15,16) 1.0837 -DE/DX = 0.0 ! ! R31 R(27,28) 1.4035 -DE/DX = 0.0 ! ! R32 R(27,32) 1.4011 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3948 -DE/DX = 0.0 ! ! R34 R(28,37) 1.0873 -DE/DX = 0.0 ! ! R35 R(29,30) 1.3966 -DE/DX = 0.0 ! ! R36 R(29,36) 1.0871 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3949 -DE/DX = 0.0 ! ! R38 R(30,35) 1.0868 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3962 -DE/DX = 0.0 ! ! R40 R(31,34) 1.0871 -DE/DX = 0.0 ! ! R41 R(32,33) 1.0882 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9716 -DE/DX = 0.0 ! ! A2 A(2,1,38) 109.4218 -DE/DX = 0.0 ! ! A3 A(2,1,39) 109.7681 -DE/DX = 0.0 ! ! A4 A(6,1,38) 109.1215 -DE/DX = 0.0 ! ! A5 A(6,1,39) 109.7885 -DE/DX = 0.0 ! ! A6 A(38,1,39) 106.6208 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9389 -DE/DX = 0.0 ! ! A8 A(1,2,26) 107.1827 -DE/DX = 0.0 ! ! A9 A(1,2,27) 112.4126 -DE/DX = 0.0 ! ! A10 A(3,2,26) 107.239 -DE/DX = 0.0 ! ! A11 A(3,2,27) 112.514 -DE/DX = 0.0 ! ! A12 A(26,2,27) 107.2386 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.7152 -DE/DX = 0.0 ! ! A14 A(2,3,24) 109.5314 -DE/DX = 0.0 ! ! A15 A(2,3,25) 109.7712 -DE/DX = 0.0 ! ! A16 A(4,3,24) 109.0732 -DE/DX = 0.0 ! ! A17 A(4,3,25) 109.873 -DE/DX = 0.0 ! ! A18 A(24,3,25) 106.7468 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.4707 -DE/DX = 0.0 ! ! A20 A(3,4,22) 109.7818 -DE/DX = 0.0 ! ! A21 A(3,4,23) 110.5309 -DE/DX = 0.0 ! ! A22 A(5,4,22) 107.7727 -DE/DX = 0.0 ! ! A23 A(5,4,23) 109.0383 -DE/DX = 0.0 ! ! A24 A(22,4,23) 107.0634 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.1336 -DE/DX = 0.0 ! ! A26 A(4,5,9) 106.059 -DE/DX = 0.0 ! ! A27 A(4,5,21) 109.0472 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.1046 -DE/DX = 0.0 ! ! A29 A(6,5,21) 110.504 -DE/DX = 0.0 ! ! A30 A(9,5,21) 108.861 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.1458 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.0735 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.8613 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.1119 -DE/DX = 0.0 ! ! A35 A(5,6,8) 107.793 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.6818 -DE/DX = 0.0 ! ! A37 A(5,9,10) 120.7594 -DE/DX = 0.0 ! ! A38 A(9,10,11) 115.1681 -DE/DX = 0.0 ! ! A39 A(9,10,15) 125.3437 -DE/DX = 0.0 ! ! A40 A(11,10,15) 119.4829 -DE/DX = 0.0 ! ! A41 A(10,11,12) 120.2734 -DE/DX = 0.0 ! ! A42 A(10,11,20) 118.3194 -DE/DX = 0.0 ! ! A43 A(12,11,20) 121.4064 -DE/DX = 0.0 ! ! A44 A(11,12,13) 120.5506 -DE/DX = 0.0 ! ! A45 A(11,12,19) 119.3227 -DE/DX = 0.0 ! ! A46 A(13,12,19) 120.1267 -DE/DX = 0.0 ! ! A47 A(12,13,14) 119.046 -DE/DX = 0.0 ! ! A48 A(12,13,18) 120.4823 -DE/DX = 0.0 ! ! A49 A(14,13,18) 120.4716 -DE/DX = 0.0 ! ! A50 A(13,14,15) 121.0886 -DE/DX = 0.0 ! ! A51 A(13,14,17) 120.0369 -DE/DX = 0.0 ! ! A52 A(15,14,17) 118.8742 -DE/DX = 0.0 ! ! A53 A(10,15,14) 119.558 -DE/DX = 0.0 ! ! A54 A(10,15,16) 121.1398 -DE/DX = 0.0 ! ! A55 A(14,15,16) 119.302 -DE/DX = 0.0 ! ! A56 A(2,27,28) 121.4554 -DE/DX = 0.0 ! ! A57 A(2,27,32) 120.5396 -DE/DX = 0.0 ! ! A58 A(28,27,32) 118.005 -DE/DX = 0.0 ! ! A59 A(27,28,29) 121.0121 -DE/DX = 0.0 ! ! A60 A(27,28,37) 119.7493 -DE/DX = 0.0 ! ! A61 A(29,28,37) 119.2386 -DE/DX = 0.0 ! ! A62 A(28,29,30) 120.2681 -DE/DX = 0.0 ! ! A63 A(28,29,36) 119.6867 -DE/DX = 0.0 ! ! A64 A(30,29,36) 120.0453 -DE/DX = 0.0 ! ! A65 A(29,30,31) 119.4026 -DE/DX = 0.0 ! ! A66 A(29,30,35) 120.2757 -DE/DX = 0.0 ! ! A67 A(31,30,35) 120.3217 -DE/DX = 0.0 ! ! A68 A(30,31,32) 120.0763 -DE/DX = 0.0 ! ! A69 A(30,31,34) 120.1616 -DE/DX = 0.0 ! ! A70 A(32,31,34) 119.7621 -DE/DX = 0.0 ! ! A71 A(27,32,31) 121.2359 -DE/DX = 0.0 ! ! A72 A(27,32,33) 119.2141 -DE/DX = 0.0 ! ! A73 A(31,32,33) 119.5499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.1563 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 61.0853 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) 178.671 -DE/DX = 0.0 ! ! D4 D(38,1,2,3) 65.9609 -DE/DX = 0.0 ! ! D5 D(38,1,2,26) -177.7974 -DE/DX = 0.0 ! ! D6 D(38,1,2,27) -60.2118 -DE/DX = 0.0 ! ! D7 D(39,1,2,3) -177.3593 -DE/DX = 0.0 ! ! D8 D(39,1,2,26) -61.1177 -DE/DX = 0.0 ! ! D9 D(39,1,2,27) 56.4679 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.9297 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.8844 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.9249 -DE/DX = 0.0 ! ! D13 D(38,1,6,5) -66.3608 -DE/DX = 0.0 ! ! D14 D(38,1,6,7) 56.5938 -DE/DX = 0.0 ! ! D15 D(38,1,6,8) 173.7846 -DE/DX = 0.0 ! ! D16 D(39,1,6,5) 177.1211 -DE/DX = 0.0 ! ! D17 D(39,1,6,7) -59.9242 -DE/DX = 0.0 ! ! D18 D(39,1,6,8) 57.2665 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.0643 -DE/DX = 0.0 ! ! D20 D(1,2,3,24) -65.8989 -DE/DX = 0.0 ! ! D21 D(1,2,3,25) 177.2035 -DE/DX = 0.0 ! ! D22 D(26,2,3,4) -61.142 -DE/DX = 0.0 ! ! D23 D(26,2,3,24) 177.8948 -DE/DX = 0.0 ! ! D24 D(26,2,3,25) 60.9972 -DE/DX = 0.0 ! ! D25 D(27,2,3,4) -178.8204 -DE/DX = 0.0 ! ! D26 D(27,2,3,24) 60.2164 -DE/DX = 0.0 ! ! D27 D(27,2,3,25) -56.6812 -DE/DX = 0.0 ! ! D28 D(1,2,27,28) 62.9303 -DE/DX = 0.0 ! ! D29 D(1,2,27,32) -116.9937 -DE/DX = 0.0 ! ! D30 D(3,2,27,28) -61.8386 -DE/DX = 0.0 ! ! D31 D(3,2,27,32) 118.2374 -DE/DX = 0.0 ! ! D32 D(26,2,27,28) -179.5172 -DE/DX = 0.0 ! ! D33 D(26,2,27,32) 0.5588 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -55.1301 -DE/DX = 0.0 ! ! D35 D(2,3,4,22) 64.8565 -DE/DX = 0.0 ! ! D36 D(2,3,4,23) -177.2601 -DE/DX = 0.0 ! ! D37 D(24,3,4,5) 66.0991 -DE/DX = 0.0 ! ! D38 D(24,3,4,22) -173.9143 -DE/DX = 0.0 ! ! D39 D(24,3,4,23) -56.0309 -DE/DX = 0.0 ! ! D40 D(25,3,4,5) -177.2109 -DE/DX = 0.0 ! ! D41 D(25,3,4,22) -57.2242 -DE/DX = 0.0 ! ! D42 D(25,3,4,23) 60.6592 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 53.3683 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -67.4943 -DE/DX = 0.0 ! ! D45 D(3,4,5,21) 175.4235 -DE/DX = 0.0 ! ! D46 D(22,4,5,6) -67.775 -DE/DX = 0.0 ! ! D47 D(22,4,5,9) 171.3624 -DE/DX = 0.0 ! ! D48 D(22,4,5,21) 54.2802 -DE/DX = 0.0 ! ! D49 D(23,4,5,6) 176.3394 -DE/DX = 0.0 ! ! D50 D(23,4,5,9) 55.4768 -DE/DX = 0.0 ! ! D51 D(23,4,5,21) -61.6054 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -53.1349 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -176.0679 -DE/DX = 0.0 ! ! D54 D(4,5,6,8) 67.9192 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) 64.7105 -DE/DX = 0.0 ! ! D56 D(9,5,6,7) -58.2226 -DE/DX = 0.0 ! ! D57 D(9,5,6,8) -174.2355 -DE/DX = 0.0 ! ! D58 D(21,5,6,1) -174.3396 -DE/DX = 0.0 ! ! D59 D(21,5,6,7) 62.7274 -DE/DX = 0.0 ! ! D60 D(21,5,6,8) -53.2855 -DE/DX = 0.0 ! ! D61 D(4,5,9,10) -159.79 -DE/DX = 0.0 ! ! D62 D(6,5,9,10) 79.3286 -DE/DX = 0.0 ! ! D63 D(21,5,9,10) -42.5831 -DE/DX = 0.0 ! ! D64 D(5,9,10,11) -178.6187 -DE/DX = 0.0 ! ! D65 D(5,9,10,15) 2.2248 -DE/DX = 0.0 ! ! D66 D(9,10,11,12) -179.0123 -DE/DX = 0.0 ! ! D67 D(9,10,11,20) 0.6694 -DE/DX = 0.0 ! ! D68 D(15,10,11,12) 0.1974 -DE/DX = 0.0 ! ! D69 D(15,10,11,20) 179.8791 -DE/DX = 0.0 ! ! D70 D(9,10,15,14) 178.8809 -DE/DX = 0.0 ! ! D71 D(9,10,15,16) -1.2491 -DE/DX = 0.0 ! ! D72 D(11,10,15,14) -0.2422 -DE/DX = 0.0 ! ! D73 D(11,10,15,16) 179.6278 -DE/DX = 0.0 ! ! D74 D(10,11,12,13) -0.0602 -DE/DX = 0.0 ! ! D75 D(10,11,12,19) 179.8759 -DE/DX = 0.0 ! ! D76 D(20,11,12,13) -179.7319 -DE/DX = 0.0 ! ! D77 D(20,11,12,19) 0.2042 -DE/DX = 0.0 ! ! D78 D(11,12,13,14) -0.0313 -DE/DX = 0.0 ! ! D79 D(11,12,13,18) -179.9252 -DE/DX = 0.0 ! ! D80 D(19,12,13,14) -179.9669 -DE/DX = 0.0 ! ! D81 D(19,12,13,18) 0.1392 -DE/DX = 0.0 ! ! D82 D(12,13,14,15) -0.0158 -DE/DX = 0.0 ! ! D83 D(12,13,14,17) -179.8571 -DE/DX = 0.0 ! ! D84 D(18,13,14,15) 179.8781 -DE/DX = 0.0 ! ! D85 D(18,13,14,17) 0.0368 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) 0.1534 -DE/DX = 0.0 ! ! D87 D(13,14,15,16) -179.7189 -DE/DX = 0.0 ! ! D88 D(17,14,15,10) 179.9965 -DE/DX = 0.0 ! ! D89 D(17,14,15,16) 0.1242 -DE/DX = 0.0 ! ! D90 D(2,27,28,29) -179.9099 -DE/DX = 0.0 ! ! D91 D(2,27,28,37) 0.111 -DE/DX = 0.0 ! ! D92 D(32,27,28,29) 0.016 -DE/DX = 0.0 ! ! D93 D(32,27,28,37) -179.9632 -DE/DX = 0.0 ! ! D94 D(2,27,32,31) 179.9179 -DE/DX = 0.0 ! ! D95 D(2,27,32,33) -0.0693 -DE/DX = 0.0 ! ! D96 D(28,27,32,31) -0.0086 -DE/DX = 0.0 ! ! D97 D(28,27,32,33) -179.9959 -DE/DX = 0.0 ! ! D98 D(27,28,29,30) -0.0031 -DE/DX = 0.0 ! ! D99 D(27,28,29,36) -179.9928 -DE/DX = 0.0 ! ! D100 D(37,28,29,30) 179.9762 -DE/DX = 0.0 ! ! D101 D(37,28,29,36) -0.0136 -DE/DX = 0.0 ! ! D102 D(28,29,30,31) -0.0175 -DE/DX = 0.0 ! ! D103 D(28,29,30,35) 179.9979 -DE/DX = 0.0 ! ! D104 D(36,29,30,31) 179.9722 -DE/DX = 0.0 ! ! D105 D(36,29,30,35) -0.0123 -DE/DX = 0.0 ! ! D106 D(29,30,31,32) 0.0248 -DE/DX = 0.0 ! ! D107 D(29,30,31,34) -179.9815 -DE/DX = 0.0 ! ! D108 D(35,30,31,32) -179.9907 -DE/DX = 0.0 ! ! D109 D(35,30,31,34) 0.003 -DE/DX = 0.0 ! ! D110 D(30,31,32,27) -0.0117 -DE/DX = 0.0 ! ! D111 D(30,31,32,33) 179.9755 -DE/DX = 0.0 ! ! D112 D(34,31,32,27) 179.9946 -DE/DX = 0.0 ! ! D113 D(34,31,32,33) -0.0182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141475 0.091201 0.117020 2 6 0 0.015882 0.013567 1.652797 3 6 0 1.513185 -0.075448 2.025364 4 6 0 2.318355 1.085324 1.423595 5 6 0 2.150007 1.189108 -0.095658 6 6 0 0.664995 1.251811 -0.485511 7 1 0 0.561638 1.255160 -1.576432 8 1 0 0.263831 2.210943 -0.127509 9 8 0 2.781856 0.018826 -0.647270 10 6 0 3.174768 -0.012256 -1.956536 11 6 0 3.750301 -1.221070 -2.378576 12 6 0 4.206272 -1.362010 -3.684456 13 6 0 4.097040 -0.304580 -4.593794 14 6 0 3.523797 0.892988 -4.172686 15 6 0 3.059516 1.050102 -2.862812 16 1 0 2.614292 1.992884 -2.567433 17 1 0 3.428773 1.724434 -4.866609 18 1 0 4.452484 -0.416294 -5.613950 19 1 0 4.651197 -2.304206 -3.994200 20 1 0 3.832053 -2.031103 -1.660205 21 1 0 2.679842 2.081065 -0.454738 22 1 0 1.986054 2.036002 1.863662 23 1 0 3.383370 0.976958 1.658720 24 1 0 1.925675 -1.024102 1.661691 25 1 0 1.624359 -0.080108 3.116476 26 1 0 -0.367909 0.958756 2.067316 27 6 0 -0.803456 -1.111393 2.263040 28 6 0 -0.554562 -2.455243 1.943704 29 6 0 -1.313578 -3.480402 2.507891 30 6 0 -2.340792 -3.183223 3.406212 31 6 0 -2.600190 -1.852408 3.734022 32 6 0 -1.837201 -0.830350 3.166000 33 1 0 -2.047201 0.204870 3.427467 34 1 0 -3.396639 -1.607070 4.432131 35 1 0 -2.932324 -3.981937 3.845880 36 1 0 -1.102115 -4.513969 2.245385 37 1 0 0.241347 -2.705640 1.246572 38 1 0 0.194790 -0.851331 -0.332203 39 1 0 -1.201356 0.201655 -0.142126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545769 0.000000 3 C 2.531293 1.545524 0.000000 4 C 2.957395 2.550015 1.535518 0.000000 5 C 2.549807 2.998913 2.550172 1.532072 0.000000 6 C 1.536376 2.554792 2.964041 2.531009 1.536612 7 H 2.171853 3.502474 3.955867 3.480670 2.172548 8 H 2.171951 2.838913 3.379841 2.809629 2.145418 9 O 3.022456 3.597353 2.959964 2.375024 1.439816 10 C 3.912519 4.796510 4.315133 3.655600 2.440548 11 C 4.805827 5.632245 5.070683 4.671877 3.685324 12 C 5.955329 6.923717 6.442826 5.970416 4.859619 13 C 6.349284 7.468398 7.109293 6.426860 5.123989 14 C 5.699005 6.856756 6.587583 5.727866 4.312440 15 C 4.477190 5.543360 5.249025 4.350155 2.916105 16 H 4.291496 5.336645 5.155989 4.103603 2.640320 17 H 6.344342 7.554968 7.376201 6.419358 4.968278 18 H 7.362474 8.524895 8.192360 7.505758 6.191144 19 H 6.753503 7.664646 7.144902 6.803203 5.801536 20 H 4.842687 5.451588 4.773379 4.638235 3.955609 21 H 3.499470 3.976548 3.487483 2.156457 1.097839 22 H 3.370369 2.831304 2.169786 1.099032 2.140805 23 H 3.947903 3.502590 2.177058 1.096031 2.155003 24 H 2.811231 2.173510 1.096518 2.158834 2.834943 25 H 3.484860 2.176769 1.096771 2.169264 3.493568 26 H 2.146527 1.101137 2.147056 2.765215 3.327374 27 C 2.547520 1.519620 2.548822 3.908444 4.424783 28 C 3.160980 2.550501 3.153675 4.589093 4.975438 29 C 4.454935 3.834901 4.451644 5.934011 6.370181 30 C 5.135917 4.341410 5.139859 6.622606 7.179669 31 C 4.785980 3.828471 4.795514 6.177412 6.817744 32 C 3.608466 2.536907 3.618841 4.896369 5.533033 33 H 3.821489 2.728069 3.836772 4.883521 5.567557 34 H 5.665722 4.690039 5.678447 6.997245 7.686662 35 H 6.187382 5.428221 6.191727 7.688577 8.252606 36 H 5.163368 4.701028 5.156421 6.612642 6.970069 37 H 3.040520 2.758611 3.023573 4.326281 4.540223 38 H 1.096924 2.172621 2.810387 3.367935 2.835880 39 H 1.096679 2.176877 3.484756 3.952305 3.494116 6 7 8 9 10 6 C 0.000000 7 H 1.095811 0.000000 8 H 1.099560 1.761132 0.000000 9 O 2.455101 2.705777 3.378755 0.000000 10 C 3.171867 2.929039 4.094082 1.367305 0.000000 11 C 4.383828 4.116154 5.385303 2.339369 1.403776 12 C 5.441135 4.957489 6.400055 3.627694 2.423127 13 C 5.574879 4.902686 6.400707 4.172451 2.809122 14 C 4.679398 3.955514 5.359836 3.707181 2.419217 15 C 3.380234 2.817129 4.079864 2.459523 1.401151 16 H 2.946752 2.395769 3.394916 2.758987 2.169773 17 H 5.201525 4.389299 5.719495 4.596783 3.398402 18 H 6.590033 5.850982 7.385677 5.258159 3.895187 19 H 6.391085 5.936260 7.388292 4.482505 3.403668 20 H 4.710381 4.637041 5.751201 2.516179 2.143730 21 H 2.179041 2.535173 2.441528 2.073719 2.623422 22 H 2.806914 3.804329 2.638450 3.317692 4.494698 23 H 3.473160 4.301834 3.800640 2.568546 3.753949 24 H 3.373363 4.188206 4.053206 2.674331 3.959246 25 H 3.958371 4.993565 4.198021 3.938956 5.305075 26 H 2.769422 3.772109 2.604673 4.263035 5.448377 27 C 3.910961 4.712282 4.229863 4.754131 5.902473 28 C 4.596809 5.234916 5.170394 4.895493 5.923509 29 C 5.938775 6.528681 6.467221 6.242774 7.218338 30 C 6.621918 7.276681 6.954730 7.274982 8.320787 31 C 6.172687 6.917735 6.294827 7.187744 8.313768 32 C 4.891821 5.709154 4.950858 6.049613 7.213147 33 H 4.874781 5.740048 4.690740 6.321225 7.503572 34 H 6.989512 7.743588 6.983307 8.161964 9.302789 35 H 7.687247 8.308816 8.022155 8.297370 9.312517 36 H 6.620022 7.117388 7.260914 6.633168 7.497552 37 H 4.340623 4.874410 5.105035 4.178939 5.110692 38 H 2.160510 2.473861 3.069884 2.747608 3.496108 39 H 2.168871 2.505045 2.486809 4.019275 4.742183 11 12 13 14 15 11 C 0.000000 12 C 1.390358 0.000000 13 C 2.422265 1.398923 0.000000 14 C 2.781973 2.406067 1.392878 0.000000 15 C 2.422786 2.794358 2.430621 1.398574 0.000000 16 H 3.414042 3.877816 3.403383 2.147977 1.083656 17 H 3.869067 3.395309 2.153579 1.087134 2.146223 18 H 3.407105 2.162856 1.086066 2.157295 3.414592 19 H 2.143604 1.087029 2.159886 3.394840 3.881349 20 H 1.085770 2.164560 3.414242 3.867544 3.396602 21 H 3.968770 4.961435 4.983126 3.993360 2.646859 22 H 5.631844 6.874406 7.185633 6.333137 4.946097 23 H 4.611478 5.890456 6.422273 5.833701 4.533706 24 H 4.437546 5.822078 6.660602 6.345800 5.104806 25 H 6.001419 7.386625 8.100173 7.595173 6.252115 26 H 6.440284 7.706618 8.118015 7.354408 6.005144 27 C 6.503333 7.780289 8.466521 8.010071 6.772664 28 C 6.223917 7.452307 8.306722 8.077988 6.960719 29 C 7.390874 8.561629 9.476000 9.335784 8.276103 30 C 8.626427 9.821326 10.664538 10.413866 9.294355 31 C 8.836922 10.079793 10.798202 10.370942 9.163791 32 C 7.881318 9.150682 9.782947 9.250217 7.991278 33 H 8.327933 9.598984 10.116910 9.448378 8.146201 34 H 9.879954 11.123997 11.803348 11.321908 10.097460 35 H 9.540635 10.701847 11.582875 11.390513 10.306799 36 H 7.467941 8.560189 9.566846 9.582582 8.623905 37 H 5.259126 6.468462 7.398738 7.286491 6.239768 38 H 4.118982 5.252655 5.804106 5.373476 4.269202 39 H 5.616472 6.650984 6.938776 6.249034 5.126112 16 17 18 19 20 16 H 0.000000 17 H 2.453906 0.000000 18 H 4.297016 2.487814 0.000000 19 H 4.964839 4.299460 2.495454 0.000000 20 H 4.300985 4.954565 4.315628 2.488597 0.000000 21 H 2.115551 4.489175 5.999711 5.970313 4.437417 22 H 4.475617 6.890215 8.246921 7.762405 5.689173 23 H 4.414064 6.568158 7.481703 6.657997 4.501667 24 H 5.240409 7.241025 7.725875 6.407514 3.960216 25 H 6.130586 8.381045 9.183227 8.041771 5.612216 26 H 5.607481 7.942315 9.172175 8.519408 6.361866 27 C 6.682141 8.762738 9.495001 8.386244 6.142121 28 C 7.083631 8.928439 9.292253 7.898192 5.693017 29 C 8.434687 10.196247 10.421158 8.901639 6.778717 30 C 9.328954 11.216619 11.626170 10.218938 8.068455 31 C 9.037999 11.095632 11.797763 10.607174 8.396628 32 C 7.788370 9.938823 10.808289 9.774458 7.541518 33 H 7.801625 10.054206 11.152532 10.307528 8.090093 34 H 9.903781 12.006321 12.804313 11.672906 9.463104 35 H 10.372754 12.203839 12.519488 11.035915 8.937534 36 H 8.905843 10.489379 10.460098 8.770181 6.764929 37 H 6.500279 8.194889 8.369082 6.861021 4.668781 38 H 4.351989 6.136290 6.798093 5.948162 4.047855 39 H 4.863104 6.788054 7.892314 7.441114 5.711827 21 22 23 24 25 21 H 0.000000 22 H 2.420402 0.000000 23 H 2.486103 1.765239 0.000000 24 H 3.832767 3.067356 2.475707 0.000000 25 H 4.305610 2.485616 2.517253 1.760204 0.000000 26 H 4.112070 2.596744 3.773511 3.058887 2.479739 27 C 5.450823 4.224566 4.717619 2.795961 2.772397 28 C 6.065639 5.160660 5.231494 2.877372 3.429920 29 C 7.460194 6.460132 6.530733 4.152376 4.534738 30 C 8.235680 6.952796 7.288818 5.089981 5.043381 31 C 7.803631 6.296952 6.936511 5.046197 4.622686 32 C 6.479950 4.952710 5.726484 4.057059 3.542275 33 H 6.398168 4.697412 5.763306 4.517974 3.695711 34 H 8.625975 6.988733 7.767724 6.028451 5.410451 35 H 9.314060 8.020923 8.322397 6.092588 6.043149 36 H 8.067734 7.251525 7.114354 4.656972 5.277460 37 H 5.635002 5.089987 4.858364 2.415958 3.507518 38 H 3.845705 4.045632 4.180127 2.646020 3.812064 39 H 4.323610 4.188984 4.986367 3.812422 4.322330 26 27 28 29 30 26 H 0.000000 27 C 2.124506 0.000000 28 C 3.421331 1.403516 0.000000 29 C 4.560100 2.435648 1.394763 0.000000 30 C 4.779215 2.821830 2.420641 1.396590 0.000000 31 C 3.957730 2.437446 2.784464 2.410214 1.394925 32 C 2.562582 1.401053 2.404048 2.780298 2.418122 33 H 2.288750 2.152984 3.392009 3.868469 3.400856 34 H 4.620500 3.416907 3.871572 3.398707 2.156752 35 H 5.843796 3.908642 3.406291 2.159187 1.086812 36 H 5.524625 3.415704 2.151553 1.087147 2.157018 37 H 3.804288 2.160195 1.087273 2.146853 3.399938 38 H 3.057897 2.792743 2.883368 4.153712 5.083566 39 H 2.479812 2.768979 3.439206 4.537921 5.034523 31 32 33 34 35 31 C 0.000000 32 C 1.396210 0.000000 33 H 2.152246 1.088185 0.000000 34 H 1.087142 2.153655 2.472541 0.000000 35 H 2.158175 3.405001 4.299752 2.489834 0.000000 36 H 3.397673 3.867419 4.955598 4.300787 2.488836 37 H 3.871660 3.394301 4.297071 4.958789 4.296222 38 H 5.034705 4.045597 4.503021 6.014016 6.085713 39 H 4.604393 3.523214 3.668441 5.386519 6.033481 36 37 38 39 36 H 0.000000 37 H 2.464259 0.000000 38 H 4.662707 2.435807 0.000000 39 H 5.286509 3.530189 1.759015 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.693322 -0.546364 -1.111308 2 6 0 1.754157 -0.965797 -0.068184 3 6 0 1.115562 -1.026319 1.337937 4 6 0 -0.112264 -1.948014 1.365099 5 6 0 -1.160195 -1.558443 0.317569 6 6 0 -0.535844 -1.467684 -1.083548 7 1 0 -1.282292 -1.120812 -1.806940 8 1 0 -0.248053 -2.483817 -1.389622 9 8 0 -1.685663 -0.284429 0.734513 10 6 0 -2.896490 0.156175 0.277032 11 6 0 -3.281289 1.426310 0.734498 12 6 0 -4.502809 1.968834 0.351546 13 6 0 -5.362437 1.259079 -0.493600 14 6 0 -4.977078 -0.000142 -0.947438 15 6 0 -3.751256 -0.559122 -0.572056 16 1 0 -3.478515 -1.539009 -0.945880 17 1 0 -5.631623 -0.564785 -1.606688 18 1 0 -6.315831 1.684440 -0.793014 19 1 0 -4.786173 2.952756 0.716558 20 1 0 -2.605396 1.963089 1.393233 21 1 0 -1.971338 -2.298135 0.329933 22 1 0 0.195425 -2.983526 1.162834 23 1 0 -0.577923 -1.938838 2.357249 24 1 0 0.813972 -0.018500 1.647282 25 1 0 1.857575 -1.372146 2.067819 26 1 0 2.076389 -1.987062 -0.324482 27 6 0 2.988588 -0.080495 -0.109021 28 6 0 2.916640 1.290459 0.182807 29 6 0 4.055296 2.094855 0.140704 30 6 0 5.294104 1.544291 -0.195003 31 6 0 5.382028 0.183164 -0.487267 32 6 0 4.238780 -0.617138 -0.443663 33 1 0 4.317121 -1.677861 -0.673614 34 1 0 6.340159 -0.258363 -0.749788 35 1 0 6.181429 2.170976 -0.227880 36 1 0 3.974873 3.154318 0.370833 37 1 0 1.960781 1.736477 0.446557 38 1 0 0.374407 0.484285 -0.913072 39 1 0 1.137429 -0.549939 -2.114035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9208505 0.1625267 0.1503375 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16943 -10.24390 -10.24295 -10.19019 -10.18898 Alpha occ. eigenvalues -- -10.18735 -10.18611 -10.18492 -10.18490 -10.18477 Alpha occ. eigenvalues -- -10.18455 -10.18367 -10.18345 -10.18264 -10.18223 Alpha occ. eigenvalues -- -10.18007 -10.17949 -10.17923 -10.17852 -1.05490 Alpha occ. eigenvalues -- -0.85433 -0.84526 -0.82476 -0.77220 -0.74538 Alpha occ. eigenvalues -- -0.74068 -0.73749 -0.73125 -0.70777 -0.63320 Alpha occ. eigenvalues -- -0.61708 -0.60645 -0.59904 -0.59440 -0.56912 Alpha occ. eigenvalues -- -0.55036 -0.51773 -0.50877 -0.48763 -0.48052 Alpha occ. eigenvalues -- -0.46370 -0.45753 -0.44681 -0.44165 -0.43275 Alpha occ. eigenvalues -- -0.42644 -0.41668 -0.41307 -0.40954 -0.39906 Alpha occ. eigenvalues -- -0.38248 -0.38082 -0.37755 -0.36579 -0.35543 Alpha occ. eigenvalues -- -0.35167 -0.34858 -0.34451 -0.34175 -0.32668 Alpha occ. eigenvalues -- -0.32286 -0.30921 -0.29977 -0.29727 -0.24572 Alpha occ. eigenvalues -- -0.24390 -0.23533 -0.21302 Alpha virt. eigenvalues -- 0.00314 0.00414 0.00652 0.01806 0.08186 Alpha virt. eigenvalues -- 0.09057 0.09518 0.10926 0.12300 0.13361 Alpha virt. eigenvalues -- 0.13652 0.14392 0.15469 0.15599 0.15854 Alpha virt. eigenvalues -- 0.16194 0.16741 0.16990 0.17593 0.18204 Alpha virt. eigenvalues -- 0.18230 0.18590 0.18860 0.19313 0.20009 Alpha virt. eigenvalues -- 0.20817 0.22020 0.23653 0.24454 0.24667 Alpha virt. eigenvalues -- 0.25294 0.26730 0.27289 0.28752 0.29139 Alpha virt. eigenvalues -- 0.30893 0.31149 0.31998 0.34176 0.34693 Alpha virt. eigenvalues -- 0.35581 0.35908 0.37054 0.47149 0.47686 Alpha virt. eigenvalues -- 0.50313 0.51202 0.52091 0.52438 0.53696 Alpha virt. eigenvalues -- 0.54231 0.54383 0.55117 0.55437 0.56306 Alpha virt. eigenvalues -- 0.56591 0.57154 0.57675 0.58540 0.59866 Alpha virt. eigenvalues -- 0.60024 0.60156 0.60488 0.61026 0.61473 Alpha virt. eigenvalues -- 0.61627 0.61937 0.62312 0.62535 0.62782 Alpha virt. eigenvalues -- 0.63542 0.64232 0.65590 0.66496 0.67333 Alpha virt. eigenvalues -- 0.67953 0.68404 0.68959 0.71704 0.73838 Alpha virt. eigenvalues -- 0.74990 0.76736 0.77629 0.78005 0.79283 Alpha virt. eigenvalues -- 0.79608 0.82934 0.83666 0.84343 0.84453 Alpha virt. eigenvalues -- 0.84552 0.85182 0.85785 0.85856 0.86609 Alpha virt. eigenvalues -- 0.87246 0.88241 0.88379 0.90127 0.90791 Alpha virt. eigenvalues -- 0.91430 0.91933 0.92984 0.93437 0.94418 Alpha virt. eigenvalues -- 0.94775 0.95603 0.96860 0.97341 0.98159 Alpha virt. eigenvalues -- 0.98939 1.00093 1.01376 1.02540 1.04328 Alpha virt. eigenvalues -- 1.07185 1.08225 1.09291 1.11009 1.12405 Alpha virt. eigenvalues -- 1.13194 1.15962 1.16679 1.18277 1.19355 Alpha virt. eigenvalues -- 1.19970 1.21520 1.22722 1.25734 1.27339 Alpha virt. eigenvalues -- 1.30343 1.32462 1.34354 1.36981 1.37830 Alpha virt. eigenvalues -- 1.40787 1.43737 1.44058 1.45016 1.45129 Alpha virt. eigenvalues -- 1.47012 1.48118 1.49016 1.49190 1.49735 Alpha virt. eigenvalues -- 1.50416 1.51370 1.51870 1.52169 1.57146 Alpha virt. eigenvalues -- 1.61871 1.64942 1.67636 1.71199 1.72210 Alpha virt. eigenvalues -- 1.73862 1.75471 1.78286 1.79479 1.80350 Alpha virt. eigenvalues -- 1.81737 1.83153 1.84752 1.85197 1.87323 Alpha virt. eigenvalues -- 1.90067 1.90378 1.92486 1.92942 1.95627 Alpha virt. eigenvalues -- 1.96304 1.96728 1.96949 1.98447 1.98979 Alpha virt. eigenvalues -- 1.99230 2.00630 2.02144 2.03486 2.04492 Alpha virt. eigenvalues -- 2.06882 2.07828 2.09134 2.10352 2.12370 Alpha virt. eigenvalues -- 2.14294 2.15060 2.15182 2.15416 2.16157 Alpha virt. eigenvalues -- 2.18230 2.18590 2.20331 2.21116 2.25390 Alpha virt. eigenvalues -- 2.26226 2.29248 2.30919 2.31359 2.31496 Alpha virt. eigenvalues -- 2.31820 2.31898 2.34810 2.36388 2.40404 Alpha virt. eigenvalues -- 2.42976 2.44380 2.45754 2.47533 2.52402 Alpha virt. eigenvalues -- 2.54095 2.55767 2.58547 2.59335 2.62152 Alpha virt. eigenvalues -- 2.63802 2.65592 2.65984 2.67265 2.68939 Alpha virt. eigenvalues -- 2.70824 2.72125 2.72767 2.73469 2.75471 Alpha virt. eigenvalues -- 2.75652 2.75805 2.76724 2.81179 2.81729 Alpha virt. eigenvalues -- 2.82865 2.92751 2.96211 3.03962 3.08109 Alpha virt. eigenvalues -- 3.21399 3.41562 3.43021 4.08419 4.09561 Alpha virt. eigenvalues -- 4.09742 4.12203 4.12373 4.15367 4.18298 Alpha virt. eigenvalues -- 4.24186 4.27025 4.33262 4.33809 4.37548 Alpha virt. eigenvalues -- 4.41345 4.46578 4.57028 4.60838 4.68672 Alpha virt. eigenvalues -- 4.72225 4.76185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067065 0.365540 -0.043864 -0.017578 -0.030681 0.339741 2 C 0.365540 5.060543 0.365889 -0.033198 -0.011187 -0.031788 3 C -0.043864 0.365889 5.065404 0.345449 -0.028873 -0.019863 4 C -0.017578 -0.033198 0.345449 5.083032 0.386884 -0.051091 5 C -0.030681 -0.011187 -0.028873 0.386884 4.799414 0.360024 6 C 0.339741 -0.031788 -0.019863 -0.051091 0.360024 5.147516 7 H -0.029742 0.003904 -0.000056 0.005045 -0.032422 0.364641 8 H -0.037129 -0.004915 -0.000343 -0.001728 -0.031459 0.352599 9 O -0.000848 -0.002327 -0.001535 -0.052339 0.199009 -0.045534 10 C 0.000278 -0.000031 0.000032 0.003197 -0.028402 -0.004137 11 C -0.000010 0.000006 -0.000007 -0.000264 0.003554 -0.000114 12 C -0.000001 0.000000 0.000000 0.000004 -0.000133 0.000010 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C -0.000004 0.000000 0.000000 -0.000006 0.000537 0.000000 15 C 0.000108 -0.000006 -0.000003 0.000255 -0.004186 -0.002616 16 H 0.000038 -0.000001 0.000000 -0.000075 0.002916 -0.001038 17 H 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000002 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 20 H 0.000005 -0.000002 -0.000003 -0.000029 -0.000334 0.000009 21 H 0.005544 -0.000194 0.005523 -0.043306 0.365331 -0.059968 22 H -0.000613 -0.004847 -0.038132 0.359231 -0.036353 0.000433 23 H -0.000044 0.004070 -0.030819 0.362145 -0.030979 0.005710 24 H -0.005601 -0.036678 0.369973 -0.035639 -0.009443 0.000349 25 H 0.005628 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0.000005 0.000000 37 H 0.602154 0.002762 0.000078 38 H 0.002762 0.580956 -0.035070 39 H 0.000078 -0.035070 0.598271 Mulliken charges: 1 1 C -0.261446 2 C -0.180934 3 C -0.262446 4 C -0.278912 5 C 0.127788 6 C -0.288208 7 H 0.149637 8 H 0.132091 9 O -0.543697 10 C 0.381376 11 C -0.179428 12 C -0.131944 13 C -0.134308 14 C -0.139036 15 C -0.191358 16 H 0.133570 17 H 0.127944 18 H 0.124121 19 H 0.128691 20 H 0.132919 21 H 0.130743 22 H 0.132307 23 H 0.148516 24 H 0.152594 25 H 0.138046 26 H 0.116507 27 C 0.186143 28 C -0.186615 29 C -0.131021 30 C -0.130895 31 C -0.126971 32 C -0.196378 33 H 0.120749 34 H 0.126424 35 H 0.126411 36 H 0.127398 37 H 0.129910 38 H 0.150812 39 H 0.138900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028266 2 C -0.064427 3 C 0.028194 4 C 0.001911 5 C 0.258530 6 C -0.006481 9 O -0.543697 10 C 0.381376 11 C -0.046509 12 C -0.003252 13 C -0.010187 14 C -0.011092 15 C -0.057787 27 C 0.186143 28 C -0.056705 29 C -0.003624 30 C -0.004484 31 C -0.000547 32 C -0.075629 Electronic spatial extent (au): = 7129.5577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1681 Y= -1.1076 Z= -0.4459 Tot= 1.2057 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.3681 YY= -103.8403 ZZ= -115.0899 XY= -0.1053 XZ= 1.8928 YZ= 3.2656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0647 YY= 5.5925 ZZ= -5.6571 XY= -0.1053 XZ= 1.8928 YZ= 3.2656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0307 YYY= 4.0316 ZZZ= 5.7048 XYY= -1.9435 XXY= 11.2191 XXZ= -26.9929 XZZ= -9.5884 YZZ= -6.3885 YYZ= 7.4111 XYZ= -3.7960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7618.6131 YYYY= -1201.5947 ZZZZ= -554.7724 XXXY= -32.4654 XXXZ= 54.8705 YYYX= 7.9483 YYYZ= 22.2170 ZZZX= 2.6400 ZZZY= 0.6071 XXYY= -1433.8359 XXZZ= -1502.2589 YYZZ= -304.5079 XXYZ= 43.7130 YYXZ= -9.7654 ZZXY= -3.5827 N-N= 1.338132487835D+03 E-N=-4.468507211597D+03 KE= 7.656867474247D+02 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C18H20O1\BESSELMAN\14-Jun-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C18H20O eq Ph ax O Ph\\0,1\C,-0.1414747858,0.0912012599,0.1170195787\C,0.0158822642,0.013 5666965,1.6527972987\C,1.5131845374,-0.0754478969,2.0253635164\C,2.318 3550522,1.0853240094,1.4235954862\C,2.1500065654,1.1891079697,-0.09565 83165\C,0.6649945179,1.2518112573,-0.4855114276\H,0.5616383452,1.25516 01621,-1.5764317854\H,0.2638305296,2.2109425627,-0.1275087853\O,2.7818 56191,0.0188256205,-0.6472703533\C,3.1747680033,-0.0122560016,-1.95653 57882\C,3.7503011259,-1.2210696748,-2.3785763644\C,4.2062718281,-1.362 0102695,-3.6844561653\C,4.0970399639,-0.3045798366,-4.5937937592\C,3.5 237971865,0.8929883293,-4.1726857621\C,3.059516316,1.0501022427,-2.862 8121112\H,2.6142923173,1.9928839108,-2.5674334842\H,3.4287730137,1.724 4335125,-4.8666089834\H,4.4524842301,-0.4162939035,-5.6139500073\H,4.6 511968939,-2.3042059549,-3.9942000875\H,3.8320525743,-2.0311031467,-1. 6602046428\H,2.6798416737,2.0810653376,-0.4547375864\H,1.986053953,2.0 360016628,1.8636617208\H,3.3833704819,0.9769576426,1.6587201415\H,1.92 56753204,-1.0241021231,1.6616907059\H,1.6243585068,-0.080107664,3.1164 757797\H,-0.3679094523,0.9587556728,2.0673155868\C,-0.8034559827,-1.11 1392916,2.2630401269\C,-0.5545619036,-2.4552426677,1.9437041043\C,-1.3 135783184,-3.4804017328,2.5078914014\C,-2.3407920582,-3.1832230609,3.4 06212349\C,-2.6001903043,-1.8524077033,3.734021632\C,-1.8372008831,-0. 8303504711,3.16600015\H,-2.0472010711,0.204869981,3.4274668981\H,-3.39 66390205,-1.6070701725,4.4321313579\H,-2.932323591,-3.9819371063,3.845 8799311\H,-1.1021148558,-4.5139693462,2.2453847643\H,0.2413472546,-2.7 056396496,1.2465717363\H,0.1947901879,-0.851331281,-0.33220271\H,-1.20 1355566,0.2016553451,-0.1421261614\\Version=EM64L-G09RevD.01\State=1-A \HF=-773.1930658\RMSD=8.390e-09\RMSF=1.907e-05\Dipole=-0.1706487,0.434 3725,0.0849752\Quadrupole=-3.9795138,4.6309616,-0.6514478,-1.1345139,- 2.2769047,0.2152354\PG=C01 [X(C18H20O1)]\\@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 1 hours 46 minutes 39.4 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 14 09:42:18 2019. 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-13362/379830/Gau-15901.chk" -------------------- C18H20O eq Ph ax OPh -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1414747858,0.0912012599,0.1170195787 C,0,0.0158822642,0.0135666965,1.6527972987 C,0,1.5131845374,-0.0754478969,2.0253635164 C,0,2.3183550522,1.0853240094,1.4235954862 C,0,2.1500065654,1.1891079697,-0.0956583165 C,0,0.6649945179,1.2518112573,-0.4855114276 H,0,0.5616383452,1.2551601621,-1.5764317854 H,0,0.2638305296,2.2109425627,-0.1275087853 O,0,2.781856191,0.0188256205,-0.6472703533 C,0,3.1747680033,-0.0122560016,-1.9565357882 C,0,3.7503011259,-1.2210696748,-2.3785763644 C,0,4.2062718281,-1.3620102695,-3.6844561653 C,0,4.0970399639,-0.3045798366,-4.5937937592 C,0,3.5237971865,0.8929883293,-4.1726857621 C,0,3.059516316,1.0501022427,-2.8628121112 H,0,2.6142923173,1.9928839108,-2.5674334842 H,0,3.4287730137,1.7244335125,-4.8666089834 H,0,4.4524842301,-0.4162939035,-5.6139500073 H,0,4.6511968939,-2.3042059549,-3.9942000875 H,0,3.8320525743,-2.0311031467,-1.6602046428 H,0,2.6798416737,2.0810653376,-0.4547375864 H,0,1.986053953,2.0360016628,1.8636617208 H,0,3.3833704819,0.9769576426,1.6587201415 H,0,1.9256753204,-1.0241021231,1.6616907059 H,0,1.6243585068,-0.080107664,3.1164757797 H,0,-0.3679094523,0.9587556728,2.0673155868 C,0,-0.8034559827,-1.111392916,2.2630401269 C,0,-0.5545619036,-2.4552426677,1.9437041043 C,0,-1.3135783184,-3.4804017328,2.5078914014 C,0,-2.3407920582,-3.1832230609,3.406212349 C,0,-2.6001903043,-1.8524077033,3.734021632 C,0,-1.8372008831,-0.8303504711,3.16600015 H,0,-2.0472010711,0.204869981,3.4274668981 H,0,-3.3966390205,-1.6070701725,4.4321313579 H,0,-2.932323591,-3.9819371063,3.8458799311 H,0,-1.1021148558,-4.5139693462,2.2453847643 H,0,0.2413472546,-2.7056396496,1.2465717363 H,0,0.1947901879,-0.851331281,-0.33220271 H,0,-1.201355566,0.2016553451,-0.1421261614 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5458 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5364 calculate D2E/DX2 analytically ! ! R3 R(1,38) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5455 calculate D2E/DX2 analytically ! ! R6 R(2,26) 1.1011 calculate D2E/DX2 analytically ! ! R7 R(2,27) 1.5196 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5355 calculate D2E/DX2 analytically ! ! R9 R(3,24) 1.0965 calculate D2E/DX2 analytically ! ! R10 R(3,25) 1.0968 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5321 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.099 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.096 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5366 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.4398 calculate D2E/DX2 analytically ! ! R16 R(5,21) 1.0978 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.3673 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.4038 calculate D2E/DX2 analytically ! ! R21 R(10,15) 1.4012 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.3904 calculate D2E/DX2 analytically ! ! R23 R(11,20) 1.0858 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.3989 calculate D2E/DX2 analytically ! ! R25 R(12,19) 1.087 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.3929 calculate D2E/DX2 analytically ! ! R27 R(13,18) 1.0861 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.3986 calculate D2E/DX2 analytically ! ! R29 R(14,17) 1.0871 calculate D2E/DX2 analytically ! ! R30 R(15,16) 1.0837 calculate D2E/DX2 analytically ! ! R31 R(27,28) 1.4035 calculate D2E/DX2 analytically ! ! R32 R(27,32) 1.4011 calculate D2E/DX2 analytically ! ! R33 R(28,29) 1.3948 calculate D2E/DX2 analytically ! ! R34 R(28,37) 1.0873 calculate D2E/DX2 analytically ! ! R35 R(29,30) 1.3966 calculate D2E/DX2 analytically ! ! R36 R(29,36) 1.0871 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.3949 calculate D2E/DX2 analytically ! ! R38 R(30,35) 1.0868 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.3962 calculate D2E/DX2 analytically ! ! R40 R(31,34) 1.0871 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.0882 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9716 calculate D2E/DX2 analytically ! ! A2 A(2,1,38) 109.4218 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 109.7681 calculate D2E/DX2 analytically ! ! A4 A(6,1,38) 109.1215 calculate D2E/DX2 analytically ! ! A5 A(6,1,39) 109.7885 calculate D2E/DX2 analytically ! ! A6 A(38,1,39) 106.6208 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9389 calculate D2E/DX2 analytically ! ! A8 A(1,2,26) 107.1827 calculate D2E/DX2 analytically ! ! A9 A(1,2,27) 112.4126 calculate D2E/DX2 analytically ! ! A10 A(3,2,26) 107.239 calculate D2E/DX2 analytically ! ! A11 A(3,2,27) 112.514 calculate D2E/DX2 analytically ! ! A12 A(26,2,27) 107.2386 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.7152 calculate D2E/DX2 analytically ! ! A14 A(2,3,24) 109.5314 calculate D2E/DX2 analytically ! ! A15 A(2,3,25) 109.7712 calculate D2E/DX2 analytically ! ! A16 A(4,3,24) 109.0732 calculate D2E/DX2 analytically ! ! A17 A(4,3,25) 109.873 calculate D2E/DX2 analytically ! ! A18 A(24,3,25) 106.7468 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.4707 calculate D2E/DX2 analytically ! ! A20 A(3,4,22) 109.7818 calculate D2E/DX2 analytically ! ! A21 A(3,4,23) 110.5309 calculate D2E/DX2 analytically ! ! A22 A(5,4,22) 107.7727 calculate D2E/DX2 analytically ! ! A23 A(5,4,23) 109.0383 calculate D2E/DX2 analytically ! ! A24 A(22,4,23) 107.0634 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.1336 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 106.059 calculate D2E/DX2 analytically ! ! A27 A(4,5,21) 109.0472 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 111.1046 calculate D2E/DX2 analytically ! ! A29 A(6,5,21) 110.504 calculate D2E/DX2 analytically ! ! A30 A(9,5,21) 108.861 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.1458 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.0735 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.8613 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.1119 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 107.793 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.6818 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 120.7594 calculate D2E/DX2 analytically ! ! A38 A(9,10,11) 115.1681 calculate D2E/DX2 analytically ! ! A39 A(9,10,15) 125.3437 calculate D2E/DX2 analytically ! ! A40 A(11,10,15) 119.4829 calculate D2E/DX2 analytically ! ! A41 A(10,11,12) 120.2734 calculate D2E/DX2 analytically ! ! A42 A(10,11,20) 118.3194 calculate D2E/DX2 analytically ! ! A43 A(12,11,20) 121.4064 calculate D2E/DX2 analytically ! ! A44 A(11,12,13) 120.5506 calculate D2E/DX2 analytically ! ! A45 A(11,12,19) 119.3227 calculate D2E/DX2 analytically ! ! A46 A(13,12,19) 120.1267 calculate D2E/DX2 analytically ! ! A47 A(12,13,14) 119.046 calculate D2E/DX2 analytically ! ! A48 A(12,13,18) 120.4823 calculate D2E/DX2 analytically ! ! A49 A(14,13,18) 120.4716 calculate D2E/DX2 analytically ! ! A50 A(13,14,15) 121.0886 calculate D2E/DX2 analytically ! ! A51 A(13,14,17) 120.0369 calculate D2E/DX2 analytically ! ! A52 A(15,14,17) 118.8742 calculate D2E/DX2 analytically ! ! A53 A(10,15,14) 119.558 calculate D2E/DX2 analytically ! ! A54 A(10,15,16) 121.1398 calculate D2E/DX2 analytically ! ! A55 A(14,15,16) 119.302 calculate D2E/DX2 analytically ! ! A56 A(2,27,28) 121.4554 calculate D2E/DX2 analytically ! ! A57 A(2,27,32) 120.5396 calculate D2E/DX2 analytically ! ! A58 A(28,27,32) 118.005 calculate D2E/DX2 analytically ! ! A59 A(27,28,29) 121.0121 calculate D2E/DX2 analytically ! ! A60 A(27,28,37) 119.7493 calculate D2E/DX2 analytically ! ! A61 A(29,28,37) 119.2386 calculate D2E/DX2 analytically ! ! A62 A(28,29,30) 120.2681 calculate D2E/DX2 analytically ! ! A63 A(28,29,36) 119.6867 calculate D2E/DX2 analytically ! ! A64 A(30,29,36) 120.0453 calculate D2E/DX2 analytically ! ! A65 A(29,30,31) 119.4026 calculate D2E/DX2 analytically ! ! A66 A(29,30,35) 120.2757 calculate D2E/DX2 analytically ! ! A67 A(31,30,35) 120.3217 calculate D2E/DX2 analytically ! ! A68 A(30,31,32) 120.0763 calculate D2E/DX2 analytically ! ! A69 A(30,31,34) 120.1616 calculate D2E/DX2 analytically ! ! A70 A(32,31,34) 119.7621 calculate D2E/DX2 analytically ! ! A71 A(27,32,31) 121.2359 calculate D2E/DX2 analytically ! ! A72 A(27,32,33) 119.2141 calculate D2E/DX2 analytically ! ! A73 A(31,32,33) 119.5499 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.1563 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,26) 61.0853 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,27) 178.671 calculate D2E/DX2 analytically ! ! D4 D(38,1,2,3) 65.9609 calculate D2E/DX2 analytically ! ! D5 D(38,1,2,26) -177.7974 calculate D2E/DX2 analytically ! ! D6 D(38,1,2,27) -60.2118 calculate D2E/DX2 analytically ! ! D7 D(39,1,2,3) -177.3593 calculate D2E/DX2 analytically ! ! D8 D(39,1,2,26) -61.1177 calculate D2E/DX2 analytically ! ! D9 D(39,1,2,27) 56.4679 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.9297 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.8844 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -64.9249 calculate D2E/DX2 analytically ! ! D13 D(38,1,6,5) -66.3608 calculate D2E/DX2 analytically ! ! D14 D(38,1,6,7) 56.5938 calculate D2E/DX2 analytically ! ! D15 D(38,1,6,8) 173.7846 calculate D2E/DX2 analytically ! ! D16 D(39,1,6,5) 177.1211 calculate D2E/DX2 analytically ! ! D17 D(39,1,6,7) -59.9242 calculate D2E/DX2 analytically ! ! D18 D(39,1,6,8) 57.2665 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.0643 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,24) -65.8989 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,25) 177.2035 calculate D2E/DX2 analytically ! ! D22 D(26,2,3,4) -61.142 calculate D2E/DX2 analytically ! ! D23 D(26,2,3,24) 177.8948 calculate D2E/DX2 analytically ! ! D24 D(26,2,3,25) 60.9972 calculate D2E/DX2 analytically ! ! D25 D(27,2,3,4) -178.8204 calculate D2E/DX2 analytically ! ! D26 D(27,2,3,24) 60.2164 calculate D2E/DX2 analytically ! ! D27 D(27,2,3,25) -56.6812 calculate D2E/DX2 analytically ! ! D28 D(1,2,27,28) 62.9303 calculate D2E/DX2 analytically ! ! D29 D(1,2,27,32) -116.9937 calculate D2E/DX2 analytically ! ! D30 D(3,2,27,28) -61.8386 calculate D2E/DX2 analytically ! ! D31 D(3,2,27,32) 118.2374 calculate D2E/DX2 analytically ! ! D32 D(26,2,27,28) -179.5172 calculate D2E/DX2 analytically ! ! D33 D(26,2,27,32) 0.5588 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -55.1301 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,22) 64.8565 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,23) -177.2601 calculate D2E/DX2 analytically ! ! D37 D(24,3,4,5) 66.0991 calculate D2E/DX2 analytically ! ! D38 D(24,3,4,22) -173.9143 calculate D2E/DX2 analytically ! ! D39 D(24,3,4,23) -56.0309 calculate D2E/DX2 analytically ! ! D40 D(25,3,4,5) -177.2109 calculate D2E/DX2 analytically ! ! D41 D(25,3,4,22) -57.2242 calculate D2E/DX2 analytically ! ! D42 D(25,3,4,23) 60.6592 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 53.3683 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -67.4943 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,21) 175.4235 calculate D2E/DX2 analytically ! ! D46 D(22,4,5,6) -67.775 calculate D2E/DX2 analytically ! ! D47 D(22,4,5,9) 171.3624 calculate D2E/DX2 analytically ! ! D48 D(22,4,5,21) 54.2802 calculate D2E/DX2 analytically ! ! D49 D(23,4,5,6) 176.3394 calculate D2E/DX2 analytically ! ! D50 D(23,4,5,9) 55.4768 calculate D2E/DX2 analytically ! ! D51 D(23,4,5,21) -61.6054 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) -53.1349 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,7) -176.0679 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,8) 67.9192 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,1) 64.7105 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,7) -58.2226 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,8) -174.2355 calculate D2E/DX2 analytically ! ! D58 D(21,5,6,1) -174.3396 calculate D2E/DX2 analytically ! ! D59 D(21,5,6,7) 62.7274 calculate D2E/DX2 analytically ! ! D60 D(21,5,6,8) -53.2855 calculate D2E/DX2 analytically ! ! D61 D(4,5,9,10) -159.79 calculate D2E/DX2 analytically ! ! D62 D(6,5,9,10) 79.3286 calculate D2E/DX2 analytically ! ! D63 D(21,5,9,10) -42.5831 calculate D2E/DX2 analytically ! ! D64 D(5,9,10,11) -178.6187 calculate D2E/DX2 analytically ! ! D65 D(5,9,10,15) 2.2248 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,12) -179.0123 calculate D2E/DX2 analytically ! ! D67 D(9,10,11,20) 0.6694 calculate D2E/DX2 analytically ! ! D68 D(15,10,11,12) 0.1974 calculate D2E/DX2 analytically ! ! D69 D(15,10,11,20) 179.8791 calculate D2E/DX2 analytically ! ! D70 D(9,10,15,14) 178.8809 calculate D2E/DX2 analytically ! ! D71 D(9,10,15,16) -1.2491 calculate D2E/DX2 analytically ! ! D72 D(11,10,15,14) -0.2422 calculate D2E/DX2 analytically ! ! D73 D(11,10,15,16) 179.6278 calculate D2E/DX2 analytically ! ! D74 D(10,11,12,13) -0.0602 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,19) 179.8759 calculate D2E/DX2 analytically ! ! D76 D(20,11,12,13) -179.7319 calculate D2E/DX2 analytically ! ! D77 D(20,11,12,19) 0.2042 calculate D2E/DX2 analytically ! ! D78 D(11,12,13,14) -0.0313 calculate D2E/DX2 analytically ! ! D79 D(11,12,13,18) -179.9252 calculate D2E/DX2 analytically ! ! D80 D(19,12,13,14) -179.9669 calculate D2E/DX2 analytically ! ! D81 D(19,12,13,18) 0.1392 calculate D2E/DX2 analytically ! ! D82 D(12,13,14,15) -0.0158 calculate D2E/DX2 analytically ! ! D83 D(12,13,14,17) -179.8571 calculate D2E/DX2 analytically ! ! D84 D(18,13,14,15) 179.8781 calculate D2E/DX2 analytically ! ! D85 D(18,13,14,17) 0.0368 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,10) 0.1534 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,16) -179.7189 calculate D2E/DX2 analytically ! ! D88 D(17,14,15,10) 179.9965 calculate D2E/DX2 analytically ! ! D89 D(17,14,15,16) 0.1242 calculate D2E/DX2 analytically ! ! D90 D(2,27,28,29) -179.9099 calculate D2E/DX2 analytically ! ! D91 D(2,27,28,37) 0.111 calculate D2E/DX2 analytically ! ! D92 D(32,27,28,29) 0.016 calculate D2E/DX2 analytically ! ! D93 D(32,27,28,37) -179.9632 calculate D2E/DX2 analytically ! ! D94 D(2,27,32,31) 179.9179 calculate D2E/DX2 analytically ! ! D95 D(2,27,32,33) -0.0693 calculate D2E/DX2 analytically ! ! D96 D(28,27,32,31) -0.0086 calculate D2E/DX2 analytically ! ! D97 D(28,27,32,33) -179.9959 calculate D2E/DX2 analytically ! ! D98 D(27,28,29,30) -0.0031 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,36) -179.9928 calculate D2E/DX2 analytically ! ! D100 D(37,28,29,30) 179.9762 calculate D2E/DX2 analytically ! ! D101 D(37,28,29,36) -0.0136 calculate D2E/DX2 analytically ! ! D102 D(28,29,30,31) -0.0175 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,35) 179.9979 calculate D2E/DX2 analytically ! ! D104 D(36,29,30,31) 179.9722 calculate D2E/DX2 analytically ! ! D105 D(36,29,30,35) -0.0123 calculate D2E/DX2 analytically ! ! D106 D(29,30,31,32) 0.0248 calculate D2E/DX2 analytically ! ! D107 D(29,30,31,34) -179.9815 calculate D2E/DX2 analytically ! ! D108 D(35,30,31,32) -179.9907 calculate D2E/DX2 analytically ! ! D109 D(35,30,31,34) 0.003 calculate D2E/DX2 analytically ! ! D110 D(30,31,32,27) -0.0117 calculate D2E/DX2 analytically ! ! D111 D(30,31,32,33) 179.9755 calculate D2E/DX2 analytically ! ! D112 D(34,31,32,27) 179.9946 calculate D2E/DX2 analytically ! ! D113 D(34,31,32,33) -0.0182 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 -0.141475 0.091201 0.117020 2 6 0 0.015882 0.013567 1.652797 3 6 0 1.513185 -0.075448 2.025364 4 6 0 2.318355 1.085324 1.423595 5 6 0 2.150007 1.189108 -0.095658 6 6 0 0.664995 1.251811 -0.485511 7 1 0 0.561638 1.255160 -1.576432 8 1 0 0.263831 2.210943 -0.127509 9 8 0 2.781856 0.018826 -0.647270 10 6 0 3.174768 -0.012256 -1.956536 11 6 0 3.750301 -1.221070 -2.378576 12 6 0 4.206272 -1.362010 -3.684456 13 6 0 4.097040 -0.304580 -4.593794 14 6 0 3.523797 0.892988 -4.172686 15 6 0 3.059516 1.050102 -2.862812 16 1 0 2.614292 1.992884 -2.567433 17 1 0 3.428773 1.724434 -4.866609 18 1 0 4.452484 -0.416294 -5.613950 19 1 0 4.651197 -2.304206 -3.994200 20 1 0 3.832053 -2.031103 -1.660205 21 1 0 2.679842 2.081065 -0.454738 22 1 0 1.986054 2.036002 1.863662 23 1 0 3.383370 0.976958 1.658720 24 1 0 1.925675 -1.024102 1.661691 25 1 0 1.624359 -0.080108 3.116476 26 1 0 -0.367909 0.958756 2.067316 27 6 0 -0.803456 -1.111393 2.263040 28 6 0 -0.554562 -2.455243 1.943704 29 6 0 -1.313578 -3.480402 2.507891 30 6 0 -2.340792 -3.183223 3.406212 31 6 0 -2.600190 -1.852408 3.734022 32 6 0 -1.837201 -0.830350 3.166000 33 1 0 -2.047201 0.204870 3.427467 34 1 0 -3.396639 -1.607070 4.432131 35 1 0 -2.932324 -3.981937 3.845880 36 1 0 -1.102115 -4.513969 2.245385 37 1 0 0.241347 -2.705640 1.246572 38 1 0 0.194790 -0.851331 -0.332203 39 1 0 -1.201356 0.201655 -0.142126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545769 0.000000 3 C 2.531293 1.545524 0.000000 4 C 2.957395 2.550015 1.535518 0.000000 5 C 2.549807 2.998913 2.550172 1.532072 0.000000 6 C 1.536376 2.554792 2.964041 2.531009 1.536612 7 H 2.171853 3.502474 3.955867 3.480670 2.172548 8 H 2.171951 2.838913 3.379841 2.809629 2.145418 9 O 3.022456 3.597353 2.959964 2.375024 1.439816 10 C 3.912519 4.796510 4.315133 3.655600 2.440548 11 C 4.805827 5.632245 5.070683 4.671877 3.685324 12 C 5.955329 6.923717 6.442826 5.970416 4.859619 13 C 6.349284 7.468398 7.109293 6.426860 5.123989 14 C 5.699005 6.856756 6.587583 5.727866 4.312440 15 C 4.477190 5.543360 5.249025 4.350155 2.916105 16 H 4.291496 5.336645 5.155989 4.103603 2.640320 17 H 6.344342 7.554968 7.376201 6.419358 4.968278 18 H 7.362474 8.524895 8.192360 7.505758 6.191144 19 H 6.753503 7.664646 7.144902 6.803203 5.801536 20 H 4.842687 5.451588 4.773379 4.638235 3.955609 21 H 3.499470 3.976548 3.487483 2.156457 1.097839 22 H 3.370369 2.831304 2.169786 1.099032 2.140805 23 H 3.947903 3.502590 2.177058 1.096031 2.155003 24 H 2.811231 2.173510 1.096518 2.158834 2.834943 25 H 3.484860 2.176769 1.096771 2.169264 3.493568 26 H 2.146527 1.101137 2.147056 2.765215 3.327374 27 C 2.547520 1.519620 2.548822 3.908444 4.424783 28 C 3.160980 2.550501 3.153675 4.589093 4.975438 29 C 4.454935 3.834901 4.451644 5.934011 6.370181 30 C 5.135917 4.341410 5.139859 6.622606 7.179669 31 C 4.785980 3.828471 4.795514 6.177412 6.817744 32 C 3.608466 2.536907 3.618841 4.896369 5.533033 33 H 3.821489 2.728069 3.836772 4.883521 5.567557 34 H 5.665722 4.690039 5.678447 6.997245 7.686662 35 H 6.187382 5.428221 6.191727 7.688577 8.252606 36 H 5.163368 4.701028 5.156421 6.612642 6.970069 37 H 3.040520 2.758611 3.023573 4.326281 4.540223 38 H 1.096924 2.172621 2.810387 3.367935 2.835880 39 H 1.096679 2.176877 3.484756 3.952305 3.494116 6 7 8 9 10 6 C 0.000000 7 H 1.095811 0.000000 8 H 1.099560 1.761132 0.000000 9 O 2.455101 2.705777 3.378755 0.000000 10 C 3.171867 2.929039 4.094082 1.367305 0.000000 11 C 4.383828 4.116154 5.385303 2.339369 1.403776 12 C 5.441135 4.957489 6.400055 3.627694 2.423127 13 C 5.574879 4.902686 6.400707 4.172451 2.809122 14 C 4.679398 3.955514 5.359836 3.707181 2.419217 15 C 3.380234 2.817129 4.079864 2.459523 1.401151 16 H 2.946752 2.395769 3.394916 2.758987 2.169773 17 H 5.201525 4.389299 5.719495 4.596783 3.398402 18 H 6.590033 5.850982 7.385677 5.258159 3.895187 19 H 6.391085 5.936260 7.388292 4.482505 3.403668 20 H 4.710381 4.637041 5.751201 2.516179 2.143730 21 H 2.179041 2.535173 2.441528 2.073719 2.623422 22 H 2.806914 3.804329 2.638450 3.317692 4.494698 23 H 3.473160 4.301834 3.800640 2.568546 3.753949 24 H 3.373363 4.188206 4.053206 2.674331 3.959246 25 H 3.958371 4.993565 4.198021 3.938956 5.305075 26 H 2.769422 3.772109 2.604673 4.263035 5.448377 27 C 3.910961 4.712282 4.229863 4.754131 5.902473 28 C 4.596809 5.234916 5.170394 4.895493 5.923509 29 C 5.938775 6.528681 6.467221 6.242774 7.218338 30 C 6.621918 7.276681 6.954730 7.274982 8.320787 31 C 6.172687 6.917735 6.294827 7.187744 8.313768 32 C 4.891821 5.709154 4.950858 6.049613 7.213147 33 H 4.874781 5.740048 4.690740 6.321225 7.503572 34 H 6.989512 7.743588 6.983307 8.161964 9.302789 35 H 7.687247 8.308816 8.022155 8.297370 9.312517 36 H 6.620022 7.117388 7.260914 6.633168 7.497552 37 H 4.340623 4.874410 5.105035 4.178939 5.110692 38 H 2.160510 2.473861 3.069884 2.747608 3.496108 39 H 2.168871 2.505045 2.486809 4.019275 4.742183 11 12 13 14 15 11 C 0.000000 12 C 1.390358 0.000000 13 C 2.422265 1.398923 0.000000 14 C 2.781973 2.406067 1.392878 0.000000 15 C 2.422786 2.794358 2.430621 1.398574 0.000000 16 H 3.414042 3.877816 3.403383 2.147977 1.083656 17 H 3.869067 3.395309 2.153579 1.087134 2.146223 18 H 3.407105 2.162856 1.086066 2.157295 3.414592 19 H 2.143604 1.087029 2.159886 3.394840 3.881349 20 H 1.085770 2.164560 3.414242 3.867544 3.396602 21 H 3.968770 4.961435 4.983126 3.993360 2.646859 22 H 5.631844 6.874406 7.185633 6.333137 4.946097 23 H 4.611478 5.890456 6.422273 5.833701 4.533706 24 H 4.437546 5.822078 6.660602 6.345800 5.104806 25 H 6.001419 7.386625 8.100173 7.595173 6.252115 26 H 6.440284 7.706618 8.118015 7.354408 6.005144 27 C 6.503333 7.780289 8.466521 8.010071 6.772664 28 C 6.223917 7.452307 8.306722 8.077988 6.960719 29 C 7.390874 8.561629 9.476000 9.335784 8.276103 30 C 8.626427 9.821326 10.664538 10.413866 9.294355 31 C 8.836922 10.079793 10.798202 10.370942 9.163791 32 C 7.881318 9.150682 9.782947 9.250217 7.991278 33 H 8.327933 9.598984 10.116910 9.448378 8.146201 34 H 9.879954 11.123997 11.803348 11.321908 10.097460 35 H 9.540635 10.701847 11.582875 11.390513 10.306799 36 H 7.467941 8.560189 9.566846 9.582582 8.623905 37 H 5.259126 6.468462 7.398738 7.286491 6.239768 38 H 4.118982 5.252655 5.804106 5.373476 4.269202 39 H 5.616472 6.650984 6.938776 6.249034 5.126112 16 17 18 19 20 16 H 0.000000 17 H 2.453906 0.000000 18 H 4.297016 2.487814 0.000000 19 H 4.964839 4.299460 2.495454 0.000000 20 H 4.300985 4.954565 4.315628 2.488597 0.000000 21 H 2.115551 4.489175 5.999711 5.970313 4.437417 22 H 4.475617 6.890215 8.246921 7.762405 5.689173 23 H 4.414064 6.568158 7.481703 6.657997 4.501667 24 H 5.240409 7.241025 7.725875 6.407514 3.960216 25 H 6.130586 8.381045 9.183227 8.041771 5.612216 26 H 5.607481 7.942315 9.172175 8.519408 6.361866 27 C 6.682141 8.762738 9.495001 8.386244 6.142121 28 C 7.083631 8.928439 9.292253 7.898192 5.693017 29 C 8.434687 10.196247 10.421158 8.901639 6.778717 30 C 9.328954 11.216619 11.626170 10.218938 8.068455 31 C 9.037999 11.095632 11.797763 10.607174 8.396628 32 C 7.788370 9.938823 10.808289 9.774458 7.541518 33 H 7.801625 10.054206 11.152532 10.307528 8.090093 34 H 9.903781 12.006321 12.804313 11.672906 9.463104 35 H 10.372754 12.203839 12.519488 11.035915 8.937534 36 H 8.905843 10.489379 10.460098 8.770181 6.764929 37 H 6.500279 8.194889 8.369082 6.861021 4.668781 38 H 4.351989 6.136290 6.798093 5.948162 4.047855 39 H 4.863104 6.788054 7.892314 7.441114 5.711827 21 22 23 24 25 21 H 0.000000 22 H 2.420402 0.000000 23 H 2.486103 1.765239 0.000000 24 H 3.832767 3.067356 2.475707 0.000000 25 H 4.305610 2.485616 2.517253 1.760204 0.000000 26 H 4.112070 2.596744 3.773511 3.058887 2.479739 27 C 5.450823 4.224566 4.717619 2.795961 2.772397 28 C 6.065639 5.160660 5.231494 2.877372 3.429920 29 C 7.460194 6.460132 6.530733 4.152376 4.534738 30 C 8.235680 6.952796 7.288818 5.089981 5.043381 31 C 7.803631 6.296952 6.936511 5.046197 4.622686 32 C 6.479950 4.952710 5.726484 4.057059 3.542275 33 H 6.398168 4.697412 5.763306 4.517974 3.695711 34 H 8.625975 6.988733 7.767724 6.028451 5.410451 35 H 9.314060 8.020923 8.322397 6.092588 6.043149 36 H 8.067734 7.251525 7.114354 4.656972 5.277460 37 H 5.635002 5.089987 4.858364 2.415958 3.507518 38 H 3.845705 4.045632 4.180127 2.646020 3.812064 39 H 4.323610 4.188984 4.986367 3.812422 4.322330 26 27 28 29 30 26 H 0.000000 27 C 2.124506 0.000000 28 C 3.421331 1.403516 0.000000 29 C 4.560100 2.435648 1.394763 0.000000 30 C 4.779215 2.821830 2.420641 1.396590 0.000000 31 C 3.957730 2.437446 2.784464 2.410214 1.394925 32 C 2.562582 1.401053 2.404048 2.780298 2.418122 33 H 2.288750 2.152984 3.392009 3.868469 3.400856 34 H 4.620500 3.416907 3.871572 3.398707 2.156752 35 H 5.843796 3.908642 3.406291 2.159187 1.086812 36 H 5.524625 3.415704 2.151553 1.087147 2.157018 37 H 3.804288 2.160195 1.087273 2.146853 3.399938 38 H 3.057897 2.792743 2.883368 4.153712 5.083566 39 H 2.479812 2.768979 3.439206 4.537921 5.034523 31 32 33 34 35 31 C 0.000000 32 C 1.396210 0.000000 33 H 2.152246 1.088185 0.000000 34 H 1.087142 2.153655 2.472541 0.000000 35 H 2.158175 3.405001 4.299752 2.489834 0.000000 36 H 3.397673 3.867419 4.955598 4.300787 2.488836 37 H 3.871660 3.394301 4.297071 4.958789 4.296222 38 H 5.034705 4.045597 4.503021 6.014016 6.085713 39 H 4.604393 3.523214 3.668441 5.386519 6.033481 36 37 38 39 36 H 0.000000 37 H 2.464259 0.000000 38 H 4.662707 2.435807 0.000000 39 H 5.286509 3.530189 1.759015 0.000000 Stoichiometry C18H20O Framework group C1[X(C18H20O)] Deg. of freedom 111 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 0.693322 -0.546364 -1.111308 2 6 0 1.754157 -0.965797 -0.068184 3 6 0 1.115562 -1.026319 1.337937 4 6 0 -0.112264 -1.948014 1.365099 5 6 0 -1.160195 -1.558443 0.317569 6 6 0 -0.535844 -1.467684 -1.083548 7 1 0 -1.282292 -1.120812 -1.806940 8 1 0 -0.248053 -2.483817 -1.389622 9 8 0 -1.685663 -0.284429 0.734513 10 6 0 -2.896490 0.156175 0.277032 11 6 0 -3.281289 1.426310 0.734498 12 6 0 -4.502809 1.968834 0.351546 13 6 0 -5.362437 1.259079 -0.493600 14 6 0 -4.977078 -0.000142 -0.947438 15 6 0 -3.751256 -0.559122 -0.572056 16 1 0 -3.478515 -1.539009 -0.945880 17 1 0 -5.631623 -0.564785 -1.606688 18 1 0 -6.315831 1.684440 -0.793014 19 1 0 -4.786173 2.952756 0.716558 20 1 0 -2.605396 1.963089 1.393233 21 1 0 -1.971338 -2.298135 0.329933 22 1 0 0.195425 -2.983526 1.162834 23 1 0 -0.577923 -1.938838 2.357249 24 1 0 0.813972 -0.018500 1.647282 25 1 0 1.857575 -1.372146 2.067819 26 1 0 2.076389 -1.987062 -0.324482 27 6 0 2.988588 -0.080495 -0.109021 28 6 0 2.916640 1.290459 0.182807 29 6 0 4.055296 2.094855 0.140704 30 6 0 5.294104 1.544291 -0.195003 31 6 0 5.382028 0.183164 -0.487267 32 6 0 4.238780 -0.617138 -0.443663 33 1 0 4.317121 -1.677861 -0.673614 34 1 0 6.340159 -0.258363 -0.749788 35 1 0 6.181429 2.170976 -0.227880 36 1 0 3.974873 3.154318 0.370833 37 1 0 1.960781 1.736477 0.446557 38 1 0 0.374407 0.484285 -0.913072 39 1 0 1.137429 -0.549939 -2.114035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9208505 0.1625267 0.1503375 Standard basis: 6-31G(d) (6D, 7F) There are 325 symmetry adapted cartesian basis functions of A symmetry. There are 325 symmetry adapted basis functions of A symmetry. 325 basis functions, 612 primitive gaussians, 325 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1338.1324878346 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. NBasis= 325 RedAO= T EigKep= 4.60D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Initial guess from the checkpoint file: "/scratch/webmo-13362/379830/Gau-15901.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) = -773.193065778 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 325 NBasis= 325 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 325 NOA= 68 NOB= 68 NVA= 257 NVB= 257 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 2.22D+02 6.39D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 4.10D+01 1.00D+00. 117 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.55D-01 4.87D-02. 117 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 6.67D-04 1.64D-03. 117 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 6.00D-07 4.81D-05. 78 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 4.64D-10 1.66D-06. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.98D-13 4.18D-08. 2 vectors produced by pass 7 Test12= 1.75D-14 1.00D-09 XBig12= 3.39D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 668 with 120 vectors. Isotropic polarizability for W= 0.000000 182.35 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16942 -10.24390 -10.24295 -10.19019 -10.18898 Alpha occ. eigenvalues -- -10.18735 -10.18611 -10.18492 -10.18490 -10.18477 Alpha occ. eigenvalues -- -10.18455 -10.18367 -10.18345 -10.18264 -10.18223 Alpha occ. eigenvalues -- -10.18007 -10.17949 -10.17923 -10.17852 -1.05490 Alpha occ. eigenvalues -- -0.85433 -0.84526 -0.82476 -0.77220 -0.74538 Alpha occ. eigenvalues -- -0.74068 -0.73749 -0.73125 -0.70777 -0.63320 Alpha occ. eigenvalues -- -0.61708 -0.60645 -0.59904 -0.59440 -0.56912 Alpha occ. eigenvalues -- -0.55036 -0.51773 -0.50877 -0.48763 -0.48052 Alpha occ. eigenvalues -- -0.46370 -0.45753 -0.44681 -0.44165 -0.43275 Alpha occ. eigenvalues -- -0.42644 -0.41668 -0.41307 -0.40954 -0.39906 Alpha occ. eigenvalues -- -0.38248 -0.38082 -0.37755 -0.36579 -0.35543 Alpha occ. eigenvalues -- -0.35167 -0.34858 -0.34451 -0.34175 -0.32668 Alpha occ. eigenvalues -- -0.32286 -0.30921 -0.29977 -0.29727 -0.24572 Alpha occ. eigenvalues -- -0.24390 -0.23533 -0.21302 Alpha virt. eigenvalues -- 0.00314 0.00414 0.00652 0.01806 0.08186 Alpha virt. eigenvalues -- 0.09057 0.09518 0.10926 0.12300 0.13361 Alpha virt. eigenvalues -- 0.13652 0.14392 0.15469 0.15599 0.15854 Alpha virt. eigenvalues -- 0.16194 0.16741 0.16990 0.17593 0.18204 Alpha virt. eigenvalues -- 0.18230 0.18590 0.18860 0.19313 0.20009 Alpha virt. eigenvalues -- 0.20817 0.22020 0.23653 0.24454 0.24667 Alpha virt. eigenvalues -- 0.25294 0.26730 0.27289 0.28752 0.29139 Alpha virt. eigenvalues -- 0.30893 0.31149 0.31998 0.34176 0.34693 Alpha virt. eigenvalues -- 0.35581 0.35908 0.37054 0.47149 0.47686 Alpha virt. eigenvalues -- 0.50313 0.51202 0.52091 0.52438 0.53696 Alpha virt. eigenvalues -- 0.54231 0.54383 0.55117 0.55437 0.56306 Alpha virt. eigenvalues -- 0.56591 0.57154 0.57675 0.58540 0.59866 Alpha virt. eigenvalues -- 0.60024 0.60156 0.60488 0.61026 0.61473 Alpha virt. eigenvalues -- 0.61627 0.61937 0.62312 0.62535 0.62782 Alpha virt. eigenvalues -- 0.63542 0.64232 0.65590 0.66496 0.67333 Alpha virt. eigenvalues -- 0.67953 0.68404 0.68959 0.71704 0.73838 Alpha virt. eigenvalues -- 0.74990 0.76736 0.77629 0.78005 0.79283 Alpha virt. eigenvalues -- 0.79608 0.82934 0.83666 0.84343 0.84453 Alpha virt. eigenvalues -- 0.84552 0.85182 0.85785 0.85856 0.86609 Alpha virt. eigenvalues -- 0.87246 0.88241 0.88379 0.90127 0.90791 Alpha virt. eigenvalues -- 0.91430 0.91933 0.92984 0.93437 0.94418 Alpha virt. eigenvalues -- 0.94775 0.95603 0.96860 0.97341 0.98159 Alpha virt. eigenvalues -- 0.98939 1.00093 1.01376 1.02540 1.04328 Alpha virt. eigenvalues -- 1.07185 1.08225 1.09291 1.11009 1.12405 Alpha virt. eigenvalues -- 1.13194 1.15962 1.16679 1.18277 1.19355 Alpha virt. eigenvalues -- 1.19970 1.21520 1.22722 1.25734 1.27339 Alpha virt. eigenvalues -- 1.30343 1.32462 1.34354 1.36981 1.37830 Alpha virt. eigenvalues -- 1.40787 1.43737 1.44058 1.45016 1.45129 Alpha virt. eigenvalues -- 1.47012 1.48118 1.49016 1.49190 1.49735 Alpha virt. eigenvalues -- 1.50416 1.51370 1.51870 1.52169 1.57146 Alpha virt. eigenvalues -- 1.61871 1.64942 1.67636 1.71199 1.72210 Alpha virt. eigenvalues -- 1.73862 1.75471 1.78286 1.79479 1.80350 Alpha virt. eigenvalues -- 1.81737 1.83153 1.84752 1.85197 1.87323 Alpha virt. eigenvalues -- 1.90067 1.90378 1.92486 1.92942 1.95627 Alpha virt. eigenvalues -- 1.96304 1.96728 1.96949 1.98447 1.98979 Alpha virt. eigenvalues -- 1.99230 2.00630 2.02144 2.03486 2.04492 Alpha virt. eigenvalues -- 2.06882 2.07828 2.09134 2.10352 2.12370 Alpha virt. eigenvalues -- 2.14294 2.15060 2.15182 2.15416 2.16157 Alpha virt. eigenvalues -- 2.18230 2.18590 2.20331 2.21116 2.25390 Alpha virt. eigenvalues -- 2.26226 2.29248 2.30919 2.31359 2.31496 Alpha virt. eigenvalues -- 2.31820 2.31898 2.34810 2.36388 2.40404 Alpha virt. eigenvalues -- 2.42976 2.44380 2.45754 2.47533 2.52402 Alpha virt. eigenvalues -- 2.54095 2.55767 2.58547 2.59335 2.62152 Alpha virt. eigenvalues -- 2.63802 2.65592 2.65984 2.67265 2.68939 Alpha virt. eigenvalues -- 2.70824 2.72125 2.72767 2.73469 2.75471 Alpha virt. eigenvalues -- 2.75652 2.75805 2.76724 2.81179 2.81729 Alpha virt. eigenvalues -- 2.82865 2.92751 2.96211 3.03962 3.08109 Alpha virt. eigenvalues -- 3.21399 3.41562 3.43021 4.08419 4.09561 Alpha virt. eigenvalues -- 4.09742 4.12203 4.12373 4.15367 4.18298 Alpha virt. eigenvalues -- 4.24186 4.27025 4.33262 4.33809 4.37548 Alpha virt. eigenvalues -- 4.41345 4.46578 4.57028 4.60838 4.68672 Alpha virt. eigenvalues -- 4.72225 4.76185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067064 0.365540 -0.043864 -0.017578 -0.030681 0.339741 2 C 0.365540 5.060542 0.365888 -0.033198 -0.011187 -0.031788 3 C -0.043864 0.365888 5.065406 0.345449 -0.028873 -0.019863 4 C -0.017578 -0.033198 0.345449 5.083031 0.386884 -0.051091 5 C -0.030681 -0.011187 -0.028873 0.386884 4.799415 0.360024 6 C 0.339741 -0.031788 -0.019863 -0.051091 0.360024 5.147516 7 H -0.029742 0.003904 -0.000056 0.005045 -0.032422 0.364641 8 H -0.037129 -0.004915 -0.000343 -0.001728 -0.031459 0.352599 9 O -0.000848 -0.002327 -0.001535 -0.052339 0.199009 -0.045534 10 C 0.000278 -0.000031 0.000032 0.003197 -0.028402 -0.004137 11 C -0.000010 0.000006 -0.000007 -0.000264 0.003554 -0.000114 12 C -0.000001 0.000000 0.000000 0.000004 -0.000133 0.000010 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C -0.000004 0.000000 0.000000 -0.000006 0.000537 0.000000 15 C 0.000108 -0.000006 -0.000003 0.000255 -0.004186 -0.002616 16 H 0.000038 -0.000001 0.000000 -0.000075 0.002916 -0.001038 17 H 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000002 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 20 H 0.000005 -0.000002 -0.000003 -0.000029 -0.000334 0.000009 21 H 0.005544 -0.000194 0.005523 -0.043305 0.365331 -0.059968 22 H -0.000613 -0.004847 -0.038132 0.359231 -0.036353 0.000433 23 H -0.000044 0.004070 -0.030819 0.362145 -0.030979 0.005710 24 H -0.005601 -0.036678 0.369973 -0.035639 -0.009443 0.000349 25 H 0.005628 -0.035291 0.365744 -0.032269 0.004449 -0.000059 26 H -0.049950 0.357946 -0.049737 -0.002378 -0.001836 -0.002393 27 C -0.037676 0.367067 -0.038029 0.003675 0.000166 0.003575 28 C -0.005948 -0.061564 -0.005822 0.000278 0.000003 0.000273 29 C 0.000208 0.005827 0.000227 0.000001 0.000000 0.000001 30 C 0.000014 0.000408 0.000013 0.000000 0.000000 0.000000 31 C -0.000229 0.006712 -0.000225 0.000002 0.000000 0.000002 32 C -0.000003 -0.041536 0.000147 -0.000077 -0.000004 -0.000073 33 H 0.000219 -0.011892 0.000206 -0.000017 0.000000 -0.000019 34 H 0.000002 -0.000170 0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 36 H -0.000001 -0.000177 -0.000001 0.000000 0.000000 0.000000 37 H 0.000775 -0.008370 0.000892 -0.000112 0.000010 -0.000109 38 H 0.370104 -0.037507 -0.005296 -0.000208 -0.008103 -0.035724 39 H 0.366097 -0.035302 0.005552 0.000026 0.004314 -0.032148 7 8 9 10 11 12 1 C -0.029742 -0.037129 -0.000848 0.000278 -0.000010 -0.000001 2 C 0.003904 -0.004915 -0.002327 -0.000031 0.000006 0.000000 3 C -0.000056 -0.000343 -0.001535 0.000032 -0.000007 0.000000 4 C 0.005045 -0.001728 -0.052339 0.003197 -0.000264 0.000004 5 C -0.032422 -0.031459 0.199009 -0.028402 0.003554 -0.000133 6 C 0.364641 0.352599 -0.045534 -0.004137 -0.000114 0.000010 7 H 0.578978 -0.033324 -0.004018 0.002908 -0.000167 -0.000010 8 H -0.033324 0.612700 0.003391 0.000104 0.000003 0.000000 9 O -0.004018 0.003391 8.313380 0.262308 -0.053071 0.003230 10 C 0.002908 0.000104 0.262308 4.503472 0.537960 -0.012324 11 C -0.000167 0.000003 -0.053071 0.537960 4.985982 0.537506 12 C -0.000010 0.000000 0.003230 -0.012324 0.537506 4.850310 13 C -0.000006 0.000000 0.000196 -0.038603 -0.038056 0.542672 14 C -0.000009 0.000001 0.003504 -0.001480 -0.037776 -0.026547 15 C 0.004810 -0.000158 -0.058043 0.474697 -0.070181 -0.039601 16 H 0.001243 0.000192 -0.006723 -0.045310 0.004801 0.000489 17 H -0.000004 0.000000 -0.000051 0.003138 0.000799 0.004694 18 H 0.000000 0.000000 0.000002 0.000608 0.004616 -0.043539 19 H 0.000000 0.000000 -0.000060 0.004267 -0.041219 0.358609 20 H -0.000005 0.000000 0.000144 -0.039087 0.344882 -0.043425 21 H -0.004812 -0.000305 -0.037385 -0.006103 0.000267 0.000000 22 H -0.000050 0.001896 0.003482 -0.000068 0.000004 0.000000 23 H -0.000167 -0.000135 0.001715 0.000109 -0.000046 0.000000 24 H -0.000023 0.000068 0.008114 0.000155 -0.000026 0.000000 25 H 0.000013 -0.000027 0.000069 -0.000001 0.000000 0.000000 26 H -0.000028 0.005328 0.000027 0.000003 0.000000 0.000000 27 C -0.000092 -0.000017 0.000072 0.000000 0.000000 0.000000 28 C -0.000005 0.000005 -0.000049 -0.000001 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000004 0.000000 -0.000006 -0.000001 0.000001 0.000000 38 H -0.003797 0.005713 0.006957 0.000975 -0.000014 -0.000003 39 H -0.002448 -0.004544 0.000086 -0.000038 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000004 0.000108 0.000038 0.000000 0.000000 2 C 0.000000 0.000000 -0.000006 -0.000001 0.000000 0.000000 3 C 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 4 C 0.000000 -0.000006 0.000255 -0.000075 0.000000 0.000000 5 C 0.000000 0.000537 -0.004186 0.002916 -0.000005 0.000000 6 C 0.000000 0.000000 -0.002616 -0.001038 -0.000002 0.000000 7 H -0.000006 -0.000009 0.004810 0.001243 -0.000004 0.000000 8 H 0.000000 0.000001 -0.000158 0.000192 0.000000 0.000000 9 O 0.000196 0.003504 -0.058043 -0.006723 -0.000051 0.000002 10 C -0.038603 -0.001480 0.474697 -0.045310 0.003138 0.000608 11 C -0.038056 -0.037776 -0.070181 0.004801 0.000799 0.004616 12 C 0.542672 -0.026547 -0.039601 0.000489 0.004694 -0.043539 13 C 4.864758 0.556808 -0.037384 0.004452 -0.041707 0.359983 14 C 0.556808 4.859460 0.506316 -0.039946 0.356399 -0.043128 15 C -0.037384 0.506316 5.086504 0.351717 -0.039752 0.005048 16 H 0.004452 -0.039946 0.351717 0.595415 -0.005960 -0.000171 17 H -0.041707 0.356399 -0.039752 -0.005960 0.600251 -0.005568 18 H 0.359983 -0.043128 0.005048 -0.000171 -0.005568 0.603733 19 H -0.043892 0.005055 0.000461 0.000015 -0.000204 -0.005548 20 H 0.005091 0.000028 0.007656 -0.000167 0.000015 -0.000155 21 H -0.000008 -0.000171 0.005695 0.004513 0.000011 0.000000 22 H 0.000000 0.000000 0.000003 0.000017 0.000000 0.000000 23 H 0.000000 0.000000 0.000020 0.000002 0.000000 0.000000 24 H 0.000000 0.000000 0.000019 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000001 -0.000003 -0.000022 0.000011 0.000000 0.000000 39 H 0.000000 0.000000 0.000002 0.000001 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000005 0.005544 -0.000613 -0.000044 -0.005601 2 C 0.000000 -0.000002 -0.000194 -0.004847 0.004070 -0.036678 3 C 0.000000 -0.000003 0.005523 -0.038132 -0.030819 0.369973 4 C 0.000000 -0.000029 -0.043305 0.359231 0.362145 -0.035639 5 C 0.000002 -0.000334 0.365331 -0.036353 -0.030979 -0.009443 6 C 0.000000 0.000009 -0.059968 0.000433 0.005710 0.000349 7 H 0.000000 -0.000005 -0.004812 -0.000050 -0.000167 -0.000023 8 H 0.000000 0.000000 -0.000305 0.001896 -0.000135 0.000068 9 O -0.000060 0.000144 -0.037385 0.003482 0.001715 0.008114 10 C 0.004267 -0.039087 -0.006103 -0.000068 0.000109 0.000155 11 C -0.041219 0.344882 0.000267 0.000004 -0.000046 -0.000026 12 C 0.358609 -0.043425 0.000000 0.000000 0.000000 0.000000 13 C -0.043892 0.005091 -0.000008 0.000000 0.000000 0.000000 14 C 0.005055 0.000028 -0.000171 0.000000 0.000000 0.000000 15 C 0.000461 0.007656 0.005695 0.000003 0.000020 0.000019 16 H 0.000015 -0.000167 0.004513 0.000017 0.000002 0.000000 17 H -0.000204 0.000015 0.000011 0.000000 0.000000 0.000000 18 H -0.005548 -0.000155 0.000000 0.000000 0.000000 0.000000 19 H 0.600423 -0.006600 0.000000 0.000000 0.000000 0.000000 20 H -0.006600 0.598797 0.000041 0.000001 0.000010 0.000156 21 H 0.000000 0.000041 0.641049 -0.002270 -0.004140 0.000122 22 H 0.000000 0.000001 -0.002270 0.610156 -0.031359 0.005675 23 H 0.000000 0.000010 -0.004140 -0.031359 0.581353 -0.003307 24 H 0.000000 0.000156 0.000122 0.005675 -0.003307 0.579009 25 H 0.000000 0.000000 -0.000115 -0.004882 -0.002495 -0.035240 26 H 0.000000 0.000000 -0.000089 0.005347 -0.000041 0.006019 27 C 0.000000 0.000000 0.000009 -0.000033 -0.000095 -0.006679 28 C 0.000000 -0.000001 -0.000001 0.000006 -0.000005 0.004054 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000057 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 32 C 0.000000 0.000000 0.000000 -0.000007 0.000001 0.000007 33 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000003 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 37 H 0.000000 0.000005 0.000000 0.000000 0.000005 0.002842 38 H 0.000000 0.000051 0.000138 0.000089 -0.000036 0.003537 39 H 0.000000 0.000000 -0.000120 -0.000033 0.000013 -0.000014 25 26 27 28 29 30 1 C 0.005628 -0.049950 -0.037676 -0.005948 0.000208 0.000014 2 C -0.035291 0.357946 0.367067 -0.061564 0.005827 0.000408 3 C 0.365744 -0.049737 -0.038029 -0.005822 0.000227 0.000013 4 C -0.032269 -0.002378 0.003675 0.000278 0.000001 0.000000 5 C 0.004449 -0.001836 0.000166 0.000003 0.000000 0.000000 6 C -0.000059 -0.002393 0.003575 0.000273 0.000001 0.000000 7 H 0.000013 -0.000028 -0.000092 -0.000005 0.000000 0.000000 8 H -0.000027 0.005328 -0.000017 0.000005 0.000000 0.000000 9 O 0.000069 0.000027 0.000072 -0.000049 0.000000 0.000000 10 C -0.000001 0.000003 0.000000 -0.000001 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 21 H -0.000115 -0.000089 0.000009 -0.000001 0.000000 0.000000 22 H -0.004882 0.005347 -0.000033 0.000006 0.000000 0.000000 23 H -0.002495 -0.000041 -0.000095 -0.000005 0.000000 0.000000 24 H -0.035240 0.006019 -0.006679 0.004054 -0.000057 -0.000003 25 H 0.600072 -0.004715 -0.000085 -0.000062 -0.000061 -0.000008 26 H -0.004715 0.653442 -0.041723 0.006275 -0.000182 -0.000005 27 C -0.000085 -0.041723 4.638868 0.533062 -0.016228 -0.033678 28 C -0.000062 0.006275 0.533062 4.994672 0.523055 -0.036025 29 C -0.000061 -0.000182 -0.016228 0.523055 4.868179 0.548892 30 C -0.000008 -0.000005 -0.033678 -0.036025 0.548892 4.853846 31 C -0.000044 0.000346 -0.018766 -0.046442 -0.026633 0.553075 32 C 0.001374 -0.008383 0.547536 -0.049464 -0.045770 -0.036406 33 H 0.000057 0.008771 -0.042626 0.006632 0.000357 0.004857 34 H 0.000001 -0.000012 0.003682 0.000809 0.004647 -0.043705 35 H 0.000000 0.000000 0.000717 0.004736 -0.043180 0.358249 36 H 0.000000 0.000003 0.003403 -0.039857 0.356375 -0.043296 37 H 0.000079 0.000034 -0.045651 0.353968 -0.044513 0.004677 38 H -0.000015 0.006067 -0.006439 0.004093 -0.000066 -0.000003 39 H -0.000164 -0.004644 -0.000157 -0.000061 -0.000058 -0.000008 31 32 33 34 35 36 1 C -0.000229 -0.000003 0.000219 0.000002 0.000000 -0.000001 2 C 0.006712 -0.041536 -0.011892 -0.000170 0.000007 -0.000177 3 C -0.000225 0.000147 0.000206 0.000002 0.000000 -0.000001 4 C 0.000002 -0.000077 -0.000017 0.000000 0.000000 0.000000 5 C 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 6 C 0.000002 -0.000073 -0.000019 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000007 -0.000001 0.000000 0.000000 0.000000 23 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 24 H 0.000009 0.000007 0.000003 0.000000 0.000000 0.000005 25 H -0.000044 0.001374 0.000057 0.000001 0.000000 0.000000 26 H 0.000346 -0.008383 0.008771 -0.000012 0.000000 0.000003 27 C -0.018766 0.547536 -0.042626 0.003682 0.000717 0.003403 28 C -0.046442 -0.049464 0.006632 0.000809 0.004736 -0.039857 29 C -0.026633 -0.045770 0.000357 0.004647 -0.043180 0.356375 30 C 0.553075 -0.036406 0.004857 -0.043705 0.358249 -0.043296 31 C 4.875491 0.514334 -0.048035 0.355822 -0.043445 0.004609 32 C 0.514334 4.989644 0.351375 -0.039355 0.004664 0.000895 33 H -0.048035 0.351375 0.615327 -0.005683 -0.000183 0.000018 34 H 0.355822 -0.039355 -0.005683 0.603336 -0.005625 -0.000192 35 H -0.043445 0.004664 -0.000183 -0.005625 0.603350 -0.005517 36 H 0.004609 0.000895 0.000018 -0.000192 -0.005517 0.601853 37 H 0.000425 0.006013 -0.000183 0.000018 -0.000183 -0.005524 38 H 0.000008 0.000021 0.000004 0.000000 0.000000 0.000005 39 H -0.000047 0.001451 0.000064 0.000001 0.000000 0.000000 37 38 39 1 C 0.000775 0.370104 0.366097 2 C -0.008370 -0.037507 -0.035302 3 C 0.000892 -0.005296 0.005552 4 C -0.000112 -0.000208 0.000026 5 C 0.000010 -0.008103 0.004314 6 C -0.000109 -0.035724 -0.032148 7 H 0.000004 -0.003797 -0.002448 8 H 0.000000 0.005713 -0.004544 9 O -0.000006 0.006957 0.000086 10 C -0.000001 0.000975 -0.000038 11 C 0.000001 -0.000014 -0.000001 12 C 0.000000 -0.000003 0.000000 13 C 0.000000 0.000001 0.000000 14 C 0.000000 -0.000003 0.000000 15 C 0.000000 -0.000022 0.000002 16 H 0.000000 0.000011 0.000001 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 H 0.000005 0.000051 0.000000 21 H 0.000000 0.000138 -0.000120 22 H 0.000000 0.000089 -0.000033 23 H 0.000005 -0.000036 0.000013 24 H 0.002842 0.003537 -0.000014 25 H 0.000079 -0.000015 -0.000164 26 H 0.000034 0.006067 -0.004644 27 C -0.045651 -0.006439 -0.000157 28 C 0.353968 0.004093 -0.000061 29 C -0.044513 -0.000066 -0.000058 30 C 0.004677 -0.000003 -0.000008 31 C 0.000425 0.000008 -0.000047 32 C 0.006013 0.000021 0.001451 33 H -0.000183 0.000004 0.000064 34 H 0.000018 0.000000 0.000001 35 H -0.000183 0.000000 0.000000 36 H -0.005524 0.000005 0.000000 37 H 0.602154 0.002762 0.000078 38 H 0.002762 0.580956 -0.035070 39 H 0.000078 -0.035070 0.598271 Mulliken charges: 1 1 C -0.261445 2 C -0.180934 3 C -0.262448 4 C -0.278912 5 C 0.127787 6 C -0.288209 7 H 0.149637 8 H 0.132091 9 O -0.543696 10 C 0.381375 11 C -0.179430 12 C -0.131942 13 C -0.134307 14 C -0.139036 15 C -0.191359 16 H 0.133571 17 H 0.127944 18 H 0.124121 19 H 0.128691 20 H 0.132919 21 H 0.130743 22 H 0.132307 23 H 0.148516 24 H 0.152594 25 H 0.138047 26 H 0.116507 27 C 0.186142 28 C -0.186616 29 C -0.131021 30 C -0.130894 31 C -0.126970 32 C -0.196378 33 H 0.120749 34 H 0.126424 35 H 0.126411 36 H 0.127398 37 H 0.129910 38 H 0.150811 39 H 0.138900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028267 2 C -0.064427 3 C 0.028193 4 C 0.001911 5 C 0.258529 6 C -0.006481 9 O -0.543696 10 C 0.381375 11 C -0.046510 12 C -0.003251 13 C -0.010186 14 C -0.011091 15 C -0.057788 27 C 0.186142 28 C -0.056705 29 C -0.003623 30 C -0.004483 31 C -0.000546 32 C -0.075629 APT charges: 1 1 C 0.079321 2 C 0.126342 3 C 0.070323 4 C 0.096172 5 C 0.587855 6 C 0.039817 7 H -0.043465 8 H -0.048708 9 O -0.996354 10 C 0.708316 11 C -0.169089 12 C 0.085268 13 C -0.134472 14 C 0.093313 15 C -0.198071 16 H 0.042302 17 H 0.007676 18 H 0.012167 19 H 0.009808 20 H 0.039102 21 H -0.087813 22 H -0.052099 23 H -0.051249 24 H -0.006243 25 H -0.049813 26 H -0.068378 27 C 0.074298 28 C -0.079259 29 C 0.017490 30 C -0.047302 31 C 0.009010 32 C -0.063193 33 H 0.014328 34 H 0.003103 35 H 0.008698 36 H 0.007137 37 H 0.022698 38 H -0.011774 39 H -0.047263 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020284 2 C 0.057964 3 C 0.014267 4 C -0.007177 5 C 0.500042 6 C -0.052355 9 O -0.996354 10 C 0.708316 11 C -0.129987 12 C 0.095076 13 C -0.122305 14 C 0.100989 15 C -0.155769 27 C 0.074298 28 C -0.056561 29 C 0.024627 30 C -0.038604 31 C 0.012113 32 C -0.048865 Electronic spatial extent (au): = 7129.5575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1681 Y= -1.1075 Z= -0.4459 Tot= 1.2057 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.3678 YY= -103.8403 ZZ= -115.0899 XY= -0.1053 XZ= 1.8928 YZ= 3.2656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0648 YY= 5.5924 ZZ= -5.6572 XY= -0.1053 XZ= 1.8928 YZ= 3.2656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0304 YYY= 4.0316 ZZZ= 5.7048 XYY= -1.9435 XXY= 11.2195 XXZ= -26.9931 XZZ= -9.5884 YZZ= -6.3885 YYZ= 7.4111 XYZ= -3.7959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7618.6058 YYYY= -1201.5945 ZZZZ= -554.7723 XXXY= -32.4662 XXXZ= 54.8705 YYYX= 7.9483 YYYZ= 22.2170 ZZZX= 2.6400 ZZZY= 0.6071 XXYY= -1433.8353 XXZZ= -1502.2588 YYZZ= -304.5078 XXYZ= 43.7129 YYXZ= -9.7653 ZZXY= -3.5827 N-N= 1.338132487835D+03 E-N=-4.468507223055D+03 KE= 7.656867463582D+02 Exact polarizability: 245.550 -7.731 184.154 9.276 18.458 117.351 Approx polarizability: 325.447 -17.171 308.967 18.123 43.666 185.603 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.6607 0.0004 0.0007 0.0008 5.6897 8.1807 Low frequencies --- 22.1083 28.1337 49.2532 Diagonal vibrational polarizability: 15.9013190 6.3565376 12.0987341 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 -- 22.0042 28.0851 49.2244 Red. masses -- 5.1011 3.9019 3.7975 Frc consts -- 0.0015 0.0018 0.0054 IR Inten -- 0.0400 0.0128 0.0248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.02 -0.01 -0.04 -0.06 0.03 -0.09 0.02 2 6 -0.02 -0.05 0.00 0.00 -0.02 -0.06 0.01 -0.05 0.07 3 6 0.00 -0.10 0.01 0.01 -0.03 -0.06 -0.02 0.00 0.05 4 6 0.01 -0.12 0.01 0.01 -0.03 -0.05 -0.03 0.01 0.06 5 6 -0.01 -0.10 0.04 0.00 -0.02 -0.04 -0.01 -0.01 0.03 6 6 -0.03 -0.08 0.03 -0.01 -0.04 -0.04 0.03 -0.08 0.04 7 1 -0.05 -0.09 0.04 -0.01 -0.05 -0.04 0.05 -0.10 0.00 8 1 -0.02 -0.08 0.02 -0.01 -0.04 -0.03 0.02 -0.10 0.09 9 8 0.01 -0.10 0.08 0.03 -0.01 -0.03 0.02 0.01 -0.01 10 6 0.06 -0.03 0.03 0.02 0.00 0.00 0.02 0.02 -0.01 11 6 0.16 0.03 -0.06 0.05 0.00 0.03 -0.07 -0.07 0.16 12 6 0.21 0.11 -0.11 0.04 0.02 0.06 -0.06 -0.06 0.16 13 6 0.17 0.14 -0.08 0.02 0.04 0.08 0.03 0.04 -0.02 14 6 0.07 0.07 0.00 -0.01 0.04 0.05 0.12 0.12 -0.18 15 6 0.01 -0.01 0.06 0.00 0.02 0.02 0.11 0.11 -0.17 16 1 -0.06 -0.06 0.13 -0.02 0.02 0.00 0.18 0.18 -0.30 17 1 0.03 0.09 0.03 -0.03 0.05 0.06 0.19 0.19 -0.31 18 1 0.21 0.20 -0.13 0.01 0.05 0.11 0.04 0.04 -0.02 19 1 0.29 0.16 -0.18 0.06 0.02 0.08 -0.13 -0.13 0.29 20 1 0.20 0.02 -0.08 0.07 -0.01 0.02 -0.14 -0.14 0.29 21 1 -0.01 -0.10 0.05 -0.01 -0.01 -0.02 -0.03 0.02 0.04 22 1 0.02 -0.11 -0.02 0.01 -0.03 -0.05 -0.03 0.00 0.09 23 1 0.03 -0.15 0.02 0.02 -0.03 -0.04 -0.04 0.03 0.05 24 1 -0.01 -0.12 0.05 0.01 -0.03 -0.05 -0.03 0.01 0.02 25 1 0.02 -0.11 -0.01 0.02 -0.03 -0.07 -0.04 0.02 0.08 26 1 0.01 -0.03 -0.02 0.02 -0.02 -0.06 0.03 -0.05 0.11 27 6 -0.06 0.00 0.00 -0.02 0.00 -0.04 -0.01 -0.02 0.04 28 6 -0.11 -0.01 0.05 -0.08 0.03 -0.22 -0.04 -0.02 -0.01 29 6 -0.15 0.04 0.04 -0.09 0.05 -0.17 -0.06 0.02 -0.08 30 6 -0.14 0.11 -0.02 -0.03 0.03 0.07 -0.06 0.04 -0.11 31 6 -0.09 0.13 -0.07 0.03 0.00 0.26 -0.03 0.03 -0.06 32 6 -0.05 0.07 -0.06 0.04 -0.02 0.20 0.00 0.00 0.01 33 1 -0.01 0.08 -0.10 0.09 -0.05 0.34 0.02 -0.01 0.05 34 1 -0.08 0.18 -0.12 0.08 -0.02 0.45 -0.02 0.05 -0.08 35 1 -0.17 0.15 -0.03 -0.04 0.04 0.12 -0.08 0.07 -0.16 36 1 -0.19 0.03 0.08 -0.14 0.08 -0.31 -0.09 0.02 -0.11 37 1 -0.13 -0.06 0.10 -0.12 0.05 -0.40 -0.04 -0.04 0.01 38 1 -0.07 -0.07 0.04 -0.02 -0.04 -0.07 0.04 -0.08 -0.03 39 1 -0.06 -0.04 0.02 -0.02 -0.05 -0.06 0.06 -0.15 0.03 4 5 6 A A A Frequencies -- 57.3543 102.4814 122.5241 Red. masses -- 4.4324 3.8676 3.6294 Frc consts -- 0.0086 0.0239 0.0321 IR Inten -- 0.4263 0.2920 0.0729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.18 0.07 0.08 0.09 0.10 -0.04 -0.03 -0.05 2 6 -0.04 0.08 -0.04 0.02 0.01 0.14 -0.06 0.12 0.03 3 6 0.03 -0.01 -0.01 -0.07 -0.06 0.09 -0.11 0.20 0.01 4 6 0.06 -0.05 -0.01 -0.06 -0.09 -0.06 0.02 0.03 0.02 5 6 -0.01 -0.03 0.06 0.00 -0.03 -0.10 0.01 -0.11 -0.02 6 6 -0.07 0.13 0.04 0.08 0.09 -0.06 0.03 -0.14 -0.02 7 1 -0.11 0.17 0.11 0.11 0.16 -0.06 0.02 -0.25 -0.05 8 1 -0.04 0.17 -0.07 0.09 0.12 -0.14 0.13 -0.13 0.05 9 8 -0.09 -0.11 0.20 -0.03 -0.07 -0.04 -0.02 -0.12 -0.06 10 6 -0.04 -0.07 0.10 -0.02 -0.04 -0.03 -0.01 -0.08 -0.04 11 6 -0.05 -0.07 0.09 0.03 -0.02 -0.04 0.07 -0.08 0.01 12 6 0.00 -0.03 -0.04 0.04 0.02 0.00 0.09 0.00 0.06 13 6 0.08 0.02 -0.16 -0.02 0.03 0.04 0.04 0.06 0.05 14 6 0.09 0.01 -0.13 -0.07 0.01 0.04 -0.03 0.06 0.00 15 6 0.03 -0.03 0.00 -0.07 -0.02 0.00 -0.05 -0.02 -0.04 16 1 0.03 -0.04 0.02 -0.11 -0.03 -0.01 -0.10 -0.03 -0.07 17 1 0.14 0.05 -0.21 -0.11 0.03 0.07 -0.07 0.11 0.00 18 1 0.13 0.06 -0.26 -0.02 0.05 0.07 0.06 0.12 0.08 19 1 -0.01 -0.03 -0.05 0.08 0.03 -0.01 0.14 0.00 0.10 20 1 -0.11 -0.10 0.17 0.08 -0.03 -0.07 0.11 -0.14 0.02 21 1 0.05 -0.09 0.02 0.01 -0.04 -0.20 0.04 -0.14 -0.01 22 1 0.08 -0.02 -0.08 -0.02 -0.07 -0.12 0.16 0.06 0.08 23 1 0.10 -0.12 0.01 -0.13 -0.18 -0.09 -0.02 0.02 0.01 24 1 0.03 -0.03 0.06 -0.11 -0.08 0.13 -0.27 0.19 -0.11 25 1 0.07 -0.04 -0.07 -0.12 -0.10 0.13 -0.10 0.38 0.08 26 1 -0.08 0.09 -0.14 0.01 0.02 0.11 -0.03 0.10 0.13 27 6 -0.01 0.04 -0.04 0.03 0.00 0.17 -0.05 0.10 0.00 28 6 0.03 0.06 -0.10 0.04 0.02 0.06 0.04 0.10 0.00 29 6 0.07 0.01 -0.09 0.02 0.04 -0.14 0.10 0.02 0.02 30 6 0.06 -0.06 -0.02 0.00 0.03 -0.21 0.07 -0.06 0.03 31 6 0.01 -0.07 0.04 0.00 -0.01 -0.05 -0.03 -0.06 0.00 32 6 -0.02 -0.02 0.03 0.02 -0.02 0.14 -0.08 0.02 -0.01 33 1 -0.06 -0.03 0.07 0.01 -0.04 0.23 -0.16 0.02 -0.02 34 1 0.00 -0.12 0.09 -0.02 -0.02 -0.08 -0.06 -0.12 0.00 35 1 0.08 -0.09 -0.02 -0.02 0.05 -0.38 0.11 -0.12 0.06 36 1 0.11 0.02 -0.14 0.02 0.06 -0.25 0.18 0.02 0.04 37 1 0.04 0.11 -0.14 0.05 0.04 0.09 0.07 0.16 0.01 38 1 -0.12 0.15 0.20 0.07 0.07 0.16 -0.13 -0.04 -0.14 39 1 -0.16 0.30 0.04 0.15 0.17 0.13 -0.01 -0.08 -0.03 7 8 9 A A A Frequencies -- 157.1778 196.4411 239.2015 Red. masses -- 4.9109 2.8273 3.7491 Frc consts -- 0.0715 0.0643 0.1264 IR Inten -- 0.8041 0.7275 0.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.13 0.05 0.09 -0.07 -0.12 0.03 0.09 0.03 2 6 -0.12 0.08 0.01 -0.02 0.00 0.02 0.00 -0.02 0.01 3 6 -0.05 -0.04 0.04 -0.12 0.13 -0.03 -0.01 0.16 0.01 4 6 -0.03 -0.05 -0.01 -0.01 0.00 -0.08 0.05 0.10 0.05 5 6 0.01 0.02 -0.01 0.01 0.05 -0.06 0.04 -0.01 0.02 6 6 -0.02 0.01 -0.02 -0.03 0.09 -0.08 -0.01 0.15 0.01 7 1 -0.04 -0.05 -0.02 -0.03 0.23 -0.02 -0.04 0.26 0.10 8 1 0.08 0.04 -0.01 -0.18 0.07 -0.16 -0.06 0.18 -0.15 9 8 0.15 0.09 -0.05 0.04 0.03 0.05 -0.07 -0.10 0.09 10 6 0.16 0.08 -0.06 0.02 0.01 0.10 0.03 -0.03 -0.09 11 6 0.10 0.06 -0.07 -0.01 0.00 0.08 0.10 0.00 -0.11 12 6 0.03 -0.06 0.01 0.01 -0.01 -0.02 0.05 -0.02 0.03 13 6 0.03 -0.15 0.08 0.07 -0.03 -0.07 -0.02 -0.04 0.12 14 6 0.13 -0.10 0.03 0.08 -0.05 0.02 -0.01 0.01 -0.01 15 6 0.20 0.02 -0.05 0.05 -0.04 0.11 0.04 0.02 -0.14 16 1 0.27 0.06 -0.08 0.07 -0.05 0.15 0.03 0.03 -0.18 17 1 0.15 -0.16 0.06 0.12 -0.08 0.00 -0.04 0.04 0.00 18 1 -0.04 -0.25 0.17 0.10 -0.02 -0.16 -0.09 -0.08 0.27 19 1 -0.05 -0.09 0.03 -0.02 0.00 -0.07 0.07 -0.03 0.07 20 1 0.09 0.12 -0.10 -0.05 0.02 0.10 0.15 -0.02 -0.15 21 1 -0.06 0.11 0.02 0.00 0.06 -0.08 0.12 -0.09 -0.03 22 1 -0.02 -0.04 -0.07 0.10 0.05 -0.17 0.13 0.10 0.14 23 1 -0.05 -0.11 -0.02 -0.03 -0.12 -0.09 0.02 0.14 0.04 24 1 -0.05 -0.07 0.14 -0.27 0.13 -0.18 -0.08 0.19 -0.16 25 1 -0.01 -0.09 -0.03 -0.15 0.30 0.08 -0.02 0.31 0.08 26 1 -0.13 0.10 -0.06 -0.01 -0.04 0.15 -0.11 -0.07 0.05 27 6 -0.12 0.05 0.03 -0.02 -0.02 0.04 0.03 -0.11 -0.03 28 6 -0.06 0.06 0.02 -0.03 -0.03 0.04 -0.06 -0.13 -0.03 29 6 -0.01 -0.01 -0.01 -0.04 -0.02 0.00 -0.12 -0.06 0.01 30 6 -0.05 -0.08 -0.02 -0.04 -0.01 -0.03 -0.09 0.00 0.03 31 6 -0.11 -0.09 0.00 -0.03 -0.02 0.00 0.00 0.01 0.00 32 6 -0.16 -0.02 0.03 -0.02 -0.03 0.04 0.04 -0.07 -0.03 33 1 -0.22 -0.03 0.04 -0.02 -0.03 0.06 0.10 -0.06 -0.04 34 1 -0.14 -0.15 0.00 -0.03 -0.01 -0.01 0.03 0.08 0.01 35 1 -0.01 -0.13 -0.04 -0.05 0.00 -0.07 -0.12 0.04 0.05 36 1 0.05 0.00 -0.03 -0.04 -0.02 0.00 -0.18 -0.07 0.02 37 1 -0.03 0.11 0.02 -0.03 -0.04 0.06 -0.09 -0.19 -0.04 38 1 -0.21 0.08 0.14 0.21 0.01 -0.31 0.09 0.10 0.10 39 1 -0.10 0.25 0.05 0.16 -0.28 -0.09 0.01 0.12 0.03 10 11 12 A A A Frequencies -- 248.9029 293.7469 320.6176 Red. masses -- 3.7546 3.5645 2.9723 Frc consts -- 0.1370 0.1812 0.1800 IR Inten -- 0.3057 0.3499 1.4310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.15 -0.05 0.11 -0.04 0.10 0.11 -0.06 -0.10 2 6 0.02 -0.01 0.01 0.03 -0.03 0.16 0.03 0.01 -0.02 3 6 -0.05 -0.04 -0.02 -0.04 -0.03 0.15 0.16 -0.07 0.01 4 6 0.00 -0.12 -0.06 -0.04 -0.06 -0.01 0.09 0.06 0.05 5 6 -0.08 -0.03 0.05 0.01 0.01 -0.04 0.09 0.05 0.02 6 6 -0.11 -0.01 0.04 0.05 0.07 -0.01 0.02 0.08 -0.01 7 1 -0.08 0.10 0.07 0.10 0.20 0.00 -0.01 0.18 0.07 8 1 -0.26 -0.04 0.00 -0.03 0.07 -0.09 -0.11 0.07 -0.08 9 8 -0.09 -0.06 0.17 0.01 0.01 -0.01 -0.02 -0.01 0.03 10 6 0.03 0.07 -0.03 0.00 0.00 0.00 -0.02 -0.04 -0.03 11 6 0.03 0.10 -0.12 -0.01 0.00 0.01 0.01 -0.04 -0.03 12 6 -0.04 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 13 6 -0.09 -0.07 0.10 0.00 0.00 -0.01 -0.02 0.02 0.02 14 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.03 -0.02 15 6 0.07 0.09 -0.10 -0.01 0.00 0.01 -0.04 -0.02 -0.04 16 1 0.10 0.11 -0.12 -0.01 0.00 0.01 -0.07 -0.02 -0.05 17 1 0.02 -0.03 0.00 0.00 0.00 0.01 -0.06 0.05 -0.02 18 1 -0.17 -0.16 0.23 0.01 0.01 -0.02 -0.02 0.04 0.04 19 1 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 0.03 20 1 0.03 0.15 -0.15 -0.01 0.00 0.01 0.03 -0.06 -0.04 21 1 -0.08 -0.03 0.04 0.00 0.02 -0.10 0.14 -0.01 0.01 22 1 0.04 -0.08 -0.24 0.00 -0.03 -0.10 0.01 0.02 0.10 23 1 0.08 -0.30 -0.02 -0.10 -0.17 -0.04 0.08 0.13 0.04 24 1 -0.14 -0.07 -0.03 -0.07 -0.04 0.16 0.32 -0.07 0.17 25 1 -0.07 0.01 0.02 -0.09 -0.06 0.19 0.22 -0.23 -0.13 26 1 0.11 0.00 0.07 0.05 -0.04 0.23 0.11 0.04 -0.03 27 6 0.01 0.06 0.01 -0.02 0.02 -0.06 -0.08 0.08 0.03 28 6 0.07 0.07 0.01 -0.05 0.05 -0.21 -0.06 0.08 0.05 29 6 0.10 0.05 -0.01 -0.01 0.01 -0.05 -0.01 0.01 0.01 30 6 0.09 0.03 -0.01 0.03 -0.05 0.18 -0.05 -0.07 -0.02 31 6 0.04 0.03 0.00 -0.02 0.00 -0.04 -0.10 -0.08 0.01 32 6 0.02 0.06 0.02 -0.05 0.04 -0.20 -0.14 0.00 0.04 33 1 0.01 0.06 0.02 -0.08 0.06 -0.28 -0.23 -0.01 0.07 34 1 0.03 -0.01 0.00 -0.02 -0.01 -0.03 -0.13 -0.13 0.00 35 1 0.10 0.01 -0.02 0.08 -0.11 0.44 -0.03 -0.12 -0.06 36 1 0.12 0.05 -0.01 0.00 0.01 -0.05 0.07 0.02 0.00 37 1 0.08 0.11 0.02 -0.06 0.08 -0.30 -0.04 0.12 0.06 38 1 0.11 -0.08 -0.24 0.17 -0.01 0.06 0.23 0.02 -0.31 39 1 0.01 -0.36 -0.06 0.21 -0.07 0.15 0.18 -0.29 -0.07 13 14 15 A A A Frequencies -- 341.3683 373.2040 417.9448 Red. masses -- 2.6901 2.5934 2.9968 Frc consts -- 0.1847 0.2128 0.3084 IR Inten -- 0.3567 2.5346 0.0111 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.02 0.07 0.05 -0.06 0.00 0.00 0.00 2 6 0.03 0.04 0.01 0.01 0.00 -0.04 0.00 0.00 0.00 3 6 0.04 0.06 0.00 -0.04 -0.05 -0.05 0.00 0.00 0.00 4 6 0.17 -0.09 -0.08 -0.13 0.06 0.05 0.00 0.00 0.00 5 6 0.08 -0.02 0.01 -0.01 -0.02 -0.08 0.00 0.00 0.00 6 6 0.14 -0.09 0.02 0.15 -0.04 -0.05 0.00 0.00 0.00 7 1 0.15 -0.29 -0.09 0.19 -0.28 -0.20 0.00 -0.01 0.00 8 1 0.30 -0.09 0.19 0.32 -0.06 0.17 0.00 0.00 0.00 9 8 0.01 -0.02 0.04 -0.08 -0.10 0.11 0.00 0.00 0.00 10 6 0.00 0.06 0.04 0.00 0.04 0.07 0.00 0.00 0.00 11 6 -0.07 0.07 -0.01 0.00 0.07 0.02 0.00 0.00 0.00 12 6 -0.09 0.04 -0.04 -0.01 0.02 -0.03 0.00 0.00 0.00 13 6 -0.09 0.02 -0.02 0.00 -0.04 0.02 0.00 0.00 0.00 14 6 -0.03 0.03 0.00 0.05 -0.03 0.02 0.00 0.00 0.00 15 6 -0.01 0.08 0.02 0.06 0.05 0.03 0.00 0.00 0.00 16 1 0.01 0.08 0.03 0.12 0.06 0.03 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 0.08 -0.06 0.01 0.00 0.00 0.00 18 1 -0.11 -0.01 -0.03 -0.02 -0.09 0.02 0.00 0.00 0.00 19 1 -0.10 0.04 -0.06 -0.04 0.04 -0.09 0.00 0.00 0.00 20 1 -0.12 0.14 -0.01 -0.02 0.11 0.02 0.00 0.00 0.00 21 1 0.10 -0.05 0.00 0.03 -0.06 -0.21 0.00 0.00 0.00 22 1 0.30 0.00 -0.35 -0.24 -0.03 0.36 0.00 0.00 0.00 23 1 0.24 -0.39 -0.05 -0.23 0.40 0.00 0.00 0.00 0.00 24 1 -0.09 0.03 -0.05 0.06 -0.03 -0.02 -0.01 0.00 0.00 25 1 0.07 0.17 0.02 -0.05 -0.12 -0.07 0.00 0.01 0.00 26 1 0.00 0.02 0.02 0.01 0.02 -0.09 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 28 6 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.04 -0.04 0.21 29 6 -0.06 -0.03 0.01 0.00 0.00 -0.01 -0.04 0.04 -0.21 30 6 -0.07 -0.04 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 31 6 -0.04 -0.04 0.00 -0.01 -0.01 -0.01 0.04 -0.04 0.20 32 6 -0.03 -0.04 0.00 -0.02 0.00 -0.01 -0.04 0.04 -0.21 33 1 -0.05 -0.05 0.01 -0.04 0.01 -0.03 -0.08 0.09 -0.44 34 1 -0.03 -0.02 0.00 -0.02 -0.01 -0.02 0.08 -0.09 0.43 35 1 -0.07 -0.04 -0.01 0.00 -0.02 0.04 0.00 0.00 0.02 36 1 -0.04 -0.03 0.01 0.01 0.01 -0.02 -0.08 0.09 -0.43 37 1 -0.06 -0.05 0.01 -0.01 0.02 -0.03 0.08 -0.09 0.44 38 1 -0.06 0.00 0.07 0.03 0.03 -0.05 0.01 0.00 -0.01 39 1 0.04 0.11 0.02 0.10 0.07 -0.05 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 424.0666 451.8386 480.4131 Red. masses -- 3.1437 2.7729 2.8249 Frc consts -- 0.3331 0.3335 0.3841 IR Inten -- 0.0161 0.5391 0.6080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.07 -0.07 0.04 -0.08 0.17 2 6 0.00 0.00 0.00 -0.02 0.05 -0.03 0.14 -0.13 -0.03 3 6 0.00 0.00 0.00 -0.08 -0.03 -0.04 0.03 0.03 -0.14 4 6 0.00 0.00 -0.01 -0.06 -0.06 -0.03 0.00 0.08 -0.12 5 6 -0.01 0.02 0.01 -0.04 0.15 0.08 -0.08 0.06 -0.02 6 6 0.00 0.01 0.02 0.09 0.02 0.13 0.00 -0.03 0.02 7 1 0.01 0.00 0.00 0.13 -0.31 -0.06 0.12 0.03 -0.07 8 1 -0.01 0.00 0.03 0.27 -0.03 0.47 -0.05 -0.06 0.08 9 8 0.00 0.02 0.00 -0.02 0.12 0.07 -0.06 0.03 0.01 10 6 -0.01 -0.01 -0.01 -0.04 -0.07 -0.04 -0.04 -0.01 0.00 11 6 -0.09 -0.11 0.17 0.03 -0.07 -0.04 0.03 0.00 0.00 12 6 0.11 0.09 -0.17 0.06 -0.02 0.04 0.04 0.00 0.02 13 6 0.01 0.00 0.01 0.05 0.00 0.04 0.05 -0.03 0.03 14 6 -0.10 -0.09 0.17 -0.01 0.00 -0.03 0.03 -0.02 -0.01 15 6 0.09 0.08 -0.19 -0.04 -0.10 -0.04 0.01 -0.04 -0.01 16 1 0.18 0.17 -0.37 -0.07 -0.09 -0.08 0.04 -0.03 -0.02 17 1 -0.21 -0.18 0.36 -0.05 0.09 -0.05 0.01 0.02 -0.04 18 1 0.00 0.00 0.03 0.06 0.04 0.05 0.06 -0.02 0.03 19 1 0.22 0.19 -0.36 0.10 -0.02 0.06 0.03 0.01 0.00 20 1 -0.17 -0.21 0.33 0.12 -0.15 -0.08 0.08 -0.03 -0.02 21 1 -0.02 0.03 0.01 -0.09 0.20 -0.01 -0.07 0.05 0.03 22 1 0.01 0.01 -0.05 -0.10 -0.02 -0.27 -0.03 0.08 -0.15 23 1 0.02 -0.04 0.00 0.05 -0.24 0.03 0.09 0.07 -0.08 24 1 0.00 0.00 0.00 -0.13 -0.05 -0.01 0.00 0.10 -0.39 25 1 0.00 0.01 0.00 -0.07 -0.02 -0.05 -0.10 0.17 0.06 26 1 0.00 0.00 0.00 -0.06 0.05 -0.07 0.26 -0.09 -0.01 27 6 0.00 0.00 0.00 0.02 -0.02 0.02 -0.02 0.06 0.01 28 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.07 0.02 29 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.04 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.04 0.00 32 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.06 0.03 0.02 33 1 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.12 0.02 0.03 34 1 0.00 0.00 0.01 0.01 0.02 -0.03 -0.05 -0.07 0.00 35 1 0.00 0.00 0.00 -0.01 0.00 0.04 -0.01 -0.06 -0.02 36 1 0.00 0.00 0.00 -0.03 0.00 -0.03 0.07 0.02 0.00 37 1 0.00 0.00 0.01 -0.02 -0.03 -0.05 -0.02 0.10 0.04 38 1 0.01 0.00 -0.01 0.09 0.12 -0.23 0.00 -0.16 0.53 39 1 -0.01 -0.02 0.00 0.03 -0.13 -0.08 -0.10 0.28 0.11 19 20 21 A A A Frequencies -- 481.9390 520.6898 541.5290 Red. masses -- 2.7227 2.9285 3.2247 Frc consts -- 0.3726 0.4678 0.5572 IR Inten -- 0.9576 3.4247 6.5615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.05 2 6 -0.04 0.07 0.08 -0.01 -0.01 0.00 0.00 0.01 -0.02 3 6 0.09 0.04 0.14 -0.01 0.00 0.00 0.04 0.01 -0.05 4 6 0.02 0.14 -0.13 0.00 -0.02 0.03 0.05 0.05 -0.03 5 6 -0.05 0.08 -0.08 0.03 -0.01 0.00 0.00 -0.01 0.01 6 6 -0.05 -0.08 -0.09 0.00 0.00 -0.02 -0.06 -0.03 -0.03 7 1 0.02 -0.19 -0.23 -0.02 0.05 0.03 -0.08 -0.04 -0.01 8 1 0.00 -0.12 0.11 -0.03 0.01 -0.07 -0.06 -0.03 -0.03 9 8 -0.09 -0.01 0.03 0.07 0.04 -0.05 -0.01 -0.01 -0.01 10 6 -0.06 0.00 0.02 -0.11 -0.13 0.23 0.00 0.00 0.00 11 6 0.03 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 12 6 0.04 0.01 0.01 0.05 0.05 -0.11 0.00 0.00 0.00 13 6 0.05 -0.04 0.04 -0.11 -0.07 0.15 0.00 0.00 0.00 14 6 0.04 -0.03 -0.02 0.05 0.07 -0.11 0.00 0.00 0.00 15 6 0.02 -0.03 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.07 -0.02 -0.01 0.13 0.15 -0.30 0.01 0.00 0.01 17 1 0.03 0.02 -0.05 0.21 0.22 -0.40 0.00 0.00 0.00 18 1 0.05 -0.05 0.05 -0.11 -0.07 0.16 0.00 -0.01 0.01 19 1 0.03 0.03 -0.04 0.23 0.21 -0.39 0.00 0.00 -0.01 20 1 0.08 -0.01 -0.03 0.15 0.15 -0.31 0.00 0.00 0.00 21 1 0.01 0.01 0.03 -0.01 0.04 0.01 0.01 -0.03 0.08 22 1 0.09 0.19 -0.31 0.00 -0.03 0.06 0.06 0.05 -0.03 23 1 -0.02 -0.10 -0.15 -0.02 0.02 0.02 0.08 0.05 -0.01 24 1 0.33 0.02 0.44 -0.04 0.00 -0.03 0.10 0.02 -0.03 25 1 0.07 -0.35 -0.03 0.00 0.04 0.01 0.05 -0.03 -0.09 26 1 -0.09 0.04 0.14 -0.01 -0.01 -0.01 -0.02 0.02 -0.06 27 6 0.02 -0.02 -0.04 -0.01 0.00 0.00 0.05 -0.06 0.29 28 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 29 6 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.03 0.03 -0.14 30 6 -0.01 0.01 -0.02 0.01 0.01 0.00 0.03 -0.04 0.20 31 6 0.02 0.01 0.01 0.00 0.01 0.00 -0.03 0.03 -0.15 32 6 0.03 -0.03 -0.01 0.00 0.01 0.00 0.01 -0.01 0.04 33 1 0.06 -0.03 0.03 0.00 0.01 0.00 -0.04 0.05 -0.24 34 1 0.04 0.03 0.05 0.00 0.00 0.00 -0.09 0.10 -0.49 35 1 -0.02 0.03 -0.03 0.01 0.01 0.00 0.04 -0.05 0.25 36 1 -0.03 -0.02 0.05 0.00 0.00 0.00 -0.09 0.10 -0.48 37 1 0.00 -0.07 0.03 0.01 0.01 0.00 -0.05 0.05 -0.26 38 1 -0.15 -0.05 -0.09 -0.02 -0.01 0.02 -0.10 0.00 -0.04 39 1 0.04 -0.07 0.05 0.00 0.03 0.00 -0.07 0.03 -0.06 22 23 24 A A A Frequencies -- 583.8177 624.6931 629.6379 Red. masses -- 5.0472 5.5287 6.1386 Frc consts -- 1.0136 1.2712 1.4339 IR Inten -- 4.6638 0.8850 0.7959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.00 0.00 -0.01 0.05 0.00 0.00 0.01 2 6 -0.06 -0.11 0.02 0.13 0.19 0.03 0.05 0.09 0.01 3 6 -0.02 0.00 0.03 -0.01 0.02 -0.04 0.00 0.00 -0.01 4 6 -0.01 0.05 -0.03 -0.10 0.05 -0.09 -0.02 -0.02 0.00 5 6 0.11 0.12 -0.07 -0.10 -0.04 -0.01 -0.03 -0.07 -0.01 6 6 -0.01 -0.06 -0.17 -0.06 -0.03 0.05 -0.02 -0.02 0.00 7 1 0.01 -0.15 -0.23 0.01 0.07 0.02 -0.01 0.09 0.04 8 1 -0.02 -0.12 0.01 -0.12 -0.03 0.00 -0.07 0.00 -0.11 9 8 0.15 0.06 0.26 0.13 -0.01 0.07 -0.01 -0.01 -0.02 10 6 0.13 -0.11 -0.02 0.13 -0.04 0.05 -0.02 -0.10 -0.06 11 6 -0.05 -0.16 -0.12 0.06 -0.09 -0.02 -0.23 -0.06 -0.16 12 6 -0.04 -0.05 -0.03 0.03 -0.16 -0.06 -0.17 0.27 0.05 13 6 -0.13 0.11 -0.04 -0.13 0.03 -0.06 0.02 0.10 0.06 14 6 -0.03 0.10 0.06 -0.08 0.05 -0.02 0.26 0.09 0.19 15 6 0.00 -0.01 -0.02 -0.03 0.11 0.05 0.16 -0.23 -0.03 16 1 -0.22 -0.05 -0.08 -0.12 0.12 -0.02 0.02 -0.23 -0.12 17 1 -0.03 0.04 0.11 0.02 -0.06 -0.03 0.18 0.19 0.19 18 1 -0.13 0.10 -0.03 -0.10 0.14 0.01 -0.06 -0.23 -0.16 19 1 0.12 -0.06 0.12 0.13 -0.15 -0.01 -0.05 0.28 0.13 20 1 -0.11 -0.14 -0.08 -0.04 0.03 -0.01 -0.14 -0.16 -0.16 21 1 0.04 0.20 -0.02 -0.19 0.05 0.03 -0.04 -0.05 0.01 22 1 -0.04 0.02 0.09 -0.14 0.00 0.09 -0.04 -0.04 0.09 23 1 -0.17 0.16 -0.11 -0.09 0.23 -0.09 -0.03 0.08 0.00 24 1 -0.01 0.03 -0.06 0.06 -0.02 0.16 -0.03 -0.03 0.05 25 1 -0.04 0.05 0.07 -0.11 -0.20 -0.04 -0.02 -0.03 0.00 26 1 -0.04 -0.12 0.05 0.16 0.20 0.03 0.07 0.10 0.00 27 6 -0.08 -0.04 0.01 0.18 0.11 -0.01 0.08 0.06 0.00 28 6 0.02 -0.02 -0.01 -0.06 0.09 0.03 -0.04 0.04 0.01 29 6 0.05 -0.02 -0.01 -0.10 0.07 0.03 -0.05 0.03 0.01 30 6 0.08 0.05 0.00 -0.18 -0.12 0.01 -0.08 -0.06 0.00 31 6 -0.02 0.05 0.01 0.09 -0.11 -0.04 0.06 -0.05 -0.02 32 6 -0.04 0.06 0.02 0.12 -0.11 -0.04 0.06 -0.04 -0.02 33 1 0.03 0.06 0.01 -0.05 -0.13 -0.01 -0.02 -0.05 -0.01 34 1 -0.05 -0.03 0.00 0.19 0.08 -0.01 0.10 0.04 -0.01 35 1 0.08 0.04 0.00 -0.20 -0.10 0.02 -0.10 -0.04 0.01 36 1 -0.01 -0.03 0.00 0.08 0.09 0.01 0.04 0.04 0.00 37 1 0.06 0.06 0.01 -0.15 -0.10 0.01 -0.08 -0.04 0.01 38 1 -0.19 -0.15 0.29 -0.05 0.00 -0.09 -0.04 0.00 -0.05 39 1 0.02 0.31 0.03 -0.06 -0.12 0.02 -0.02 -0.03 0.00 25 26 27 A A A Frequencies -- 635.5156 685.7238 702.9574 Red. masses -- 6.3756 3.4786 2.3785 Frc consts -- 1.5171 0.9637 0.6925 IR Inten -- 0.0603 0.7630 10.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.03 0.03 0.08 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.04 0.01 0.05 -0.07 0.00 0.00 0.00 4 6 -0.01 0.01 -0.02 -0.04 0.13 -0.13 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 -0.10 -0.07 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.01 0.01 0.07 0.18 0.00 0.00 0.00 7 1 0.02 0.03 0.01 0.07 -0.03 0.08 0.01 0.02 0.00 8 1 -0.02 0.00 -0.01 0.16 0.10 0.21 0.00 0.00 -0.01 9 8 0.01 0.00 0.00 0.04 -0.09 -0.08 0.00 0.00 -0.01 10 6 0.01 -0.01 0.00 0.09 -0.04 0.02 -0.07 -0.07 0.13 11 6 -0.01 -0.01 -0.01 -0.02 -0.07 -0.04 0.05 0.04 -0.09 12 6 -0.01 0.00 0.00 -0.02 -0.04 -0.04 -0.07 -0.07 0.14 13 6 -0.01 0.01 0.00 -0.09 0.04 -0.01 0.06 0.06 -0.11 14 6 0.01 0.01 0.01 0.07 0.07 0.06 -0.07 -0.07 0.14 15 6 0.01 0.00 0.00 0.05 0.04 0.06 0.05 0.04 -0.08 16 1 -0.01 0.00 -0.01 -0.03 0.04 0.00 0.25 0.24 -0.45 17 1 0.01 0.01 0.01 0.15 0.00 0.04 0.03 0.02 -0.04 18 1 -0.01 0.00 -0.01 -0.10 0.00 -0.05 0.22 0.22 -0.41 19 1 0.01 0.01 0.01 0.08 -0.02 0.01 0.02 0.02 -0.04 20 1 -0.01 -0.01 -0.01 -0.09 0.00 -0.03 0.23 0.23 -0.42 21 1 -0.02 0.00 0.00 -0.06 -0.12 -0.01 -0.02 0.01 -0.01 22 1 -0.02 -0.01 0.01 0.08 0.17 -0.20 0.01 0.00 0.00 23 1 0.01 0.05 -0.01 0.06 0.00 -0.08 0.01 0.00 0.00 24 1 0.02 0.00 -0.05 0.30 0.08 0.11 0.02 0.00 0.01 25 1 -0.01 -0.01 -0.02 -0.05 -0.28 -0.16 0.01 -0.01 -0.01 26 1 -0.01 -0.02 0.00 -0.09 -0.04 0.00 -0.01 0.00 0.00 27 6 0.08 -0.10 -0.04 -0.08 -0.05 0.00 0.00 0.00 0.00 28 6 0.30 -0.02 -0.06 0.01 -0.07 -0.02 0.00 0.00 0.00 29 6 0.07 0.34 0.06 0.03 -0.08 -0.02 0.00 0.00 0.00 30 6 -0.08 0.11 0.04 0.09 0.05 -0.01 0.00 0.00 0.00 31 6 -0.34 0.04 0.07 -0.05 0.05 0.02 0.00 0.00 0.00 32 6 -0.08 -0.30 -0.05 -0.07 0.06 0.02 0.00 0.00 0.00 33 1 0.07 -0.29 -0.07 0.01 0.07 0.01 0.00 0.00 0.01 34 1 -0.26 0.19 0.09 -0.11 -0.06 0.01 -0.01 0.00 0.00 35 1 0.15 -0.24 -0.07 0.08 0.06 0.00 0.00 0.00 0.01 36 1 -0.08 0.33 0.08 -0.07 -0.09 0.00 -0.01 -0.01 0.00 37 1 0.23 -0.17 -0.07 0.06 0.03 -0.01 0.00 0.00 0.00 38 1 0.03 -0.02 0.04 0.27 0.14 -0.18 0.00 0.00 -0.01 39 1 0.00 -0.01 0.02 -0.02 -0.35 0.05 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 716.6628 765.0830 773.7789 Red. masses -- 1.7928 1.5840 1.9397 Frc consts -- 0.5425 0.5463 0.6842 IR Inten -- 24.0567 56.3833 22.6022 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 -0.01 0.03 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 7 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.07 -0.02 8 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 9 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.08 0.07 -0.14 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.03 -0.02 0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 -0.04 0.08 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.03 -0.03 0.06 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.09 0.09 -0.17 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.22 0.22 -0.41 0.00 0.01 -0.02 18 1 0.00 0.00 0.00 0.29 0.28 -0.52 0.02 0.01 -0.03 19 1 0.00 0.00 0.00 0.19 0.19 -0.35 0.01 0.01 -0.02 20 1 0.00 0.00 0.00 0.04 0.04 -0.07 0.01 0.01 -0.01 21 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.07 22 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.04 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.09 -0.01 24 1 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.06 25 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 27 6 0.02 -0.02 0.11 0.00 0.00 -0.01 0.04 -0.04 0.20 28 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.02 0.02 -0.09 29 6 0.03 -0.03 0.14 0.00 0.00 0.00 0.00 0.00 0.01 30 6 -0.01 0.01 -0.07 0.00 0.00 0.00 -0.02 0.03 -0.12 31 6 0.03 -0.03 0.14 0.00 0.00 0.00 0.00 0.00 0.01 32 6 -0.01 0.01 -0.07 0.00 0.00 0.00 -0.02 0.02 -0.09 33 1 -0.09 0.10 -0.50 0.00 0.00 -0.01 0.01 -0.01 0.08 34 1 -0.03 0.04 -0.19 0.00 0.01 -0.02 0.09 -0.11 0.52 35 1 -0.10 0.11 -0.55 0.00 0.00 -0.02 0.09 -0.10 0.51 36 1 -0.03 0.04 -0.19 0.00 0.01 -0.02 0.09 -0.11 0.52 37 1 -0.09 0.10 -0.49 0.00 0.00 0.00 0.01 -0.02 0.07 38 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.06 39 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 788.9773 797.9524 829.6186 Red. masses -- 1.5092 3.1610 1.3453 Frc consts -- 0.5535 1.1858 0.5455 IR Inten -- 0.9340 5.9537 0.2338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.06 0.05 -0.04 0.10 -0.02 -0.02 0.01 2 6 0.01 -0.01 0.06 -0.01 0.19 0.04 -0.02 0.00 0.00 3 6 0.07 -0.05 0.01 -0.02 0.01 -0.13 -0.03 -0.01 -0.01 4 6 0.07 -0.04 -0.05 0.02 -0.02 -0.09 -0.01 0.02 -0.03 5 6 0.00 0.02 -0.07 0.01 -0.08 -0.01 0.06 0.01 -0.01 6 6 -0.08 0.05 0.01 0.06 -0.06 0.02 0.01 0.00 0.04 7 1 -0.02 -0.25 -0.20 0.13 0.31 0.12 -0.03 0.03 0.09 8 1 0.19 0.05 0.26 -0.16 -0.04 -0.26 -0.03 0.00 0.02 9 8 0.01 0.00 0.00 0.08 0.06 0.09 0.01 -0.01 0.00 10 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.06 0.02 -0.03 -0.02 0.06 12 6 0.00 0.01 0.00 -0.01 0.09 0.03 -0.03 -0.01 0.05 13 6 0.01 0.00 0.00 0.07 -0.03 0.02 0.00 -0.01 0.01 14 6 0.00 0.00 -0.01 -0.08 -0.06 -0.07 0.02 0.02 -0.04 15 6 0.00 0.00 -0.01 -0.06 -0.07 -0.05 0.04 0.04 -0.08 16 1 -0.01 -0.01 0.01 -0.01 -0.04 -0.09 -0.26 -0.26 0.49 17 1 -0.02 0.00 0.00 -0.16 0.06 -0.08 -0.15 -0.13 0.25 18 1 0.00 0.00 0.00 0.06 -0.01 0.05 0.06 0.05 -0.09 19 1 -0.01 0.01 -0.01 -0.12 0.07 0.01 0.17 0.19 -0.34 20 1 0.01 0.01 -0.01 0.00 -0.01 0.06 0.22 0.22 -0.40 21 1 0.02 0.00 0.00 -0.08 0.02 0.04 0.10 -0.03 -0.02 22 1 -0.12 -0.16 0.27 -0.07 -0.12 0.27 -0.02 0.01 -0.02 23 1 -0.05 0.34 -0.11 0.06 0.39 -0.08 -0.04 0.03 -0.04 24 1 -0.23 -0.05 -0.24 -0.05 -0.08 0.14 -0.01 -0.02 0.02 25 1 0.02 0.28 0.22 0.00 -0.15 -0.22 -0.04 -0.05 -0.02 26 1 -0.01 0.01 -0.06 -0.01 0.19 0.06 -0.02 0.00 0.01 27 6 0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.02 -0.09 -0.02 0.00 0.01 0.00 29 6 0.00 0.00 0.00 0.00 -0.11 -0.02 0.00 0.01 0.00 30 6 0.00 0.00 0.01 0.05 0.04 0.01 -0.01 0.00 0.00 31 6 0.00 0.00 0.00 -0.06 0.04 0.02 0.01 0.00 0.00 32 6 0.00 0.00 0.01 -0.04 0.02 0.01 0.01 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 34 1 -0.01 0.01 -0.06 -0.10 -0.03 -0.01 0.02 0.01 0.00 35 1 -0.01 0.02 -0.07 0.02 0.08 -0.02 -0.01 0.00 0.00 36 1 -0.01 0.01 -0.06 -0.14 -0.12 -0.02 0.01 0.01 0.00 37 1 0.00 0.00 0.00 0.03 -0.08 -0.02 0.00 0.00 0.00 38 1 0.12 0.14 -0.26 -0.12 -0.07 -0.05 -0.03 -0.02 0.01 39 1 0.02 -0.36 0.10 0.10 -0.10 0.13 -0.04 -0.02 0.00 34 35 36 A A A Frequencies -- 841.8426 851.3741 859.5386 Red. masses -- 3.2052 2.9005 1.2473 Frc consts -- 1.3383 1.2387 0.5429 IR Inten -- 1.1048 2.2027 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.03 0.04 0.09 -0.02 0.00 0.00 0.00 2 6 -0.10 -0.10 -0.02 0.01 -0.14 -0.01 0.00 0.00 0.00 3 6 -0.10 -0.02 -0.01 0.01 0.07 0.03 0.00 0.00 0.00 4 6 -0.01 0.08 -0.09 -0.03 0.02 0.02 0.00 0.00 0.00 5 6 0.22 0.03 -0.05 -0.13 -0.16 0.02 0.00 0.00 0.00 6 6 0.04 0.04 0.15 -0.05 0.02 -0.06 0.00 0.00 0.00 7 1 -0.07 0.04 0.27 -0.03 -0.24 -0.20 0.00 -0.01 0.00 8 1 -0.01 0.04 0.11 0.32 0.10 0.00 0.00 0.00 0.00 9 8 0.06 -0.05 0.01 0.14 0.02 0.07 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.07 -0.01 -0.03 0.04 0.03 0.00 0.00 0.00 12 6 -0.02 0.09 0.00 -0.04 0.09 0.04 0.00 0.00 0.00 13 6 0.04 -0.01 0.01 0.06 -0.02 0.02 0.00 0.00 0.00 14 6 -0.06 -0.05 -0.02 -0.08 -0.05 -0.09 0.00 0.00 0.00 15 6 -0.04 -0.04 0.00 -0.04 -0.06 -0.07 0.00 0.00 0.00 16 1 0.14 0.10 -0.25 -0.09 -0.10 0.00 0.00 0.00 0.00 17 1 -0.02 0.11 -0.20 -0.22 0.02 -0.02 0.00 0.00 0.00 18 1 0.01 -0.04 0.04 0.06 0.00 0.03 0.00 0.00 0.00 19 1 -0.21 -0.02 0.16 -0.09 0.13 -0.08 0.00 0.00 0.00 20 1 -0.12 -0.06 0.24 0.04 0.07 -0.07 0.00 0.00 0.00 21 1 0.30 -0.07 -0.16 -0.23 -0.04 0.11 0.00 0.00 0.00 22 1 0.03 0.09 -0.07 0.27 0.12 -0.01 0.00 0.00 0.00 23 1 -0.18 0.06 -0.18 0.00 -0.17 0.04 0.00 0.00 0.00 24 1 0.05 0.00 0.05 0.31 0.14 0.05 -0.01 -0.01 0.02 25 1 -0.13 -0.19 -0.06 -0.04 -0.16 -0.02 0.00 -0.01 -0.01 26 1 -0.14 -0.12 0.01 -0.04 -0.16 0.01 0.00 -0.01 0.02 27 6 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 28 6 -0.02 0.07 0.02 -0.02 0.05 0.02 -0.01 0.01 -0.07 29 6 0.00 0.09 0.02 0.01 0.05 0.01 -0.01 0.02 -0.07 30 6 -0.04 -0.03 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 31 6 0.08 -0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.07 32 6 0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 0.07 33 1 0.03 -0.03 -0.02 0.00 -0.01 0.03 -0.09 0.10 -0.49 34 1 0.13 0.05 0.01 0.03 0.01 -0.02 -0.08 0.09 -0.46 35 1 -0.02 -0.04 0.04 -0.01 -0.03 -0.05 0.00 0.00 0.01 36 1 0.11 0.10 0.02 0.07 0.07 -0.03 0.09 -0.10 0.47 37 1 -0.03 0.07 0.00 -0.01 0.07 0.02 0.09 -0.10 0.48 38 1 -0.04 -0.05 0.01 0.31 0.17 -0.04 0.02 0.00 0.01 39 1 -0.20 -0.15 -0.01 0.06 -0.06 -0.02 -0.01 0.01 -0.01 37 38 39 A A A Frequencies -- 891.5777 892.8617 910.2327 Red. masses -- 2.3862 1.6441 1.6922 Frc consts -- 1.1176 0.7722 0.8261 IR Inten -- 5.1112 5.5230 2.2944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.11 -0.02 0.00 -0.05 0.03 0.07 -0.05 2 6 0.18 0.03 -0.03 0.08 0.01 -0.03 0.02 -0.01 0.07 3 6 0.01 0.01 0.11 0.02 0.01 0.06 -0.07 -0.06 -0.03 4 6 -0.06 0.01 -0.04 -0.03 -0.01 -0.01 0.04 0.07 -0.05 5 6 0.04 0.00 -0.02 0.02 0.01 -0.02 0.04 -0.01 0.08 6 6 -0.05 0.00 0.07 -0.01 0.01 0.04 -0.04 -0.04 -0.02 7 1 -0.17 -0.10 0.14 -0.04 -0.01 0.06 -0.15 -0.10 0.07 8 1 -0.07 -0.02 0.13 -0.05 -0.01 0.07 -0.01 -0.02 -0.04 9 8 0.05 -0.03 -0.01 0.01 -0.03 0.01 -0.01 -0.01 -0.01 10 6 -0.01 -0.03 0.05 0.05 0.03 -0.06 0.00 0.00 -0.01 11 6 0.02 0.05 -0.04 -0.04 -0.03 0.08 0.00 0.00 0.01 12 6 -0.01 0.05 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 13 6 -0.01 -0.03 0.05 0.04 0.03 -0.07 0.00 0.01 -0.01 14 6 -0.04 -0.03 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 15 6 0.02 0.01 -0.07 -0.05 -0.05 0.07 0.00 0.00 0.01 16 1 -0.15 -0.15 0.23 0.20 0.20 -0.40 0.06 0.04 -0.06 17 1 0.00 0.06 -0.12 -0.08 -0.05 0.09 0.02 0.01 -0.02 18 1 0.16 0.13 -0.27 -0.22 -0.23 0.42 -0.04 -0.04 0.06 19 1 -0.09 0.01 0.06 0.01 0.06 -0.08 0.00 0.00 0.00 20 1 -0.17 -0.13 0.30 0.23 0.24 -0.41 0.03 0.04 -0.05 21 1 0.06 -0.03 -0.05 0.01 0.01 -0.08 0.09 -0.06 0.24 22 1 -0.07 0.01 -0.05 -0.03 0.00 -0.02 -0.05 0.04 -0.03 23 1 -0.22 -0.04 -0.11 -0.12 -0.04 -0.05 0.12 0.13 -0.01 24 1 -0.04 0.02 0.01 -0.01 0.02 0.00 -0.11 -0.08 0.00 25 1 -0.12 0.04 0.27 -0.02 0.05 0.12 -0.18 -0.11 0.06 26 1 0.28 0.06 -0.01 0.12 0.03 -0.02 0.03 -0.01 0.06 27 6 0.03 0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.01 28 6 0.01 -0.05 -0.01 0.01 -0.02 0.00 -0.01 0.01 -0.07 29 6 0.00 -0.08 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 30 6 0.02 0.02 0.00 0.01 0.01 -0.01 0.02 -0.02 0.08 31 6 -0.09 0.02 0.02 -0.04 0.01 0.01 0.00 0.00 0.01 32 6 -0.04 0.02 0.01 -0.02 0.01 0.01 -0.01 0.02 -0.07 33 1 -0.04 0.03 0.01 -0.02 0.02 -0.04 0.08 -0.09 0.44 34 1 -0.13 -0.05 0.02 -0.05 -0.03 0.02 -0.02 0.01 -0.08 35 1 0.03 0.00 0.00 0.02 -0.01 0.05 -0.09 0.10 -0.50 36 1 -0.08 -0.09 -0.01 -0.03 -0.04 0.01 -0.01 0.01 -0.04 37 1 0.01 -0.06 -0.02 0.00 -0.02 -0.05 0.07 -0.09 0.41 38 1 -0.04 -0.01 0.07 -0.04 -0.02 0.03 0.04 0.05 0.01 39 1 -0.23 0.17 -0.20 -0.14 0.06 -0.10 0.11 0.13 -0.02 40 41 42 A A A Frequencies -- 938.6785 952.8607 956.0233 Red. masses -- 1.8510 1.4167 1.3261 Frc consts -- 0.9609 0.7579 0.7141 IR Inten -- 0.0534 2.6148 0.1500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.02 0.05 -0.04 -0.05 0.01 0.00 -0.01 2 6 -0.01 0.01 -0.05 -0.01 0.00 0.02 0.00 0.00 0.01 3 6 0.07 0.08 0.00 -0.05 0.05 -0.03 -0.01 0.00 0.00 4 6 -0.03 -0.08 0.06 0.07 -0.07 -0.01 0.01 0.00 -0.01 5 6 -0.03 0.02 -0.09 -0.01 0.01 -0.01 0.00 0.00 0.01 6 6 0.03 0.05 0.04 -0.07 0.07 0.03 -0.01 0.00 0.00 7 1 0.13 0.08 -0.05 -0.05 -0.20 -0.12 -0.01 -0.02 0.00 8 1 -0.03 0.01 0.10 0.01 -0.01 0.33 0.00 0.00 0.03 9 8 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 10 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.03 -0.06 12 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.04 0.06 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 14 6 0.01 0.00 -0.01 0.00 0.00 0.02 0.05 0.05 -0.08 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.03 0.05 16 1 -0.04 -0.01 0.00 -0.02 -0.01 0.03 0.16 0.15 -0.29 17 1 -0.04 -0.03 0.06 0.05 0.03 -0.05 -0.28 -0.27 0.51 18 1 0.03 0.02 -0.04 -0.01 -0.02 0.01 0.07 0.07 -0.13 19 1 0.01 0.01 -0.02 -0.02 -0.03 0.04 0.20 0.20 -0.38 20 1 -0.02 -0.02 0.04 0.02 0.02 -0.04 -0.18 -0.17 0.32 21 1 -0.09 0.08 -0.32 -0.01 0.01 -0.07 0.00 0.00 0.01 22 1 0.08 -0.04 0.06 0.08 -0.12 0.28 0.00 -0.01 0.03 23 1 -0.12 -0.13 0.02 0.06 0.23 -0.02 0.02 0.05 -0.01 24 1 0.14 0.09 0.03 -0.02 -0.06 0.34 -0.02 -0.02 0.04 25 1 0.23 0.09 -0.15 0.06 -0.19 -0.26 -0.02 -0.03 -0.01 26 1 -0.01 0.00 0.01 0.05 -0.07 0.38 0.01 -0.01 0.04 27 6 0.02 -0.02 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 28 6 -0.01 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 30 6 0.01 -0.01 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 32 6 -0.02 0.02 -0.09 0.00 -0.01 0.02 0.00 0.00 0.01 33 1 0.08 -0.09 0.43 -0.02 0.02 -0.10 0.00 0.01 -0.03 34 1 0.00 0.00 0.00 0.02 -0.01 0.07 0.00 0.00 0.01 35 1 -0.08 0.09 -0.43 0.01 -0.01 0.05 0.00 0.00 0.02 36 1 0.02 -0.02 0.10 -0.02 0.02 -0.10 0.00 0.01 -0.02 37 1 0.07 -0.07 0.36 0.00 0.00 0.01 0.00 0.00 0.00 38 1 -0.07 -0.08 0.04 0.12 -0.08 0.32 0.01 0.00 0.03 39 1 -0.19 -0.07 -0.04 -0.08 0.28 -0.11 0.00 0.04 -0.02 43 44 45 A A A Frequencies -- 965.2920 980.7063 990.0610 Red. masses -- 1.3529 1.2242 3.6923 Frc consts -- 0.7427 0.6937 2.1324 IR Inten -- 0.0654 0.1797 49.1463 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 -0.05 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.05 -0.08 -0.03 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.08 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.03 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.21 -0.06 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.08 -0.04 0.07 7 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.04 0.10 0.26 8 1 0.00 0.00 0.05 -0.01 0.00 0.00 0.16 0.10 -0.32 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.22 0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.06 -0.03 11 6 0.00 0.00 0.00 -0.02 -0.02 0.04 -0.04 -0.06 -0.05 12 6 0.00 0.00 0.00 0.04 0.04 -0.07 0.06 -0.12 -0.03 13 6 0.00 0.00 0.00 -0.04 -0.03 0.06 0.04 -0.01 0.02 14 6 0.00 0.00 0.00 0.03 0.03 -0.05 0.06 0.04 0.06 15 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.05 0.03 16 1 0.00 0.00 0.00 0.08 0.08 -0.16 0.02 0.06 0.04 17 1 0.00 0.00 0.00 -0.19 -0.19 0.35 0.09 0.03 0.05 18 1 0.00 0.00 0.00 0.22 0.21 -0.40 0.06 0.04 0.05 19 1 0.00 0.00 -0.01 -0.27 -0.26 0.49 0.13 -0.12 0.02 20 1 0.00 0.00 0.00 0.15 0.15 -0.27 0.00 -0.09 -0.08 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.10 -0.04 22 1 0.01 -0.02 0.04 0.00 0.00 0.00 0.23 -0.05 0.29 23 1 0.01 0.04 -0.01 0.01 0.01 0.00 -0.15 0.20 -0.20 24 1 0.00 -0.01 0.04 -0.01 0.00 0.00 0.05 0.04 0.14 25 1 -0.01 -0.03 -0.03 -0.01 0.00 0.01 -0.16 -0.16 0.13 26 1 0.01 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.11 0.01 27 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 28 6 0.02 -0.02 0.09 0.00 0.00 0.00 -0.02 0.02 0.01 29 6 -0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.02 0.00 30 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 31 6 0.02 -0.02 0.09 0.00 0.00 0.00 -0.01 0.00 -0.01 32 6 -0.01 0.01 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 33 1 0.08 -0.09 0.42 0.00 0.00 0.00 0.01 0.02 -0.01 34 1 -0.09 0.10 -0.50 0.00 0.00 -0.01 -0.01 -0.03 0.05 35 1 0.01 -0.02 0.08 0.00 0.00 0.01 0.02 -0.03 -0.07 36 1 0.08 -0.09 0.45 0.00 0.00 0.00 0.05 0.02 0.05 37 1 -0.09 0.10 -0.49 0.00 0.00 0.00 -0.02 0.03 -0.01 38 1 0.01 -0.01 0.04 0.00 0.00 0.00 0.01 0.06 -0.08 39 1 0.00 0.05 -0.01 0.00 0.01 0.00 -0.27 -0.12 -0.15 46 47 48 A A A Frequencies -- 992.6403 1013.3421 1017.0079 Red. masses -- 1.2471 5.5858 4.2174 Frc consts -- 0.7240 3.3794 2.5701 IR Inten -- 0.1946 1.2293 5.6943 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.02 -0.07 -0.04 0.07 2 6 0.00 0.00 0.00 0.00 0.02 0.01 0.06 0.02 0.00 3 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.10 -0.02 -0.05 4 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.01 0.02 0.08 5 6 0.00 0.01 0.01 0.01 0.03 0.01 0.07 -0.01 -0.01 6 6 -0.01 0.00 0.00 -0.02 0.01 -0.02 -0.02 0.05 -0.07 7 1 0.00 -0.01 -0.02 -0.03 -0.05 -0.04 -0.01 -0.12 -0.16 8 1 0.00 0.00 0.02 -0.02 -0.01 0.07 0.23 0.10 0.00 9 8 0.00 -0.01 0.00 0.02 -0.04 -0.01 -0.02 0.03 0.01 10 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 11 6 0.00 0.00 0.00 -0.20 -0.22 -0.23 0.01 0.01 0.01 12 6 0.00 0.00 0.00 -0.02 0.11 0.05 0.01 -0.02 -0.01 13 6 0.00 0.00 0.00 0.27 -0.12 0.09 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 -0.05 -0.07 -0.07 0.01 0.01 0.01 15 6 0.00 0.00 0.00 -0.07 0.34 0.15 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.12 0.38 0.22 0.03 0.00 -0.02 17 1 0.00 0.00 0.00 0.00 -0.14 -0.04 0.00 0.00 0.02 18 1 0.00 0.00 0.00 0.28 -0.13 0.07 -0.01 0.02 0.00 19 1 0.00 0.00 0.00 0.05 0.10 0.09 0.01 -0.02 0.00 20 1 0.00 0.00 0.00 -0.09 -0.36 -0.24 0.01 0.01 0.01 21 1 0.01 0.00 0.02 0.04 -0.01 -0.02 0.10 -0.03 -0.03 22 1 -0.01 0.00 0.00 -0.02 0.03 -0.07 0.22 0.10 -0.03 23 1 0.01 0.01 0.00 0.04 -0.06 0.05 0.07 -0.16 0.11 24 1 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.10 0.01 0.03 25 1 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.15 -0.20 -0.09 26 1 0.00 0.00 0.01 0.03 0.03 0.00 0.23 0.07 -0.01 27 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.00 28 6 0.01 -0.01 0.04 0.01 -0.01 0.00 0.26 -0.14 -0.07 29 6 -0.01 0.02 -0.08 0.00 -0.01 0.00 -0.01 0.00 0.00 30 6 0.01 -0.02 0.08 -0.01 0.00 0.00 -0.22 -0.15 0.01 31 6 -0.01 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 32 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.03 0.27 0.06 33 1 -0.05 0.05 -0.26 -0.01 0.01 -0.01 -0.08 0.28 0.07 34 1 0.09 -0.09 0.47 0.00 0.01 0.01 -0.02 -0.04 0.00 35 1 -0.09 0.11 -0.51 -0.02 0.01 0.00 -0.24 -0.14 0.01 36 1 0.09 -0.10 0.51 -0.01 -0.01 0.00 -0.07 -0.02 0.01 37 1 -0.06 0.06 -0.31 0.01 -0.01 -0.02 0.23 -0.21 -0.10 38 1 0.01 0.00 0.01 0.01 0.00 0.01 0.09 0.03 -0.05 39 1 0.02 0.01 0.01 0.05 0.00 0.04 -0.12 -0.22 0.05 49 50 51 A A A Frequencies -- 1020.3192 1050.7552 1057.5775 Red. masses -- 2.9761 2.0522 2.0285 Frc consts -- 1.8254 1.3350 1.3368 IR Inten -- 24.0939 16.0368 21.9900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 0.09 0.09 0.07 0.05 -0.03 -0.02 -0.03 2 6 0.10 0.03 -0.01 -0.02 0.00 0.02 0.01 0.01 0.01 3 6 -0.13 -0.03 -0.08 0.05 0.06 -0.07 -0.02 -0.04 0.01 4 6 0.00 0.03 0.12 -0.10 -0.05 0.01 0.04 0.04 0.01 5 6 0.10 -0.01 -0.02 0.12 -0.01 -0.04 -0.05 0.02 0.01 6 6 -0.04 0.06 -0.09 -0.12 -0.08 0.02 0.04 0.03 -0.01 7 1 -0.01 -0.17 -0.23 -0.37 -0.24 0.20 0.11 0.07 -0.07 8 1 0.30 0.12 0.01 -0.14 -0.11 0.10 0.02 0.03 0.01 9 8 -0.02 0.03 0.01 -0.02 0.02 0.01 0.03 -0.04 0.00 10 6 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.01 0.01 11 6 0.00 0.01 0.01 -0.02 0.02 0.00 -0.05 0.05 0.00 12 6 0.01 -0.02 0.00 0.00 -0.07 -0.04 -0.03 -0.12 -0.07 13 6 -0.01 0.01 0.00 0.06 -0.02 0.02 0.14 -0.05 0.05 14 6 0.01 0.01 0.01 0.03 0.05 0.04 0.03 0.10 0.07 15 6 0.00 -0.01 0.00 -0.03 0.00 -0.01 -0.06 -0.01 -0.04 16 1 0.04 0.01 -0.02 -0.11 0.01 -0.11 -0.33 -0.03 -0.17 17 1 0.00 0.00 0.02 -0.06 0.15 0.06 -0.20 0.37 0.08 18 1 0.00 0.02 0.00 0.07 -0.01 0.02 0.16 -0.03 0.07 19 1 0.01 -0.02 0.01 -0.11 -0.08 -0.10 -0.30 -0.14 -0.24 20 1 0.01 0.00 0.00 -0.11 0.13 0.01 -0.32 0.35 0.01 21 1 0.13 -0.04 -0.03 0.10 0.01 -0.08 -0.06 0.03 -0.04 22 1 0.28 0.14 -0.06 -0.05 -0.02 -0.08 0.04 0.04 -0.01 23 1 0.09 -0.24 0.16 -0.32 -0.18 -0.09 0.19 0.05 0.09 24 1 0.12 0.00 0.05 0.20 0.10 -0.09 -0.07 -0.04 -0.01 25 1 -0.20 -0.27 -0.11 0.18 0.05 -0.21 -0.09 -0.02 0.10 26 1 0.25 0.08 -0.01 -0.04 0.01 -0.01 0.04 0.02 0.00 27 6 0.07 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 28 6 -0.10 0.05 0.03 0.01 0.01 0.00 0.00 -0.02 0.00 29 6 0.01 -0.11 -0.02 0.01 -0.03 -0.01 -0.01 0.03 0.01 30 6 0.09 0.07 0.00 -0.02 -0.01 0.00 0.02 0.02 0.00 31 6 -0.09 0.05 0.03 -0.01 0.02 0.01 0.02 -0.02 -0.01 32 6 0.02 -0.14 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 33 1 0.06 -0.14 -0.04 0.03 0.00 -0.02 -0.07 -0.01 0.01 34 1 -0.07 0.08 0.03 0.01 0.06 0.01 0.00 -0.08 -0.02 35 1 0.08 0.08 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 36 1 0.01 -0.11 -0.03 0.04 -0.03 -0.01 -0.08 0.02 0.02 37 1 -0.09 0.09 0.03 0.04 0.07 0.00 -0.03 -0.07 -0.01 38 1 0.11 0.04 -0.08 0.18 0.10 0.01 -0.10 -0.05 -0.01 39 1 -0.16 -0.29 0.06 0.35 0.02 0.17 -0.09 0.02 -0.05 52 53 54 A A A Frequencies -- 1062.0095 1082.5287 1096.2426 Red. masses -- 2.1485 2.4196 1.3520 Frc consts -- 1.4277 1.6706 0.9573 IR Inten -- 3.0402 0.2403 1.1170 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.13 0.02 -0.10 -0.01 -0.05 0.02 2 6 0.04 0.02 0.00 0.04 -0.04 0.23 -0.02 0.02 -0.05 3 6 -0.01 0.01 -0.02 0.10 0.03 -0.13 0.03 0.04 0.02 4 6 -0.03 -0.01 0.02 -0.08 -0.03 0.00 -0.06 -0.01 -0.05 5 6 0.04 -0.01 -0.01 0.00 0.00 0.03 0.04 -0.02 0.09 6 6 -0.04 0.00 -0.01 0.08 0.02 -0.01 0.01 0.03 -0.05 7 1 -0.08 -0.09 0.00 -0.19 -0.05 0.23 0.08 -0.01 -0.13 8 1 0.03 0.00 0.02 0.19 0.12 -0.21 0.33 0.15 -0.16 9 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 10 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 12 6 0.01 0.01 0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 13 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 14 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 15 6 0.01 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 16 1 0.06 0.01 0.02 -0.05 0.00 -0.02 0.13 0.00 0.05 17 1 0.03 -0.05 -0.01 0.03 -0.04 0.00 -0.07 0.07 0.00 18 1 -0.02 0.01 -0.01 -0.02 -0.04 -0.03 0.04 0.09 0.06 19 1 0.05 0.01 0.04 0.00 0.02 0.01 0.02 -0.02 0.00 20 1 0.05 -0.05 0.00 0.05 -0.04 0.00 -0.11 0.10 -0.01 21 1 0.05 -0.02 -0.02 -0.06 0.06 -0.27 0.12 -0.11 0.42 22 1 0.04 0.02 -0.03 -0.25 -0.05 -0.16 -0.40 -0.09 -0.15 23 1 -0.07 -0.09 0.00 0.24 -0.01 0.15 -0.23 0.00 -0.12 24 1 0.06 0.02 -0.01 0.13 0.03 -0.13 -0.13 -0.04 0.13 25 1 0.00 -0.03 -0.04 0.07 0.02 -0.10 0.22 0.13 -0.13 26 1 0.10 0.05 -0.01 0.10 -0.11 0.54 0.05 -0.02 0.20 27 6 -0.01 0.00 0.00 -0.01 0.01 -0.04 0.00 0.00 0.02 28 6 -0.01 -0.08 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 29 6 -0.08 0.14 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 30 6 0.12 0.09 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 6 0.11 -0.12 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 32 6 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 33 1 -0.39 -0.04 0.06 -0.01 0.01 -0.07 -0.02 -0.02 0.03 34 1 -0.05 -0.47 -0.09 0.00 0.01 0.00 0.02 0.02 0.00 35 1 0.13 0.10 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 36 1 -0.47 0.11 0.11 0.00 0.00 0.01 -0.02 -0.01 0.01 37 1 -0.16 -0.36 -0.04 -0.01 0.02 -0.07 0.02 0.02 0.00 38 1 0.05 0.03 -0.01 -0.15 0.01 -0.08 0.21 0.00 0.12 39 1 0.02 -0.04 0.03 -0.10 0.02 -0.08 -0.19 -0.06 -0.06 55 56 57 A A A Frequencies -- 1105.7540 1115.2076 1146.8275 Red. masses -- 1.7376 1.5396 2.2077 Frc consts -- 1.2517 1.1281 1.7108 IR Inten -- 1.0201 5.2021 24.4126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.00 0.01 -0.01 -0.04 0.10 0.05 2 6 0.04 -0.02 -0.02 0.00 0.00 0.03 0.09 -0.09 -0.03 3 6 -0.02 0.04 -0.01 0.00 -0.01 -0.02 -0.05 0.10 0.01 4 6 0.00 -0.03 0.00 0.00 0.01 0.02 0.03 -0.10 -0.01 5 6 0.01 0.05 0.02 -0.01 0.00 -0.03 0.00 0.16 0.02 6 6 0.00 -0.03 -0.02 -0.01 0.00 0.02 0.02 -0.11 -0.02 7 1 0.02 0.04 -0.01 -0.02 0.00 0.02 0.03 0.15 0.09 8 1 0.00 -0.01 -0.08 -0.10 -0.04 0.08 -0.09 -0.07 -0.24 9 8 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 -0.07 -0.02 10 6 0.00 -0.01 0.00 0.02 0.03 0.03 0.01 -0.01 0.00 11 6 0.01 0.00 0.01 -0.09 0.00 -0.05 -0.02 0.00 -0.01 12 6 -0.01 0.01 0.00 0.03 -0.05 -0.01 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.01 0.07 0.04 0.01 0.01 0.01 14 6 0.01 0.01 0.01 -0.05 -0.04 -0.05 -0.01 -0.01 -0.01 15 6 -0.01 0.01 0.00 0.08 -0.07 0.01 0.02 -0.01 0.00 16 1 -0.06 0.01 -0.02 0.39 -0.06 0.18 0.08 -0.01 0.06 17 1 0.02 0.00 0.01 -0.16 0.06 -0.05 -0.03 0.01 -0.01 18 1 -0.01 -0.07 -0.04 0.09 0.45 0.29 0.02 0.08 0.06 19 1 -0.06 0.01 -0.03 0.28 -0.03 0.13 0.03 0.00 0.02 20 1 0.04 -0.03 0.01 -0.37 0.32 -0.03 -0.11 0.11 0.00 21 1 -0.01 0.07 0.07 0.03 -0.05 -0.11 -0.11 0.27 0.07 22 1 -0.09 -0.06 0.02 0.06 0.03 -0.01 -0.01 -0.15 0.19 23 1 0.00 0.05 0.00 0.06 -0.03 0.05 0.05 0.17 0.00 24 1 -0.03 -0.01 0.16 0.02 0.00 -0.05 0.11 0.07 0.25 25 1 0.02 -0.06 -0.09 -0.02 0.00 0.01 -0.10 -0.21 -0.08 26 1 -0.14 -0.08 0.04 -0.02 0.00 0.00 -0.11 -0.16 0.01 27 6 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 28 6 -0.11 -0.02 0.02 -0.02 -0.01 0.00 0.04 0.03 0.00 29 6 0.01 0.07 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 30 6 0.05 -0.07 -0.02 0.01 -0.01 0.00 -0.01 0.02 0.01 31 6 -0.09 0.01 0.02 -0.02 0.00 0.00 0.03 -0.01 -0.01 32 6 0.05 0.10 0.01 0.01 0.02 0.00 -0.04 -0.02 0.00 33 1 0.36 0.14 -0.03 0.09 0.03 -0.02 -0.27 -0.05 0.04 34 1 -0.21 -0.23 -0.01 -0.04 -0.04 0.00 0.05 0.04 0.00 35 1 0.31 -0.43 -0.14 0.06 -0.09 -0.03 -0.13 0.19 0.06 36 1 0.21 0.10 -0.02 0.05 0.02 -0.01 -0.12 -0.04 0.01 37 1 -0.27 -0.33 -0.02 -0.06 -0.07 -0.01 0.14 0.23 0.02 38 1 -0.01 0.05 -0.10 -0.09 -0.02 -0.02 0.09 0.18 -0.21 39 1 -0.03 -0.11 0.03 0.05 0.04 0.01 -0.13 -0.24 0.00 58 59 60 A A A Frequencies -- 1187.4476 1188.9156 1192.3439 Red. masses -- 1.4506 1.1009 1.0987 Frc consts -- 1.2051 0.9169 0.9203 IR Inten -- 4.6910 3.3774 0.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.08 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.02 0.08 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.06 -0.19 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 -0.09 -0.03 0.22 0.00 0.00 -0.02 0.00 0.00 0.00 9 8 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 -0.01 -0.05 -0.01 -0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.05 0.03 0.00 0.00 0.00 14 6 0.00 0.02 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 15 6 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 1 0.16 0.02 0.09 -0.03 -0.01 -0.02 0.00 0.00 0.00 17 1 -0.06 0.08 0.01 0.22 -0.24 -0.01 0.00 0.00 0.00 18 1 0.01 0.01 0.01 0.12 0.53 0.35 0.00 0.00 0.00 19 1 -0.11 -0.02 -0.07 -0.50 -0.04 -0.30 0.00 0.00 0.00 20 1 0.08 -0.08 -0.01 0.22 -0.26 -0.02 0.00 0.00 0.00 21 1 0.08 -0.07 0.21 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.13 -0.07 0.17 -0.01 0.01 -0.02 0.00 0.00 0.00 23 1 -0.26 0.02 -0.15 0.02 0.00 0.01 0.00 0.00 0.00 24 1 0.35 0.19 -0.16 -0.03 -0.01 0.01 0.00 0.00 0.00 25 1 -0.20 -0.16 0.09 0.02 0.01 -0.01 0.00 0.00 0.00 26 1 -0.05 0.03 -0.21 0.00 0.00 0.02 0.01 0.01 0.00 27 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 33 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 0.03 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.46 0.05 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.53 -0.17 36 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.46 -0.05 0.07 37 1 0.01 0.01 0.03 0.00 0.00 0.00 0.07 0.14 0.02 38 1 -0.39 -0.12 -0.13 0.03 0.01 0.01 0.00 0.00 0.00 39 1 0.23 0.09 0.08 -0.02 -0.01 -0.01 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 1207.2758 1217.0644 1223.0946 Red. masses -- 1.2277 1.1390 1.2772 Frc consts -- 1.0543 0.9941 1.1258 IR Inten -- 18.9124 0.1402 3.0542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.02 0.06 -0.02 2 6 0.01 0.00 0.03 -0.01 0.01 0.00 0.01 -0.01 0.08 3 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.05 -0.03 4 6 0.01 0.02 0.03 0.00 0.00 0.00 0.02 0.01 0.03 5 6 -0.02 0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 -0.04 6 6 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.03 0.03 7 1 0.08 0.07 -0.03 0.00 0.00 0.01 0.29 0.19 -0.18 8 1 -0.07 -0.04 -0.01 0.00 0.00 -0.01 -0.13 -0.06 0.03 9 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 13 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 14 6 -0.03 0.05 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 15 6 0.04 -0.01 0.02 0.00 0.00 0.00 -0.03 0.01 -0.01 16 1 0.44 0.02 0.25 0.01 0.00 0.00 -0.17 0.00 -0.09 17 1 -0.40 0.45 0.02 -0.01 0.01 0.00 0.17 -0.19 0.00 18 1 -0.04 -0.14 -0.10 0.00 0.00 0.00 0.01 0.02 0.02 19 1 -0.20 -0.04 -0.13 0.00 0.00 0.00 0.08 0.01 0.05 20 1 0.26 -0.30 -0.02 0.00 0.00 0.00 -0.10 0.12 0.01 21 1 0.04 -0.05 0.06 -0.01 0.01 0.00 0.03 -0.03 0.37 22 1 0.05 0.04 -0.03 0.01 0.00 0.00 0.21 0.07 0.04 23 1 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.37 -0.13 -0.16 24 1 -0.05 -0.04 -0.01 0.01 0.01 -0.02 0.08 0.01 -0.14 25 1 0.12 0.07 -0.09 0.01 0.01 0.00 0.22 0.11 -0.21 26 1 0.01 -0.02 0.10 0.02 0.02 0.00 0.09 0.00 0.13 27 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 28 6 0.00 0.00 0.00 0.03 0.05 0.01 0.00 -0.01 0.00 29 6 0.00 0.00 0.00 -0.05 -0.01 0.01 0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.01 0.00 0.00 32 6 0.00 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 0.00 33 1 -0.01 0.00 0.00 0.50 0.05 -0.08 0.04 0.00 -0.02 34 1 0.01 0.01 0.00 -0.20 -0.42 -0.05 0.01 0.02 0.00 35 1 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.01 0.00 36 1 0.01 0.00 0.00 -0.50 -0.06 0.08 0.02 0.01 -0.01 37 1 0.00 0.00 -0.01 0.22 0.45 0.05 -0.01 0.00 -0.02 38 1 0.03 0.04 -0.01 0.03 0.00 0.02 -0.08 0.04 -0.08 39 1 -0.16 -0.03 -0.08 0.00 0.00 0.00 -0.31 -0.04 -0.16 64 65 66 A A A Frequencies -- 1227.1963 1255.8388 1282.6393 Red. masses -- 2.0867 1.5203 4.2370 Frc consts -- 1.8516 1.4127 4.1069 IR Inten -- 1.5791 20.9387 335.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.03 0.03 0.01 0.00 0.00 2 6 -0.06 -0.09 0.01 0.11 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 -0.02 0.00 0.01 0.04 -0.02 0.00 -0.01 0.00 4 6 0.01 0.03 0.01 -0.02 0.02 0.03 0.02 -0.01 -0.01 5 6 -0.01 -0.04 -0.01 0.04 -0.07 -0.01 0.04 -0.05 -0.01 6 6 0.01 0.02 0.01 -0.02 0.03 -0.02 0.01 0.01 -0.01 7 1 0.08 0.03 -0.06 0.18 0.04 -0.23 -0.02 -0.01 0.02 8 1 -0.12 -0.05 0.11 -0.29 -0.15 0.27 0.00 0.00 0.02 9 8 0.00 0.02 0.00 0.00 0.04 0.01 -0.22 0.11 -0.05 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.31 -0.21 0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.10 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.01 -0.06 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.13 0.01 0.08 16 1 -0.05 0.00 -0.03 -0.06 0.00 -0.04 -0.20 -0.03 -0.10 17 1 0.03 -0.03 0.00 0.03 -0.03 0.00 -0.31 0.21 -0.06 18 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.03 19 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.51 0.07 -0.24 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.20 0.04 21 1 0.06 -0.12 0.01 0.20 -0.26 -0.08 -0.20 0.25 0.13 22 1 -0.09 0.01 -0.08 -0.35 -0.04 -0.19 0.06 0.00 0.05 23 1 -0.01 -0.03 0.00 0.21 -0.05 0.14 -0.09 -0.03 -0.06 24 1 -0.14 -0.08 0.05 -0.20 -0.10 0.22 0.01 0.00 -0.02 25 1 0.13 0.07 -0.09 -0.03 -0.04 -0.02 0.00 0.00 -0.01 26 1 -0.54 -0.27 0.07 -0.19 -0.10 0.03 -0.03 0.00 -0.01 27 6 0.23 0.10 -0.02 -0.06 -0.10 -0.01 0.00 0.00 0.00 28 6 0.04 0.05 0.00 0.00 0.02 0.01 0.00 0.00 0.00 29 6 -0.04 -0.08 -0.01 -0.01 0.03 0.01 0.00 0.00 0.00 30 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 6 -0.07 0.02 0.02 0.04 0.01 0.00 0.00 0.00 0.00 32 6 0.00 0.03 0.01 -0.04 0.00 0.01 0.00 0.00 0.00 33 1 -0.45 0.00 0.08 0.02 0.01 0.00 -0.01 0.00 0.00 34 1 -0.17 -0.18 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 35 1 -0.02 0.05 0.01 -0.04 0.05 0.02 0.00 0.00 0.00 36 1 -0.24 -0.11 0.02 0.10 0.04 -0.01 0.01 0.00 0.00 37 1 -0.02 -0.08 -0.02 0.10 0.25 0.03 0.00 0.00 0.00 38 1 -0.17 -0.04 -0.05 -0.26 -0.01 -0.17 -0.06 -0.02 -0.02 39 1 0.04 0.02 0.01 -0.07 -0.06 -0.01 -0.07 0.00 -0.03 67 68 69 A A A Frequencies -- 1307.5804 1323.4685 1343.4396 Red. masses -- 1.3986 1.6576 1.5846 Frc consts -- 1.4089 1.7107 1.6851 IR Inten -- 1.0722 15.2313 12.9933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.01 0.05 0.00 -0.07 0.03 0.00 2 6 0.04 -0.09 -0.02 -0.09 -0.05 0.00 -0.01 0.01 -0.07 3 6 -0.06 0.02 0.02 0.01 0.04 0.02 0.06 -0.03 -0.03 4 6 0.04 0.03 -0.01 -0.01 -0.03 -0.01 -0.02 0.02 0.00 5 6 -0.05 -0.01 0.01 0.03 -0.02 0.00 0.00 -0.01 0.03 6 6 0.05 0.02 0.00 0.00 -0.03 -0.01 0.02 -0.02 0.00 7 1 -0.09 -0.02 0.12 0.24 0.13 -0.18 0.14 0.11 -0.07 8 1 -0.08 -0.03 0.06 -0.29 -0.16 0.14 -0.16 -0.09 0.09 9 8 0.00 0.01 0.00 0.00 0.02 0.00 0.02 0.00 0.01 10 6 0.02 0.01 0.01 0.01 -0.02 0.00 -0.05 -0.10 -0.08 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 12 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.06 0.01 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.06 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 16 1 -0.05 -0.01 -0.03 0.00 0.00 0.00 0.23 0.03 0.15 17 1 -0.03 0.03 0.00 0.03 -0.03 0.00 0.18 -0.17 0.01 18 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 19 1 0.01 0.00 0.01 -0.03 0.00 -0.02 -0.18 -0.01 -0.11 20 1 0.02 -0.02 0.00 -0.02 0.03 0.00 -0.14 0.18 0.02 21 1 0.03 -0.10 -0.05 0.17 -0.18 -0.09 -0.02 0.00 -0.14 22 1 -0.06 0.00 -0.03 -0.30 -0.11 -0.07 0.25 0.09 0.08 23 1 -0.14 0.01 -0.09 0.29 0.07 0.13 -0.16 -0.08 -0.06 24 1 -0.19 -0.09 0.24 0.20 0.13 -0.06 -0.23 -0.13 0.04 25 1 0.33 0.12 -0.33 -0.15 -0.09 0.12 -0.13 -0.05 0.16 26 1 0.41 0.04 -0.05 0.19 0.05 0.00 0.10 -0.10 0.49 27 6 -0.03 0.06 0.02 -0.03 0.14 0.03 0.00 -0.01 0.01 28 6 0.01 -0.02 0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 29 6 0.03 -0.01 -0.01 0.06 -0.01 -0.01 0.00 0.00 0.00 30 6 -0.01 0.01 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 31 6 -0.01 -0.03 0.00 -0.04 -0.06 -0.01 0.00 0.00 0.00 32 6 0.02 -0.01 -0.01 0.07 -0.01 -0.01 -0.01 0.00 0.00 33 1 0.12 -0.01 -0.02 0.12 0.00 -0.02 0.00 0.00 0.01 34 1 0.05 0.08 0.01 0.05 0.11 0.01 0.00 -0.01 0.00 35 1 -0.01 0.01 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 36 1 -0.11 -0.02 0.02 -0.18 -0.04 0.02 0.00 0.00 0.00 37 1 -0.04 -0.12 -0.02 -0.10 -0.24 -0.03 0.00 0.01 -0.01 38 1 -0.24 0.01 -0.18 0.23 0.12 0.03 0.19 0.10 0.00 39 1 0.43 0.01 0.22 -0.22 -0.06 -0.10 0.25 0.02 0.14 70 71 72 A A A Frequencies -- 1347.4810 1367.0683 1368.6179 Red. masses -- 1.6927 2.1913 1.4900 Frc consts -- 1.8109 2.4128 1.6444 IR Inten -- 16.4547 1.4249 4.2646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 0.01 0.01 0.00 0.05 0.00 -0.01 2 6 -0.02 0.02 -0.06 -0.04 -0.02 0.00 0.01 -0.02 -0.02 3 6 0.05 -0.01 -0.04 0.01 0.01 0.00 0.06 0.03 -0.05 4 6 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.01 0.05 5 6 0.01 0.00 0.03 0.01 0.00 0.00 0.04 -0.01 -0.08 6 6 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.05 0.02 0.05 7 1 0.14 0.11 -0.07 0.05 0.04 -0.03 0.03 0.01 -0.03 8 1 -0.14 -0.09 0.08 -0.02 -0.02 0.01 0.23 0.13 -0.07 9 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 -0.03 0.01 10 6 0.07 0.11 0.10 0.01 0.00 0.01 -0.02 0.00 -0.01 11 6 0.02 -0.04 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 12 6 -0.07 -0.01 -0.04 -0.01 0.00 0.00 0.01 -0.01 0.00 13 6 0.01 0.03 0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 14 6 0.04 -0.07 -0.02 0.00 -0.01 0.00 0.00 0.01 0.01 15 6 -0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 -0.29 -0.04 -0.18 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.22 0.21 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.01 0.05 0.03 0.00 -0.01 -0.01 0.01 0.04 0.03 19 1 0.22 0.01 0.13 -0.01 0.00 0.00 0.06 -0.01 0.03 20 1 0.16 -0.21 -0.02 -0.01 0.01 0.00 0.05 -0.06 0.00 21 1 0.02 -0.01 -0.02 0.03 -0.03 0.00 -0.25 0.32 0.33 22 1 0.11 0.02 0.05 -0.03 -0.02 -0.01 -0.06 0.01 -0.09 23 1 -0.22 -0.09 -0.09 0.06 0.02 0.03 -0.07 -0.08 0.02 24 1 -0.09 -0.06 -0.03 0.03 0.02 -0.01 -0.22 -0.12 0.16 25 1 -0.25 -0.12 0.22 -0.04 -0.02 0.03 -0.25 -0.15 0.18 26 1 0.05 -0.08 0.44 0.19 0.06 -0.02 -0.20 -0.11 0.07 27 6 0.00 -0.01 0.01 0.04 -0.02 -0.01 -0.05 0.06 0.02 28 6 0.00 0.00 0.00 0.09 0.14 0.01 0.00 -0.01 0.00 29 6 0.00 0.00 0.00 -0.09 -0.02 0.01 0.06 0.00 -0.01 30 6 0.00 0.00 0.00 0.09 -0.13 -0.04 -0.01 0.01 0.00 31 6 0.00 0.00 0.00 0.04 0.08 0.01 -0.02 -0.05 -0.01 32 6 0.00 0.00 0.00 -0.16 -0.03 0.02 0.01 0.00 0.00 33 1 -0.02 0.00 0.01 0.53 0.04 -0.09 0.20 0.02 -0.03 34 1 -0.01 -0.01 0.00 0.08 0.16 0.02 0.09 0.17 0.02 35 1 0.01 -0.01 0.00 -0.20 0.29 0.10 -0.05 0.07 0.02 36 1 0.02 0.00 0.00 -0.19 -0.04 0.03 -0.20 -0.03 0.03 37 1 0.01 0.02 0.00 -0.24 -0.52 -0.06 -0.07 -0.15 -0.02 38 1 0.21 0.10 0.02 0.03 0.02 0.00 -0.35 -0.11 -0.08 39 1 0.17 0.02 0.10 -0.04 -0.01 -0.02 0.08 0.03 0.01 73 74 75 A A A Frequencies -- 1370.4425 1377.3652 1389.6195 Red. masses -- 2.0363 1.6462 1.3193 Frc consts -- 2.2533 1.8400 1.5010 IR Inten -- 10.2217 1.7117 0.5556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.05 0.01 0.05 0.05 0.02 0.05 2 6 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.02 -0.10 3 6 0.00 0.01 -0.01 0.04 -0.02 0.00 -0.04 -0.04 0.06 4 6 0.02 -0.02 0.03 -0.08 0.02 -0.06 -0.02 -0.01 -0.03 5 6 -0.02 0.01 -0.07 0.03 -0.02 0.10 0.01 -0.01 -0.04 6 6 -0.01 -0.01 0.05 0.04 0.03 -0.09 0.01 0.03 -0.02 7 1 0.02 0.02 0.02 -0.21 -0.14 0.08 -0.18 -0.07 0.14 8 1 0.12 0.08 -0.11 -0.18 -0.12 0.17 0.00 -0.01 0.11 9 8 -0.02 0.03 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 10 6 0.04 0.01 0.03 0.01 0.02 0.01 0.00 0.00 0.00 11 6 0.12 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 12 6 -0.06 0.02 -0.02 -0.03 0.00 -0.02 0.00 0.00 0.00 13 6 0.02 0.13 0.08 0.01 0.05 0.03 0.00 0.00 0.00 14 6 0.04 -0.05 -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 15 6 -0.12 0.00 -0.07 -0.04 0.00 -0.02 0.00 0.00 0.00 16 1 0.39 0.03 0.22 0.14 0.01 0.08 0.01 0.00 0.00 17 1 0.13 -0.16 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 18 1 -0.09 -0.32 -0.22 -0.02 -0.08 -0.06 0.00 0.00 0.00 19 1 -0.30 0.00 -0.16 -0.04 0.00 -0.02 0.01 0.00 0.01 20 1 -0.30 0.37 0.03 -0.06 0.08 0.00 0.01 -0.01 0.00 21 1 0.09 -0.11 0.17 -0.13 0.16 -0.17 -0.03 0.05 0.26 22 1 -0.10 -0.04 -0.03 0.43 0.13 0.16 -0.02 -0.03 0.06 23 1 0.01 -0.03 0.02 0.02 0.02 -0.01 0.28 0.04 0.11 24 1 0.04 0.02 0.01 -0.26 -0.13 0.08 0.28 0.16 -0.29 25 1 -0.11 -0.07 0.07 0.15 0.09 -0.06 0.07 0.05 0.00 26 1 0.02 0.00 0.03 -0.23 -0.08 -0.03 0.16 -0.09 0.57 27 6 0.00 0.00 0.00 -0.04 0.04 0.01 0.01 -0.01 0.01 28 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 0.00 30 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.01 0.00 32 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 1 -0.04 0.00 0.01 0.14 0.02 -0.02 -0.02 -0.01 0.02 34 1 -0.01 -0.02 0.00 0.07 0.12 0.01 -0.01 -0.03 0.00 35 1 0.01 -0.02 -0.01 -0.04 0.06 0.02 0.01 -0.01 0.00 36 1 0.02 0.00 0.00 -0.14 -0.02 0.02 0.03 0.00 -0.01 37 1 0.02 0.03 0.01 -0.05 -0.10 -0.02 0.01 0.01 0.02 38 1 -0.03 -0.02 0.02 -0.07 -0.01 -0.07 -0.37 -0.05 -0.22 39 1 0.18 0.05 0.07 -0.38 -0.12 -0.14 -0.02 -0.05 0.02 76 77 78 A A A Frequencies -- 1399.0770 1407.4559 1414.4440 Red. masses -- 1.3514 1.4391 1.4371 Frc consts -- 1.5586 1.6797 1.6940 IR Inten -- 16.7707 5.2407 12.3935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.04 0.03 0.00 0.01 0.00 0.03 2 6 -0.04 -0.03 0.03 -0.05 -0.04 0.00 -0.01 0.01 0.00 3 6 0.03 0.03 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.02 4 6 -0.06 0.00 -0.01 0.00 0.03 -0.02 0.14 0.03 0.05 5 6 0.05 -0.04 -0.07 0.08 -0.05 0.08 -0.03 -0.05 0.02 6 6 0.06 0.03 -0.01 -0.09 -0.03 0.03 0.07 0.04 -0.06 7 1 -0.02 0.02 0.06 0.30 0.15 -0.29 -0.23 -0.15 0.15 8 1 -0.25 -0.13 0.24 0.17 0.07 -0.06 -0.24 -0.12 0.16 9 8 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 10 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 -0.01 11 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 14 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 15 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 16 1 0.04 0.00 0.03 0.07 0.00 0.07 0.11 0.00 0.07 17 1 0.02 -0.01 0.01 -0.01 0.02 0.00 0.04 -0.04 0.00 18 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 19 1 0.04 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.01 -0.02 20 1 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 21 1 -0.24 0.29 0.51 -0.31 0.39 -0.43 -0.31 0.26 -0.10 22 1 0.08 0.04 -0.01 -0.06 0.03 -0.10 -0.44 -0.10 -0.20 23 1 0.24 0.03 0.13 0.01 0.07 -0.02 -0.40 -0.08 -0.20 24 1 -0.17 -0.07 0.16 -0.06 0.00 -0.02 0.12 0.06 -0.08 25 1 0.01 0.00 0.00 0.09 0.01 -0.07 -0.16 -0.11 0.06 26 1 0.30 0.14 -0.22 0.34 0.08 0.02 0.01 0.02 0.03 27 6 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 28 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 29 6 -0.04 -0.01 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 6 0.01 0.03 0.00 0.01 0.03 0.00 0.01 0.01 0.00 32 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 33 1 -0.13 -0.02 0.02 -0.12 -0.02 0.02 0.01 0.00 0.00 34 1 -0.07 -0.13 -0.01 -0.06 -0.12 -0.01 -0.01 -0.02 0.00 35 1 0.05 -0.08 -0.03 0.05 -0.07 -0.02 0.01 -0.01 0.00 36 1 0.13 0.01 -0.02 0.10 0.01 -0.02 0.03 0.00 -0.01 37 1 0.04 0.08 0.00 0.04 0.07 0.01 0.00 0.00 0.00 38 1 0.19 0.05 0.10 -0.23 -0.03 -0.11 0.06 0.02 0.00 39 1 0.05 -0.03 0.03 -0.01 0.00 -0.02 -0.19 -0.07 -0.06 79 80 81 A A A Frequencies -- 1428.0607 1502.1140 1502.6045 Red. masses -- 1.4635 2.0723 1.2709 Frc consts -- 1.7585 2.7549 1.6906 IR Inten -- 15.8896 6.3561 1.4866 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.04 -0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.09 -0.05 0.01 0.05 -0.01 -0.01 0.00 0.00 0.01 3 6 0.07 0.05 -0.05 -0.01 -0.01 0.00 0.01 0.01 0.01 4 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.01 0.04 -0.03 5 6 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.03 -0.03 7 1 -0.19 -0.09 0.13 0.02 -0.04 -0.03 -0.03 0.35 0.17 8 1 0.08 0.03 -0.06 -0.02 0.01 -0.05 0.27 -0.03 0.28 9 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 10 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.05 0.03 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 -0.02 12 6 0.01 0.00 0.01 -0.02 0.01 0.00 0.05 -0.03 0.01 13 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 14 6 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.02 15 6 0.01 0.00 0.01 -0.01 0.01 0.00 0.03 -0.03 0.00 16 1 -0.05 0.00 -0.05 0.02 0.01 0.02 -0.05 -0.05 -0.05 17 1 0.00 0.00 0.00 -0.03 0.05 0.01 0.10 -0.15 -0.03 18 1 0.00 0.00 0.00 0.02 0.07 0.04 -0.04 -0.21 -0.13 19 1 -0.02 0.00 -0.01 0.04 0.01 0.03 -0.10 -0.05 -0.08 20 1 -0.01 0.01 0.00 -0.01 0.03 0.01 0.04 -0.10 -0.03 21 1 0.26 -0.31 -0.02 -0.01 0.01 0.00 -0.01 0.02 -0.01 22 1 0.10 0.01 0.05 -0.06 -0.04 0.17 -0.17 -0.11 0.42 23 1 -0.16 -0.05 -0.05 0.04 -0.17 0.01 0.08 -0.46 0.02 24 1 -0.26 -0.12 0.16 0.02 0.00 0.00 -0.11 0.01 -0.11 25 1 -0.23 -0.17 0.15 0.03 0.03 -0.01 0.02 -0.14 -0.09 26 1 0.39 0.12 -0.04 -0.31 -0.13 0.02 0.00 0.01 -0.05 27 6 0.02 0.00 0.00 -0.09 0.12 0.04 0.00 0.00 0.00 28 6 0.01 0.00 0.00 0.10 0.01 -0.02 0.00 0.00 0.00 29 6 -0.04 -0.01 0.00 -0.09 -0.08 0.00 0.00 0.00 0.00 30 6 -0.01 0.01 0.00 -0.07 0.09 0.03 0.00 0.00 0.00 31 6 0.02 0.03 0.00 0.11 0.07 -0.01 0.00 0.00 0.00 32 6 0.01 -0.01 0.00 -0.05 -0.09 -0.01 0.00 0.00 0.00 33 1 -0.09 -0.03 0.01 0.23 -0.07 -0.06 -0.01 0.00 0.00 34 1 -0.07 -0.14 -0.02 -0.08 -0.35 -0.06 0.00 0.01 0.00 35 1 0.07 -0.11 -0.04 0.31 -0.45 -0.15 -0.01 0.01 0.00 36 1 0.13 0.00 -0.02 0.34 -0.05 -0.07 -0.01 0.00 0.00 37 1 0.04 0.06 0.00 -0.01 -0.23 -0.05 0.00 0.00 0.00 38 1 -0.32 -0.07 -0.10 0.03 0.01 -0.03 0.07 0.04 -0.13 39 1 -0.27 -0.12 -0.11 0.03 0.05 0.01 -0.04 0.16 -0.02 82 83 84 A A A Frequencies -- 1504.4270 1513.8214 1516.4736 Red. masses -- 1.7565 1.1014 1.1017 Frc consts -- 2.3422 1.4872 1.4927 IR Inten -- 1.2228 4.0691 7.2338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.05 0.04 0.00 0.01 -0.01 2 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.02 0.02 0.03 -0.02 -0.02 -0.03 4 6 0.01 0.04 -0.03 0.00 -0.03 0.03 0.00 -0.02 0.02 5 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 6 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.05 7 1 -0.03 0.14 0.09 -0.02 0.09 0.07 -0.06 0.48 0.25 8 1 0.11 -0.01 0.12 0.07 -0.01 0.08 0.34 -0.06 0.42 9 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.02 -0.09 -0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.01 11 6 0.08 -0.01 0.04 0.01 0.00 0.00 0.01 0.00 0.00 12 6 -0.09 0.05 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 13 6 -0.02 -0.08 -0.05 0.00 -0.01 -0.01 0.00 -0.01 -0.01 14 6 0.10 -0.04 0.03 0.01 0.00 0.00 0.01 0.00 0.00 15 6 -0.07 0.06 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 16 1 0.12 0.08 0.11 0.02 0.01 0.01 0.02 0.01 0.01 17 1 -0.16 0.26 0.05 -0.02 0.03 0.01 -0.01 0.03 0.01 18 1 0.08 0.38 0.25 0.01 0.05 0.03 0.01 0.04 0.03 19 1 0.19 0.08 0.15 0.02 0.01 0.02 0.02 0.01 0.02 20 1 -0.06 0.17 0.06 -0.01 0.02 0.01 -0.01 0.02 0.01 21 1 0.00 -0.01 -0.02 0.01 -0.03 0.03 0.01 -0.03 -0.02 22 1 -0.18 -0.11 0.38 0.09 0.07 -0.28 0.07 0.05 -0.23 23 1 0.06 -0.43 0.01 -0.05 0.29 0.00 -0.06 0.23 -0.02 24 1 -0.08 0.00 -0.06 -0.19 0.03 -0.23 0.23 -0.03 0.28 25 1 0.00 -0.09 -0.05 0.02 -0.27 -0.13 -0.04 0.31 0.17 26 1 0.06 0.03 -0.04 -0.02 0.00 -0.02 -0.03 -0.02 0.00 27 6 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 28 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 31 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 32 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 1 -0.04 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 34 1 0.01 0.06 0.01 -0.01 -0.02 0.00 -0.01 -0.03 0.00 35 1 -0.06 0.08 0.03 0.01 -0.02 -0.01 0.02 -0.03 -0.01 36 1 -0.06 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 37 1 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 38 1 0.02 0.01 -0.03 0.19 0.13 -0.50 -0.01 -0.01 0.06 39 1 -0.02 0.04 -0.01 -0.11 0.54 -0.03 0.00 -0.06 -0.01 85 86 87 A A A Frequencies -- 1529.0502 1544.8822 1546.7903 Red. masses -- 1.1121 2.2697 2.1615 Frc consts -- 1.5319 3.1917 3.0470 IR Inten -- 6.4278 128.6176 9.9955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 3 6 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.01 4 6 0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 -0.18 -0.09 0.00 0.01 0.01 -0.01 0.01 0.01 8 1 -0.11 0.03 -0.16 0.02 0.01 -0.02 0.01 0.00 0.01 9 8 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.01 0.01 0.00 10 6 0.01 0.00 0.00 0.14 -0.08 0.03 0.04 -0.02 0.01 11 6 -0.01 0.01 0.00 -0.04 0.11 0.04 -0.01 0.03 0.01 12 6 -0.01 -0.01 -0.01 -0.12 -0.04 -0.09 -0.03 -0.01 -0.02 13 6 0.01 0.00 0.01 0.09 -0.03 0.03 0.02 -0.01 0.01 14 6 -0.01 0.01 0.00 -0.06 0.11 0.03 -0.02 0.03 0.01 15 6 -0.01 0.00 -0.01 -0.09 -0.04 -0.07 -0.02 -0.01 -0.02 16 1 0.03 0.00 0.02 0.42 -0.02 0.22 0.11 -0.01 0.06 17 1 0.03 -0.03 0.00 0.31 -0.29 0.02 0.08 -0.08 0.00 18 1 0.00 -0.02 -0.01 0.11 -0.04 0.04 0.03 -0.01 0.01 19 1 0.03 -0.01 0.01 0.41 -0.01 0.22 0.11 0.00 0.06 20 1 0.03 -0.03 0.00 0.30 -0.27 0.02 0.08 -0.07 0.01 21 1 -0.01 0.03 0.00 0.04 -0.05 -0.05 0.01 -0.02 -0.01 22 1 -0.04 -0.03 0.16 0.03 0.01 -0.02 0.01 0.00 -0.02 23 1 0.02 -0.16 0.00 -0.02 0.04 -0.01 -0.01 0.02 0.00 24 1 0.28 -0.07 0.42 -0.03 0.00 -0.03 -0.05 0.02 -0.09 25 1 -0.06 0.43 0.23 0.01 -0.04 -0.02 0.01 -0.09 -0.05 26 1 0.08 0.02 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 27 6 0.00 -0.02 0.00 0.03 0.02 0.00 -0.11 -0.08 0.00 28 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 0.11 0.02 29 6 0.02 0.00 0.00 -0.04 0.01 0.01 0.14 -0.02 -0.03 30 6 0.00 -0.01 0.00 0.02 0.02 0.00 -0.08 -0.06 0.00 31 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.03 0.14 0.02 32 6 0.01 0.00 0.00 -0.03 0.01 0.01 0.11 -0.03 -0.03 33 1 -0.06 -0.01 0.01 0.12 0.03 -0.02 -0.41 -0.10 0.05 34 1 -0.02 -0.02 0.00 0.07 0.11 0.01 -0.23 -0.37 -0.03 35 1 -0.03 0.02 0.01 0.03 0.02 0.00 -0.10 -0.07 0.00 36 1 -0.06 -0.01 0.01 0.13 0.03 -0.02 -0.44 -0.09 0.06 37 1 -0.02 -0.01 0.00 0.07 0.10 0.01 -0.25 -0.37 -0.03 38 1 0.09 0.09 -0.39 -0.02 -0.01 0.04 -0.02 -0.02 0.10 39 1 -0.09 0.39 -0.02 0.01 -0.04 0.00 0.02 -0.10 0.00 88 89 90 A A A Frequencies -- 1642.3675 1642.6231 1663.2833 Red. masses -- 5.8153 5.3473 5.6585 Frc consts -- 9.2419 8.5007 9.2233 IR Inten -- 24.5575 1.5267 95.2757 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 -0.03 0.02 0.01 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 8 1 0.00 -0.01 0.02 -0.01 0.00 -0.01 -0.02 -0.01 0.03 9 8 0.02 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 10 6 -0.12 -0.23 -0.19 0.01 0.02 0.02 -0.14 0.13 -0.01 11 6 0.03 0.14 0.09 0.00 -0.02 -0.01 0.24 -0.21 0.02 12 6 -0.17 -0.12 -0.16 0.02 0.01 0.02 -0.23 0.08 -0.08 13 6 0.09 0.27 0.20 -0.01 -0.03 -0.02 0.10 -0.13 -0.01 14 6 -0.02 -0.16 -0.10 0.00 0.02 0.01 -0.21 0.21 -0.01 15 6 0.19 0.11 0.16 -0.02 -0.01 -0.02 0.21 -0.08 0.07 16 1 -0.37 0.09 -0.16 0.04 -0.01 0.02 -0.20 -0.11 -0.16 17 1 -0.20 0.01 -0.10 0.02 0.00 0.01 0.23 -0.28 -0.02 18 1 -0.06 -0.37 -0.23 0.01 0.04 0.02 0.16 0.04 0.11 19 1 0.28 -0.10 0.10 -0.03 0.01 -0.01 0.22 0.12 0.18 20 1 0.17 -0.01 0.09 -0.02 0.00 -0.01 -0.21 0.32 0.05 21 1 0.00 -0.02 0.03 0.00 0.00 0.00 -0.06 0.06 0.02 22 1 -0.02 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.00 0.01 25 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 26 1 0.02 0.01 0.00 0.22 0.10 -0.02 0.00 0.00 0.00 27 6 0.02 -0.03 -0.01 0.16 -0.23 -0.08 -0.06 -0.04 0.00 28 6 0.00 0.02 0.01 -0.02 0.20 0.04 0.07 0.08 0.00 29 6 0.02 -0.01 -0.01 0.16 -0.12 -0.05 -0.10 -0.04 0.01 30 6 -0.02 0.03 0.01 -0.19 0.29 0.09 0.04 0.03 0.00 31 6 0.00 -0.03 -0.01 0.05 -0.20 -0.05 -0.07 -0.08 0.00 32 6 -0.02 0.01 0.01 -0.18 0.09 0.05 0.10 0.04 -0.01 33 1 0.03 0.02 0.00 0.26 0.14 -0.02 -0.14 0.01 0.03 34 1 0.03 0.01 0.00 0.22 0.10 -0.02 0.03 0.12 0.02 35 1 0.03 -0.04 -0.01 0.27 -0.38 -0.13 0.04 0.03 0.00 36 1 -0.02 -0.02 0.00 -0.16 -0.18 -0.01 0.12 -0.01 -0.02 37 1 -0.03 -0.03 0.00 -0.23 -0.21 0.00 -0.04 -0.14 -0.02 38 1 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.00 -0.02 39 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 91 92 93 A A A Frequencies -- 1664.5847 3002.6896 3032.3149 Red. masses -- 5.5649 1.0829 1.0730 Frc consts -- 9.0848 5.7525 5.8131 IR Inten -- 7.4956 18.4271 9.3760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 2 6 -0.02 -0.02 0.00 0.02 -0.08 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 7 1 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.19 -0.10 0.17 8 1 -0.01 0.00 0.01 0.01 -0.03 -0.01 -0.19 0.64 0.19 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.09 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.09 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.08 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 -0.04 -0.06 0.00 0.00 0.00 -0.01 0.02 0.01 17 1 0.08 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.08 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.02 0.01 0.01 0.00 0.00 -0.47 -0.42 0.00 22 1 -0.01 0.00 0.00 0.01 -0.03 -0.01 -0.04 0.14 0.03 23 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.05 0.00 -0.09 24 1 0.01 0.00 0.00 0.02 -0.09 -0.02 0.00 -0.01 0.00 25 1 0.01 0.01 0.00 0.02 -0.01 0.02 0.02 -0.01 0.02 26 1 0.00 -0.01 0.00 -0.29 0.91 0.23 -0.01 0.03 0.01 27 6 0.17 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.18 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.25 0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.17 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.27 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.36 -0.03 -0.07 0.00 -0.02 0.00 0.00 0.00 0.00 34 1 -0.07 -0.30 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.12 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.31 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.10 0.37 0.06 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 0.00 0.03 -0.09 -0.02 0.02 -0.07 -0.01 39 1 0.01 0.01 0.00 0.02 0.00 -0.03 0.02 0.00 -0.06 94 95 96 A A A Frequencies -- 3035.5443 3051.0313 3052.8799 Red. masses -- 1.0683 1.0765 1.0598 Frc consts -- 5.7996 5.9042 5.8198 IR Inten -- 5.8472 84.7795 25.0363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.05 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 4 6 0.01 -0.05 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 5 6 0.02 0.02 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 6 6 0.00 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.01 0.01 7 1 -0.10 0.06 -0.09 0.10 -0.05 0.10 -0.08 0.04 -0.08 8 1 0.13 -0.42 -0.13 -0.11 0.37 0.11 -0.01 0.03 0.01 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 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 0.00 21 1 -0.26 -0.23 0.01 0.51 0.45 -0.01 0.01 0.01 0.00 22 1 -0.21 0.67 0.14 -0.15 0.48 0.10 0.01 -0.02 0.00 23 1 0.14 -0.02 -0.30 0.10 -0.01 -0.20 0.02 0.00 -0.04 24 1 0.01 -0.05 -0.02 0.00 0.00 0.00 -0.08 0.27 0.07 25 1 0.05 -0.03 0.06 0.11 -0.05 0.11 0.22 -0.11 0.21 26 1 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 -0.02 -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 -0.01 0.00 0.00 38 1 -0.01 0.04 0.01 0.01 -0.02 0.00 0.19 -0.58 -0.13 39 1 -0.01 0.00 0.04 0.04 0.00 -0.10 -0.26 0.02 0.57 97 98 99 A A A Frequencies -- 3056.0026 3089.6399 3091.1645 Red. masses -- 1.0619 1.0980 1.0980 Frc consts -- 5.8432 6.1756 6.1814 IR Inten -- 15.5594 54.7940 6.5829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 -0.02 -0.03 -0.02 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.02 -0.03 -0.05 -0.03 0.03 -0.01 -0.02 0.02 -0.01 4 6 -0.01 0.01 0.01 0.03 -0.01 -0.05 0.02 -0.01 -0.04 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.02 0.02 -0.02 0.03 -0.02 0.03 7 1 0.03 -0.02 0.03 0.28 -0.13 0.27 -0.36 0.17 -0.34 8 1 0.02 -0.07 -0.02 0.02 -0.07 -0.02 -0.03 0.09 0.03 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 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 0.00 21 1 -0.06 -0.05 0.00 -0.01 -0.01 0.00 -0.04 -0.03 0.00 22 1 0.04 -0.14 -0.03 -0.05 0.17 0.03 -0.05 0.17 0.03 23 1 0.03 0.00 -0.08 -0.25 0.01 0.53 -0.22 0.01 0.48 24 1 -0.17 0.53 0.15 0.08 -0.27 -0.08 0.04 -0.15 -0.05 25 1 0.45 -0.22 0.43 0.25 -0.11 0.24 0.17 -0.08 0.16 26 1 -0.01 0.04 0.01 0.00 0.00 0.00 0.02 -0.07 -0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 38 1 -0.09 0.28 0.06 -0.08 0.27 0.05 0.10 -0.31 -0.06 39 1 0.12 -0.01 -0.28 -0.15 0.00 0.34 0.18 0.00 -0.40 100 101 102 A A A Frequencies -- 3095.7515 3100.0000 3171.2460 Red. masses -- 1.1020 1.1034 1.0862 Frc consts -- 6.2222 6.2474 6.4358 IR Inten -- 10.3285 66.6006 9.5216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 0.00 0.04 -0.06 0.01 0.00 0.00 0.00 4 6 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.04 -0.03 0.02 -0.02 0.01 0.00 0.00 0.00 7 1 0.42 -0.20 0.40 -0.16 0.07 -0.15 0.00 0.00 0.00 8 1 0.07 -0.27 -0.09 -0.04 0.14 0.05 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 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 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.12 0.02 -0.08 0.27 0.05 0.00 0.00 0.00 23 1 -0.09 0.00 0.20 -0.16 0.00 0.35 0.00 0.00 0.00 24 1 -0.08 0.27 0.08 -0.17 0.57 0.17 0.00 0.00 0.00 25 1 -0.14 0.07 -0.14 -0.28 0.13 -0.27 0.00 0.00 0.00 26 1 0.01 -0.02 0.00 -0.04 0.10 0.03 0.00 0.02 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 -0.01 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.02 33 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 0.80 0.17 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.19 -0.11 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.13 0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.17 0.04 37 1 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.08 -0.04 -0.02 38 1 0.13 -0.44 -0.08 -0.08 0.27 0.05 0.00 0.00 0.00 39 1 0.14 0.00 -0.31 -0.08 0.00 0.18 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3178.6143 3182.4639 3188.0984 Red. masses -- 1.0859 1.0851 1.0899 Frc consts -- 6.4643 6.4752 6.5269 IR Inten -- 1.9980 3.9816 14.4721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 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 8 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 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.03 0.03 0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.03 0.12 0.05 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.40 -0.34 -0.40 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.44 -0.20 0.14 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.13 0.47 0.17 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.10 -0.09 -0.10 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 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.04 0.02 0.01 0.00 0.00 0.00 0.04 -0.02 -0.01 29 6 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 30 6 0.03 0.02 0.00 0.00 0.00 0.00 0.04 0.03 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 32 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.03 0.01 33 1 0.02 -0.33 -0.07 0.00 0.00 0.00 0.03 -0.35 -0.08 34 1 0.05 -0.02 -0.01 0.00 0.00 0.00 0.42 -0.19 -0.12 35 1 -0.31 -0.22 0.01 0.00 0.00 0.00 -0.47 -0.33 0.02 36 1 -0.05 0.63 0.14 0.00 0.00 0.00 0.01 -0.08 -0.02 37 1 0.50 -0.23 -0.14 0.00 0.00 0.00 -0.48 0.23 0.13 38 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3189.8133 3196.2429 3207.1061 Red. masses -- 1.0893 1.0938 1.0929 Frc consts -- 6.5302 6.5839 6.6232 IR Inten -- 16.2019 46.1797 41.2825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 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 8 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 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 12 6 0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.02 14 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.02 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 1 0.03 -0.12 -0.05 0.00 0.00 0.00 0.04 -0.14 -0.06 17 1 0.38 0.33 0.38 0.00 0.00 0.00 0.17 0.15 0.17 18 1 0.04 -0.02 0.01 0.00 0.00 0.00 0.65 -0.29 0.20 19 1 -0.19 0.64 0.24 0.00 0.00 0.00 0.03 -0.12 -0.05 20 1 -0.16 -0.13 -0.16 0.00 0.00 0.00 0.33 0.27 0.32 21 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.02 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 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 -0.04 0.02 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.05 0.01 0.00 -0.01 0.00 30 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 31 6 0.00 0.00 0.00 -0.05 0.02 0.01 -0.01 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.01 -0.22 -0.05 0.00 -0.03 -0.01 34 1 0.00 0.00 0.00 0.51 -0.23 -0.14 0.08 -0.04 -0.02 35 1 0.00 0.00 0.00 0.14 0.11 0.00 0.11 0.07 0.00 36 1 0.00 0.00 0.00 0.04 -0.52 -0.11 -0.01 0.10 0.02 37 1 0.00 0.00 0.00 0.48 -0.22 -0.13 -0.05 0.02 0.01 38 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 3207.3013 3214.9255 3227.1097 Red. masses -- 1.0977 1.0956 1.0919 Frc consts -- 6.6528 6.6719 6.7001 IR Inten -- 16.7154 13.2168 9.0277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 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 0.01 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.01 0.00 0.01 -0.04 -0.03 -0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 13 6 0.01 -0.01 0.00 0.03 -0.01 0.01 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.08 -0.03 16 1 -0.01 0.03 0.01 -0.03 0.11 0.04 -0.25 0.86 0.33 17 1 -0.03 -0.03 -0.04 -0.08 -0.07 -0.08 0.15 0.12 0.15 18 1 -0.13 0.06 -0.04 -0.35 0.16 -0.11 0.10 -0.05 0.03 19 1 -0.01 0.02 0.01 -0.12 0.40 0.15 0.01 -0.05 -0.02 20 1 -0.07 -0.06 -0.07 0.48 0.39 0.47 -0.01 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 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 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 -0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.39 -0.18 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.53 0.37 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.04 0.48 0.10 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.23 0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 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 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Molecular mass: 252.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1959.863492 11104.275158 12004.594876 X 0.999998 -0.000394 0.002178 Y 0.000361 0.999885 0.015133 Z -0.002184 -0.015132 0.999883 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04419 0.00780 0.00722 Rotational constants (GHZ): 0.92085 0.16253 0.15034 Zero-point vibrational energy 887421.8 (Joules/Mol) 212.09889 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.66 40.41 70.82 82.52 147.45 (Kelvin) 176.28 226.14 282.63 344.16 358.12 422.64 461.30 491.15 536.96 601.33 610.14 650.09 691.21 693.40 749.16 779.14 839.98 898.79 905.91 914.36 986.60 1011.40 1031.12 1100.78 1113.29 1135.16 1148.07 1193.63 1211.22 1224.94 1236.68 1282.78 1284.63 1309.62 1350.55 1370.95 1375.50 1388.84 1411.02 1424.48 1428.19 1457.97 1463.25 1468.01 1511.80 1521.62 1527.99 1557.52 1577.25 1590.93 1604.53 1650.03 1708.47 1710.58 1715.51 1737.00 1751.08 1759.76 1765.66 1806.87 1845.43 1881.31 1904.17 1932.91 1938.72 1966.90 1969.13 1971.76 1981.72 1999.35 2012.96 2025.01 2035.07 2054.66 2161.20 2161.91 2164.53 2178.05 2181.86 2199.96 2222.74 2225.48 2363.00 2363.37 2393.09 2394.96 4320.20 4362.82 4367.47 4389.75 4392.41 4396.90 4445.30 4447.49 4454.09 4460.20 4562.71 4573.31 4578.85 4586.96 4589.42 4598.67 4614.30 4614.59 4625.55 4643.09 Zero-point correction= 0.338001 (Hartree/Particle) Thermal correction to Energy= 0.353732 Thermal correction to Enthalpy= 0.354676 Thermal correction to Gibbs Free Energy= 0.292908 Sum of electronic and zero-point Energies= -772.855065 Sum of electronic and thermal Energies= -772.839334 Sum of electronic and thermal Enthalpies= -772.838390 Sum of electronic and thermal Free Energies= -772.900158 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 221.970 63.925 130.002 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.475 Rotational 0.889 2.981 33.924 Vibrational 220.193 57.964 53.603 Vibration 1 0.593 1.985 6.445 Vibration 2 0.593 1.984 5.960 Vibration 3 0.595 1.978 4.848 Vibration 4 0.596 1.975 4.546 Vibration 5 0.605 1.947 3.407 Vibration 6 0.610 1.930 3.060 Vibration 7 0.621 1.895 2.583 Vibration 8 0.636 1.845 2.166 Vibration 9 0.657 1.781 1.809 Vibration 10 0.662 1.765 1.738 Vibration 11 0.689 1.685 1.452 Vibration 12 0.706 1.634 1.307 Vibration 13 0.721 1.593 1.206 Vibration 14 0.745 1.527 1.067 Vibration 15 0.781 1.431 0.899 Vibration 16 0.786 1.418 0.878 Vibration 17 0.811 1.357 0.790 Vibration 18 0.837 1.293 0.709 Vibration 19 0.838 1.290 0.705 Vibration 20 0.876 1.204 0.608 Vibration 21 0.897 1.158 0.562 Vibration 22 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.187052-134 -134.728037 -310.222771 Total V=0 0.551243D+21 20.741343 47.758707 Vib (Bot) 0.205417-149 -149.687363 -344.667891 Vib (Bot) 1 0.941311D+01 0.973733 2.242103 Vib (Bot) 2 0.737282D+01 0.867634 1.997800 Vib (Bot) 3 0.419992D+01 0.623241 1.435065 Vib (Bot) 4 0.360156D+01 0.556491 1.281367 Vib (Bot) 5 0.200161D+01 0.301380 0.693953 Vib (Bot) 6 0.166691D+01 0.221913 0.510973 Vib (Bot) 7 0.128733D+01 0.109690 0.252570 Vib (Bot) 8 0.101641D+01 0.007068 0.016275 Vib (Bot) 9 0.820029D+00 -0.086171 -0.198416 Vib (Bot) 10 0.784535D+00 -0.105388 -0.242664 Vib (Bot) 11 0.649677D+00 -0.187302 -0.431280 Vib (Bot) 12 0.586097D+00 -0.232030 -0.534269 Vib (Bot) 13 0.543472D+00 -0.264823 -0.609776 Vib (Bot) 14 0.486757D+00 -0.312687 -0.719989 Vib (Bot) 15 0.420785D+00 -0.375940 -0.865634 Vib (Bot) 16 0.412771D+00 -0.384291 -0.884863 Vib (Bot) 17 0.378965D+00 -0.421400 -0.970310 Vib (Bot) 18 0.348008D+00 -0.458411 -1.055531 Vib (Bot) 19 0.346451D+00 -0.460358 -1.060014 Vib (Bot) 20 0.309804D+00 -0.508913 -1.171816 Vib (Bot) 21 0.292146D+00 -0.534399 -1.230500 Vib (Bot) 22 0.260011D+00 -0.585008 -1.347031 Vib (V=0) 0.605365D+06 5.782017 13.313587 Vib (V=0) 1 0.992638D+01 0.996791 2.295196 Vib (V=0) 2 0.788975D+01 0.897063 2.065565 Vib (V=0) 3 0.472957D+01 0.674822 1.553835 Vib (V=0) 4 0.413610D+01 0.616591 1.419754 Vib (V=0) 5 0.256312D+01 0.408768 0.941224 Vib (V=0) 6 0.224029D+01 0.350304 0.806604 Vib (V=0) 7 0.188102D+01 0.274393 0.631814 Vib (V=0) 8 0.163273D+01 0.212915 0.490256 Vib (V=0) 9 0.146044D+01 0.164484 0.378738 Vib (V=0) 10 0.143032D+01 0.155433 0.357898 Vib (V=0) 11 0.131981D+01 0.120510 0.277484 Vib (V=0) 12 0.127040D+01 0.103939 0.239329 Vib (V=0) 13 0.123849D+01 0.092891 0.213890 Vib (V=0) 14 0.119781D+01 0.078386 0.180491 Vib (V=0) 15 0.115350D+01 0.062017 0.142799 Vib (V=0) 16 0.114837D+01 0.060081 0.138341 Vib (V=0) 17 0.112739D+01 0.052073 0.119903 Vib (V=0) 18 0.110919D+01 0.045005 0.103628 Vib (V=0) 19 0.110830D+01 0.044657 0.102827 Vib (V=0) 20 0.108820D+01 0.036708 0.084524 Vib (V=0) 21 0.107909D+01 0.033059 0.076122 Vib (V=0) 22 0.106357D+01 0.026764 0.061627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.157379D+09 8.196947 18.874169 Rotational 0.578600D+07 6.762378 15.570951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007905 -0.000002623 0.000003768 2 6 0.000001489 -0.000007487 -0.000001739 3 6 0.000001273 -0.000010869 0.000010554 4 6 0.000010611 -0.000010035 -0.000019438 5 6 -0.000053852 0.000087320 0.000027618 6 6 0.000024999 -0.000003106 0.000002586 7 1 0.000001883 0.000006584 0.000010991 8 1 -0.000003363 -0.000000868 0.000003204 9 8 0.000046534 -0.000073931 -0.000035084 10 6 -0.000035054 0.000053788 0.000022164 11 6 0.000025418 -0.000014702 -0.000059166 12 6 -0.000009591 -0.000010342 0.000050307 13 6 -0.000018623 0.000048983 -0.000007525 14 6 0.000014005 -0.000017270 -0.000018077 15 6 0.000008218 -0.000029388 0.000030031 16 1 -0.000000764 0.000007799 -0.000001929 17 1 -0.000001409 0.000003921 0.000010787 18 1 -0.000002422 0.000006226 0.000005033 19 1 -0.000005579 0.000012599 -0.000004197 20 1 -0.000003381 0.000004750 -0.000003634 21 1 0.000002041 -0.000009238 0.000004844 22 1 0.000004098 -0.000001777 -0.000001568 23 1 -0.000004948 0.000001064 -0.000001791 24 1 -0.000002808 0.000000586 -0.000000091 25 1 0.000002716 -0.000004685 -0.000009323 26 1 0.000003265 -0.000005404 0.000001892 27 6 -0.000018037 -0.000006012 0.000016800 28 6 -0.000010098 -0.000009889 0.000004170 29 6 0.000008425 0.000010082 -0.000009355 30 6 -0.000003202 0.000008944 -0.000001228 31 6 0.000004898 -0.000018164 -0.000005659 32 6 0.000016343 -0.000009634 -0.000013259 33 1 0.000000673 -0.000008885 0.000002123 34 1 0.000006306 -0.000005452 -0.000004878 35 1 0.000004735 -0.000001119 -0.000006953 36 1 -0.000003285 0.000001932 -0.000004026 37 1 -0.000007015 0.000000534 0.000000189 38 1 -0.000002921 0.000006345 0.000000397 39 1 0.000006327 -0.000000577 0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087320 RMS 0.000019064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067716 RMS 0.000008527 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 --- 0.00162 0.00266 0.00431 0.00479 0.00536 Eigenvalues --- 0.01500 0.01561 0.01643 0.01692 0.01723 Eigenvalues --- 0.01748 0.01770 0.01796 0.02168 0.02181 Eigenvalues --- 0.02231 0.02368 0.02459 0.02519 0.02649 Eigenvalues --- 0.02716 0.02735 0.02801 0.02851 0.02937 Eigenvalues --- 0.03412 0.03629 0.03826 0.03977 0.04052 Eigenvalues --- 0.04114 0.04331 0.04662 0.04836 0.05055 Eigenvalues --- 0.05288 0.05939 0.06610 0.06702 0.07289 Eigenvalues --- 0.07456 0.07494 0.07839 0.08340 0.09035 Eigenvalues --- 0.10902 0.11053 0.11287 0.11354 0.11703 Eigenvalues --- 0.11721 0.11836 0.12209 0.12461 0.12502 Eigenvalues --- 0.12804 0.13084 0.14122 0.17797 0.18232 Eigenvalues --- 0.18985 0.19159 0.19224 0.19511 0.19533 Eigenvalues --- 0.20094 0.20275 0.21117 0.21394 0.23666 Eigenvalues --- 0.24117 0.25106 0.26624 0.27088 0.27797 Eigenvalues --- 0.28583 0.29328 0.30642 0.31356 0.32464 Eigenvalues --- 0.32823 0.32961 0.33159 0.33330 0.33822 Eigenvalues --- 0.33867 0.34005 0.34085 0.34361 0.34528 Eigenvalues --- 0.35583 0.35805 0.35899 0.35921 0.35938 Eigenvalues --- 0.36076 0.36208 0.36210 0.36496 0.36861 Eigenvalues --- 0.39468 0.41685 0.42009 0.42055 0.46571 Eigenvalues --- 0.47099 0.47346 0.47619 0.50522 0.51218 Eigenvalues --- 0.54200 Angle between quadratic step and forces= 63.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030641 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92108 0.00000 0.00000 -0.00001 -0.00001 2.92107 R2 2.90333 0.00000 0.00000 0.00002 0.00002 2.90335 R3 2.07289 -0.00001 0.00000 -0.00002 -0.00002 2.07287 R4 2.07242 -0.00001 0.00000 -0.00002 -0.00002 2.07240 R5 2.92062 0.00000 0.00000 0.00001 0.00001 2.92063 R6 2.08085 0.00000 0.00000 -0.00001 -0.00001 2.08084 R7 2.87167 0.00000 0.00000 0.00000 0.00000 2.87167 R8 2.90171 0.00001 0.00000 0.00003 0.00003 2.90173 R9 2.07212 0.00000 0.00000 -0.00001 -0.00001 2.07210 R10 2.07260 -0.00001 0.00000 -0.00003 -0.00003 2.07257 R11 2.89520 -0.00003 0.00000 -0.00012 -0.00012 2.89508 R12 2.07687 0.00000 0.00000 0.00000 0.00000 2.07687 R13 2.07120 -0.00001 0.00000 -0.00002 -0.00002 2.07118 R14 2.90378 -0.00002 0.00000 -0.00013 -0.00013 2.90365 R15 2.72086 0.00007 0.00000 0.00034 0.00034 2.72119 R16 2.07462 -0.00001 0.00000 -0.00005 -0.00005 2.07457 R17 2.07078 -0.00001 0.00000 -0.00002 -0.00002 2.07076 R18 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 R19 2.58383 -0.00003 0.00000 -0.00009 -0.00009 2.58374 R20 2.65275 0.00002 0.00000 0.00010 0.00010 2.65286 R21 2.64779 -0.00003 0.00000 -0.00010 -0.00010 2.64769 R22 2.62740 -0.00005 0.00000 -0.00014 -0.00014 2.62726 R23 2.05181 0.00000 0.00000 0.00000 0.00000 2.05181 R24 2.64358 0.00001 0.00000 0.00008 0.00008 2.64366 R25 2.05419 -0.00001 0.00000 -0.00002 -0.00002 2.05417 R26 2.63216 -0.00003 0.00000 -0.00011 -0.00011 2.63205 R27 2.05237 -0.00001 0.00000 -0.00002 -0.00002 2.05235 R28 2.64292 0.00000 0.00000 0.00005 0.00005 2.64297 R29 2.05439 -0.00001 0.00000 -0.00002 -0.00002 2.05436 R30 2.04781 0.00000 0.00000 0.00001 0.00001 2.04782 R31 2.65226 -0.00001 0.00000 -0.00001 -0.00001 2.65225 R32 2.64761 -0.00003 0.00000 -0.00007 -0.00007 2.64754 R33 2.63572 -0.00002 0.00000 -0.00005 -0.00005 2.63567 R34 2.05465 -0.00001 0.00000 -0.00002 -0.00002 2.05463 R35 2.63917 -0.00001 0.00000 0.00000 0.00000 2.63917 R36 2.05441 -0.00001 0.00000 -0.00001 -0.00001 2.05440 R37 2.63603 -0.00002 0.00000 -0.00005 -0.00005 2.63597 R38 2.05378 -0.00001 0.00000 -0.00002 -0.00002 2.05376 R39 2.63845 -0.00001 0.00000 0.00000 0.00000 2.63845 R40 2.05440 -0.00001 0.00000 -0.00002 -0.00002 2.05438 R41 2.05637 0.00000 0.00000 -0.00001 -0.00001 2.05636 A1 1.95427 0.00000 0.00000 -0.00001 -0.00001 1.95426 A2 1.90977 0.00000 0.00000 0.00003 0.00003 1.90980 A3 1.91582 0.00000 0.00000 0.00002 0.00002 1.91584 A4 1.90453 0.00000 0.00000 -0.00002 -0.00002 1.90451 A5 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A6 1.86088 0.00000 0.00000 -0.00001 -0.00001 1.86087 A7 1.91880 0.00000 0.00000 0.00000 0.00000 1.91880 A8 1.87069 0.00000 0.00000 -0.00001 -0.00001 1.87068 A9 1.96197 0.00000 0.00000 0.00004 0.00004 1.96201 A10 1.87167 0.00000 0.00000 -0.00003 -0.00003 1.87165 A11 1.96374 0.00000 0.00000 0.00000 0.00000 1.96374 A12 1.87167 0.00000 0.00000 -0.00002 -0.00002 1.87165 A13 1.94980 0.00000 0.00000 -0.00002 -0.00002 1.94978 A14 1.91168 0.00000 0.00000 -0.00001 -0.00001 1.91167 A15 1.91587 0.00000 0.00000 0.00002 0.00002 1.91589 A16 1.90369 0.00000 0.00000 0.00002 0.00002 1.90370 A17 1.91765 0.00000 0.00000 -0.00001 -0.00001 1.91763 A18 1.86308 0.00000 0.00000 0.00001 0.00001 1.86309 A19 1.96298 0.00000 0.00000 0.00000 0.00000 1.96298 A20 1.91605 0.00000 0.00000 0.00002 0.00002 1.91607 A21 1.92913 0.00000 0.00000 0.00004 0.00004 1.92916 A22 1.88099 0.00000 0.00000 -0.00003 -0.00003 1.88096 A23 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A24 1.86861 0.00000 0.00000 -0.00003 -0.00003 1.86858 A25 1.93965 0.00001 0.00000 0.00008 0.00008 1.93973 A26 1.85108 -0.00001 0.00000 -0.00014 -0.00014 1.85094 A27 1.90323 0.00000 0.00000 0.00007 0.00007 1.90331 A28 1.93914 0.00000 0.00000 -0.00006 -0.00006 1.93908 A29 1.92866 0.00000 0.00000 0.00013 0.00013 1.92879 A30 1.89998 0.00000 0.00000 -0.00009 -0.00009 1.89989 A31 1.95731 0.00000 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D33 0.00975 0.00000 0.00000 -0.00040 -0.00040 0.00935 D34 -0.96220 0.00000 0.00000 0.00003 0.00003 -0.96218 D35 1.13196 0.00000 0.00000 0.00000 0.00000 1.13196 D36 -3.09377 0.00000 0.00000 0.00001 0.00001 -3.09377 D37 1.15365 0.00000 0.00000 0.00001 0.00001 1.15365 D38 -3.03538 0.00000 0.00000 -0.00002 -0.00002 -3.03539 D39 -0.97792 0.00000 0.00000 -0.00001 -0.00001 -0.97794 D40 -3.09291 0.00000 0.00000 0.00002 0.00002 -3.09289 D41 -0.99875 0.00000 0.00000 0.00000 0.00000 -0.99875 D42 1.05870 0.00000 0.00000 0.00000 0.00000 1.05870 D43 0.93145 0.00000 0.00000 -0.00003 -0.00003 0.93142 D44 -1.17800 0.00000 0.00000 0.00008 0.00008 -1.17792 D45 3.06172 0.00000 0.00000 0.00023 0.00023 3.06194 D46 -1.18290 0.00000 0.00000 -0.00004 -0.00004 -1.18293 D47 2.99084 0.00000 0.00000 0.00008 0.00008 2.99091 D48 0.94737 0.00000 0.00000 0.00022 0.00022 0.94759 D49 3.07770 0.00000 0.00000 0.00001 0.00001 3.07771 D50 0.96825 0.00000 0.00000 0.00012 0.00012 0.96837 D51 -1.07522 0.00001 0.00000 0.00027 0.00027 -1.07495 D52 -0.92738 0.00000 0.00000 0.00005 0.00005 -0.92733 D53 -3.07296 0.00000 0.00000 0.00001 0.00001 -3.07296 D54 1.18541 0.00000 0.00000 0.00003 0.00003 1.18545 D55 1.12941 -0.00001 0.00000 -0.00010 -0.00010 1.12931 D56 -1.01618 -0.00001 0.00000 -0.00015 -0.00015 -1.01632 D57 -3.04098 -0.00001 0.00000 -0.00012 -0.00012 -3.04111 D58 -3.04280 0.00000 0.00000 -0.00018 -0.00018 -3.04298 D59 1.09480 0.00000 0.00000 -0.00022 -0.00022 1.09458 D60 -0.93001 0.00000 0.00000 -0.00020 -0.00020 -0.93021 D61 -2.78886 0.00001 0.00000 0.00015 0.00015 -2.78871 D62 1.38455 0.00000 0.00000 0.00018 0.00018 1.38472 D63 -0.74321 0.00000 0.00000 0.00012 0.00012 -0.74310 D64 -3.11748 0.00000 0.00000 -0.00006 -0.00006 -3.11754 D65 0.03883 0.00000 0.00000 0.00002 0.00002 0.03885 D66 -3.12435 0.00000 0.00000 0.00006 0.00006 -3.12430 D67 0.01168 0.00000 0.00000 0.00007 0.00007 0.01175 D68 0.00344 0.00000 0.00000 -0.00001 -0.00001 0.00343 D69 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D70 3.12206 0.00000 0.00000 -0.00006 -0.00006 3.12200 D71 -0.02180 0.00000 0.00000 -0.00010 -0.00010 -0.02190 D72 -0.00423 0.00000 0.00000 0.00002 0.00002 -0.00421 D73 3.13510 0.00000 0.00000 -0.00002 -0.00002 3.13507 D74 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D75 3.13943 0.00000 0.00000 0.00001 0.00001 3.13944 D76 -3.13691 0.00000 0.00000 -0.00002 -0.00002 -3.13693 D77 0.00356 0.00000 0.00000 0.00000 0.00000 0.00357 D78 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D79 -3.14029 0.00000 0.00000 -0.00002 -0.00002 -3.14031 D80 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D81 0.00243 0.00000 0.00000 -0.00004 -0.00004 0.00239 D82 -0.00028 0.00000 0.00000 -0.00001 -0.00001 -0.00029 D83 -3.13910 0.00000 0.00000 -0.00002 -0.00002 -3.13912 D84 3.13947 0.00000 0.00000 0.00002 0.00002 3.13949 D85 0.00064 0.00000 0.00000 0.00001 0.00001 0.00065 D86 0.00268 0.00000 0.00000 0.00000 0.00000 0.00267 D87 -3.13669 0.00000 0.00000 0.00003 0.00003 -3.13665 D88 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D89 0.00217 0.00000 0.00000 0.00005 0.00005 0.00221 D90 -3.14002 0.00000 0.00000 -0.00006 -0.00006 -3.14008 D91 0.00194 0.00000 0.00000 -0.00006 -0.00006 0.00187 D92 0.00028 0.00000 0.00000 -0.00002 -0.00002 0.00026 D93 -3.14095 0.00000 0.00000 -0.00003 -0.00003 -3.14098 D94 3.14016 0.00000 0.00000 0.00005 0.00005 3.14022 D95 -0.00121 0.00000 0.00000 0.00006 0.00006 -0.00115 D96 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D97 -3.14152 0.00000 0.00000 0.00002 0.00002 -3.14150 D98 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D99 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D100 3.14118 0.00000 0.00000 0.00002 0.00002 3.14119 D101 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00023 D102 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D103 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D104 3.14111 0.00000 0.00000 0.00002 0.00002 3.14112 D105 -0.00021 0.00000 0.00000 0.00003 0.00003 -0.00019 D106 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00042 D107 -3.14127 0.00000 0.00000 -0.00001 -0.00001 -3.14128 D108 -3.14143 0.00000 0.00000 -0.00002 -0.00002 -3.14145 D109 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00003 D110 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00021 D111 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D112 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D113 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-3.869555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5458 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5364 -DE/DX = 0.0 ! ! R3 R(1,38) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,39) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5455 -DE/DX = 0.0 ! ! R6 R(2,26) 1.1011 -DE/DX = 0.0 ! ! R7 R(2,27) 1.5196 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5355 -DE/DX = 0.0 ! ! R9 R(3,24) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,25) 1.0968 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5321 -DE/DX = 0.0 ! ! R12 R(4,22) 1.099 -DE/DX = 0.0 ! ! R13 R(4,23) 1.096 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5366 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4398 -DE/DX = 0.0001 ! ! R16 R(5,21) 1.0978 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3673 -DE/DX = 0.0 ! ! R20 R(10,11) 1.4038 -DE/DX = 0.0 ! ! R21 R(10,15) 1.4012 -DE/DX = 0.0 ! ! R22 R(11,12) 1.3904 -DE/DX = 0.0 ! ! R23 R(11,20) 1.0858 -DE/DX = 0.0 ! ! R24 R(12,13) 1.3989 -DE/DX = 0.0 ! ! R25 R(12,19) 1.087 -DE/DX = 0.0 ! ! R26 R(13,14) 1.3929 -DE/DX = 0.0 ! ! R27 R(13,18) 1.0861 -DE/DX = 0.0 ! ! R28 R(14,15) 1.3986 -DE/DX = 0.0 ! ! R29 R(14,17) 1.0871 -DE/DX = 0.0 ! ! R30 R(15,16) 1.0837 -DE/DX = 0.0 ! ! R31 R(27,28) 1.4035 -DE/DX = 0.0 ! ! R32 R(27,32) 1.4011 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3948 -DE/DX = 0.0 ! ! R34 R(28,37) 1.0873 -DE/DX = 0.0 ! ! R35 R(29,30) 1.3966 -DE/DX = 0.0 ! ! R36 R(29,36) 1.0871 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3949 -DE/DX = 0.0 ! ! R38 R(30,35) 1.0868 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3962 -DE/DX = 0.0 ! ! R40 R(31,34) 1.0871 -DE/DX = 0.0 ! ! R41 R(32,33) 1.0882 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9716 -DE/DX = 0.0 ! ! A2 A(2,1,38) 109.4218 -DE/DX = 0.0 ! ! A3 A(2,1,39) 109.7681 -DE/DX = 0.0 ! ! A4 A(6,1,38) 109.1215 -DE/DX = 0.0 ! ! A5 A(6,1,39) 109.7885 -DE/DX = 0.0 ! ! A6 A(38,1,39) 106.6208 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9389 -DE/DX = 0.0 ! ! A8 A(1,2,26) 107.1827 -DE/DX = 0.0 ! ! A9 A(1,2,27) 112.4126 -DE/DX = 0.0 ! ! A10 A(3,2,26) 107.239 -DE/DX = 0.0 ! ! A11 A(3,2,27) 112.514 -DE/DX = 0.0 ! ! A12 A(26,2,27) 107.2386 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.7152 -DE/DX = 0.0 ! ! A14 A(2,3,24) 109.5314 -DE/DX = 0.0 ! ! A15 A(2,3,25) 109.7712 -DE/DX = 0.0 ! ! A16 A(4,3,24) 109.0732 -DE/DX = 0.0 ! ! A17 A(4,3,25) 109.873 -DE/DX = 0.0 ! ! A18 A(24,3,25) 106.7468 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.4707 -DE/DX = 0.0 ! ! A20 A(3,4,22) 109.7818 -DE/DX = 0.0 ! ! A21 A(3,4,23) 110.5309 -DE/DX = 0.0 ! ! A22 A(5,4,22) 107.7727 -DE/DX = 0.0 ! ! A23 A(5,4,23) 109.0383 -DE/DX = 0.0 ! ! A24 A(22,4,23) 107.0634 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.1336 -DE/DX = 0.0 ! ! A26 A(4,5,9) 106.059 -DE/DX = 0.0 ! ! A27 A(4,5,21) 109.0472 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.1046 -DE/DX = 0.0 ! ! A29 A(6,5,21) 110.504 -DE/DX = 0.0 ! ! A30 A(9,5,21) 108.861 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.1458 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.0735 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.8613 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.1119 -DE/DX = 0.0 ! ! A35 A(5,6,8) 107.793 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.6818 -DE/DX = 0.0 ! ! A37 A(5,9,10) 120.7594 -DE/DX = 0.0 ! ! A38 A(9,10,11) 115.1681 -DE/DX = 0.0 ! ! A39 A(9,10,15) 125.3437 -DE/DX = 0.0 ! ! A40 A(11,10,15) 119.4829 -DE/DX = 0.0 ! ! A41 A(10,11,12) 120.2734 -DE/DX = 0.0 ! ! A42 A(10,11,20) 118.3194 -DE/DX = 0.0 ! ! A43 A(12,11,20) 121.4064 -DE/DX = 0.0 ! ! A44 A(11,12,13) 120.5506 -DE/DX = 0.0 ! ! A45 A(11,12,19) 119.3227 -DE/DX = 0.0 ! ! A46 A(13,12,19) 120.1267 -DE/DX = 0.0 ! ! A47 A(12,13,14) 119.046 -DE/DX = 0.0 ! ! A48 A(12,13,18) 120.4823 -DE/DX = 0.0 ! ! A49 A(14,13,18) 120.4716 -DE/DX = 0.0 ! ! A50 A(13,14,15) 121.0886 -DE/DX = 0.0 ! ! A51 A(13,14,17) 120.0369 -DE/DX = 0.0 ! ! A52 A(15,14,17) 118.8742 -DE/DX = 0.0 ! ! A53 A(10,15,14) 119.558 -DE/DX = 0.0 ! ! A54 A(10,15,16) 121.1398 -DE/DX = 0.0 ! ! A55 A(14,15,16) 119.302 -DE/DX = 0.0 ! ! A56 A(2,27,28) 121.4554 -DE/DX = 0.0 ! ! A57 A(2,27,32) 120.5396 -DE/DX = 0.0 ! ! A58 A(28,27,32) 118.005 -DE/DX = 0.0 ! ! A59 A(27,28,29) 121.0121 -DE/DX = 0.0 ! ! A60 A(27,28,37) 119.7493 -DE/DX = 0.0 ! ! A61 A(29,28,37) 119.2386 -DE/DX = 0.0 ! ! A62 A(28,29,30) 120.2681 -DE/DX = 0.0 ! ! A63 A(28,29,36) 119.6867 -DE/DX = 0.0 ! ! A64 A(30,29,36) 120.0453 -DE/DX = 0.0 ! ! A65 A(29,30,31) 119.4026 -DE/DX = 0.0 ! ! A66 A(29,30,35) 120.2757 -DE/DX = 0.0 ! ! A67 A(31,30,35) 120.3217 -DE/DX = 0.0 ! ! A68 A(30,31,32) 120.0763 -DE/DX = 0.0 ! ! A69 A(30,31,34) 120.1616 -DE/DX = 0.0 ! ! A70 A(32,31,34) 119.7621 -DE/DX = 0.0 ! ! A71 A(27,32,31) 121.2359 -DE/DX = 0.0 ! ! A72 A(27,32,33) 119.2141 -DE/DX = 0.0 ! ! A73 A(31,32,33) 119.5499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.1563 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 61.0853 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) 178.671 -DE/DX = 0.0 ! ! D4 D(38,1,2,3) 65.9609 -DE/DX = 0.0 ! ! D5 D(38,1,2,26) -177.7974 -DE/DX = 0.0 ! ! D6 D(38,1,2,27) -60.2118 -DE/DX = 0.0 ! ! D7 D(39,1,2,3) -177.3593 -DE/DX = 0.0 ! ! D8 D(39,1,2,26) -61.1177 -DE/DX = 0.0 ! ! D9 D(39,1,2,27) 56.4679 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.9297 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.8844 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.9249 -DE/DX = 0.0 ! ! D13 D(38,1,6,5) -66.3608 -DE/DX = 0.0 ! ! D14 D(38,1,6,7) 56.5938 -DE/DX = 0.0 ! ! D15 D(38,1,6,8) 173.7846 -DE/DX = 0.0 ! ! D16 D(39,1,6,5) 177.1211 -DE/DX = 0.0 ! ! D17 D(39,1,6,7) -59.9242 -DE/DX = 0.0 ! ! D18 D(39,1,6,8) 57.2665 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.0643 -DE/DX = 0.0 ! ! D20 D(1,2,3,24) -65.8989 -DE/DX = 0.0 ! ! D21 D(1,2,3,25) 177.2035 -DE/DX = 0.0 ! ! D22 D(26,2,3,4) -61.142 -DE/DX = 0.0 ! ! D23 D(26,2,3,24) 177.8948 -DE/DX = 0.0 ! ! D24 D(26,2,3,25) 60.9972 -DE/DX = 0.0 ! ! D25 D(27,2,3,4) -178.8204 -DE/DX = 0.0 ! ! D26 D(27,2,3,24) 60.2164 -DE/DX = 0.0 ! ! D27 D(27,2,3,25) -56.6812 -DE/DX = 0.0 ! ! D28 D(1,2,27,28) 62.9303 -DE/DX = 0.0 ! ! D29 D(1,2,27,32) -116.9937 -DE/DX = 0.0 ! ! D30 D(3,2,27,28) -61.8386 -DE/DX = 0.0 ! ! D31 D(3,2,27,32) 118.2374 -DE/DX = 0.0 ! ! D32 D(26,2,27,28) -179.5172 -DE/DX = 0.0 ! ! D33 D(26,2,27,32) 0.5588 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -55.1301 -DE/DX = 0.0 ! ! D35 D(2,3,4,22) 64.8565 -DE/DX = 0.0 ! ! D36 D(2,3,4,23) -177.2601 -DE/DX = 0.0 ! ! D37 D(24,3,4,5) 66.0991 -DE/DX = 0.0 ! ! D38 D(24,3,4,22) -173.9143 -DE/DX = 0.0 ! ! D39 D(24,3,4,23) -56.0309 -DE/DX = 0.0 ! ! D40 D(25,3,4,5) -177.2109 -DE/DX = 0.0 ! ! D41 D(25,3,4,22) -57.2242 -DE/DX = 0.0 ! ! D42 D(25,3,4,23) 60.6592 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 53.3683 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -67.4943 -DE/DX = 0.0 ! ! D45 D(3,4,5,21) 175.4235 -DE/DX = 0.0 ! ! D46 D(22,4,5,6) -67.775 -DE/DX = 0.0 ! ! D47 D(22,4,5,9) 171.3624 -DE/DX = 0.0 ! ! D48 D(22,4,5,21) 54.2802 -DE/DX = 0.0 ! ! D49 D(23,4,5,6) 176.3394 -DE/DX = 0.0 ! ! D50 D(23,4,5,9) 55.4768 -DE/DX = 0.0 ! ! D51 D(23,4,5,21) -61.6054 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -53.1349 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -176.0679 -DE/DX = 0.0 ! ! D54 D(4,5,6,8) 67.9192 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) 64.7105 -DE/DX = 0.0 ! ! D56 D(9,5,6,7) -58.2226 -DE/DX = 0.0 ! ! D57 D(9,5,6,8) -174.2355 -DE/DX = 0.0 ! ! D58 D(21,5,6,1) -174.3396 -DE/DX = 0.0 ! ! D59 D(21,5,6,7) 62.7274 -DE/DX = 0.0 ! ! D60 D(21,5,6,8) -53.2855 -DE/DX = 0.0 ! ! D61 D(4,5,9,10) -159.79 -DE/DX = 0.0 ! ! D62 D(6,5,9,10) 79.3286 -DE/DX = 0.0 ! ! D63 D(21,5,9,10) -42.5831 -DE/DX = 0.0 ! ! D64 D(5,9,10,11) -178.6187 -DE/DX = 0.0 ! ! D65 D(5,9,10,15) 2.2248 -DE/DX = 0.0 ! ! D66 D(9,10,11,12) -179.0123 -DE/DX = 0.0 ! ! D67 D(9,10,11,20) 0.6694 -DE/DX = 0.0 ! ! D68 D(15,10,11,12) 0.1974 -DE/DX = 0.0 ! ! D69 D(15,10,11,20) 179.8791 -DE/DX = 0.0 ! ! D70 D(9,10,15,14) 178.8809 -DE/DX = 0.0 ! ! D71 D(9,10,15,16) -1.2491 -DE/DX = 0.0 ! ! D72 D(11,10,15,14) -0.2422 -DE/DX = 0.0 ! ! D73 D(11,10,15,16) 179.6278 -DE/DX = 0.0 ! ! D74 D(10,11,12,13) -0.0602 -DE/DX = 0.0 ! ! D75 D(10,11,12,19) 179.8759 -DE/DX = 0.0 ! ! D76 D(20,11,12,13) -179.7319 -DE/DX = 0.0 ! ! D77 D(20,11,12,19) 0.2042 -DE/DX = 0.0 ! ! D78 D(11,12,13,14) -0.0313 -DE/DX = 0.0 ! ! D79 D(11,12,13,18) -179.9252 -DE/DX = 0.0 ! ! D80 D(19,12,13,14) -179.9669 -DE/DX = 0.0 ! ! D81 D(19,12,13,18) 0.1392 -DE/DX = 0.0 ! ! D82 D(12,13,14,15) -0.0158 -DE/DX = 0.0 ! ! D83 D(12,13,14,17) -179.8571 -DE/DX = 0.0 ! ! D84 D(18,13,14,15) 179.8781 -DE/DX = 0.0 ! ! D85 D(18,13,14,17) 0.0368 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) 0.1534 -DE/DX = 0.0 ! ! D87 D(13,14,15,16) -179.7189 -DE/DX = 0.0 ! ! D88 D(17,14,15,10) 179.9965 -DE/DX = 0.0 ! ! D89 D(17,14,15,16) 0.1242 -DE/DX = 0.0 ! ! D90 D(2,27,28,29) -179.9099 -DE/DX = 0.0 ! ! D91 D(2,27,28,37) 0.111 -DE/DX = 0.0 ! ! D92 D(32,27,28,29) 0.016 -DE/DX = 0.0 ! ! D93 D(32,27,28,37) -179.9632 -DE/DX = 0.0 ! ! D94 D(2,27,32,31) 179.9179 -DE/DX = 0.0 ! ! D95 D(2,27,32,33) -0.0693 -DE/DX = 0.0 ! ! D96 D(28,27,32,31) -0.0086 -DE/DX = 0.0 ! ! D97 D(28,27,32,33) -179.9959 -DE/DX = 0.0 ! ! D98 D(27,28,29,30) -0.0031 -DE/DX = 0.0 ! ! D99 D(27,28,29,36) -179.9928 -DE/DX = 0.0 ! ! D100 D(37,28,29,30) 179.9762 -DE/DX = 0.0 ! ! D101 D(37,28,29,36) -0.0136 -DE/DX = 0.0 ! ! D102 D(28,29,30,31) -0.0175 -DE/DX = 0.0 ! ! D103 D(28,29,30,35) 179.9979 -DE/DX = 0.0 ! ! D104 D(36,29,30,31) 179.9722 -DE/DX = 0.0 ! ! D105 D(36,29,30,35) -0.0123 -DE/DX = 0.0 ! ! D106 D(29,30,31,32) 0.0248 -DE/DX = 0.0 ! ! D107 D(29,30,31,34) -179.9815 -DE/DX = 0.0 ! ! D108 D(35,30,31,32) -179.9907 -DE/DX = 0.0 ! ! D109 D(35,30,31,34) 0.003 -DE/DX = 0.0 ! ! D110 D(30,31,32,27) -0.0117 -DE/DX = 0.0 ! ! D111 D(30,31,32,33) 179.9755 -DE/DX = 0.0 ! ! D112 D(34,31,32,27) 179.9946 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 14 09:56:26 2019.