Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385889/Gau-14200.inp" -scrdir="/scratch/webmo-13362/385889/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14201. 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 24-Jun-2019 ****************************************** -------------------------------------------- #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; ------------------------------- C8H18O2 (R,R)-3,6-octanediol C2 ------------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 7 B12 6 A11 5 D10 0 O 6 B13 5 A12 4 D11 0 H 14 B14 6 A13 5 D12 0 H 6 B15 5 A14 4 D13 0 H 5 B16 4 A15 3 D14 0 H 5 B17 4 A16 3 D15 0 H 4 B18 3 A17 2 D16 0 H 4 B19 3 A18 2 D17 0 H 3 B20 2 A19 1 D18 0 O 3 B21 2 A20 1 D19 0 H 22 B22 3 A21 2 D20 0 H 2 B23 1 A22 3 D21 0 H 2 B24 1 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.53097 B2 1.53623 B3 1.53478 B4 1.54846 B5 1.53478 B6 1.53623 B7 1.53097 B8 1.09288 B9 1.01473 B10 1.17707 B11 1.20578 B12 0.98239 B13 1.39665 B14 0.96876 B15 1.17203 B16 1.09216 B17 1.06171 B18 1.06171 B19 1.09216 B20 1.17203 B21 1.39665 B22 0.96876 B23 0.98239 B24 1.20578 B25 1.09288 B26 1.01473 B27 1.17707 A1 113.36239 A2 112.28353 A3 112.24518 A4 112.24518 A5 112.28353 A6 113.36239 A7 111.3806 A8 112.90533 A9 112.04448 A10 103.75623 A11 112.10405 A12 109.3642 A13 109.33975 A14 107.38688 A15 109.09267 A16 110.11595 A17 106.56951 A18 109.01088 A19 110.02878 A20 109.84178 A21 109.33975 A22 113.32851 A23 106.39136 A24 111.3806 A25 112.90533 A26 112.04448 D1 -177.56907 D2 177.90045 D3 171.70496 D4 177.90045 D5 -177.56907 D6 -178.44135 D7 -64.59199 D8 57.73253 D9 -62.59385 D10 52.56271 D11 -59.9022 D12 169.83031 D13 56.82446 D14 -67.36415 D15 53.15448 D16 -61.47767 D17 56.92247 D18 -58.02358 D19 60.50514 D20 -66.51992 D21 129.24763 D22 -113.39473 D23 -178.44135 D24 -64.59199 D25 57.73253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 estimate D2E/DX2 ! ! R2 R(1,26) 1.0929 estimate D2E/DX2 ! ! R3 R(1,27) 1.0147 estimate D2E/DX2 ! ! R4 R(1,28) 1.1771 estimate D2E/DX2 ! ! R5 R(2,3) 1.5362 estimate D2E/DX2 ! ! R6 R(2,24) 0.9824 estimate D2E/DX2 ! ! R7 R(2,25) 1.2058 estimate D2E/DX2 ! ! R8 R(3,4) 1.5348 estimate D2E/DX2 ! ! R9 R(3,21) 1.172 estimate D2E/DX2 ! ! R10 R(3,22) 1.3966 estimate D2E/DX2 ! ! R11 R(4,5) 1.5485 estimate D2E/DX2 ! ! R12 R(4,19) 1.0617 estimate D2E/DX2 ! ! R13 R(4,20) 1.0922 estimate D2E/DX2 ! ! R14 R(5,6) 1.5348 estimate D2E/DX2 ! ! R15 R(5,17) 1.0922 estimate D2E/DX2 ! ! R16 R(5,18) 1.0617 estimate D2E/DX2 ! ! R17 R(6,7) 1.5362 estimate D2E/DX2 ! ! R18 R(6,14) 1.3966 estimate D2E/DX2 ! ! R19 R(6,16) 1.172 estimate D2E/DX2 ! ! R20 R(7,8) 1.531 estimate D2E/DX2 ! ! R21 R(7,12) 1.2058 estimate D2E/DX2 ! ! R22 R(7,13) 0.9824 estimate D2E/DX2 ! ! R23 R(8,9) 1.0929 estimate D2E/DX2 ! ! R24 R(8,10) 1.0147 estimate D2E/DX2 ! ! R25 R(8,11) 1.1771 estimate D2E/DX2 ! ! R26 R(14,15) 0.9688 estimate D2E/DX2 ! ! R27 R(22,23) 0.9688 estimate D2E/DX2 ! ! A1 A(2,1,26) 111.3806 estimate D2E/DX2 ! ! A2 A(2,1,27) 112.9053 estimate D2E/DX2 ! ! A3 A(2,1,28) 112.0445 estimate D2E/DX2 ! ! A4 A(26,1,27) 101.8253 estimate D2E/DX2 ! ! A5 A(26,1,28) 110.0987 estimate D2E/DX2 ! ! A6 A(27,1,28) 108.0871 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3624 estimate D2E/DX2 ! ! A8 A(1,2,24) 113.3285 estimate D2E/DX2 ! ! A9 A(1,2,25) 106.3914 estimate D2E/DX2 ! ! A10 A(3,2,24) 112.104 estimate D2E/DX2 ! ! A11 A(3,2,25) 103.7562 estimate D2E/DX2 ! ! A12 A(24,2,25) 107.0421 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.2835 estimate D2E/DX2 ! ! A14 A(2,3,21) 110.0288 estimate D2E/DX2 ! ! A15 A(2,3,22) 109.8418 estimate D2E/DX2 ! ! A16 A(4,3,21) 107.3869 estimate D2E/DX2 ! ! A17 A(4,3,22) 109.3642 estimate D2E/DX2 ! ! A18 A(21,3,22) 107.8078 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.2452 estimate D2E/DX2 ! ! A20 A(3,4,19) 106.5695 estimate D2E/DX2 ! ! A21 A(3,4,20) 109.0109 estimate D2E/DX2 ! ! A22 A(5,4,19) 110.1159 estimate D2E/DX2 ! ! A23 A(5,4,20) 109.0927 estimate D2E/DX2 ! ! A24 A(19,4,20) 109.762 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.2452 estimate D2E/DX2 ! ! A26 A(4,5,17) 109.0927 estimate D2E/DX2 ! ! A27 A(4,5,18) 110.1159 estimate D2E/DX2 ! ! A28 A(6,5,17) 109.0109 estimate D2E/DX2 ! ! A29 A(6,5,18) 106.5695 estimate D2E/DX2 ! ! A30 A(17,5,18) 109.762 estimate D2E/DX2 ! ! A31 A(5,6,7) 112.2835 estimate D2E/DX2 ! ! A32 A(5,6,14) 109.3642 estimate D2E/DX2 ! ! A33 A(5,6,16) 107.3869 estimate D2E/DX2 ! ! A34 A(7,6,14) 109.8418 estimate D2E/DX2 ! ! A35 A(7,6,16) 110.0288 estimate D2E/DX2 ! ! A36 A(14,6,16) 107.8078 estimate D2E/DX2 ! ! A37 A(6,7,8) 113.3624 estimate D2E/DX2 ! ! A38 A(6,7,12) 103.7562 estimate D2E/DX2 ! ! A39 A(6,7,13) 112.104 estimate D2E/DX2 ! ! A40 A(8,7,12) 106.3914 estimate D2E/DX2 ! ! A41 A(8,7,13) 113.3285 estimate D2E/DX2 ! ! A42 A(12,7,13) 107.0421 estimate D2E/DX2 ! ! A43 A(7,8,9) 111.3806 estimate D2E/DX2 ! ! A44 A(7,8,10) 112.9053 estimate D2E/DX2 ! ! A45 A(7,8,11) 112.0445 estimate D2E/DX2 ! ! A46 A(9,8,10) 101.8253 estimate D2E/DX2 ! ! A47 A(9,8,11) 110.0987 estimate D2E/DX2 ! ! A48 A(10,8,11) 108.0871 estimate D2E/DX2 ! ! A49 A(6,14,15) 109.3397 estimate D2E/DX2 ! ! A50 A(3,22,23) 109.3397 estimate D2E/DX2 ! ! D1 D(26,1,2,3) -178.4413 estimate D2E/DX2 ! ! D2 D(26,1,2,24) -49.1937 estimate D2E/DX2 ! ! D3 D(26,1,2,25) 68.1639 estimate D2E/DX2 ! ! D4 D(27,1,2,3) -64.592 estimate D2E/DX2 ! ! D5 D(27,1,2,24) 64.6556 estimate D2E/DX2 ! ! D6 D(27,1,2,25) -177.9867 estimate D2E/DX2 ! ! D7 D(28,1,2,3) 57.7325 estimate D2E/DX2 ! ! D8 D(28,1,2,24) -173.0198 estimate D2E/DX2 ! ! D9 D(28,1,2,25) -55.6622 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -177.5691 estimate D2E/DX2 ! ! D11 D(1,2,3,21) -58.0236 estimate D2E/DX2 ! ! D12 D(1,2,3,22) 60.5051 estimate D2E/DX2 ! ! D13 D(24,2,3,4) 52.5627 estimate D2E/DX2 ! ! D14 D(24,2,3,21) 172.1082 estimate D2E/DX2 ! ! D15 D(24,2,3,22) -69.3631 estimate D2E/DX2 ! ! D16 D(25,2,3,4) -62.5939 estimate D2E/DX2 ! ! D17 D(25,2,3,21) 56.9516 estimate D2E/DX2 ! ! D18 D(25,2,3,22) 175.4804 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 177.9004 estimate D2E/DX2 ! ! D20 D(2,3,4,19) -61.4777 estimate D2E/DX2 ! ! D21 D(2,3,4,20) 56.9225 estimate D2E/DX2 ! ! D22 D(21,3,4,5) 56.8245 estimate D2E/DX2 ! ! D23 D(21,3,4,19) 177.4463 estimate D2E/DX2 ! ! D24 D(21,3,4,20) -64.1535 estimate D2E/DX2 ! ! D25 D(22,3,4,5) -59.9022 estimate D2E/DX2 ! ! D26 D(22,3,4,19) 60.7197 estimate D2E/DX2 ! ! D27 D(22,3,4,20) 179.1198 estimate D2E/DX2 ! ! D28 D(2,3,22,23) -66.5199 estimate D2E/DX2 ! ! D29 D(4,3,22,23) 169.8303 estimate D2E/DX2 ! ! D30 D(21,3,22,23) 53.3704 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 171.705 estimate D2E/DX2 ! ! D32 D(3,4,5,17) -67.3642 estimate D2E/DX2 ! ! D33 D(3,4,5,18) 53.1545 estimate D2E/DX2 ! ! D34 D(19,4,5,6) 53.1545 estimate D2E/DX2 ! ! D35 D(19,4,5,17) 174.0854 estimate D2E/DX2 ! ! D36 D(19,4,5,18) -65.396 estimate D2E/DX2 ! ! D37 D(20,4,5,6) -67.3642 estimate D2E/DX2 ! ! D38 D(20,4,5,17) 53.5667 estimate D2E/DX2 ! ! D39 D(20,4,5,18) 174.0854 estimate D2E/DX2 ! ! D40 D(4,5,6,7) 177.9005 estimate D2E/DX2 ! ! D41 D(4,5,6,14) -59.9022 estimate D2E/DX2 ! ! D42 D(4,5,6,16) 56.8245 estimate D2E/DX2 ! ! D43 D(17,5,6,7) 56.9225 estimate D2E/DX2 ! ! D44 D(17,5,6,14) 179.1198 estimate D2E/DX2 ! ! D45 D(17,5,6,16) -64.1535 estimate D2E/DX2 ! ! D46 D(18,5,6,7) -61.4777 estimate D2E/DX2 ! ! D47 D(18,5,6,14) 60.7197 estimate D2E/DX2 ! ! D48 D(18,5,6,16) 177.4463 estimate D2E/DX2 ! ! D49 D(5,6,7,8) -177.5691 estimate D2E/DX2 ! ! D50 D(5,6,7,12) -62.5939 estimate D2E/DX2 ! ! D51 D(5,6,7,13) 52.5627 estimate D2E/DX2 ! ! D52 D(14,6,7,8) 60.5051 estimate D2E/DX2 ! ! D53 D(14,6,7,12) 175.4804 estimate D2E/DX2 ! ! D54 D(14,6,7,13) -69.3631 estimate D2E/DX2 ! ! D55 D(16,6,7,8) -58.0236 estimate D2E/DX2 ! ! D56 D(16,6,7,12) 56.9516 estimate D2E/DX2 ! ! D57 D(16,6,7,13) 172.1082 estimate D2E/DX2 ! ! D58 D(5,6,14,15) 169.8303 estimate D2E/DX2 ! ! D59 D(7,6,14,15) -66.5199 estimate D2E/DX2 ! ! D60 D(16,6,14,15) 53.3704 estimate D2E/DX2 ! ! D61 D(6,7,8,9) -178.4413 estimate D2E/DX2 ! ! D62 D(6,7,8,10) -64.592 estimate D2E/DX2 ! ! D63 D(6,7,8,11) 57.7325 estimate D2E/DX2 ! ! D64 D(12,7,8,9) 68.1639 estimate D2E/DX2 ! ! D65 D(12,7,8,10) -177.9867 estimate D2E/DX2 ! ! D66 D(12,7,8,11) -55.6622 estimate D2E/DX2 ! ! D67 D(13,7,8,9) -49.1937 estimate D2E/DX2 ! ! D68 D(13,7,8,10) 64.6556 estimate D2E/DX2 ! ! D69 D(13,7,8,11) -173.0198 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 156 maximum allowed number of steps= 168. 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 1.530968 3 6 0 1.410285 0.000000 2.140153 4 6 0 1.381894 -0.060236 3.673485 5 6 0 2.803738 -0.112667 4.284507 6 6 0 2.785287 0.032263 5.812314 7 6 0 4.190557 -0.071261 6.424287 8 6 0 4.194539 0.010933 7.953042 9 1 0 5.210778 -0.038432 8.352047 10 1 0 3.877949 0.910012 8.301042 11 1 0 3.526834 -0.825963 8.442204 12 1 0 4.544279 -1.189066 6.142706 13 1 0 4.825077 0.547031 5.999800 14 8 0 2.208356 1.257333 6.154336 15 1 0 2.049567 1.281590 7.109683 16 1 0 2.099106 -0.817952 6.236506 17 1 0 3.270015 -1.065068 4.023092 18 1 0 3.391307 0.689066 3.911391 19 1 0 0.875491 0.813375 4.001490 20 1 0 0.826481 -0.947727 3.984441 21 1 0 2.010024 -0.934063 1.764006 22 8 0 2.101965 1.143474 1.734356 23 1 0 2.259869 1.100954 0.779501 24 1 0 -0.570721 0.698587 1.919996 25 1 0 -0.459311 -1.061672 1.871234 26 1 0 -1.017290 0.027681 -0.398422 27 1 0 0.401051 0.844307 -0.394942 28 1 0 0.582467 -0.922530 -0.441787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530968 0.000000 3 C 2.563037 1.536233 0.000000 4 C 3.925271 2.550224 1.534777 0.000000 5 C 5.121586 3.931364 2.559816 1.548463 0.000000 6 C 6.445298 5.107719 3.921280 2.559816 1.534777 7 C 7.670549 6.442858 5.107719 3.931364 2.550224 8 C 8.991393 7.670549 6.445298 5.121586 3.925271 9 H 9.844307 8.583753 7.282366 6.045641 4.726969 10 H 9.207275 7.854968 6.698808 5.346583 4.281630 11 H 9.186489 7.802945 6.699092 5.284674 4.279965 12 H 7.732864 6.582741 5.220750 4.167972 2.764239 13 H 7.718692 6.599324 5.182366 4.199526 2.731893 14 O 6.658346 5.275723 4.281526 2.928079 2.393249 15 H 7.509380 6.079906 5.171787 3.748832 3.239498 16 H 6.630935 5.217028 4.233630 2.767237 2.191856 17 H 5.292697 4.247123 2.852792 2.167236 1.092162 18 H 5.222524 4.200261 2.745277 2.157729 1.061710 19 H 4.176121 2.744366 2.100514 1.061710 2.157729 20 H 4.178161 2.756953 2.154161 1.092162 2.167236 21 H 2.832735 2.228672 1.172028 2.191856 2.767237 22 O 2.955297 2.401491 1.396648 2.393249 2.928079 23 H 2.631867 2.623701 1.945577 3.239498 3.748832 24 H 2.121352 0.982390 2.112079 2.731893 4.199526 25 H 2.199916 1.205776 2.166761 2.764239 4.167972 26 H 1.092879 2.181327 3.512584 4.726969 6.045641 27 H 1.014730 2.140754 2.856242 4.281630 5.346583 28 H 1.177075 2.254349 2.864046 4.279965 5.284674 6 7 8 9 10 6 C 0.000000 7 C 1.536233 0.000000 8 C 2.563037 1.530968 0.000000 9 H 3.512584 2.181327 1.092879 0.000000 10 H 2.856242 2.140754 1.014730 1.636637 0.000000 11 H 2.864046 2.254349 1.177075 1.861183 1.776744 12 H 2.166761 1.205776 2.199916 2.578636 3.083591 13 H 2.112079 0.982390 2.121352 2.454506 2.514859 14 O 1.396648 2.401491 2.955297 3.939985 2.741627 15 H 1.945577 2.623701 2.631867 3.644061 2.213682 16 H 1.172028 2.228672 2.832735 3.842613 3.226833 17 H 2.154161 2.756953 4.178161 4.853905 4.750935 18 H 2.100514 2.744366 4.176121 4.853777 4.422066 19 H 2.745277 4.200261 5.222524 6.200616 5.245020 20 H 2.852792 4.247123 5.292697 6.254987 5.603186 21 H 4.233630 5.217028 6.630935 7.378975 7.044331 22 O 4.281526 5.275723 6.658346 7.406447 6.806614 23 H 5.171787 6.079906 7.509380 8.206676 7.695988 24 H 5.182366 6.599324 7.718692 8.679874 7.781588 25 H 5.220750 6.582741 7.732864 8.671671 8.002612 26 H 7.282366 8.583753 9.844307 10.740759 10.021104 27 H 6.698808 7.854968 9.207275 10.021104 9.365537 28 H 6.699092 7.802945 9.186489 9.976694 9.521317 11 12 13 14 15 11 H 0.000000 12 H 2.540615 0.000000 13 H 3.088023 1.764455 0.000000 14 O 3.363457 3.382534 2.715813 0.000000 15 H 2.898225 3.641808 3.078128 0.968757 0.000000 16 H 2.627466 2.474954 3.057798 2.079782 2.274416 17 H 4.433021 2.476265 2.987383 3.326089 4.064891 18 H 4.779324 3.136158 2.537188 2.598673 3.518582 19 H 5.425586 4.696231 4.434344 2.570676 3.355375 20 H 5.213289 4.305621 4.720672 3.388261 4.029011 21 H 6.849140 5.065619 5.297180 4.910861 5.786791 22 O 7.134715 5.553305 5.095596 4.422726 5.377357 23 H 8.002201 6.263122 5.842829 5.377357 6.336250 24 H 7.851968 6.896212 6.766269 5.095596 5.842829 25 H 7.689119 6.580092 6.896212 5.553305 6.263122 26 H 9.976694 8.671671 8.679874 7.406447 8.206676 27 H 9.521317 8.002612 7.781588 6.806614 7.695988 28 H 9.359696 7.689119 7.851968 7.134715 8.002201 16 17 18 19 20 16 H 0.000000 17 H 2.516207 0.000000 18 H 3.057293 1.761867 0.000000 19 H 3.025517 3.043478 2.520496 0.000000 20 H 2.590021 2.446655 3.043478 1.761867 0.000000 21 H 4.474894 2.590021 3.025517 3.057293 2.516207 22 O 4.910861 3.388261 2.570676 2.598673 3.326089 23 H 5.786791 4.029011 3.355375 3.518582 4.064891 24 H 5.297180 4.720672 4.434344 2.537188 2.987383 25 H 5.065619 4.305621 4.696231 3.136158 2.476265 26 H 7.378975 6.254987 6.200616 4.853777 4.853905 27 H 7.044331 5.603186 5.245020 4.422066 4.750935 28 H 6.849140 5.213289 5.425586 4.779324 4.433021 21 22 23 24 25 21 H 0.000000 22 O 2.079782 0.000000 23 H 2.274416 0.968757 0.000000 24 H 3.057798 2.715813 3.078128 0.000000 25 H 2.474954 3.382534 3.641808 1.764455 0.000000 26 H 3.842613 3.939985 3.644061 2.454506 2.578636 27 H 3.226833 2.741627 2.213682 2.514859 3.083591 28 H 2.627466 3.363457 2.898225 3.088023 2.540615 26 27 28 26 H 0.000000 27 H 1.636637 0.000000 28 H 1.861183 1.776744 0.000000 Stoichiometry C8H18O2 Framework group C2[X(C8H18O2)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398441 4.478005 -0.203513 2 6 0 -0.431790 3.192360 -0.244673 3 6 0 0.420199 1.915083 -0.192832 4 6 0 -0.431790 0.642645 -0.295573 5 6 0 0.431790 -0.642645 -0.295573 6 6 0 -0.420199 -1.915083 -0.192832 7 6 0 0.431790 -3.192360 -0.244673 8 6 0 -0.398441 -4.478005 -0.203513 9 1 0 0.239895 -5.365019 -0.214372 10 1 0 -0.902225 -4.595031 0.669518 11 1 0 -1.177284 -4.529346 -1.084577 12 1 0 0.942764 -3.152079 -1.336085 13 1 0 1.159810 -3.178119 0.414777 14 8 0 -1.157006 -1.884533 0.993258 15 1 0 -1.809546 -2.600492 0.984112 16 1 0 -1.178564 -1.901882 -1.086340 17 1 0 1.017057 -0.679798 -1.216931 18 1 0 1.082459 -0.645374 0.543385 19 1 0 -1.082459 0.645374 0.543385 20 1 0 -1.017057 0.679798 -1.216931 21 1 0 1.178564 1.901882 -1.086340 22 8 0 1.157006 1.884533 0.993258 23 1 0 1.809546 2.600492 0.984112 24 1 0 -1.159810 3.178119 0.414777 25 1 0 -0.942764 3.152079 -1.336085 26 1 0 -0.239895 5.365019 -0.214372 27 1 0 0.902225 4.595031 0.669518 28 1 0 1.177284 4.529346 -1.084577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0692865 0.4193874 0.4125143 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted cartesian basis functions of B symmetry. There are 93 symmetry adapted basis functions of A symmetry. There are 93 symmetry adapted basis functions of B symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 565.9213450281 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 186 RedAO= T EigKep= 1.70D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 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. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -466.069188148 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13431 -19.13431 -10.22939 -10.22938 -10.17700 Alpha occ. eigenvalues -- -10.17700 -10.17504 -10.17504 -10.16520 -10.16501 Alpha occ. eigenvalues -- -1.01831 -1.01732 -0.79004 -0.77398 -0.75165 Alpha occ. eigenvalues -- -0.69853 -0.64438 -0.60275 -0.57063 -0.56786 Alpha occ. eigenvalues -- -0.52029 -0.50826 -0.45226 -0.44686 -0.43380 Alpha occ. eigenvalues -- -0.43329 -0.41471 -0.40214 -0.39766 -0.37075 Alpha occ. eigenvalues -- -0.36662 -0.35783 -0.35697 -0.35083 -0.33508 Alpha occ. eigenvalues -- -0.33056 -0.32405 -0.30327 -0.28946 -0.25703 Alpha occ. eigenvalues -- -0.24993 Alpha virt. eigenvalues -- 0.06586 0.06860 0.10695 0.10757 0.12125 Alpha virt. eigenvalues -- 0.12926 0.13539 0.13968 0.16002 0.16733 Alpha virt. eigenvalues -- 0.16818 0.17181 0.18694 0.19202 0.20179 Alpha virt. eigenvalues -- 0.20413 0.20682 0.22881 0.23058 0.24330 Alpha virt. eigenvalues -- 0.25204 0.25217 0.27558 0.28155 0.28984 Alpha virt. eigenvalues -- 0.31121 0.31393 0.48314 0.52542 0.52789 Alpha virt. eigenvalues -- 0.54268 0.54930 0.56113 0.58119 0.58280 Alpha virt. eigenvalues -- 0.59437 0.61063 0.62582 0.64975 0.66481 Alpha virt. eigenvalues -- 0.67146 0.68138 0.72721 0.73392 0.75886 Alpha virt. eigenvalues -- 0.76338 0.78837 0.79547 0.80288 0.81868 Alpha virt. eigenvalues -- 0.82971 0.84186 0.86702 0.87057 0.88080 Alpha virt. eigenvalues -- 0.89162 0.89456 0.91097 0.91215 0.92411 Alpha virt. eigenvalues -- 0.93204 0.95149 0.97495 0.99045 0.99815 Alpha virt. eigenvalues -- 1.00898 1.01529 1.02573 1.03375 1.08489 Alpha virt. eigenvalues -- 1.10112 1.10683 1.11406 1.18989 1.22019 Alpha virt. eigenvalues -- 1.24521 1.25982 1.29670 1.33680 1.39888 Alpha virt. eigenvalues -- 1.41393 1.43097 1.47434 1.56592 1.58227 Alpha virt. eigenvalues -- 1.60617 1.63567 1.65173 1.68743 1.69022 Alpha virt. eigenvalues -- 1.72225 1.77194 1.78729 1.79406 1.84225 Alpha virt. eigenvalues -- 1.85987 1.88939 1.89355 1.91294 1.92541 Alpha virt. eigenvalues -- 1.94425 1.95398 1.96650 1.98537 1.99797 Alpha virt. eigenvalues -- 2.03595 2.03971 2.07417 2.09575 2.12718 Alpha virt. eigenvalues -- 2.19591 2.19735 2.23779 2.24808 2.27843 Alpha virt. eigenvalues -- 2.31098 2.35690 2.35838 2.39172 2.42202 Alpha virt. eigenvalues -- 2.42488 2.44688 2.48523 2.49215 2.59101 Alpha virt. eigenvalues -- 2.59458 2.60829 2.64355 2.65108 2.68700 Alpha virt. eigenvalues -- 2.73600 2.83365 2.85699 2.91000 2.96016 Alpha virt. eigenvalues -- 3.80621 3.82284 4.15037 4.18957 4.24995 Alpha virt. eigenvalues -- 4.37023 4.40280 4.45802 4.53226 4.62553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106119 0.359990 -0.034466 0.004342 -0.000132 0.000001 2 C 0.359990 5.076933 0.367605 -0.048939 0.004519 -0.000079 3 C -0.034466 0.367605 4.741917 0.380961 -0.029111 0.002803 4 C 0.004342 -0.048939 0.380961 5.057015 0.366840 -0.029111 5 C -0.000132 0.004519 -0.029111 0.366840 5.057015 0.380961 6 C 0.000001 -0.000079 0.002803 -0.029111 0.380961 4.741917 7 C 0.000000 0.000001 -0.000079 0.004519 -0.048939 0.367605 8 C 0.000000 0.000000 0.000001 -0.000132 0.004342 -0.034466 9 H 0.000000 0.000000 0.000000 0.000001 -0.000095 0.003769 10 H 0.000000 0.000000 0.000000 -0.000003 0.000095 -0.007747 11 H 0.000000 0.000000 0.000000 -0.000001 0.000008 -0.002442 12 H 0.000000 0.000000 -0.000003 -0.000156 -0.002407 -0.031512 13 H 0.000000 0.000000 -0.000002 -0.000016 -0.006892 -0.029033 14 O 0.000000 0.000005 0.000067 -0.002465 -0.055015 0.240514 15 H 0.000000 0.000000 0.000006 0.000198 0.007472 -0.023671 16 H 0.000000 -0.000006 -0.000047 -0.007979 -0.053163 0.359041 17 H 0.000000 -0.000028 -0.002677 -0.038392 0.362234 -0.033878 18 H -0.000003 0.000441 -0.007381 -0.037648 0.363014 -0.033530 19 H -0.000057 -0.008984 -0.033530 0.363014 -0.037648 -0.007381 20 H 0.000027 -0.001136 -0.033878 0.362234 -0.038392 -0.002677 21 H -0.006542 -0.060735 0.359041 -0.053163 -0.007979 -0.000047 22 O -0.004006 -0.060527 0.240514 -0.055015 -0.002465 0.000067 23 H 0.007292 -0.006872 -0.023671 0.007472 0.000198 0.000006 24 H -0.040211 0.370600 -0.029033 -0.006892 -0.000016 -0.000002 25 H -0.036051 0.338461 -0.031512 -0.002407 -0.000156 -0.000003 26 H 0.374501 -0.025808 0.003769 -0.000095 0.000001 0.000000 27 H 0.365397 -0.039798 -0.007747 0.000095 -0.000003 0.000000 28 H 0.370657 -0.032307 -0.002442 0.000008 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000079 0.000001 0.000000 0.000000 0.000000 -0.000003 4 C 0.004519 -0.000132 0.000001 -0.000003 -0.000001 -0.000156 5 C -0.048939 0.004342 -0.000095 0.000095 0.000008 -0.002407 6 C 0.367605 -0.034466 0.003769 -0.007747 -0.002442 -0.031512 7 C 5.076933 0.359990 -0.025808 -0.039798 -0.032307 0.338461 8 C 0.359990 5.106119 0.374501 0.365397 0.370657 -0.036051 9 H -0.025808 0.374501 0.566953 -0.041463 -0.022697 -0.003292 10 H -0.039798 0.365397 -0.041463 0.585828 -0.033879 0.006579 11 H -0.032307 0.370657 -0.022697 -0.033879 0.591441 -0.005398 12 H 0.338461 -0.036051 -0.003292 0.006579 -0.005398 0.664905 13 H 0.370600 -0.040211 -0.002115 -0.002530 0.004723 -0.033213 14 O -0.060527 -0.004006 0.000208 0.008066 -0.000374 0.004004 15 H -0.006872 0.007292 -0.000222 0.003807 0.000167 -0.000081 16 H -0.060735 -0.006542 -0.000006 0.000745 0.005569 0.000109 17 H -0.001136 0.000027 -0.000004 0.000002 0.000000 0.003284 18 H -0.008984 -0.000057 0.000003 0.000025 0.000008 0.000381 19 H 0.000441 -0.000003 0.000000 -0.000003 0.000000 -0.000021 20 H -0.000028 0.000000 0.000000 0.000000 -0.000001 0.000007 21 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 2 C 0.000000 0.000005 0.000000 -0.000006 -0.000028 0.000441 3 C -0.000002 0.000067 0.000006 -0.000047 -0.002677 -0.007381 4 C -0.000016 -0.002465 0.000198 -0.007979 -0.038392 -0.037648 5 C -0.006892 -0.055015 0.007472 -0.053163 0.362234 0.363014 6 C -0.029033 0.240514 -0.023671 0.359041 -0.033878 -0.033530 7 C 0.370600 -0.060527 -0.006872 -0.060735 -0.001136 -0.008984 8 C -0.040211 -0.004006 0.007292 -0.006542 0.000027 -0.000057 9 H -0.002115 0.000208 -0.000222 -0.000006 -0.000004 0.000003 10 H -0.002530 0.008066 0.003807 0.000745 0.000002 0.000025 11 H 0.004723 -0.000374 0.000167 0.005569 0.000000 0.000008 12 H -0.033213 0.004004 -0.000081 0.000109 0.003284 0.000381 13 H 0.566249 0.000335 -0.000518 0.007033 -0.000144 0.006100 14 O 0.000335 8.286223 0.235388 -0.046590 0.003115 0.001016 15 H -0.000518 0.235388 0.388742 -0.006947 -0.000283 -0.000234 16 H 0.007033 -0.046590 -0.006947 0.723174 -0.000989 0.006958 17 H -0.000144 0.003115 -0.000283 -0.000989 0.608350 -0.031051 18 H 0.006100 0.001016 -0.000234 0.006958 -0.031051 0.561369 19 H 0.000004 0.011212 -0.000520 0.000102 0.005570 -0.002690 20 H 0.000013 -0.000200 -0.000044 0.005654 -0.005437 0.005570 21 H 0.000001 -0.000004 0.000000 0.000009 0.005654 0.000102 22 O -0.000004 0.000001 0.000000 -0.000004 -0.000200 0.011212 23 H 0.000000 0.000000 0.000000 0.000000 -0.000044 -0.000520 24 H 0.000000 -0.000004 0.000000 0.000001 0.000013 0.000004 25 H 0.000000 0.000000 0.000000 0.000000 0.000007 -0.000021 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 28 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 19 20 21 22 23 24 1 C -0.000057 0.000027 -0.006542 -0.004006 0.007292 -0.040211 2 C -0.008984 -0.001136 -0.060735 -0.060527 -0.006872 0.370600 3 C -0.033530 -0.033878 0.359041 0.240514 -0.023671 -0.029033 4 C 0.363014 0.362234 -0.053163 -0.055015 0.007472 -0.006892 5 C -0.037648 -0.038392 -0.007979 -0.002465 0.000198 -0.000016 6 C -0.007381 -0.002677 -0.000047 0.000067 0.000006 -0.000002 7 C 0.000441 -0.000028 -0.000006 0.000005 0.000000 0.000000 8 C -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 12 H -0.000021 0.000007 0.000000 0.000000 0.000000 0.000000 13 H 0.000004 0.000013 0.000001 -0.000004 0.000000 0.000000 14 O 0.011212 -0.000200 -0.000004 0.000001 0.000000 -0.000004 15 H -0.000520 -0.000044 0.000000 0.000000 0.000000 0.000000 16 H 0.000102 0.005654 0.000009 -0.000004 0.000000 0.000001 17 H 0.005570 -0.005437 0.005654 -0.000200 -0.000044 0.000013 18 H -0.002690 0.005570 0.000102 0.011212 -0.000520 0.000004 19 H 0.561369 -0.031051 0.006958 0.001016 -0.000234 0.006100 20 H -0.031051 0.608350 -0.000989 0.003115 -0.000283 -0.000144 21 H 0.006958 -0.000989 0.723174 -0.046590 -0.006947 0.007033 22 O 0.001016 0.003115 -0.046590 8.286223 0.235388 0.000335 23 H -0.000234 -0.000283 -0.006947 0.235388 0.388742 -0.000518 24 H 0.006100 -0.000144 0.007033 0.000335 -0.000518 0.566249 25 H 0.000381 0.003284 0.000109 0.004004 -0.000081 -0.033213 26 H 0.000003 -0.000004 -0.000006 0.000208 -0.000222 -0.002115 27 H 0.000025 0.000002 0.000745 0.008066 0.003807 -0.002530 28 H 0.000008 0.000000 0.005569 -0.000374 0.000167 0.004723 25 26 27 28 1 C -0.036051 0.374501 0.365397 0.370657 2 C 0.338461 -0.025808 -0.039798 -0.032307 3 C -0.031512 0.003769 -0.007747 -0.002442 4 C -0.002407 -0.000095 0.000095 0.000008 5 C -0.000156 0.000001 -0.000003 -0.000001 6 C -0.000003 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 -0.000001 18 H -0.000021 0.000000 -0.000003 0.000000 19 H 0.000381 0.000003 0.000025 0.000008 20 H 0.003284 -0.000004 0.000002 0.000000 21 H 0.000109 -0.000006 0.000745 0.005569 22 O 0.004004 0.000208 0.008066 -0.000374 23 H -0.000081 -0.000222 0.003807 0.000167 24 H -0.033213 -0.002115 -0.002530 0.004723 25 H 0.664905 -0.003292 0.006579 -0.005398 26 H -0.003292 0.566953 -0.041463 -0.022697 27 H 0.006579 -0.041463 0.585828 -0.033879 28 H -0.005398 -0.022697 -0.033879 0.591441 Mulliken charges: 1 1 C -0.466859 2 C -0.233335 3 C 0.138893 4 C -0.264286 5 C -0.264286 6 C 0.138893 7 C -0.233335 8 C -0.466859 9 H 0.150268 10 H 0.154877 11 H 0.124525 12 H 0.094403 13 H 0.159619 14 O -0.620969 15 H 0.396320 16 H 0.074614 17 H 0.126009 18 H 0.165921 19 H 0.165921 20 H 0.126009 21 H 0.074614 22 O -0.620969 23 H 0.396320 24 H 0.159619 25 H 0.094403 26 H 0.150268 27 H 0.154877 28 H 0.124525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037190 2 C 0.020687 3 C 0.213507 4 C 0.027645 5 C 0.027645 6 C 0.213507 7 C 0.020687 8 C -0.037190 14 O -0.224649 22 O -0.224649 Electronic spatial extent (au): = 2843.9633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1293 Tot= 1.1293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6201 YY= -54.6010 ZZ= -67.4122 XY= 4.6999 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2577 YY= 6.2768 ZZ= -6.5344 XY= 4.6999 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.7862 XYY= 0.0000 XXY= 0.0000 XXZ= 8.2839 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.8342 XYZ= 2.8806 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.7638 YYYY= -3204.3924 ZZZZ= -215.0833 XXXY= -88.6187 XXXZ= 0.0000 YYYX= -86.6045 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -548.2750 XXZZ= -76.7090 YYZZ= -591.0218 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -36.6488 N-N= 5.659213450281D+02 E-N=-2.216558888299D+03 KE= 4.619711366640D+02 Symmetry A KE= 2.323495523790D+02 Symmetry B KE= 2.296215842850D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010529544 -0.070698412 0.007768141 2 6 0.044993666 -0.137008295 -0.027470706 3 6 0.008438552 -0.037395138 -0.010392505 4 6 0.023991160 -0.009668797 -0.014709604 5 6 -0.024774601 -0.006502380 0.015145032 6 6 -0.011984283 -0.035792992 0.012363183 7 6 -0.057946224 -0.130347984 0.034669595 8 6 0.003630819 -0.071699528 -0.003933906 9 1 0.002436809 -0.010619015 0.000135350 10 1 -0.028733948 0.059876037 0.019410485 11 1 0.025761223 0.028100019 -0.017066857 12 1 -0.007977340 0.044839427 0.010001059 13 1 0.062981101 0.067384748 -0.042629420 14 8 -0.011680533 0.023206282 -0.002883133 15 1 0.001055761 -0.001742437 -0.001273555 16 1 0.023182881 0.018774151 -0.009735427 17 1 0.003774321 -0.001173937 -0.000397034 18 1 0.013266998 0.016044661 -0.013523779 19 1 -0.011619872 0.017953989 0.012608325 20 1 -0.003869024 -0.000780843 0.000449669 21 1 -0.021235544 0.021421216 0.008653119 22 8 0.013875023 0.022090619 0.001663459 23 1 -0.001215821 -0.001561407 0.001362515 24 1 -0.056066328 0.075344431 0.038786266 25 1 0.012245342 0.043257250 -0.012373168 26 1 -0.003451520 -0.010325848 0.000428615 27 1 0.034332830 0.055691563 -0.022522281 28 1 -0.022881902 0.031332624 0.015466562 ------------------------------------------------------------------- Cartesian Forces: Max 0.137008295 RMS 0.034722831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101508302 RMS 0.017182122 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00287 0.00287 0.00306 0.00306 Eigenvalues --- 0.00356 0.00356 0.01736 0.01736 0.03215 Eigenvalues --- 0.03215 0.03616 0.03616 0.04245 0.04245 Eigenvalues --- 0.04784 0.04784 0.04852 0.04852 0.05022 Eigenvalues --- 0.05022 0.05115 0.05115 0.05489 0.05489 Eigenvalues --- 0.07438 0.07438 0.08109 0.08109 0.08419 Eigenvalues --- 0.08419 0.12039 0.12039 0.12421 0.12421 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16809 0.16809 Eigenvalues --- 0.19932 0.19932 0.21965 0.21965 0.22025 Eigenvalues --- 0.22025 0.24248 0.24248 0.26417 0.26417 Eigenvalues --- 0.26825 0.26825 0.27782 0.28855 0.28855 Eigenvalues --- 0.28987 0.28987 0.29334 0.29334 0.34482 Eigenvalues --- 0.34482 0.34564 0.34564 0.38298 0.38298 Eigenvalues --- 0.45190 0.45190 0.46181 0.46181 0.50923 Eigenvalues --- 0.50923 0.53632 0.53632 RFO step: Lambda=-9.04214398D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.02180924 RMS(Int)= 0.00031942 Iteration 2 RMS(Cart)= 0.00034912 RMS(Int)= 0.00004738 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004738 ClnCor: largest displacement from symmetrization is 2.66D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89311 -0.00114 0.00000 -0.00201 -0.00201 2.89110 R2 2.06524 0.00279 0.00000 0.00436 0.00436 2.06960 R3 1.91756 0.06867 0.00000 0.08597 0.08597 2.00353 R4 2.22435 -0.04168 0.00000 -0.07980 -0.07980 2.14454 R5 2.90306 0.00121 0.00000 0.00216 0.00216 2.90522 R6 1.85645 0.10151 0.00000 0.11492 0.11492 1.97137 R7 2.27859 -0.04624 0.00000 -0.09430 -0.09430 2.18428 R8 2.90031 -0.00170 0.00000 -0.00303 -0.00303 2.89728 R9 2.21481 -0.03071 0.00000 -0.05814 -0.05814 2.15668 R10 2.63928 0.02220 0.00000 0.02729 0.02729 2.66657 R11 2.92617 -0.00635 0.00000 -0.01170 -0.01170 2.91447 R12 2.00634 0.02421 0.00000 0.03472 0.03472 2.04106 R13 2.06389 0.00273 0.00000 0.00425 0.00425 2.06814 R14 2.90031 -0.00170 0.00000 -0.00303 -0.00303 2.89728 R15 2.06389 0.00273 0.00000 0.00425 0.00425 2.06814 R16 2.00634 0.02421 0.00000 0.03472 0.03472 2.04106 R17 2.90306 0.00121 0.00000 0.00216 0.00216 2.90522 R18 2.63928 0.02220 0.00000 0.02729 0.02729 2.66657 R19 2.21481 -0.03071 0.00000 -0.05814 -0.05814 2.15668 R20 2.89311 -0.00114 0.00000 -0.00201 -0.00201 2.89110 R21 2.27859 -0.04624 0.00000 -0.09430 -0.09430 2.18428 R22 1.85645 0.10151 0.00000 0.11492 0.11492 1.97137 R23 2.06524 0.00279 0.00000 0.00436 0.00436 2.06960 R24 1.91756 0.06867 0.00000 0.08597 0.08597 2.00353 R25 2.22435 -0.04168 0.00000 -0.07980 -0.07980 2.14454 R26 1.83069 -0.00147 0.00000 -0.00159 -0.00159 1.82909 R27 1.83069 -0.00147 0.00000 -0.00159 -0.00159 1.82909 A1 1.94396 -0.00091 0.00000 -0.00144 -0.00147 1.94249 A2 1.97057 -0.00423 0.00000 -0.00851 -0.00854 1.96203 A3 1.95555 -0.00041 0.00000 -0.00517 -0.00524 1.95031 A4 1.77719 0.00767 0.00000 0.02884 0.02885 1.80604 A5 1.92158 -0.00281 0.00000 -0.01297 -0.01304 1.90854 A6 1.88648 0.00132 0.00000 0.00177 0.00173 1.88820 A7 1.97855 0.00206 0.00000 0.00465 0.00453 1.98308 A8 1.97796 -0.00186 0.00000 -0.00973 -0.00978 1.96817 A9 1.85688 0.00015 0.00000 0.00540 0.00525 1.86213 A10 1.95658 -0.00297 0.00000 -0.01214 -0.01216 1.94443 A11 1.81089 0.00370 0.00000 0.01811 0.01805 1.82893 A12 1.86824 -0.00050 0.00000 -0.00290 -0.00281 1.86543 A13 1.95972 0.00069 0.00000 -0.00044 -0.00039 1.95932 A14 1.92036 -0.00552 0.00000 -0.01689 -0.01694 1.90343 A15 1.91710 0.00741 0.00000 0.01933 0.01932 1.93642 A16 1.87425 0.00329 0.00000 0.00803 0.00804 1.88229 A17 1.90877 -0.00869 0.00000 -0.02248 -0.02244 1.88633 A18 1.88160 0.00273 0.00000 0.01257 0.01265 1.89426 A19 1.95905 0.00127 0.00000 0.00408 0.00407 1.96312 A20 1.85999 0.00384 0.00000 0.01458 0.01460 1.87459 A21 1.90260 -0.00239 0.00000 -0.00726 -0.00725 1.89535 A22 1.92189 -0.00302 0.00000 -0.00883 -0.00888 1.91300 A23 1.90403 0.00158 0.00000 0.00425 0.00425 1.90828 A24 1.91571 -0.00133 0.00000 -0.00704 -0.00702 1.90869 A25 1.95905 0.00127 0.00000 0.00408 0.00407 1.96312 A26 1.90403 0.00158 0.00000 0.00425 0.00425 1.90828 A27 1.92189 -0.00302 0.00000 -0.00883 -0.00888 1.91300 A28 1.90260 -0.00239 0.00000 -0.00726 -0.00725 1.89535 A29 1.85999 0.00384 0.00000 0.01458 0.01460 1.87459 A30 1.91571 -0.00133 0.00000 -0.00704 -0.00702 1.90869 A31 1.95972 0.00069 0.00000 -0.00044 -0.00039 1.95932 A32 1.90877 -0.00869 0.00000 -0.02248 -0.02244 1.88633 A33 1.87425 0.00329 0.00000 0.00803 0.00804 1.88229 A34 1.91710 0.00741 0.00000 0.01933 0.01932 1.93642 A35 1.92036 -0.00552 0.00000 -0.01689 -0.01694 1.90343 A36 1.88160 0.00273 0.00000 0.01257 0.01265 1.89426 A37 1.97855 0.00206 0.00000 0.00465 0.00453 1.98308 A38 1.81089 0.00370 0.00000 0.01811 0.01805 1.82893 A39 1.95658 -0.00297 0.00000 -0.01214 -0.01216 1.94443 A40 1.85688 0.00015 0.00000 0.00540 0.00525 1.86213 A41 1.97796 -0.00186 0.00000 -0.00973 -0.00978 1.96817 A42 1.86824 -0.00050 0.00000 -0.00290 -0.00281 1.86543 A43 1.94396 -0.00091 0.00000 -0.00144 -0.00147 1.94249 A44 1.97057 -0.00423 0.00000 -0.00851 -0.00854 1.96203 A45 1.95555 -0.00041 0.00000 -0.00517 -0.00524 1.95031 A46 1.77719 0.00767 0.00000 0.02884 0.02885 1.80604 A47 1.92158 -0.00281 0.00000 -0.01297 -0.01304 1.90854 A48 1.88648 0.00132 0.00000 0.00177 0.00173 1.88820 A49 1.90834 -0.00347 0.00000 -0.00940 -0.00940 1.89893 A50 1.90834 -0.00347 0.00000 -0.00940 -0.00940 1.89893 D1 -3.11439 -0.00071 0.00000 -0.00250 -0.00247 -3.11686 D2 -0.85859 -0.00474 0.00000 -0.02436 -0.02433 -0.88292 D3 1.18968 -0.00629 0.00000 -0.02985 -0.02984 1.15985 D4 -1.12734 0.00568 0.00000 0.02734 0.02733 -1.10001 D5 1.12845 0.00165 0.00000 0.00548 0.00548 1.13393 D6 -3.10645 0.00010 0.00000 -0.00001 -0.00004 -3.10649 D7 1.00762 0.00396 0.00000 0.01941 0.01941 1.02703 D8 -3.01977 -0.00008 0.00000 -0.00245 -0.00245 -3.02221 D9 -0.97149 -0.00163 0.00000 -0.00794 -0.00796 -0.97945 D10 -3.09916 -0.00429 0.00000 -0.01740 -0.01745 -3.11661 D11 -1.01270 -0.00343 0.00000 -0.01900 -0.01898 -1.03168 D12 1.05601 0.00109 0.00000 -0.00207 -0.00213 1.05389 D13 0.91739 -0.00082 0.00000 0.00310 0.00305 0.92044 D14 3.00385 0.00004 0.00000 0.00150 0.00152 3.00538 D15 -1.21061 0.00456 0.00000 0.01843 0.01837 -1.19224 D16 -1.09247 -0.00095 0.00000 0.00189 0.00193 -1.09054 D17 0.99399 -0.00009 0.00000 0.00029 0.00040 0.99439 D18 3.06271 0.00443 0.00000 0.01722 0.01725 3.07996 D19 3.10495 -0.00217 0.00000 -0.00785 -0.00790 3.09705 D20 -1.07299 -0.00264 0.00000 -0.00681 -0.00681 -1.07980 D21 0.99348 -0.00335 0.00000 -0.01088 -0.01091 0.98257 D22 0.99177 0.00206 0.00000 0.00805 0.00804 0.99981 D23 3.09702 0.00159 0.00000 0.00908 0.00912 3.10615 D24 -1.11969 0.00089 0.00000 0.00502 0.00502 -1.11467 D25 -1.04549 0.00159 0.00000 0.00060 0.00060 -1.04489 D26 1.05976 0.00112 0.00000 0.00164 0.00168 1.06144 D27 3.12623 0.00042 0.00000 -0.00243 -0.00242 3.12381 D28 -1.16099 0.00030 0.00000 0.00003 -0.00013 -1.16112 D29 2.96410 0.00033 0.00000 0.00278 0.00280 2.96689 D30 0.93149 -0.00045 0.00000 -0.00170 -0.00156 0.92993 D31 2.99682 0.00341 0.00000 0.01430 0.01427 3.01109 D32 -1.17573 0.00230 0.00000 0.01071 0.01069 -1.16503 D33 0.92772 -0.00021 0.00000 -0.00074 -0.00074 0.92698 D34 0.92772 -0.00021 0.00000 -0.00074 -0.00074 0.92698 D35 3.03836 -0.00132 0.00000 -0.00433 -0.00432 3.03405 D36 -1.14138 -0.00382 0.00000 -0.01578 -0.01574 -1.15712 D37 -1.17573 0.00230 0.00000 0.01071 0.01069 -1.16503 D38 0.93492 0.00118 0.00000 0.00712 0.00711 0.94203 D39 3.03836 -0.00132 0.00000 -0.00433 -0.00432 3.03405 D40 3.10495 -0.00217 0.00000 -0.00785 -0.00790 3.09705 D41 -1.04549 0.00159 0.00000 0.00060 0.00060 -1.04489 D42 0.99177 0.00206 0.00000 0.00805 0.00804 0.99981 D43 0.99348 -0.00335 0.00000 -0.01088 -0.01091 0.98257 D44 3.12623 0.00042 0.00000 -0.00243 -0.00242 3.12381 D45 -1.11969 0.00089 0.00000 0.00502 0.00502 -1.11467 D46 -1.07299 -0.00264 0.00000 -0.00681 -0.00681 -1.07980 D47 1.05976 0.00112 0.00000 0.00164 0.00168 1.06144 D48 3.09702 0.00159 0.00000 0.00908 0.00912 3.10615 D49 -3.09916 -0.00429 0.00000 -0.01740 -0.01745 -3.11661 D50 -1.09247 -0.00095 0.00000 0.00189 0.00193 -1.09054 D51 0.91739 -0.00082 0.00000 0.00310 0.00305 0.92044 D52 1.05601 0.00109 0.00000 -0.00207 -0.00213 1.05389 D53 3.06271 0.00443 0.00000 0.01722 0.01725 3.07996 D54 -1.21061 0.00456 0.00000 0.01843 0.01837 -1.19224 D55 -1.01270 -0.00343 0.00000 -0.01900 -0.01898 -1.03168 D56 0.99399 -0.00009 0.00000 0.00029 0.00040 0.99439 D57 3.00385 0.00004 0.00000 0.00150 0.00152 3.00538 D58 2.96410 0.00033 0.00000 0.00278 0.00280 2.96689 D59 -1.16099 0.00030 0.00000 0.00003 -0.00013 -1.16112 D60 0.93149 -0.00045 0.00000 -0.00170 -0.00156 0.92993 D61 -3.11439 -0.00071 0.00000 -0.00250 -0.00247 -3.11686 D62 -1.12734 0.00568 0.00000 0.02734 0.02733 -1.10001 D63 1.00762 0.00396 0.00000 0.01941 0.01941 1.02703 D64 1.18968 -0.00629 0.00000 -0.02985 -0.02984 1.15985 D65 -3.10645 0.00010 0.00000 -0.00001 -0.00004 -3.10649 D66 -0.97149 -0.00163 0.00000 -0.00794 -0.00796 -0.97945 D67 -0.85859 -0.00474 0.00000 -0.02436 -0.02433 -0.88292 D68 1.12845 0.00165 0.00000 0.00548 0.00548 1.13393 D69 -3.01977 -0.00008 0.00000 -0.00245 -0.00245 -3.02221 Item Value Threshold Converged? Maximum Force 0.101508 0.000450 NO RMS Force 0.017182 0.000300 NO Maximum Displacement 0.058621 0.001800 NO RMS Displacement 0.021832 0.001200 NO Predicted change in Energy=-4.505069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001724 -0.014003 -0.000962 2 6 0 0.004547 -0.027936 1.528865 3 6 0 1.415510 -0.016194 2.139248 4 6 0 1.385989 -0.066029 3.671328 5 6 0 2.799109 -0.117914 4.286961 6 6 0 2.778525 0.016721 5.814074 7 6 0 4.183338 -0.098473 6.427875 8 6 0 4.194904 -0.003099 7.954759 9 1 0 5.214660 -0.064506 8.349419 10 1 0 3.851072 0.937150 8.303730 11 1 0 3.557854 -0.812337 8.431385 12 1 0 4.536105 -1.165910 6.159221 13 1 0 4.851374 0.563829 5.976926 14 8 0 2.187257 1.256751 6.136412 15 1 0 2.023951 1.285976 7.090001 16 1 0 2.120555 -0.817906 6.229955 17 1 0 3.272972 -1.069513 4.026870 18 1 0 3.393647 0.696005 3.898838 19 1 0 0.873864 0.821172 4.013646 20 1 0 0.823098 -0.952063 3.980900 21 1 0 1.988696 -0.931594 1.770489 22 8 0 2.122955 1.141820 1.752340 23 1 0 2.285840 1.103895 0.798985 24 1 0 -0.595214 0.719050 1.941867 25 1 0 -0.448981 -1.040335 1.853521 26 1 0 -1.023665 0.002283 -0.394407 27 1 0 0.430417 0.868538 -0.399014 28 1 0 0.552935 -0.905410 -0.431797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529903 0.000000 3 C 2.566916 1.537375 0.000000 4 C 3.926088 2.549506 1.533174 0.000000 5 C 5.122670 3.927438 2.556827 1.542272 0.000000 6 C 6.445569 5.104896 3.919596 2.556827 1.533174 7 C 7.671494 6.439532 5.104896 3.927438 2.549506 8 C 8.994737 7.671494 6.445569 5.122670 3.926088 9 H 9.845917 8.582924 7.280254 6.045102 4.726659 10 H 9.204164 7.850219 6.696391 5.342485 4.284182 11 H 9.187623 7.802953 6.694361 5.285085 4.270149 12 H 7.737353 6.578009 5.217292 4.162040 2.760581 13 H 7.721502 6.605086 5.183566 4.209679 2.744549 14 O 6.638811 5.257769 4.265360 2.910054 2.384226 15 H 7.488328 6.060577 5.155172 3.731251 3.229366 16 H 6.631339 5.215533 4.227731 2.766130 2.173856 17 H 5.297279 4.243527 2.850046 2.166587 1.094411 18 H 5.219301 4.198436 2.741607 2.159433 1.080083 19 H 4.193000 2.766014 2.123189 1.080083 2.159433 20 H 4.173189 2.745271 2.149065 1.094411 2.166587 21 H 2.818117 2.193588 1.141263 2.173856 2.766130 22 O 2.987349 2.430211 1.411090 2.384226 2.910054 23 H 2.668812 2.649163 1.951507 3.229366 3.731251 24 H 2.159672 1.043203 2.150012 2.744549 4.209679 25 H 2.166218 1.155872 2.146353 2.760581 4.162040 26 H 1.095185 2.181080 3.517006 4.726659 6.045102 27 H 1.060222 2.168351 2.862854 4.284182 5.342485 28 H 1.134844 2.216954 2.853947 4.270149 5.285085 6 7 8 9 10 6 C 0.000000 7 C 1.537375 0.000000 8 C 2.566916 1.529903 0.000000 9 H 3.517006 2.181080 1.095185 0.000000 10 H 2.862854 2.168351 1.060222 1.692565 0.000000 11 H 2.853947 2.216954 1.134844 1.819608 1.778477 12 H 2.146353 1.155872 2.166218 2.543717 3.080754 13 H 2.150012 1.043203 2.159672 2.481029 2.560076 14 O 1.411090 2.430211 2.987349 3.975964 2.750944 15 H 1.951507 2.649163 2.668812 3.686538 2.221078 16 H 1.141263 2.193588 2.818117 3.825340 3.221094 17 H 2.149065 2.745271 4.173189 4.844030 4.759457 18 H 2.123189 2.766014 4.193000 4.868484 4.435139 19 H 2.741607 4.198436 5.219301 6.198860 5.223220 20 H 2.850046 4.243527 5.297279 6.257598 5.605765 21 H 4.227731 5.215533 6.631339 7.378415 7.045841 22 O 4.265360 5.257769 6.638811 7.384803 6.778568 23 H 5.155172 6.060577 7.488328 8.182432 7.668047 24 H 5.183566 6.605086 7.721502 8.684775 7.764684 25 H 5.217292 6.578009 7.737353 8.673279 8.000380 26 H 7.280254 8.582924 9.845917 10.741307 10.014720 27 H 6.696391 7.850219 9.204164 10.014720 9.351113 28 H 6.694361 7.802953 9.187623 9.977402 9.517466 11 12 13 14 15 11 H 0.000000 12 H 2.498943 0.000000 13 H 3.096998 1.767660 0.000000 14 O 3.380321 3.374447 2.757371 0.000000 15 H 2.924909 3.631668 3.123260 0.967913 0.000000 16 H 2.629098 2.441514 3.070926 2.077836 2.274935 17 H 4.421205 2.480266 2.993640 3.322718 4.060930 18 H 4.779754 3.143448 2.541827 2.603181 3.522450 19 H 5.421123 4.686575 4.443116 2.533942 3.317032 20 H 5.225441 4.310131 4.744371 3.374318 4.014645 21 H 6.844269 5.079878 5.303332 4.887695 5.763338 22 O 7.105442 5.528970 5.062160 4.386049 5.340525 23 H 7.971418 6.240820 5.803853 5.340525 6.299097 24 H 7.855378 6.904316 6.780200 5.062160 5.803853 25 H 7.705518 6.588316 6.904316 5.528970 6.240820 26 H 9.977402 8.673279 8.684775 7.384803 8.182432 27 H 9.517466 8.000380 7.764684 6.778568 7.668047 28 H 9.359177 7.705518 7.855378 7.105442 7.971418 16 17 18 19 20 16 H 0.000000 17 H 2.498991 0.000000 18 H 3.057253 1.774263 0.000000 19 H 3.025366 3.054601 2.525501 0.000000 20 H 2.599931 2.453119 3.054601 1.774263 0.000000 21 H 4.462863 2.599931 3.025366 3.057253 2.498991 22 O 4.887695 3.374318 2.533942 2.603181 3.322718 23 H 5.763338 4.014645 3.317032 3.522450 4.060930 24 H 5.303332 4.744371 4.443116 2.541827 2.993640 25 H 5.079878 4.310131 4.686575 3.143448 2.480266 26 H 7.378415 6.257598 6.198860 4.868484 4.844030 27 H 7.045841 5.605765 5.223220 4.435139 4.759457 28 H 6.844269 5.225441 5.421123 4.779754 4.421205 21 22 23 24 25 21 H 0.000000 22 O 2.077836 0.000000 23 H 2.274935 0.967913 0.000000 24 H 3.070926 2.757371 3.123260 0.000000 25 H 2.441514 3.374447 3.631668 1.767660 0.000000 26 H 3.825340 3.975964 3.686538 2.481029 2.543717 27 H 3.221094 2.750944 2.221078 2.560076 3.080754 28 H 2.629098 3.380321 2.924909 3.096998 2.498943 26 27 28 26 H 0.000000 27 H 1.692565 0.000000 28 H 1.819608 1.778477 0.000000 Stoichiometry C8H18O2 Framework group C2[X(C8H18O2)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395528 4.479942 -0.209669 2 6 0 -0.427263 3.191291 -0.264406 3 6 0 0.424785 1.913208 -0.200841 4 6 0 -0.427263 0.641948 -0.293218 5 6 0 0.427263 -0.641948 -0.293218 6 6 0 -0.424785 -1.913208 -0.200841 7 6 0 0.427263 -3.191291 -0.264406 8 6 0 -0.395528 -4.479942 -0.209669 9 1 0 0.249324 -5.364863 -0.232264 10 1 0 -0.924888 -4.583166 0.703125 11 1 0 -1.143364 -4.537760 -1.061297 12 1 0 0.927626 -3.160852 -1.305920 13 1 0 1.195291 -3.172390 0.441319 14 8 0 -1.163796 -1.858746 1.000022 15 1 0 -1.819005 -2.571162 0.995664 16 1 0 -1.155854 -1.908740 -1.077197 17 1 0 1.018155 -0.683965 -1.213444 18 1 0 1.091238 -0.635405 0.558648 19 1 0 -1.091238 0.635405 0.558648 20 1 0 -1.018155 0.683965 -1.213444 21 1 0 1.155854 1.908740 -1.077197 22 8 0 1.163796 1.858746 1.000022 23 1 0 1.819005 2.571162 0.995664 24 1 0 -1.195291 3.172390 0.441319 25 1 0 -0.927626 3.160852 -1.305920 26 1 0 -0.249324 5.364863 -0.232264 27 1 0 0.924888 4.583166 0.703125 28 1 0 1.143364 4.537760 -1.061297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0299273 0.4203351 0.4135003 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted cartesian basis functions of B symmetry. There are 93 symmetry adapted basis functions of A symmetry. There are 93 symmetry adapted basis functions of B symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 565.3522671782 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 186 RedAO= T EigKep= 1.70D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/385889/Gau-14201.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000367 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -466.113876821 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003457411 -0.026787441 -0.001123147 2 6 0.014262590 -0.071143116 -0.006706174 3 6 0.004981740 -0.020620538 -0.005864082 4 6 0.013556957 -0.002606722 -0.009047159 5 6 -0.013721782 -0.000795477 0.009138767 6 6 -0.006935053 -0.019698181 0.006949712 7 6 -0.021050602 -0.068969577 0.010478876 8 6 0.000856570 -0.026897033 0.002568666 9 1 0.000474905 -0.006716354 -0.000158359 10 1 -0.013171772 0.023669384 0.006634638 11 1 0.013848738 0.015047163 -0.009123884 12 1 -0.004354326 0.027675796 0.005274588 13 1 0.022697905 0.027956831 -0.015454450 14 8 -0.006055717 0.013162320 -0.002145072 15 1 0.000647896 -0.001060548 0.000123265 16 1 0.013399166 0.011304875 -0.005485468 17 1 0.003150213 -0.000402621 -0.000928194 18 1 0.006095316 0.005951763 -0.006803044 19 1 -0.005474175 0.006869333 0.006457820 20 1 -0.003171948 -0.000046021 0.000940274 21 1 -0.012230178 0.012824446 0.004835757 22 8 0.007304396 0.012611896 0.001451070 23 1 -0.000747631 -0.000998084 -0.000067834 24 1 -0.019850944 0.030807841 0.013872141 25 1 0.006993624 0.026802477 -0.006741481 26 1 -0.001121050 -0.006620837 0.000517479 27 1 0.015379262 0.021895851 -0.007861536 28 1 -0.012306689 0.016782575 0.008266830 ------------------------------------------------------------------- Cartesian Forces: Max 0.071143116 RMS 0.016296067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038963886 RMS 0.007744678 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.47D-02 DEPred=-4.51D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4669D-01 Trust test= 9.92D-01 RLast= 3.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00287 0.00287 0.00306 0.00306 Eigenvalues --- 0.00356 0.00356 0.01736 0.01736 0.03246 Eigenvalues --- 0.03255 0.03580 0.03581 0.04282 0.04284 Eigenvalues --- 0.04796 0.04808 0.04834 0.04840 0.04951 Eigenvalues --- 0.04953 0.05226 0.05227 0.05495 0.05530 Eigenvalues --- 0.07400 0.07403 0.08160 0.08161 0.08465 Eigenvalues --- 0.08467 0.12080 0.12085 0.12409 0.12413 Eigenvalues --- 0.15974 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16764 0.16849 Eigenvalues --- 0.19940 0.19945 0.21947 0.21958 0.21983 Eigenvalues --- 0.22017 0.22565 0.24248 0.26026 0.26417 Eigenvalues --- 0.26689 0.26825 0.27780 0.28855 0.28860 Eigenvalues --- 0.28987 0.28988 0.29334 0.29342 0.34482 Eigenvalues --- 0.34489 0.34553 0.34564 0.38298 0.38378 Eigenvalues --- 0.45190 0.45537 0.46181 0.46183 0.50923 Eigenvalues --- 0.53569 0.53632 0.54723 RFO step: Lambda=-9.89744515D-03 EMin= 2.29992252D-03 Quartic linear search produced a step of 1.03233. Iteration 1 RMS(Cart)= 0.03350190 RMS(Int)= 0.00282400 Iteration 2 RMS(Cart)= 0.00270909 RMS(Int)= 0.00073186 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00073182 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073182 ClnCor: largest displacement from symmetrization is 6.96D-07 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89110 0.00026 -0.00208 0.00516 0.00308 2.89418 R2 2.06960 0.00076 0.00450 -0.00299 0.00151 2.07111 R3 2.00353 0.02745 0.08875 -0.02027 0.06848 2.07200 R4 2.14454 -0.02233 -0.08238 -0.02575 -0.10814 2.03641 R5 2.90522 0.00006 0.00223 -0.00330 -0.00107 2.90415 R6 1.97137 0.03896 0.11863 -0.03399 0.08465 2.05602 R7 2.18428 -0.02811 -0.09735 -0.05877 -0.15612 2.02816 R8 2.89728 -0.00073 -0.00313 0.00026 -0.00286 2.89442 R9 2.15668 -0.01799 -0.06002 -0.02972 -0.08973 2.06694 R10 2.66657 0.01244 0.02817 0.00881 0.03698 2.70355 R11 2.91447 -0.00336 -0.01208 -0.00339 -0.01547 2.89900 R12 2.04106 0.01028 0.03584 -0.00475 0.03109 2.07215 R13 2.06814 0.00193 0.00439 0.00385 0.00824 2.07638 R14 2.89728 -0.00073 -0.00313 0.00026 -0.00286 2.89442 R15 2.06814 0.00193 0.00439 0.00385 0.00824 2.07638 R16 2.04106 0.01028 0.03584 -0.00475 0.03109 2.07215 R17 2.90522 0.00006 0.00223 -0.00330 -0.00107 2.90415 R18 2.66657 0.01244 0.02817 0.00881 0.03698 2.70355 R19 2.15668 -0.01799 -0.06002 -0.02972 -0.08973 2.06694 R20 2.89110 0.00026 -0.00208 0.00516 0.00308 2.89418 R21 2.18428 -0.02811 -0.09735 -0.05877 -0.15612 2.02816 R22 1.97137 0.03896 0.11863 -0.03399 0.08465 2.05602 R23 2.06960 0.00076 0.00450 -0.00299 0.00151 2.07111 R24 2.00353 0.02745 0.08875 -0.02027 0.06848 2.07200 R25 2.14454 -0.02233 -0.08238 -0.02575 -0.10814 2.03641 R26 1.82909 -0.00002 -0.00165 0.00249 0.00084 1.82993 R27 1.82909 -0.00002 -0.00165 0.00249 0.00084 1.82993 A1 1.94249 -0.00049 -0.00152 0.00167 -0.00020 1.94229 A2 1.96203 -0.00258 -0.00881 -0.00117 -0.01021 1.95182 A3 1.95031 -0.00016 -0.00541 -0.01037 -0.01618 1.93413 A4 1.80604 0.00474 0.02979 0.03761 0.06722 1.87326 A5 1.90854 -0.00188 -0.01346 -0.02181 -0.03577 1.87277 A6 1.88820 0.00069 0.00178 -0.00346 -0.00194 1.88627 A7 1.98308 0.00109 0.00468 -0.00124 0.00023 1.98331 A8 1.96817 -0.00172 -0.01010 -0.04377 -0.05587 1.91230 A9 1.86213 0.00083 0.00542 0.04541 0.04890 1.91103 A10 1.94443 -0.00207 -0.01255 -0.04062 -0.05509 1.88934 A11 1.82893 0.00257 0.01863 0.05067 0.06780 1.89673 A12 1.86543 -0.00026 -0.00290 0.00257 0.00207 1.86750 A13 1.95932 0.00012 -0.00041 -0.00641 -0.00678 1.95255 A14 1.90343 -0.00298 -0.01749 -0.01388 -0.03148 1.87195 A15 1.93642 0.00350 0.01994 0.00085 0.02068 1.95709 A16 1.88229 0.00193 0.00830 0.00749 0.01570 1.89799 A17 1.88633 -0.00406 -0.02316 -0.00296 -0.02595 1.86038 A18 1.89426 0.00154 0.01306 0.01608 0.02946 1.92372 A19 1.96312 0.00142 0.00421 0.01436 0.01832 1.98144 A20 1.87459 0.00219 0.01507 0.01814 0.03320 1.90778 A21 1.89535 -0.00148 -0.00749 -0.00499 -0.01239 1.88295 A22 1.91300 -0.00180 -0.00917 -0.00189 -0.01175 1.90125 A23 1.90828 0.00081 0.00439 0.00135 0.00574 1.91401 A24 1.90869 -0.00118 -0.00725 -0.02815 -0.03530 1.87339 A25 1.96312 0.00142 0.00421 0.01436 0.01832 1.98144 A26 1.90828 0.00081 0.00439 0.00135 0.00574 1.91401 A27 1.91300 -0.00180 -0.00917 -0.00189 -0.01175 1.90125 A28 1.89535 -0.00148 -0.00749 -0.00499 -0.01239 1.88295 A29 1.87459 0.00219 0.01507 0.01814 0.03320 1.90778 A30 1.90869 -0.00118 -0.00725 -0.02815 -0.03530 1.87339 A31 1.95932 0.00012 -0.00041 -0.00641 -0.00678 1.95255 A32 1.88633 -0.00406 -0.02316 -0.00296 -0.02595 1.86038 A33 1.88229 0.00193 0.00830 0.00749 0.01570 1.89799 A34 1.93642 0.00350 0.01994 0.00085 0.02068 1.95709 A35 1.90343 -0.00298 -0.01749 -0.01388 -0.03148 1.87195 A36 1.89426 0.00154 0.01306 0.01608 0.02946 1.92372 A37 1.98308 0.00109 0.00468 -0.00124 0.00023 1.98331 A38 1.82893 0.00257 0.01863 0.05067 0.06780 1.89673 A39 1.94443 -0.00207 -0.01255 -0.04062 -0.05509 1.88934 A40 1.86213 0.00083 0.00542 0.04541 0.04890 1.91103 A41 1.96817 -0.00172 -0.01010 -0.04377 -0.05587 1.91230 A42 1.86543 -0.00026 -0.00290 0.00257 0.00207 1.86750 A43 1.94249 -0.00049 -0.00152 0.00167 -0.00020 1.94229 A44 1.96203 -0.00258 -0.00881 -0.00117 -0.01021 1.95182 A45 1.95031 -0.00016 -0.00541 -0.01037 -0.01618 1.93413 A46 1.80604 0.00474 0.02979 0.03761 0.06722 1.87326 A47 1.90854 -0.00188 -0.01346 -0.02181 -0.03577 1.87277 A48 1.88820 0.00069 0.00178 -0.00346 -0.00194 1.88627 A49 1.89893 -0.00226 -0.00971 -0.00895 -0.01866 1.88027 A50 1.89893 -0.00226 -0.00971 -0.00895 -0.01866 1.88027 D1 -3.11686 0.00005 -0.00255 0.01388 0.01128 -3.10559 D2 -0.88292 -0.00342 -0.02511 -0.08264 -0.10695 -0.98987 D3 1.15985 -0.00417 -0.03080 -0.07528 -0.10656 1.05328 D4 -1.10001 0.00404 0.02821 0.06129 0.08934 -1.01067 D5 1.13393 0.00058 0.00565 -0.03523 -0.02889 1.10505 D6 -3.10649 -0.00017 -0.00004 -0.02787 -0.02850 -3.13499 D7 1.02703 0.00295 0.02004 0.04832 0.06815 1.09518 D8 -3.02221 -0.00051 -0.00252 -0.04820 -0.05007 -3.07228 D9 -0.97945 -0.00127 -0.00822 -0.04084 -0.04969 -1.02914 D10 -3.11661 -0.00309 -0.01801 -0.05080 -0.06901 3.09756 D11 -1.03168 -0.00259 -0.01959 -0.05470 -0.07412 -1.10580 D12 1.05389 -0.00044 -0.00220 -0.04315 -0.04549 1.00840 D13 0.92044 0.00017 0.00315 0.04639 0.04860 0.96905 D14 3.00538 0.00068 0.00157 0.04249 0.04350 3.04887 D15 -1.19224 0.00283 0.01897 0.05404 0.07213 -1.12011 D16 -1.09054 0.00003 0.00199 0.03447 0.03717 -1.05337 D17 0.99439 0.00054 0.00041 0.03057 0.03206 1.02645 D18 3.07996 0.00269 0.01781 0.04211 0.06069 3.14065 D19 3.09705 -0.00116 -0.00815 -0.01959 -0.02814 3.06891 D20 -1.07980 -0.00107 -0.00703 -0.00109 -0.00799 -1.08779 D21 0.98257 -0.00207 -0.01127 -0.02710 -0.03855 0.94402 D22 0.99981 0.00119 0.00830 -0.00340 0.00472 1.00453 D23 3.10615 0.00128 0.00942 0.01510 0.02487 3.13102 D24 -1.11467 0.00029 0.00519 -0.01091 -0.00570 -1.12036 D25 -1.04489 0.00050 0.00062 -0.02475 -0.02430 -1.06919 D26 1.06144 0.00058 0.00174 -0.00625 -0.00415 1.05730 D27 3.12381 -0.00041 -0.00249 -0.03226 -0.03471 3.08910 D28 -1.16112 0.00018 -0.00014 0.00537 0.00478 -1.15634 D29 2.96689 0.00052 0.00289 0.01484 0.01771 2.98461 D30 0.92993 -0.00039 -0.00161 -0.00101 -0.00216 0.92777 D31 3.01109 0.00218 0.01473 0.05092 0.06542 3.07651 D32 -1.16503 0.00178 0.01104 0.05493 0.06585 -1.09919 D33 0.92698 -0.00027 -0.00076 0.02015 0.01941 0.94639 D34 0.92698 -0.00027 -0.00076 0.02015 0.01941 0.94639 D35 3.03405 -0.00066 -0.00445 0.02417 0.01983 3.05388 D36 -1.15712 -0.00271 -0.01625 -0.01061 -0.02661 -1.18373 D37 -1.16503 0.00178 0.01104 0.05493 0.06585 -1.09919 D38 0.94203 0.00139 0.00734 0.05895 0.06627 1.00830 D39 3.03405 -0.00066 -0.00445 0.02417 0.01983 3.05388 D40 3.09705 -0.00116 -0.00815 -0.01959 -0.02814 3.06891 D41 -1.04489 0.00050 0.00062 -0.02475 -0.02430 -1.06919 D42 0.99981 0.00119 0.00830 -0.00340 0.00472 1.00453 D43 0.98257 -0.00207 -0.01127 -0.02710 -0.03855 0.94402 D44 3.12381 -0.00041 -0.00249 -0.03226 -0.03471 3.08910 D45 -1.11467 0.00029 0.00519 -0.01091 -0.00570 -1.12036 D46 -1.07980 -0.00107 -0.00703 -0.00109 -0.00799 -1.08779 D47 1.06144 0.00058 0.00174 -0.00625 -0.00415 1.05730 D48 3.10615 0.00128 0.00942 0.01510 0.02487 3.13102 D49 -3.11661 -0.00309 -0.01801 -0.05080 -0.06901 3.09756 D50 -1.09054 0.00003 0.00199 0.03447 0.03717 -1.05337 D51 0.92044 0.00017 0.00315 0.04639 0.04860 0.96905 D52 1.05389 -0.00044 -0.00220 -0.04315 -0.04549 1.00840 D53 3.07996 0.00269 0.01781 0.04211 0.06069 3.14065 D54 -1.19224 0.00283 0.01897 0.05404 0.07213 -1.12011 D55 -1.03168 -0.00259 -0.01959 -0.05470 -0.07412 -1.10580 D56 0.99439 0.00054 0.00041 0.03057 0.03206 1.02645 D57 3.00538 0.00068 0.00157 0.04249 0.04350 3.04887 D58 2.96689 0.00052 0.00289 0.01484 0.01771 2.98461 D59 -1.16112 0.00018 -0.00014 0.00537 0.00478 -1.15634 D60 0.92993 -0.00039 -0.00161 -0.00101 -0.00216 0.92777 D61 -3.11686 0.00005 -0.00255 0.01388 0.01128 -3.10559 D62 -1.10001 0.00404 0.02821 0.06129 0.08934 -1.01067 D63 1.02703 0.00295 0.02004 0.04832 0.06815 1.09518 D64 1.15985 -0.00417 -0.03080 -0.07528 -0.10656 1.05328 D65 -3.10649 -0.00017 -0.00004 -0.02787 -0.02850 -3.13499 D66 -0.97945 -0.00127 -0.00822 -0.04084 -0.04969 -1.02914 D67 -0.88292 -0.00342 -0.02511 -0.08264 -0.10695 -0.98987 D68 1.13393 0.00058 0.00565 -0.03523 -0.02889 1.10505 D69 -3.02221 -0.00051 -0.00252 -0.04820 -0.05007 -3.07228 Item Value Threshold Converged? Maximum Force 0.038964 0.000450 NO RMS Force 0.007745 0.000300 NO Maximum Displacement 0.126689 0.001800 NO RMS Displacement 0.033473 0.001200 NO Predicted change in Energy=-1.593030D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005800 -0.032004 -0.003706 2 6 0 0.013782 -0.094977 1.526409 3 6 0 1.427315 -0.042213 2.127184 4 6 0 1.396954 -0.045270 3.658540 5 6 0 2.790234 -0.095536 4.298588 6 6 0 2.764293 -0.007350 5.827487 7 6 0 4.167676 -0.164080 6.433903 8 6 0 4.197230 -0.021236 7.958476 9 1 0 5.219128 -0.103222 8.346013 10 1 0 3.800837 0.947512 8.285000 11 1 0 3.613574 -0.796449 8.427150 12 1 0 4.556469 -1.125243 6.156629 13 1 0 4.818221 0.583707 5.985189 14 8 0 2.173847 1.254225 6.153965 15 1 0 2.017589 1.268257 7.109532 16 1 0 2.149738 -0.824332 6.216347 17 1 0 3.290004 -1.034512 4.023173 18 1 0 3.395565 0.726457 3.898226 19 1 0 0.874899 0.851656 4.012618 20 1 0 0.809537 -0.915432 3.982668 21 1 0 1.959065 -0.934431 1.784346 22 8 0 2.136013 1.137071 1.734983 23 1 0 2.290410 1.084621 0.780450 24 1 0 -0.560317 0.735160 1.932635 25 1 0 -0.465315 -0.997811 1.853873 26 1 0 -1.031844 -0.035582 -0.388940 27 1 0 0.481466 0.874990 -0.380736 28 1 0 0.499022 -0.884009 -0.428566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531536 0.000000 3 C 2.567999 1.536811 0.000000 4 C 3.921727 2.541970 1.531659 0.000000 5 C 5.131430 3.923475 2.564252 1.534086 0.000000 6 C 6.455760 5.106100 3.934586 2.564252 1.531659 7 C 7.673210 6.429860 5.106100 3.923475 2.541970 8 C 9.003440 7.673210 6.455760 5.131430 3.921727 9 H 9.850013 8.579201 7.283914 6.048536 4.720301 10 H 9.173472 7.817104 6.673219 5.307392 4.242729 11 H 9.206714 7.814780 6.711049 5.311998 4.267809 12 H 7.743333 6.567830 5.215457 4.170052 2.762644 13 H 7.714736 6.589686 5.174382 4.184971 2.723734 14 O 6.657489 5.282092 4.295698 2.918801 2.375755 15 H 7.508857 6.086453 5.185513 3.744314 3.218434 16 H 6.630474 5.204784 4.225501 2.777768 2.149227 17 H 5.299349 4.224948 2.837084 2.166840 1.098772 18 H 5.231599 4.211499 2.757073 2.155797 1.096535 19 H 4.205632 2.796224 2.158477 1.096535 2.155797 20 H 4.163700 2.709166 2.141724 1.098772 2.166840 21 H 2.805745 2.134324 1.093778 2.149227 2.777768 22 O 2.996188 2.462785 1.430659 2.375755 2.918801 23 H 2.671018 2.670382 1.956624 3.218434 3.744314 24 H 2.155330 1.087997 2.143091 2.723734 4.184971 25 H 2.143487 1.073255 2.137736 2.762644 4.170052 26 H 1.095984 2.182985 3.518293 4.720301 6.048536 27 H 1.096457 2.190152 2.832941 4.242729 5.307392 28 H 1.077620 2.163321 2.846438 4.267809 5.311998 6 7 8 9 10 6 C 0.000000 7 C 1.536811 0.000000 8 C 2.567999 1.531536 0.000000 9 H 3.518293 2.182985 1.095984 0.000000 10 H 2.832941 2.190152 1.096457 1.766158 0.000000 11 H 2.846438 2.163321 1.077620 1.750700 1.759737 12 H 2.137736 1.073255 2.143487 2.505404 3.065494 13 H 2.143091 1.087997 2.155330 2.491202 2.540974 14 O 1.430659 2.462785 2.996188 3.990172 2.698607 15 H 1.956624 2.670382 2.671018 3.695902 2.159763 16 H 1.093778 2.134324 2.805745 3.804817 3.185104 17 H 2.141724 2.709166 4.163700 4.824497 4.727847 18 H 2.158477 2.796224 4.205632 4.878172 4.410997 19 H 2.757073 4.211499 5.231599 6.209866 5.179146 20 H 2.837084 4.224948 5.299349 6.256434 5.561340 21 H 4.225501 5.204784 6.630474 7.373899 7.013724 22 O 4.295698 5.282092 6.657489 7.399301 6.760939 23 H 5.185513 6.086453 7.508857 8.199153 7.656269 24 H 5.174382 6.589686 7.714736 8.673886 7.708262 25 H 5.215457 6.567830 7.743333 8.675314 7.958877 26 H 7.283914 8.579201 9.850013 10.741444 9.977900 27 H 6.673219 7.817104 9.173472 9.977900 9.280003 28 H 6.711049 7.814780 9.206714 9.994112 9.496456 11 12 13 14 15 11 H 0.000000 12 H 2.480408 0.000000 13 H 3.052733 1.737359 0.000000 14 O 3.383112 3.367308 2.733275 0.000000 15 H 2.923405 3.617012 3.094559 0.968360 0.000000 16 H 2.651650 2.426205 3.026022 2.079632 2.279072 17 H 4.422261 2.482700 2.967084 3.320301 4.055539 18 H 4.783087 3.142750 2.529772 2.619063 3.536219 19 H 5.450201 4.696688 4.417310 2.536671 3.327187 20 H 5.256444 4.337007 4.725152 3.359060 4.000645 21 H 6.847137 5.089182 5.303452 4.891821 5.763060 22 O 7.120871 5.525182 5.056156 4.420697 5.377454 23 H 7.985062 6.238736 5.807758 5.377454 6.337620 24 H 7.870574 6.890916 6.736083 5.056156 5.807758 25 H 7.738596 6.614247 6.890916 5.525182 6.238736 26 H 9.994112 8.675314 8.673886 7.399301 8.199153 27 H 9.496456 7.958877 7.708262 6.760939 7.656269 28 H 9.387855 7.738596 7.870574 7.120871 7.985062 16 17 18 19 20 16 H 0.000000 17 H 2.480805 0.000000 18 H 3.054622 1.768550 0.000000 19 H 3.048044 3.064388 2.526364 0.000000 20 H 2.606484 2.483655 3.064388 1.768550 0.000000 21 H 4.437466 2.606484 3.048044 3.054622 2.480805 22 O 4.891821 3.359060 2.536671 2.619063 3.320301 23 H 5.763060 4.000645 3.327187 3.536219 4.055539 24 H 5.303452 4.725152 4.417310 2.529772 2.967084 25 H 5.089182 4.337007 4.696688 3.142750 2.482700 26 H 7.373899 6.256434 6.209866 4.878172 4.824497 27 H 7.013724 5.561340 5.179146 4.410997 4.727847 28 H 6.847137 5.256444 5.450201 4.783087 4.422261 21 22 23 24 25 21 H 0.000000 22 O 2.079632 0.000000 23 H 2.279072 0.968360 0.000000 24 H 3.026022 2.733275 3.094559 0.000000 25 H 2.426205 3.367308 3.617012 1.737359 0.000000 26 H 3.804817 3.990172 3.695902 2.491202 2.505404 27 H 3.185104 2.698607 2.159763 2.540974 3.065494 28 H 2.651650 3.383112 2.923405 3.052733 2.480408 26 27 28 26 H 0.000000 27 H 1.766158 0.000000 28 H 1.750700 1.759737 0.000000 Stoichiometry C8H18O2 Framework group C2[X(C8H18O2)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341436 4.488753 -0.216412 2 6 0 -0.452225 3.182965 -0.319478 3 6 0 0.419919 1.921955 -0.214570 4 6 0 -0.419919 0.641890 -0.260262 5 6 0 0.419919 -0.641890 -0.260262 6 6 0 -0.419919 -1.921955 -0.214570 7 6 0 0.452225 -3.182965 -0.319478 8 6 0 -0.341436 -4.488753 -0.216412 9 1 0 0.320589 -5.361145 -0.259259 10 1 0 -0.903591 -4.551169 0.722899 11 1 0 -1.041064 -4.577023 -1.031269 12 1 0 0.981348 -3.158168 -1.252907 13 1 0 1.199280 -3.147289 0.470695 14 8 0 -1.162222 -1.880128 1.007732 15 1 0 -1.803201 -2.605729 0.988494 16 1 0 -1.100908 -1.926338 -1.070482 17 1 0 1.040612 -0.677689 -1.166219 18 1 0 1.098952 -0.622844 0.600517 19 1 0 -1.098952 0.622844 0.600517 20 1 0 -1.040612 0.677689 -1.166219 21 1 0 1.100908 1.926338 -1.070482 22 8 0 1.162222 1.880128 1.007732 23 1 0 1.803201 2.605729 0.988494 24 1 0 -1.199280 3.147289 0.470695 25 1 0 -0.981348 3.158168 -1.252907 26 1 0 -0.320589 5.361145 -0.259259 27 1 0 0.903591 4.551169 0.722899 28 1 0 1.041064 4.577023 -1.031269 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9940314 0.4193015 0.4125300 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted cartesian basis functions of B symmetry. There are 93 symmetry adapted basis functions of A symmetry. There are 93 symmetry adapted basis functions of B symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 565.1288154889 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 186 RedAO= T EigKep= 1.73D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/385889/Gau-14201.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 -0.005100 Ang= -0.58 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -466.128243784 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005931402 0.007153939 0.004139023 2 6 0.009141997 0.013633443 -0.006593110 3 6 -0.004671600 0.003707616 0.004911557 4 6 0.000669518 -0.000703142 -0.000228441 5 6 -0.000733712 -0.000621897 0.000264119 6 6 0.004995107 0.002969955 -0.005091358 7 6 -0.007765118 0.014786988 0.005827856 8 6 0.006583926 0.006314949 -0.004501689 9 1 -0.000207462 0.000674256 -0.000298158 10 1 0.001015631 0.000634620 -0.000377277 11 1 -0.007729747 -0.009374478 0.006747238 12 1 0.005791745 -0.015228747 -0.004423918 13 1 0.003945776 0.004788317 -0.002675710 14 8 0.000486379 -0.000756291 0.000969001 15 1 -0.000401888 0.000340764 0.000370843 16 1 -0.006655535 -0.004152685 0.002424484 17 1 0.000770902 -0.000007595 -0.000846963 18 1 -0.000013468 -0.000382763 0.001217505 19 1 -0.000026736 -0.000447084 -0.001195160 20 1 -0.000765825 0.000112389 0.000844142 21 1 0.006216946 -0.004900316 -0.002180721 22 8 -0.000559679 -0.000756699 -0.000928262 23 1 0.000431960 0.000279946 -0.000387557 24 1 -0.003457815 0.005283788 0.002404507 25 1 -0.007224184 -0.014338492 0.005220052 26 1 0.000272398 0.000666093 0.000262067 27 1 -0.000948595 0.000749094 0.000340019 28 1 0.006770479 -0.010425967 -0.006214088 ------------------------------------------------------------------- Cartesian Forces: Max 0.015228747 RMS 0.005060641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016878271 RMS 0.002897371 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.44D-02 DEPred=-1.59D-02 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-01 DXNew= 8.4853D-01 1.7465D+00 Trust test= 9.02D-01 RLast= 5.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00286 0.00287 0.00306 0.00306 Eigenvalues --- 0.00356 0.00356 0.01736 0.01737 0.03402 Eigenvalues --- 0.03406 0.03420 0.03428 0.04400 0.04405 Eigenvalues --- 0.04737 0.04767 0.04795 0.04796 0.04843 Eigenvalues --- 0.04860 0.05404 0.05419 0.05514 0.05516 Eigenvalues --- 0.07267 0.07285 0.08401 0.08403 0.08456 Eigenvalues --- 0.08458 0.12263 0.12263 0.12297 0.12300 Eigenvalues --- 0.15823 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16579 0.16667 Eigenvalues --- 0.19942 0.19954 0.21948 0.21949 0.21952 Eigenvalues --- 0.21958 0.24248 0.25152 0.26417 0.26563 Eigenvalues --- 0.26825 0.27754 0.28758 0.28855 0.28936 Eigenvalues --- 0.28987 0.29190 0.29334 0.30610 0.34482 Eigenvalues --- 0.34494 0.34538 0.34564 0.38203 0.38298 Eigenvalues --- 0.43523 0.45190 0.46181 0.46199 0.50057 Eigenvalues --- 0.50923 0.53632 0.53662 RFO step: Lambda=-2.43305752D-03 EMin= 2.30045755D-03 Quartic linear search produced a step of -0.19500. Iteration 1 RMS(Cart)= 0.05167564 RMS(Int)= 0.00088064 Iteration 2 RMS(Cart)= 0.00130831 RMS(Int)= 0.00013538 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00013538 ClnCor: largest displacement from symmetrization is 7.92D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89418 0.00140 -0.00060 0.00430 0.00370 2.89788 R2 2.07111 -0.00035 -0.00029 -0.00044 -0.00074 2.07037 R3 2.07200 0.00008 -0.01335 0.01404 0.00068 2.07269 R4 2.03641 0.01387 0.02109 0.02006 0.04114 2.07755 R5 2.90415 0.00134 0.00021 0.00354 0.00374 2.90790 R6 2.05602 0.00675 -0.01651 0.02778 0.01128 2.06729 R7 2.02816 0.01688 0.03044 0.02428 0.05472 2.08288 R8 2.89442 -0.00096 0.00056 -0.00322 -0.00266 2.89175 R9 2.06694 0.00770 0.01750 0.00508 0.02258 2.08952 R10 2.70355 -0.00009 -0.00721 0.00695 -0.00026 2.70329 R11 2.89900 -0.00010 0.00302 -0.00338 -0.00036 2.89864 R12 2.07215 -0.00074 -0.00606 0.00475 -0.00131 2.07084 R13 2.07638 0.00057 -0.00161 0.00288 0.00128 2.07765 R14 2.89442 -0.00096 0.00056 -0.00322 -0.00266 2.89175 R15 2.07638 0.00057 -0.00161 0.00288 0.00128 2.07765 R16 2.07215 -0.00074 -0.00606 0.00475 -0.00131 2.07084 R17 2.90415 0.00134 0.00021 0.00354 0.00374 2.90790 R18 2.70355 -0.00009 -0.00721 0.00695 -0.00026 2.70329 R19 2.06694 0.00770 0.01750 0.00508 0.02258 2.08952 R20 2.89418 0.00140 -0.00060 0.00430 0.00370 2.89788 R21 2.02816 0.01688 0.03044 0.02428 0.05472 2.08288 R22 2.05602 0.00675 -0.01651 0.02778 0.01128 2.06729 R23 2.07111 -0.00035 -0.00029 -0.00044 -0.00074 2.07037 R24 2.07200 0.00008 -0.01335 0.01404 0.00068 2.07269 R25 2.03641 0.01387 0.02109 0.02006 0.04114 2.07755 R26 1.82993 0.00044 -0.00016 0.00077 0.00060 1.83054 R27 1.82993 0.00044 -0.00016 0.00077 0.00060 1.83054 A1 1.94229 -0.00039 0.00004 -0.00289 -0.00282 1.93947 A2 1.95182 -0.00088 0.00199 -0.00782 -0.00580 1.94602 A3 1.93413 0.00159 0.00315 0.00686 0.01008 1.94421 A4 1.87326 -0.00021 -0.01311 0.00826 -0.00486 1.86841 A5 1.87277 -0.00007 0.00698 -0.00514 0.00191 1.87468 A6 1.88627 -0.00007 0.00038 0.00094 0.00137 1.88763 A7 1.98331 0.00069 -0.00004 0.00320 0.00375 1.98706 A8 1.91230 -0.00009 0.01090 -0.01161 -0.00033 1.91197 A9 1.91103 -0.00026 -0.00954 0.00842 -0.00076 1.91027 A10 1.88934 0.00010 0.01074 -0.01046 0.00066 1.89000 A11 1.89673 -0.00069 -0.01322 0.00957 -0.00338 1.89335 A12 1.86750 0.00022 -0.00040 0.00070 -0.00015 1.86735 A13 1.95255 -0.00075 0.00132 -0.00276 -0.00144 1.95110 A14 1.87195 0.00190 0.00614 0.00970 0.01585 1.88780 A15 1.95709 -0.00106 -0.00403 -0.00185 -0.00586 1.95124 A16 1.89799 -0.00060 -0.00306 0.00160 -0.00147 1.89652 A17 1.86038 0.00148 0.00506 -0.00180 0.00323 1.86361 A18 1.92372 -0.00104 -0.00575 -0.00507 -0.01084 1.91288 A19 1.98144 -0.00015 -0.00357 0.00408 0.00055 1.98198 A20 1.90778 -0.00072 -0.00647 0.00099 -0.00548 1.90231 A21 1.88295 0.00047 0.00242 0.00131 0.00371 1.88666 A22 1.90125 0.00067 0.00229 0.00139 0.00380 1.90506 A23 1.91401 -0.00007 -0.00112 0.00285 0.00172 1.91574 A24 1.87339 -0.00022 0.00688 -0.01157 -0.00471 1.86868 A25 1.98144 -0.00015 -0.00357 0.00408 0.00055 1.98198 A26 1.91401 -0.00007 -0.00112 0.00285 0.00172 1.91574 A27 1.90125 0.00067 0.00229 0.00139 0.00380 1.90506 A28 1.88295 0.00047 0.00242 0.00131 0.00371 1.88666 A29 1.90778 -0.00072 -0.00647 0.00099 -0.00548 1.90231 A30 1.87339 -0.00022 0.00688 -0.01157 -0.00471 1.86868 A31 1.95255 -0.00075 0.00132 -0.00276 -0.00144 1.95110 A32 1.86038 0.00148 0.00506 -0.00180 0.00323 1.86361 A33 1.89799 -0.00060 -0.00306 0.00160 -0.00147 1.89652 A34 1.95709 -0.00106 -0.00403 -0.00185 -0.00586 1.95124 A35 1.87195 0.00190 0.00614 0.00970 0.01585 1.88780 A36 1.92372 -0.00104 -0.00575 -0.00507 -0.01084 1.91288 A37 1.98331 0.00069 -0.00004 0.00320 0.00375 1.98706 A38 1.89673 -0.00069 -0.01322 0.00957 -0.00338 1.89335 A39 1.88934 0.00010 0.01074 -0.01046 0.00066 1.89000 A40 1.91103 -0.00026 -0.00954 0.00842 -0.00076 1.91027 A41 1.91230 -0.00009 0.01090 -0.01161 -0.00033 1.91197 A42 1.86750 0.00022 -0.00040 0.00070 -0.00015 1.86735 A43 1.94229 -0.00039 0.00004 -0.00289 -0.00282 1.93947 A44 1.95182 -0.00088 0.00199 -0.00782 -0.00580 1.94602 A45 1.93413 0.00159 0.00315 0.00686 0.01008 1.94421 A46 1.87326 -0.00021 -0.01311 0.00826 -0.00486 1.86841 A47 1.87277 -0.00007 0.00698 -0.00514 0.00191 1.87468 A48 1.88627 -0.00007 0.00038 0.00094 0.00137 1.88763 A49 1.88027 0.00081 0.00364 0.00016 0.00379 1.88407 A50 1.88027 0.00081 0.00364 0.00016 0.00379 1.88407 D1 -3.10559 0.00001 -0.00220 -0.03371 -0.03590 -3.14148 D2 -0.98987 0.00055 0.02085 -0.05343 -0.03273 -1.02260 D3 1.05328 0.00062 0.02078 -0.05442 -0.03355 1.01973 D4 -1.01067 -0.00111 -0.01742 -0.03050 -0.04788 -1.05855 D5 1.10505 -0.00058 0.00563 -0.05022 -0.04471 1.06033 D6 -3.13499 -0.00051 0.00556 -0.05121 -0.04553 3.10266 D7 1.09518 -0.00070 -0.01329 -0.02988 -0.04313 1.05205 D8 -3.07228 -0.00016 0.00976 -0.04960 -0.03996 -3.11225 D9 -1.02914 -0.00009 0.00969 -0.05059 -0.04079 -1.06992 D10 3.09756 0.00063 0.01346 0.01588 0.02936 3.12692 D11 -1.10580 0.00066 0.01445 0.02238 0.03683 -1.06897 D12 1.00840 -0.00002 0.00887 0.02140 0.03027 1.03867 D13 0.96905 0.00021 -0.00948 0.03613 0.02682 0.99586 D14 3.04887 0.00024 -0.00848 0.04263 0.03428 3.08316 D15 -1.12011 -0.00043 -0.01407 0.04165 0.02773 -1.09239 D16 -1.05337 0.00026 -0.00725 0.03583 0.02844 -1.02494 D17 1.02645 0.00029 -0.00625 0.04233 0.03591 1.06236 D18 3.14065 -0.00039 -0.01183 0.04135 0.02935 -3.11318 D19 3.06891 0.00070 0.00549 -0.00833 -0.00278 3.06613 D20 -1.08779 0.00094 0.00156 -0.00304 -0.00151 -1.08930 D21 0.94402 0.00055 0.00752 -0.01552 -0.00798 0.93604 D22 1.00453 -0.00081 -0.00092 -0.01967 -0.02055 0.98398 D23 3.13102 -0.00057 -0.00485 -0.01438 -0.01928 3.11174 D24 -1.12036 -0.00096 0.00111 -0.02686 -0.02575 -1.14611 D25 -1.06919 -0.00008 0.00474 -0.01353 -0.00877 -1.07796 D26 1.05730 0.00016 0.00081 -0.00824 -0.00750 1.04980 D27 3.08910 -0.00023 0.00677 -0.02072 -0.01397 3.07514 D28 -1.15634 -0.00063 -0.00093 -0.00652 -0.00742 -1.16376 D29 2.98461 -0.00005 -0.00345 -0.00074 -0.00419 2.98042 D30 0.92777 0.00037 0.00042 0.00108 0.00146 0.92923 D31 3.07651 -0.00044 -0.01276 0.06375 0.05103 3.12754 D32 -1.09919 0.00001 -0.01284 0.07023 0.05741 -1.04178 D33 0.94639 0.00009 -0.00378 0.05871 0.05492 1.00131 D34 0.94639 0.00009 -0.00378 0.05871 0.05492 1.00131 D35 3.05388 0.00054 -0.00387 0.06519 0.06130 3.11518 D36 -1.18373 0.00062 0.00519 0.05367 0.05882 -1.12491 D37 -1.09919 0.00001 -0.01284 0.07023 0.05741 -1.04178 D38 1.00830 0.00046 -0.01292 0.07671 0.06379 1.07209 D39 3.05388 0.00054 -0.00387 0.06519 0.06130 3.11518 D40 3.06891 0.00070 0.00549 -0.00833 -0.00278 3.06613 D41 -1.06919 -0.00008 0.00474 -0.01353 -0.00877 -1.07796 D42 1.00453 -0.00081 -0.00092 -0.01967 -0.02055 0.98398 D43 0.94402 0.00055 0.00752 -0.01552 -0.00798 0.93604 D44 3.08910 -0.00023 0.00677 -0.02072 -0.01397 3.07514 D45 -1.12036 -0.00096 0.00111 -0.02686 -0.02575 -1.14611 D46 -1.08779 0.00094 0.00156 -0.00304 -0.00151 -1.08930 D47 1.05730 0.00016 0.00081 -0.00824 -0.00750 1.04980 D48 3.13102 -0.00057 -0.00485 -0.01438 -0.01928 3.11174 D49 3.09756 0.00063 0.01346 0.01588 0.02936 3.12692 D50 -1.05337 0.00026 -0.00725 0.03583 0.02844 -1.02494 D51 0.96905 0.00021 -0.00948 0.03613 0.02682 0.99586 D52 1.00840 -0.00002 0.00887 0.02140 0.03027 1.03867 D53 3.14065 -0.00039 -0.01183 0.04135 0.02935 -3.11318 D54 -1.12011 -0.00043 -0.01407 0.04165 0.02773 -1.09239 D55 -1.10580 0.00066 0.01445 0.02238 0.03683 -1.06897 D56 1.02645 0.00029 -0.00625 0.04233 0.03591 1.06236 D57 3.04887 0.00024 -0.00848 0.04263 0.03428 3.08316 D58 2.98461 -0.00005 -0.00345 -0.00074 -0.00419 2.98042 D59 -1.15634 -0.00063 -0.00093 -0.00652 -0.00742 -1.16376 D60 0.92777 0.00037 0.00042 0.00108 0.00146 0.92923 D61 -3.10559 0.00001 -0.00220 -0.03371 -0.03590 -3.14148 D62 -1.01067 -0.00111 -0.01742 -0.03050 -0.04788 -1.05855 D63 1.09518 -0.00070 -0.01329 -0.02988 -0.04313 1.05205 D64 1.05328 0.00062 0.02078 -0.05442 -0.03355 1.01973 D65 -3.13499 -0.00051 0.00556 -0.05121 -0.04553 3.10266 D66 -1.02914 -0.00009 0.00969 -0.05059 -0.04079 -1.06992 D67 -0.98987 0.00055 0.02085 -0.05343 -0.03273 -1.02260 D68 1.10505 -0.00058 0.00563 -0.05022 -0.04471 1.06033 D69 -3.07228 -0.00016 0.00976 -0.04960 -0.03996 -3.11225 Item Value Threshold Converged? Maximum Force 0.016878 0.000450 NO RMS Force 0.002897 0.000300 NO Maximum Displacement 0.183018 0.001800 NO RMS Displacement 0.051733 0.001200 NO Predicted change in Energy=-2.231549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011233 -0.092197 -0.005235 2 6 0 0.014075 -0.078251 1.527986 3 6 0 1.430643 -0.022561 2.126413 4 6 0 1.400225 0.010228 3.656010 5 6 0 2.792346 -0.039926 4.298126 6 6 0 2.762880 0.012544 5.827193 7 6 0 4.168997 -0.147512 6.431429 8 6 0 4.196827 -0.081503 7.963248 9 1 0 5.216860 -0.200071 8.345086 10 1 0 3.825892 0.883019 8.330828 11 1 0 3.583712 -0.877127 8.410166 12 1 0 4.584805 -1.112299 6.098023 13 1 0 4.810945 0.636714 6.019542 14 8 0 2.169792 1.263884 6.186053 15 1 0 2.007743 1.254473 7.141035 16 1 0 2.132125 -0.816663 6.197592 17 1 0 3.307141 -0.963868 3.997957 18 1 0 3.391243 0.798046 3.923967 19 1 0 0.886048 0.921007 3.983081 20 1 0 0.799370 -0.842212 4.004010 21 1 0 1.977385 -0.927504 1.802708 22 8 0 2.140898 1.144557 1.702433 23 1 0 2.298796 1.068280 0.749759 24 1 0 -0.548044 0.785295 1.895505 25 1 0 -0.492116 -0.979062 1.911626 26 1 0 -1.038939 -0.132007 -0.382808 27 1 0 0.450179 0.810851 -0.423102 28 1 0 0.520995 -0.966166 -0.407197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533493 0.000000 3 C 2.574447 1.538792 0.000000 4 C 3.925228 2.541205 1.530251 0.000000 5 C 5.136311 3.923510 2.563371 1.533893 0.000000 6 C 6.459403 5.103660 3.933428 2.563371 1.530251 7 C 7.675156 6.427435 5.103660 3.923510 2.541205 8 C 9.011359 7.675156 6.459403 5.136311 3.925228 9 H 9.852535 8.576518 7.282777 6.049658 4.720360 10 H 9.228463 7.857013 6.712083 5.338497 4.264122 11 H 9.184700 7.793902 6.697129 5.306318 4.270368 12 H 7.708043 6.545691 5.187480 4.167139 2.757268 13 H 7.751300 6.610235 5.197839 4.196639 2.737857 14 O 6.702826 5.305283 4.322263 2.926603 2.377344 15 H 7.547115 6.103866 5.206754 3.750016 3.220746 16 H 6.602567 5.180406 4.206800 2.771112 2.155733 17 H 5.272282 4.210624 2.812468 2.168437 1.099447 18 H 5.273330 4.232480 2.783622 2.157919 1.095842 19 H 4.211693 2.790402 2.152701 1.095842 2.157919 20 H 4.158563 2.707585 2.143759 1.099447 2.168437 21 H 2.814426 2.156684 1.105727 2.155733 2.771112 22 O 3.012865 2.459485 1.430519 2.377344 2.926603 23 H 2.693131 2.672101 1.959286 3.220746 3.750016 24 H 2.161242 1.093965 2.149687 2.737857 4.196639 25 H 2.166133 1.102211 2.158247 2.757268 4.167139 26 H 1.095594 2.182398 3.522358 4.720360 6.049658 27 H 1.096819 2.188021 2.855856 4.264122 5.338497 28 H 1.099392 2.188674 2.852548 4.270368 5.306318 6 7 8 9 10 6 C 0.000000 7 C 1.538792 0.000000 8 C 2.574447 1.533493 0.000000 9 H 3.522358 2.182398 1.095594 0.000000 10 H 2.855856 2.188021 1.096819 1.762974 0.000000 11 H 2.852548 2.188674 1.099392 1.769127 1.778499 12 H 2.158247 1.102211 2.166133 2.506181 3.089120 13 H 2.149687 1.093965 2.161242 2.504622 2.524488 14 O 1.430519 2.459485 3.012865 4.011135 2.736382 15 H 1.959286 2.672101 2.693131 3.723422 2.204372 16 H 1.105727 2.156684 2.814426 3.808872 3.210680 17 H 2.143759 2.707585 4.158563 4.809152 4.738552 18 H 2.152701 2.790402 4.211693 4.886246 4.429059 19 H 2.783622 4.232480 5.273330 6.248186 5.248526 20 H 2.812468 4.210624 5.272282 6.226677 5.554963 21 H 4.206800 5.180406 6.602567 7.336625 7.022202 22 O 4.322263 5.305283 6.702826 7.442742 6.844212 23 H 5.206754 6.103866 7.547115 8.234853 7.735565 24 H 5.197839 6.610235 7.751300 8.706444 7.781662 25 H 5.187480 6.545691 7.708043 8.636471 7.957305 26 H 7.282777 8.576518 9.852535 10.738519 10.031167 27 H 6.712083 7.857013 9.228463 10.031167 9.382534 28 H 6.697129 7.793902 9.184700 9.961953 9.523388 11 12 13 14 15 11 H 0.000000 12 H 2.530514 0.000000 13 H 3.084298 1.765317 0.000000 14 O 3.395552 3.389142 2.719697 0.000000 15 H 2.939063 3.651128 3.081771 0.968679 0.000000 16 H 2.646931 2.472439 3.052881 2.080919 2.279289 17 H 4.421720 2.462668 2.984979 3.323282 4.060593 18 H 4.792622 3.130579 2.536339 2.612658 3.531561 19 H 5.487235 4.721029 4.430892 2.572673 3.367799 20 H 5.212292 4.334439 4.726767 3.327913 3.961966 21 H 6.800097 5.028173 5.315781 4.904377 5.767120 22 O 7.152803 5.512467 5.101420 4.485301 5.441342 23 H 8.007338 6.211658 5.853867 5.441342 6.400609 24 H 7.891506 6.899867 6.763765 5.101420 5.853867 25 H 7.671622 6.581702 6.899867 5.512467 6.211658 26 H 9.961953 8.636471 8.706444 7.442742 8.234853 27 H 9.523388 7.957305 7.781662 6.844212 7.735565 28 H 9.334562 7.671622 7.891506 7.152803 8.007338 16 17 18 19 20 16 H 0.000000 17 H 2.498145 0.000000 18 H 3.059744 1.765472 0.000000 19 H 3.078353 3.068332 2.508907 0.000000 20 H 2.566844 2.510728 3.068332 1.765472 0.000000 21 H 4.399004 2.566844 3.078353 3.059744 2.498145 22 O 4.904377 3.327913 2.572673 2.612658 3.323282 23 H 5.767120 3.961966 3.367799 3.531561 4.060593 24 H 5.315781 4.726767 4.430892 2.536339 2.984979 25 H 5.028173 4.334439 4.721029 3.130579 2.462668 26 H 7.336625 6.226677 6.248186 4.886246 4.809152 27 H 7.022202 5.554963 5.248526 4.429059 4.738552 28 H 6.800097 5.212292 5.487235 4.792622 4.421720 21 22 23 24 25 21 H 0.000000 22 O 2.080919 0.000000 23 H 2.279289 0.968679 0.000000 24 H 3.052881 2.719697 3.081771 0.000000 25 H 2.472439 3.389142 3.651128 1.765317 0.000000 26 H 3.808872 4.011135 3.723422 2.504622 2.506181 27 H 3.210680 2.736382 2.204372 2.524488 3.089120 28 H 2.646931 3.395552 2.939063 3.084298 2.530514 26 27 28 26 H 0.000000 27 H 1.762974 0.000000 28 H 1.769127 1.778499 0.000000 Stoichiometry C8H18O2 Framework group C2[X(C8H18O2)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335411 4.493178 -0.282077 2 6 0 -0.457687 3.180959 -0.308148 3 6 0 0.419673 1.921416 -0.200110 4 6 0 -0.419673 0.641936 -0.209966 5 6 0 0.419673 -0.641936 -0.209966 6 6 0 -0.419673 -1.921416 -0.200110 7 6 0 0.457687 -3.180959 -0.308148 8 6 0 -0.335411 -4.493178 -0.282077 9 1 0 0.331165 -5.359037 -0.361388 10 1 0 -0.897514 -4.604612 0.653142 11 1 0 -1.047169 -4.548291 -1.118154 12 1 0 1.039618 -3.122322 -1.242379 13 1 0 1.175868 -3.170878 0.517002 14 8 0 -1.180881 -1.906568 1.010975 15 1 0 -1.824252 -2.629458 0.968066 16 1 0 -1.103883 -1.902433 -1.068515 17 1 0 1.065423 -0.663936 -1.099520 18 1 0 1.078451 -0.640779 0.665752 19 1 0 -1.078451 0.640779 0.665752 20 1 0 -1.065423 0.663936 -1.099520 21 1 0 1.103883 1.902433 -1.068515 22 8 0 1.180881 1.906568 1.010975 23 1 0 1.824252 2.629458 0.968066 24 1 0 -1.175868 3.170878 0.517002 25 1 0 -1.039618 3.122322 -1.242379 26 1 0 -0.331165 5.359037 -0.361388 27 1 0 0.897514 4.604612 0.653142 28 1 0 1.047169 4.548291 -1.118154 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9377435 0.4177371 0.4105625 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted cartesian basis functions of B symmetry. There are 93 symmetry adapted basis functions of A symmetry. There are 93 symmetry adapted basis functions of B symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 563.8275568140 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 186 RedAO= T EigKep= 1.73D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/385889/Gau-14201.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000543 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -466.130276094 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000121624 -0.001756279 0.000220604 2 6 0.001108226 -0.002171684 -0.000834003 3 6 -0.001579264 -0.001088743 0.001319757 4 6 0.000677410 -0.000436485 -0.000043293 5 6 -0.000716291 -0.000366052 0.000064902 6 6 0.001463272 -0.001305480 -0.001255289 7 6 -0.001310649 -0.002006555 0.000946507 8 6 -0.000291279 -0.001745616 -0.000126312 9 1 -0.000169911 0.000114721 -0.000017778 10 1 0.000162781 0.000086361 -0.000069786 11 1 0.000262824 0.000946901 -0.000290310 12 1 -0.000909029 0.002059027 0.000756550 13 1 0.001446395 0.001733194 -0.001093013 14 8 0.000231727 0.000273443 0.000358521 15 1 -0.000067688 -0.000086471 0.000115879 16 1 -0.000508640 0.000202184 0.000182418 17 1 0.000044321 0.000104742 -0.000290442 18 1 0.000003582 -0.000002274 0.000374742 19 1 -0.000004760 -0.000022033 -0.000374088 20 1 -0.000033241 0.000123975 0.000284283 21 1 0.000525315 0.000142019 -0.000191687 22 8 -0.000205162 0.000274904 -0.000373286 23 1 0.000058717 -0.000098701 -0.000110893 24 1 -0.001269363 0.001920975 0.000994620 25 1 0.001101703 0.001917988 -0.000863636 26 1 0.000180244 0.000098560 0.000012035 27 1 -0.000153496 0.000105303 0.000064625 28 1 -0.000169371 0.000982075 0.000238370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171684 RMS 0.000841960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002501930 RMS 0.000484926 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.03D-03 DEPred=-2.23D-03 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 1.4270D+00 9.1859D-01 Trust test= 9.11D-01 RLast= 3.06D-01 DXMaxT set to 9.19D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00287 0.00288 0.00306 0.00307 Eigenvalues --- 0.00350 0.00356 0.01736 0.01736 0.03385 Eigenvalues --- 0.03394 0.03401 0.03409 0.04346 0.04383 Eigenvalues --- 0.04723 0.04757 0.04786 0.04790 0.04832 Eigenvalues --- 0.04837 0.05411 0.05418 0.05492 0.05497 Eigenvalues --- 0.07311 0.07326 0.08417 0.08418 0.08491 Eigenvalues --- 0.08493 0.12245 0.12274 0.12322 0.12326 Eigenvalues --- 0.15804 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16464 0.16558 Eigenvalues --- 0.19897 0.19922 0.21938 0.21948 0.21950 Eigenvalues --- 0.21952 0.24248 0.25511 0.26417 0.26514 Eigenvalues --- 0.26825 0.27740 0.28650 0.28855 0.28937 Eigenvalues --- 0.28987 0.29221 0.29334 0.34437 0.34475 Eigenvalues --- 0.34482 0.34564 0.35328 0.38206 0.38298 Eigenvalues --- 0.43157 0.45190 0.46100 0.46181 0.48787 Eigenvalues --- 0.50923 0.53632 0.53663 RFO step: Lambda=-2.13361039D-04 EMin= 2.31070439D-03 Quartic linear search produced a step of -0.02212. Iteration 1 RMS(Cart)= 0.01942126 RMS(Int)= 0.00015631 Iteration 2 RMS(Cart)= 0.00026463 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000527 ClnCor: largest displacement from symmetrization is 3.72D-09 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89788 -0.00053 -0.00008 -0.00139 -0.00147 2.89641 R2 2.07037 -0.00018 0.00002 -0.00058 -0.00056 2.06981 R3 2.07269 0.00000 -0.00002 0.00041 0.00040 2.07308 R4 2.07755 -0.00095 -0.00091 -0.00100 -0.00191 2.07564 R5 2.90790 -0.00083 -0.00008 -0.00254 -0.00262 2.90528 R6 2.06729 0.00250 -0.00025 0.00612 0.00587 2.07317 R7 2.08288 -0.00237 -0.00121 -0.00646 -0.00767 2.07520 R8 2.89175 -0.00048 0.00006 -0.00185 -0.00179 2.88997 R9 2.08952 0.00020 -0.00050 0.00179 0.00129 2.09082 R10 2.70329 0.00022 0.00001 0.00078 0.00079 2.70408 R11 2.89864 -0.00048 0.00001 -0.00182 -0.00181 2.89683 R12 2.07084 -0.00013 0.00003 -0.00026 -0.00023 2.07061 R13 2.07765 0.00001 -0.00003 0.00022 0.00019 2.07785 R14 2.89175 -0.00048 0.00006 -0.00185 -0.00179 2.88997 R15 2.07765 0.00001 -0.00003 0.00022 0.00019 2.07785 R16 2.07084 -0.00013 0.00003 -0.00026 -0.00023 2.07061 R17 2.90790 -0.00083 -0.00008 -0.00254 -0.00262 2.90528 R18 2.70329 0.00022 0.00001 0.00078 0.00079 2.70408 R19 2.08952 0.00020 -0.00050 0.00179 0.00129 2.09082 R20 2.89788 -0.00053 -0.00008 -0.00139 -0.00147 2.89641 R21 2.08288 -0.00237 -0.00121 -0.00646 -0.00767 2.07520 R22 2.06729 0.00250 -0.00025 0.00612 0.00587 2.07317 R23 2.07037 -0.00018 0.00002 -0.00058 -0.00056 2.06981 R24 2.07269 0.00000 -0.00002 0.00041 0.00040 2.07308 R25 2.07755 -0.00095 -0.00091 -0.00100 -0.00191 2.07564 R26 1.83054 0.00013 -0.00001 0.00030 0.00029 1.83083 R27 1.83054 0.00013 -0.00001 0.00030 0.00029 1.83083 A1 1.93947 0.00009 0.00006 0.00065 0.00071 1.94018 A2 1.94602 -0.00021 0.00013 -0.00287 -0.00274 1.94328 A3 1.94421 0.00021 -0.00022 0.00272 0.00250 1.94671 A4 1.86841 -0.00006 0.00011 -0.00176 -0.00165 1.86675 A5 1.87468 0.00003 -0.00004 0.00212 0.00208 1.87675 A6 1.88763 -0.00007 -0.00003 -0.00090 -0.00093 1.88671 A7 1.98706 0.00000 -0.00008 0.00018 0.00009 1.98715 A8 1.91197 0.00017 0.00001 0.00353 0.00353 1.91550 A9 1.91027 -0.00009 0.00002 -0.00278 -0.00277 1.90750 A10 1.89000 0.00005 -0.00001 0.00244 0.00241 1.89241 A11 1.89335 -0.00011 0.00007 -0.00331 -0.00324 1.89011 A12 1.86735 -0.00002 0.00000 -0.00008 -0.00007 1.86728 A13 1.95110 0.00061 0.00003 0.00394 0.00397 1.95507 A14 1.88780 0.00025 -0.00035 0.00487 0.00450 1.89230 A15 1.95124 -0.00081 0.00013 -0.00606 -0.00593 1.94531 A16 1.89652 -0.00027 0.00003 0.00105 0.00106 1.89758 A17 1.86361 0.00026 -0.00007 0.00112 0.00106 1.86466 A18 1.91288 -0.00005 0.00024 -0.00503 -0.00479 1.90809 A19 1.98198 -0.00012 -0.00001 -0.00033 -0.00034 1.98164 A20 1.90231 -0.00024 0.00012 -0.00394 -0.00382 1.89849 A21 1.88666 0.00026 -0.00008 0.00354 0.00346 1.89012 A22 1.90506 0.00019 -0.00008 0.00026 0.00017 1.90523 A23 1.91574 -0.00005 -0.00004 0.00119 0.00115 1.91689 A24 1.86868 -0.00004 0.00010 -0.00077 -0.00066 1.86802 A25 1.98198 -0.00012 -0.00001 -0.00033 -0.00034 1.98164 A26 1.91574 -0.00005 -0.00004 0.00119 0.00115 1.91689 A27 1.90506 0.00019 -0.00008 0.00026 0.00017 1.90523 A28 1.88666 0.00026 -0.00008 0.00354 0.00346 1.89012 A29 1.90231 -0.00024 0.00012 -0.00394 -0.00382 1.89849 A30 1.86868 -0.00004 0.00010 -0.00077 -0.00066 1.86802 A31 1.95110 0.00061 0.00003 0.00394 0.00397 1.95507 A32 1.86361 0.00026 -0.00007 0.00112 0.00106 1.86466 A33 1.89652 -0.00027 0.00003 0.00105 0.00106 1.89758 A34 1.95124 -0.00081 0.00013 -0.00606 -0.00593 1.94531 A35 1.88780 0.00025 -0.00035 0.00487 0.00450 1.89230 A36 1.91288 -0.00005 0.00024 -0.00503 -0.00479 1.90809 A37 1.98706 0.00000 -0.00008 0.00018 0.00009 1.98715 A38 1.89335 -0.00011 0.00007 -0.00331 -0.00324 1.89011 A39 1.89000 0.00005 -0.00001 0.00244 0.00241 1.89241 A40 1.91027 -0.00009 0.00002 -0.00278 -0.00277 1.90750 A41 1.91197 0.00017 0.00001 0.00353 0.00353 1.91550 A42 1.86735 -0.00002 0.00000 -0.00008 -0.00007 1.86728 A43 1.93947 0.00009 0.00006 0.00065 0.00071 1.94018 A44 1.94602 -0.00021 0.00013 -0.00287 -0.00274 1.94328 A45 1.94421 0.00021 -0.00022 0.00272 0.00250 1.94671 A46 1.86841 -0.00006 0.00011 -0.00176 -0.00165 1.86675 A47 1.87468 0.00003 -0.00004 0.00212 0.00208 1.87675 A48 1.88763 -0.00007 -0.00003 -0.00090 -0.00093 1.88671 A49 1.88407 -0.00011 -0.00008 -0.00050 -0.00058 1.88349 A50 1.88407 -0.00011 -0.00008 -0.00050 -0.00058 1.88349 D1 -3.14148 -0.00010 0.00079 -0.02910 -0.02830 3.11340 D2 -1.02260 0.00009 0.00072 -0.02324 -0.02251 -1.04510 D3 1.01973 0.00011 0.00074 -0.02290 -0.02216 0.99757 D4 -1.05855 -0.00025 0.00106 -0.03279 -0.03173 -1.09028 D5 1.06033 -0.00007 0.00099 -0.02693 -0.02594 1.03440 D6 3.10266 -0.00004 0.00101 -0.02660 -0.02559 3.07707 D7 1.05205 -0.00034 0.00095 -0.03404 -0.03309 1.01896 D8 -3.11225 -0.00016 0.00088 -0.02818 -0.02729 -3.13954 D9 -1.06992 -0.00013 0.00090 -0.02784 -0.02695 -1.09687 D10 3.12692 0.00018 -0.00065 0.01266 0.01200 3.13892 D11 -1.06897 0.00038 -0.00081 0.01948 0.01868 -1.05030 D12 1.03867 -0.00002 -0.00067 0.01269 0.01202 1.05069 D13 0.99586 -0.00007 -0.00059 0.00624 0.00564 1.00150 D14 3.08316 0.00013 -0.00076 0.01306 0.01231 3.09547 D15 -1.09239 -0.00027 -0.00061 0.00627 0.00565 -1.08673 D16 -1.02494 -0.00002 -0.00063 0.00679 0.00615 -1.01878 D17 1.06236 0.00018 -0.00079 0.01361 0.01283 1.07519 D18 -3.11318 -0.00022 -0.00065 0.00682 0.00617 -3.10702 D19 3.06613 0.00037 0.00006 0.01583 0.01589 3.08203 D20 -1.08930 0.00036 0.00003 0.01307 0.01311 -1.07619 D21 0.93604 0.00033 0.00018 0.01198 0.01216 0.94820 D22 0.98398 -0.00013 0.00045 0.00671 0.00717 0.99115 D23 3.11174 -0.00015 0.00043 0.00395 0.00438 3.11612 D24 -1.14611 -0.00018 0.00057 0.00286 0.00343 -1.14268 D25 -1.07796 -0.00008 0.00019 0.01149 0.01168 -1.06628 D26 1.04980 -0.00010 0.00017 0.00873 0.00889 1.05869 D27 3.07514 -0.00013 0.00031 0.00764 0.00794 3.08308 D28 -1.16376 0.00018 0.00016 -0.00175 -0.00160 -1.16535 D29 2.98042 -0.00025 0.00009 -0.00367 -0.00358 2.97684 D30 0.92923 -0.00006 -0.00003 -0.00289 -0.00291 0.92632 D31 3.12754 -0.00026 -0.00113 0.01735 0.01623 -3.13942 D32 -1.04178 -0.00004 -0.00127 0.02255 0.02128 -1.02049 D33 1.00131 -0.00001 -0.00121 0.02246 0.02124 1.02255 D34 1.00131 -0.00001 -0.00121 0.02246 0.02124 1.02255 D35 3.11518 0.00021 -0.00136 0.02765 0.02630 3.14148 D36 -1.12491 0.00025 -0.00130 0.02756 0.02626 -1.09866 D37 -1.04178 -0.00004 -0.00127 0.02255 0.02128 -1.02049 D38 1.07209 0.00018 -0.00141 0.02775 0.02634 1.09843 D39 3.11518 0.00021 -0.00136 0.02765 0.02630 3.14148 D40 3.06613 0.00037 0.00006 0.01583 0.01589 3.08203 D41 -1.07796 -0.00008 0.00019 0.01149 0.01168 -1.06628 D42 0.98398 -0.00013 0.00045 0.00671 0.00717 0.99115 D43 0.93604 0.00033 0.00018 0.01198 0.01216 0.94820 D44 3.07514 -0.00013 0.00031 0.00764 0.00794 3.08308 D45 -1.14611 -0.00018 0.00057 0.00286 0.00343 -1.14268 D46 -1.08930 0.00036 0.00003 0.01307 0.01311 -1.07619 D47 1.04980 -0.00010 0.00017 0.00873 0.00889 1.05869 D48 3.11174 -0.00015 0.00043 0.00395 0.00438 3.11612 D49 3.12692 0.00018 -0.00065 0.01266 0.01200 3.13892 D50 -1.02494 -0.00002 -0.00063 0.00679 0.00615 -1.01878 D51 0.99586 -0.00007 -0.00059 0.00624 0.00564 1.00150 D52 1.03867 -0.00002 -0.00067 0.01269 0.01202 1.05069 D53 -3.11318 -0.00022 -0.00065 0.00682 0.00617 -3.10702 D54 -1.09239 -0.00027 -0.00061 0.00627 0.00565 -1.08673 D55 -1.06897 0.00038 -0.00081 0.01948 0.01868 -1.05030 D56 1.06236 0.00018 -0.00079 0.01361 0.01283 1.07519 D57 3.08316 0.00013 -0.00076 0.01306 0.01231 3.09547 D58 2.98042 -0.00025 0.00009 -0.00367 -0.00358 2.97684 D59 -1.16376 0.00018 0.00016 -0.00175 -0.00160 -1.16535 D60 0.92923 -0.00006 -0.00003 -0.00289 -0.00291 0.92632 D61 -3.14148 -0.00010 0.00079 -0.02910 -0.02830 3.11340 D62 -1.05855 -0.00025 0.00106 -0.03279 -0.03173 -1.09028 D63 1.05205 -0.00034 0.00095 -0.03404 -0.03309 1.01896 D64 1.01973 0.00011 0.00074 -0.02290 -0.02216 0.99757 D65 3.10266 -0.00004 0.00101 -0.02660 -0.02559 3.07707 D66 -1.06992 -0.00013 0.00090 -0.02784 -0.02695 -1.09687 D67 -1.02260 0.00009 0.00072 -0.02324 -0.02251 -1.04510 D68 1.06033 -0.00007 0.00099 -0.02693 -0.02594 1.03440 D69 -3.11225 -0.00016 0.00088 -0.02818 -0.02729 -3.13954 Item Value Threshold Converged? Maximum Force 0.002502 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.070230 0.001800 NO RMS Displacement 0.019437 0.001200 NO Predicted change in Energy=-1.126106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011053 -0.101387 -0.002875 2 6 0 0.011606 -0.060544 1.529127 3 6 0 1.426613 -0.028000 2.129392 4 6 0 1.400121 0.015964 3.657834 5 6 0 2.792998 -0.034333 4.295997 6 6 0 2.766359 0.006589 5.824521 7 6 0 4.173161 -0.130214 6.429345 8 6 0 4.195753 -0.090746 7.961384 9 1 0 5.213357 -0.220143 8.345329 10 1 0 3.830316 0.871287 8.341409 11 1 0 3.575039 -0.886738 8.394460 12 1 0 4.605943 -1.078724 6.084435 13 1 0 4.802682 0.673878 6.028464 14 8 0 2.155412 1.246263 6.195372 15 1 0 1.993429 1.224770 7.150325 16 1 0 2.144963 -0.832071 6.191486 17 1 0 3.313201 -0.951516 3.984271 18 1 0 3.386636 0.811170 3.930859 19 1 0 0.891884 0.933235 3.975507 20 1 0 0.794567 -0.828615 4.016997 21 1 0 1.963134 -0.941249 1.809599 22 8 0 2.153485 1.125155 1.694111 23 1 0 2.310149 1.036877 0.742114 24 1 0 -0.536253 0.820955 1.884622 25 1 0 -0.509876 -0.942922 1.923336 26 1 0 -1.037391 -0.152307 -0.381964 27 1 0 0.444616 0.799050 -0.433049 28 1 0 0.528741 -0.975713 -0.390975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532714 0.000000 3 C 2.572708 1.537407 0.000000 4 C 3.925044 2.542680 1.529304 0.000000 5 C 5.132981 3.923314 2.561489 1.532934 0.000000 6 C 6.456331 5.103291 3.930661 2.561489 1.529304 7 C 7.673456 6.429271 5.103291 3.923314 2.542680 8 C 9.007039 7.673456 6.456331 5.132981 3.925044 9 H 9.848912 8.575797 7.281087 6.047241 4.721203 10 H 9.237385 7.864988 6.721285 5.345400 4.273352 11 H 9.164718 7.779038 6.678641 5.289684 4.258589 12 H 7.702414 6.549462 5.182136 4.167017 2.752460 13 H 7.755651 6.613457 5.205117 4.198828 2.746240 14 O 6.702834 5.298819 4.322857 2.919451 2.377829 15 H 7.546184 6.097337 5.205812 3.743089 3.220534 16 H 6.599425 5.184983 4.202757 2.773688 2.156204 17 H 5.260296 4.209761 2.802262 2.168514 1.099549 18 H 5.277434 4.233087 2.791269 2.157113 1.095722 19 H 4.208712 2.783390 2.148965 1.095722 2.157113 20 H 4.163803 2.718907 2.145582 1.099549 2.168514 21 H 2.808530 2.159344 1.106412 2.156204 2.773688 22 O 3.011543 2.453721 1.430936 2.377829 2.919451 23 H 2.690471 2.665900 1.959372 3.220534 3.743089 24 H 2.165455 1.097072 2.152552 2.746240 4.198828 25 H 2.160392 1.098150 2.151634 2.752460 4.167017 26 H 1.095296 2.181992 3.520466 4.721203 6.047241 27 H 1.097029 2.185529 2.866083 4.273352 5.345400 28 H 1.098382 2.189007 2.838412 4.258589 5.289684 6 7 8 9 10 6 C 0.000000 7 C 1.537407 0.000000 8 C 2.572708 1.532714 0.000000 9 H 3.520466 2.181992 1.095296 0.000000 10 H 2.866083 2.185529 1.097029 1.761828 0.000000 11 H 2.838412 2.189007 1.098382 1.769420 1.777254 12 H 2.151634 1.098150 2.160392 2.493543 3.081895 13 H 2.152552 1.097072 2.165455 2.517100 2.516781 14 O 1.430936 2.453721 3.011543 4.015432 2.747979 15 H 1.959372 2.665900 2.690471 3.726089 2.217608 16 H 1.106412 2.159344 2.808530 3.798491 3.219318 17 H 2.145582 2.718907 4.163803 4.812933 4.751281 18 H 2.148965 2.783390 4.208712 4.887541 4.433218 19 H 2.791269 4.233087 5.277434 6.253059 5.263015 20 H 2.802262 4.209761 5.260296 6.215336 5.550314 21 H 4.202757 5.184983 6.599425 7.334828 7.031088 22 O 4.322857 5.298819 6.702834 7.443879 6.860232 23 H 5.205812 6.097337 7.546184 8.235144 7.751620 24 H 5.205117 6.613457 7.755651 8.711064 7.794842 25 H 5.182136 6.549462 7.702414 8.632485 7.957404 26 H 7.281087 8.575797 9.848912 10.735088 10.041891 27 H 6.721285 7.864988 9.237385 10.041891 9.405281 28 H 6.678641 7.779038 9.164718 9.941807 9.516635 11 12 13 14 15 11 H 0.000000 12 H 2.536895 0.000000 13 H 3.088781 1.764499 0.000000 14 O 3.376540 3.379789 2.713581 0.000000 15 H 2.916818 3.642449 3.074728 0.968832 0.000000 16 H 2.627013 2.475625 3.059073 2.078364 2.274407 17 H 4.418429 2.469424 3.006524 3.325609 4.062254 18 H 4.779343 3.113888 2.534557 2.614046 3.532286 19 H 5.480763 4.721206 4.424504 2.573381 3.373109 20 H 5.186191 4.343206 4.729532 3.301868 3.933370 21 H 6.779498 5.027679 5.335774 4.904812 5.763324 22 O 7.138851 5.490590 5.099854 4.502890 5.459469 23 H 7.991160 6.187635 5.855765 5.459469 6.418783 24 H 7.886502 6.905750 6.759977 5.099854 5.855765 25 H 7.652785 6.595816 6.905750 5.490590 6.187635 26 H 9.941807 8.632485 8.711064 7.443879 8.235144 27 H 9.516635 7.957404 7.794842 6.860232 7.751620 28 H 9.299017 7.652785 7.886502 7.138851 7.991160 16 17 18 19 20 16 H 0.000000 17 H 2.500169 0.000000 18 H 3.058173 1.765024 0.000000 19 H 3.097915 3.068410 2.498135 0.000000 20 H 2.559684 2.521843 3.068410 1.765024 0.000000 21 H 4.387017 2.559684 3.097915 3.058173 2.500169 22 O 4.904812 3.301868 2.573381 2.614046 3.325609 23 H 5.763324 3.933370 3.373109 3.532286 4.062254 24 H 5.335774 4.729532 4.424504 2.534557 3.006524 25 H 5.027679 4.343206 4.721206 3.113888 2.469424 26 H 7.334828 6.215336 6.253059 4.887541 4.812933 27 H 7.031088 5.550314 5.263015 4.433218 4.751281 28 H 6.779498 5.186191 5.480763 4.779343 4.418429 21 22 23 24 25 21 H 0.000000 22 O 2.078364 0.000000 23 H 2.274407 0.968832 0.000000 24 H 3.059073 2.713581 3.074728 0.000000 25 H 2.475625 3.379789 3.642449 1.764499 0.000000 26 H 3.798491 4.015432 3.726089 2.517100 2.493543 27 H 3.219318 2.747979 2.217608 2.516781 3.081895 28 H 2.627013 3.376540 2.916818 3.088781 2.536895 26 27 28 26 H 0.000000 27 H 1.761828 0.000000 28 H 1.769420 1.777254 0.000000 Stoichiometry C8H18O2 Framework group C2[X(C8H18O2)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838763 3.496157 -0.289151 2 6 0 1.437391 2.875376 -0.288462 3 6 0 1.437391 1.340310 -0.203658 4 6 0 0.019937 0.766208 -0.202135 5 6 0 -0.019937 -0.766208 -0.202135 6 6 0 -1.437391 -1.340310 -0.203658 7 6 0 -1.437391 -2.875376 -0.288462 8 6 0 -2.838763 -3.496157 -0.289151 9 1 0 -2.788200 -4.586553 -0.379447 10 1 0 -3.373066 -3.276774 0.643514 11 1 0 -3.444831 -3.122670 -1.125591 12 1 0 -0.909630 -3.169979 -1.205311 13 1 0 -0.857831 -3.269319 0.555627 14 8 0 -2.071387 -0.882246 0.994592 15 1 0 -3.011720 -1.108934 0.939623 16 1 0 -1.981082 -0.941696 -1.080957 17 1 0 0.510128 -1.153123 -1.084368 18 1 0 0.510921 -1.139794 0.680605 19 1 0 -0.510921 1.139794 0.680605 20 1 0 -0.510128 1.153123 -1.084368 21 1 0 1.981082 0.941696 -1.080957 22 8 0 2.071387 0.882246 0.994592 23 1 0 3.011720 1.108934 0.939623 24 1 0 0.857831 3.269319 0.555627 25 1 0 0.909630 3.169979 -1.205311 26 1 0 2.788200 4.586553 -0.379447 27 1 0 3.373066 3.276774 0.643514 28 1 0 3.444831 3.122670 -1.125591 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9433194 0.4183918 0.4103063 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted cartesian basis functions of B symmetry. There are 93 symmetry adapted basis functions of A symmetry. There are 93 symmetry adapted basis functions of B symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 564.0512124447 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 186 RedAO= T EigKep= 1.72D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/385889/Gau-14201.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954171 0.000000 0.000000 0.299262 Ang= 34.83 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -466.130390584 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000199579 0.000115814 0.000126248 2 6 0.000796316 -0.000960118 -0.000380310 3 6 -0.000625972 -0.000495952 0.000137200 4 6 0.000126028 0.000137494 -0.000103595 5 6 -0.000111887 0.000154387 0.000095736 6 6 0.000574779 -0.000560747 -0.000108747 7 6 -0.000884345 -0.000856898 0.000429235 8 6 -0.000187786 0.000127606 -0.000132802 9 1 -0.000010049 -0.000037602 0.000015774 10 1 -0.000000740 -0.000014777 0.000183111 11 1 0.000123259 0.000257287 -0.000207864 12 1 0.000354138 -0.000179785 -0.000159066 13 1 0.000128455 0.000401780 -0.000190423 14 8 -0.000373370 0.000766952 0.000176596 15 1 0.000075476 -0.000115495 -0.000079725 16 1 0.000267022 0.000062565 -0.000017906 17 1 -0.000037705 0.000065872 -0.000018793 18 1 -0.000002039 -0.000068451 -0.000037635 19 1 -0.000004485 -0.000066208 0.000041261 20 1 0.000043940 0.000062836 0.000015327 21 1 -0.000259682 0.000088937 0.000013827 22 8 0.000445249 0.000716707 -0.000216545 23 1 -0.000086072 -0.000103216 0.000085614 24 1 -0.000088548 0.000421950 0.000168243 25 1 -0.000369434 -0.000135936 0.000167567 26 1 0.000006329 -0.000039189 -0.000013707 27 1 -0.000001167 -0.000024589 -0.000182051 28 1 -0.000097288 0.000278777 0.000193430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960118 RMS 0.000304772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715567 RMS 0.000157066 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.14D-04 DEPred=-1.13D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.5449D+00 4.5428D-01 Trust test= 1.02D+00 RLast= 1.51D-01 DXMaxT set to 9.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00211 0.00287 0.00291 0.00306 0.00307 Eigenvalues --- 0.00330 0.00356 0.01736 0.01737 0.03381 Eigenvalues --- 0.03394 0.03408 0.03689 0.04345 0.04519 Eigenvalues --- 0.04717 0.04756 0.04765 0.04790 0.04822 Eigenvalues --- 0.04837 0.05408 0.05411 0.05497 0.05607 Eigenvalues --- 0.07360 0.07428 0.08417 0.08432 0.08488 Eigenvalues --- 0.08494 0.12227 0.12273 0.12323 0.12371 Eigenvalues --- 0.15826 0.15893 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16031 0.16595 0.16782 Eigenvalues --- 0.19737 0.19862 0.21924 0.21946 0.21952 Eigenvalues --- 0.22001 0.24248 0.26273 0.26417 0.26825 Eigenvalues --- 0.27097 0.27619 0.28381 0.28855 0.28978 Eigenvalues --- 0.28987 0.29221 0.29334 0.34380 0.34475 Eigenvalues --- 0.34482 0.34564 0.34902 0.38207 0.38298 Eigenvalues --- 0.41627 0.45190 0.45578 0.46181 0.49338 Eigenvalues --- 0.50923 0.53632 0.53684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.91178495D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02965 -0.02965 Iteration 1 RMS(Cart)= 0.01340056 RMS(Int)= 0.00005445 Iteration 2 RMS(Cart)= 0.00008904 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 ClnCor: largest displacement from symmetrization is 5.67D-11 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89641 -0.00014 -0.00004 -0.00055 -0.00060 2.89581 R2 2.06981 0.00000 -0.00002 -0.00007 -0.00008 2.06972 R3 2.07308 0.00005 0.00001 0.00025 0.00026 2.07334 R4 2.07564 -0.00034 -0.00006 -0.00107 -0.00112 2.07452 R5 2.90528 -0.00043 -0.00008 -0.00174 -0.00182 2.90346 R6 2.07317 0.00044 0.00017 0.00176 0.00193 2.07510 R7 2.07520 0.00035 -0.00023 0.00122 0.00099 2.07620 R8 2.88997 -0.00010 -0.00005 -0.00060 -0.00065 2.88931 R9 2.09082 -0.00020 0.00004 -0.00049 -0.00045 2.09036 R10 2.70408 0.00072 0.00002 0.00177 0.00179 2.70587 R11 2.89683 -0.00009 -0.00005 -0.00055 -0.00061 2.89622 R12 2.07061 -0.00004 -0.00001 -0.00011 -0.00012 2.07050 R13 2.07785 -0.00007 0.00001 -0.00014 -0.00013 2.07772 R14 2.88997 -0.00010 -0.00005 -0.00060 -0.00065 2.88931 R15 2.07785 -0.00007 0.00001 -0.00014 -0.00013 2.07772 R16 2.07061 -0.00004 -0.00001 -0.00011 -0.00012 2.07050 R17 2.90528 -0.00043 -0.00008 -0.00174 -0.00182 2.90346 R18 2.70408 0.00072 0.00002 0.00177 0.00179 2.70587 R19 2.09082 -0.00020 0.00004 -0.00049 -0.00045 2.09036 R20 2.89641 -0.00014 -0.00004 -0.00055 -0.00060 2.89581 R21 2.07520 0.00035 -0.00023 0.00122 0.00099 2.07620 R22 2.07317 0.00044 0.00017 0.00176 0.00193 2.07510 R23 2.06981 0.00000 -0.00002 -0.00007 -0.00008 2.06972 R24 2.07308 0.00005 0.00001 0.00025 0.00026 2.07334 R25 2.07564 -0.00034 -0.00006 -0.00107 -0.00112 2.07452 R26 1.83083 -0.00009 0.00001 -0.00012 -0.00012 1.83071 R27 1.83083 -0.00009 0.00001 -0.00012 -0.00012 1.83071 A1 1.94018 0.00001 0.00002 0.00013 0.00015 1.94032 A2 1.94328 0.00028 -0.00008 0.00160 0.00152 1.94480 A3 1.94671 -0.00018 0.00007 -0.00104 -0.00097 1.94574 A4 1.86675 -0.00009 -0.00005 -0.00017 -0.00022 1.86653 A5 1.87675 0.00005 0.00006 0.00010 0.00017 1.87692 A6 1.88671 -0.00007 -0.00003 -0.00065 -0.00067 1.88603 A7 1.98715 -0.00020 0.00000 -0.00089 -0.00089 1.98626 A8 1.91550 0.00007 0.00010 -0.00084 -0.00074 1.91476 A9 1.90750 0.00008 -0.00008 0.00177 0.00169 1.90919 A10 1.89241 -0.00007 0.00007 -0.00211 -0.00205 1.89037 A11 1.89011 0.00019 -0.00010 0.00257 0.00247 1.89258 A12 1.86728 -0.00007 0.00000 -0.00045 -0.00045 1.86682 A13 1.95507 0.00026 0.00012 0.00190 0.00201 1.95708 A14 1.89230 -0.00018 0.00013 -0.00144 -0.00131 1.89098 A15 1.94531 -0.00004 -0.00018 -0.00052 -0.00070 1.94461 A16 1.89758 -0.00003 0.00003 -0.00008 -0.00005 1.89754 A17 1.86466 -0.00010 0.00003 0.00024 0.00027 1.86493 A18 1.90809 0.00009 -0.00014 -0.00008 -0.00023 1.90786 A19 1.98164 -0.00007 -0.00001 -0.00022 -0.00023 1.98141 A20 1.89849 0.00010 -0.00011 0.00113 0.00101 1.89950 A21 1.89012 -0.00001 0.00010 -0.00034 -0.00024 1.88987 A22 1.90523 0.00001 0.00001 0.00068 0.00068 1.90591 A23 1.91689 -0.00001 0.00003 -0.00070 -0.00066 1.91623 A24 1.86802 -0.00003 -0.00002 -0.00056 -0.00058 1.86744 A25 1.98164 -0.00007 -0.00001 -0.00022 -0.00023 1.98141 A26 1.91689 -0.00001 0.00003 -0.00070 -0.00066 1.91623 A27 1.90523 0.00001 0.00001 0.00068 0.00068 1.90591 A28 1.89012 -0.00001 0.00010 -0.00034 -0.00024 1.88987 A29 1.89849 0.00010 -0.00011 0.00113 0.00101 1.89950 A30 1.86802 -0.00003 -0.00002 -0.00056 -0.00058 1.86744 A31 1.95507 0.00026 0.00012 0.00190 0.00201 1.95708 A32 1.86466 -0.00010 0.00003 0.00024 0.00027 1.86493 A33 1.89758 -0.00003 0.00003 -0.00008 -0.00005 1.89754 A34 1.94531 -0.00004 -0.00018 -0.00052 -0.00070 1.94461 A35 1.89230 -0.00018 0.00013 -0.00144 -0.00131 1.89098 A36 1.90809 0.00009 -0.00014 -0.00008 -0.00023 1.90786 A37 1.98715 -0.00020 0.00000 -0.00089 -0.00089 1.98626 A38 1.89011 0.00019 -0.00010 0.00257 0.00247 1.89258 A39 1.89241 -0.00007 0.00007 -0.00211 -0.00205 1.89037 A40 1.90750 0.00008 -0.00008 0.00177 0.00169 1.90919 A41 1.91550 0.00007 0.00010 -0.00084 -0.00074 1.91476 A42 1.86728 -0.00007 0.00000 -0.00045 -0.00045 1.86682 A43 1.94018 0.00001 0.00002 0.00013 0.00015 1.94032 A44 1.94328 0.00028 -0.00008 0.00160 0.00152 1.94480 A45 1.94671 -0.00018 0.00007 -0.00104 -0.00097 1.94574 A46 1.86675 -0.00009 -0.00005 -0.00017 -0.00022 1.86653 A47 1.87675 0.00005 0.00006 0.00010 0.00017 1.87692 A48 1.88671 -0.00007 -0.00003 -0.00065 -0.00067 1.88603 A49 1.88349 -0.00024 -0.00002 -0.00161 -0.00162 1.88186 A50 1.88349 -0.00024 -0.00002 -0.00161 -0.00162 1.88186 D1 3.11340 0.00005 -0.00084 -0.00654 -0.00738 3.10602 D2 -1.04510 -0.00012 -0.00067 -0.01053 -0.01120 -1.05630 D3 0.99757 -0.00012 -0.00066 -0.01053 -0.01119 0.98638 D4 -1.09028 0.00013 -0.00094 -0.00562 -0.00656 -1.09685 D5 1.03440 -0.00005 -0.00077 -0.00961 -0.01038 1.02402 D6 3.07707 -0.00004 -0.00076 -0.00961 -0.01037 3.06670 D7 1.01896 0.00011 -0.00098 -0.00606 -0.00704 1.01192 D8 -3.13954 -0.00007 -0.00081 -0.01005 -0.01086 3.13279 D9 -1.09687 -0.00006 -0.00080 -0.01005 -0.01085 -1.10772 D10 3.13892 -0.00007 0.00036 -0.00179 -0.00143 3.13749 D11 -1.05030 -0.00006 0.00055 -0.00167 -0.00111 -1.05141 D12 1.05069 -0.00009 0.00036 -0.00303 -0.00267 1.04801 D13 1.00150 0.00003 0.00017 0.00145 0.00162 1.00312 D14 3.09547 0.00004 0.00037 0.00157 0.00194 3.09740 D15 -1.08673 0.00001 0.00017 0.00021 0.00038 -1.08636 D16 -1.01878 0.00004 0.00018 0.00175 0.00193 -1.01686 D17 1.07519 0.00005 0.00038 0.00187 0.00225 1.07743 D18 -3.10702 0.00002 0.00018 0.00051 0.00069 -3.10633 D19 3.08203 -0.00007 0.00047 -0.00033 0.00014 3.08217 D20 -1.07619 -0.00003 0.00039 0.00121 0.00160 -1.07459 D21 0.94820 -0.00002 0.00036 0.00096 0.00132 0.94952 D22 0.99115 0.00001 0.00021 0.00034 0.00056 0.99170 D23 3.11612 0.00005 0.00013 0.00188 0.00201 3.11813 D24 -1.14268 0.00006 0.00010 0.00163 0.00173 -1.14095 D25 -1.06628 -0.00003 0.00035 0.00035 0.00070 -1.06558 D26 1.05869 0.00001 0.00026 0.00189 0.00215 1.06084 D27 3.08308 0.00002 0.00024 0.00164 0.00188 3.08495 D28 -1.16535 0.00015 -0.00005 0.00149 0.00144 -1.16391 D29 2.97684 -0.00008 -0.00011 -0.00070 -0.00080 2.97604 D30 0.92632 -0.00005 -0.00009 -0.00069 -0.00078 0.92554 D31 -3.13942 0.00014 0.00048 0.02158 0.02206 -3.11736 D32 -1.02049 0.00008 0.00063 0.02047 0.02110 -0.99939 D33 1.02255 0.00005 0.00063 0.01979 0.02042 1.04297 D34 1.02255 0.00005 0.00063 0.01979 0.02042 1.04297 D35 3.14148 -0.00001 0.00078 0.01868 0.01946 -3.12224 D36 -1.09866 -0.00005 0.00078 0.01801 0.01878 -1.07987 D37 -1.02049 0.00008 0.00063 0.02047 0.02110 -0.99939 D38 1.09843 0.00002 0.00078 0.01936 0.02014 1.11858 D39 3.14148 -0.00001 0.00078 0.01868 0.01946 -3.12224 D40 3.08203 -0.00007 0.00047 -0.00033 0.00014 3.08217 D41 -1.06628 -0.00003 0.00035 0.00035 0.00070 -1.06558 D42 0.99115 0.00001 0.00021 0.00034 0.00056 0.99170 D43 0.94820 -0.00002 0.00036 0.00096 0.00132 0.94952 D44 3.08308 0.00002 0.00024 0.00164 0.00188 3.08495 D45 -1.14268 0.00006 0.00010 0.00163 0.00173 -1.14095 D46 -1.07619 -0.00003 0.00039 0.00121 0.00160 -1.07459 D47 1.05869 0.00001 0.00026 0.00189 0.00215 1.06084 D48 3.11612 0.00005 0.00013 0.00188 0.00201 3.11813 D49 3.13892 -0.00007 0.00036 -0.00179 -0.00143 3.13749 D50 -1.01878 0.00004 0.00018 0.00175 0.00193 -1.01686 D51 1.00150 0.00003 0.00017 0.00145 0.00162 1.00312 D52 1.05069 -0.00009 0.00036 -0.00303 -0.00267 1.04801 D53 -3.10702 0.00002 0.00018 0.00051 0.00069 -3.10633 D54 -1.08673 0.00001 0.00017 0.00021 0.00038 -1.08636 D55 -1.05030 -0.00006 0.00055 -0.00167 -0.00111 -1.05141 D56 1.07519 0.00005 0.00038 0.00187 0.00225 1.07743 D57 3.09547 0.00004 0.00037 0.00157 0.00194 3.09740 D58 2.97684 -0.00008 -0.00011 -0.00070 -0.00080 2.97604 D59 -1.16535 0.00015 -0.00005 0.00149 0.00144 -1.16391 D60 0.92632 -0.00005 -0.00009 -0.00069 -0.00078 0.92554 D61 3.11340 0.00005 -0.00084 -0.00654 -0.00738 3.10602 D62 -1.09028 0.00013 -0.00094 -0.00562 -0.00656 -1.09685 D63 1.01896 0.00011 -0.00098 -0.00606 -0.00704 1.01192 D64 0.99757 -0.00012 -0.00066 -0.01053 -0.01119 0.98638 D65 3.07707 -0.00004 -0.00076 -0.00961 -0.01037 3.06670 D66 -1.09687 -0.00006 -0.00080 -0.01005 -0.01085 -1.10772 D67 -1.04510 -0.00012 -0.00067 -0.01053 -0.01120 -1.05630 D68 1.03440 -0.00005 -0.00077 -0.00961 -0.01038 1.02402 D69 -3.13954 -0.00007 -0.00081 -0.01005 -0.01086 3.13279 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.042423 0.001800 NO RMS Displacement 0.013410 0.001200 NO Predicted change in Energy=-1.484451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009865 -0.112411 -0.000943 2 6 0 0.010780 -0.058456 1.530365 3 6 0 1.424707 -0.026588 2.130748 4 6 0 1.400660 0.032719 3.658367 5 6 0 2.794079 -0.017658 4.294564 6 6 0 2.768389 0.007736 5.823095 7 6 0 4.174182 -0.128285 6.428000 8 6 0 4.193501 -0.101692 7.960045 9 1 0 5.209737 -0.237526 8.345257 10 1 0 3.829694 0.857577 8.348916 11 1 0 3.569662 -0.899391 8.383885 12 1 0 4.615135 -1.070260 6.073979 13 1 0 4.798767 0.685190 6.035617 14 8 0 2.150860 1.241108 6.207462 15 1 0 1.989803 1.207191 7.162149 16 1 0 2.151686 -0.837572 6.181907 17 1 0 3.317158 -0.929894 3.973518 18 1 0 3.384619 0.832969 3.936562 19 1 0 0.895982 0.954400 3.968647 20 1 0 0.792745 -0.806166 4.026563 21 1 0 1.955937 -0.945553 1.819442 22 8 0 2.157487 1.118943 1.682327 23 1 0 2.312030 1.018420 0.731260 24 1 0 -0.531283 0.831435 1.876883 25 1 0 -0.518180 -0.933060 1.933299 26 1 0 -1.035468 -0.169929 -0.380949 27 1 0 0.443891 0.784961 -0.439807 28 1 0 0.532897 -0.988240 -0.379721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532398 0.000000 3 C 2.570889 1.536445 0.000000 4 C 3.924435 2.543319 1.528958 0.000000 5 C 5.130542 3.922909 2.560734 1.532613 0.000000 6 C 6.453879 5.102580 3.929388 2.560734 1.528958 7 C 7.670580 6.428500 5.102580 3.922909 2.543319 8 C 9.002540 7.670580 6.453879 5.130542 3.924435 9 H 9.844742 8.573446 7.279496 6.045580 4.721425 10 H 9.241387 7.868663 6.725423 5.346200 4.275079 11 H 9.150830 7.768111 6.668158 5.282416 4.254589 12 H 7.694984 6.547386 5.178528 4.169484 2.755092 13 H 7.758812 6.616277 5.209502 4.198115 2.746640 14 O 6.711561 5.305096 4.330583 2.919057 2.378530 15 H 7.553139 6.102080 5.211193 3.742053 3.220273 16 H 6.589825 5.179512 4.195006 2.773031 2.155688 17 H 5.247256 4.202444 2.791618 2.167697 1.099480 18 H 5.283958 4.238775 2.800189 2.157288 1.095659 19 H 4.209072 2.784722 2.149362 1.095659 2.157288 20 H 4.164887 2.720578 2.145048 1.099480 2.167697 21 H 2.805763 2.157346 1.106171 2.155688 2.773031 22 O 3.007830 2.453101 1.431883 2.378530 2.919057 23 H 2.684418 2.663453 1.959069 3.220273 3.742053 24 H 2.165399 1.098095 2.150941 2.746640 4.198115 25 H 2.161745 1.098676 2.153018 2.755092 4.169484 26 H 1.095251 2.181784 3.518754 4.721425 6.045580 27 H 1.097166 2.186439 2.868513 4.275079 5.346200 28 H 1.097788 2.187587 2.832412 4.254589 5.282416 6 7 8 9 10 6 C 0.000000 7 C 1.536445 0.000000 8 C 2.570889 1.532398 0.000000 9 H 3.518754 2.181784 1.095251 0.000000 10 H 2.868513 2.186439 1.097166 1.761756 0.000000 11 H 2.832412 2.187587 1.097788 1.769012 1.776450 12 H 2.153018 1.098676 2.161745 2.491124 3.083636 13 H 2.150941 1.098095 2.165399 2.520861 2.513996 14 O 1.431883 2.453101 3.007830 4.014132 2.747982 15 H 1.959069 2.663453 2.684418 3.722221 2.217170 16 H 1.106171 2.157346 2.805763 3.793655 3.222603 17 H 2.145048 2.720578 4.164887 4.813868 4.754140 18 H 2.149362 2.784722 4.209072 4.890154 4.434813 19 H 2.800189 4.238775 5.283958 6.259703 5.272836 20 H 2.791618 4.202444 5.247256 6.203570 5.538396 21 H 4.195006 5.179512 6.589825 7.326307 7.028248 22 O 4.330583 5.305096 6.711561 7.453246 6.878081 23 H 5.211193 6.102080 7.553139 8.243000 7.769032 24 H 5.209502 6.616277 7.758812 8.714462 7.804230 25 H 5.178528 6.547386 7.694984 8.625892 7.954278 26 H 7.279496 8.573446 9.844742 10.730975 10.046697 27 H 6.725423 7.868663 9.241387 10.046697 9.418630 28 H 6.668158 7.768111 9.150830 9.927822 9.511310 11 12 13 14 15 11 H 0.000000 12 H 2.541234 0.000000 13 H 3.088035 1.765446 0.000000 14 O 3.366237 3.381256 2.711087 0.000000 15 H 2.902806 3.641876 3.071131 0.968771 0.000000 16 H 2.619768 2.476767 3.057327 2.078838 2.273354 17 H 4.417694 2.473132 3.009304 3.326260 4.061572 18 H 4.776399 3.115285 2.535287 2.616434 3.534115 19 H 5.484472 4.729035 4.424542 2.582482 3.385085 20 H 5.167805 4.344229 4.723204 3.285137 3.913879 21 H 6.760040 5.018762 5.340144 4.906547 5.760206 22 O 7.139943 5.488101 5.110346 4.526789 5.483097 23 H 7.988886 6.181547 5.867802 5.483097 6.441723 24 H 7.883818 6.907798 6.762092 5.110346 5.867802 25 H 7.636861 6.596588 6.907798 5.488101 6.181547 26 H 9.927822 8.625892 8.714462 7.453246 8.243000 27 H 9.511310 7.954278 7.804230 6.878081 7.769032 28 H 9.275270 7.636861 7.883818 7.139943 7.988886 16 17 18 19 20 16 H 0.000000 17 H 2.498765 0.000000 18 H 3.058171 1.764541 0.000000 19 H 3.112310 3.068009 2.491805 0.000000 20 H 2.548178 2.528000 3.068009 1.764541 0.000000 21 H 4.368189 2.548178 3.112310 3.058171 2.498765 22 O 4.906547 3.285137 2.582482 2.616434 3.326260 23 H 5.760206 3.913879 3.385085 3.534115 4.061572 24 H 5.340144 4.723204 4.424542 2.535287 3.009304 25 H 5.018762 4.344229 4.729035 3.115285 2.473132 26 H 7.326307 6.203570 6.259703 4.890154 4.813868 27 H 7.028248 5.538396 5.272836 4.434813 4.754140 28 H 6.760040 5.167805 5.484472 4.776399 4.417694 21 22 23 24 25 21 H 0.000000 22 O 2.078838 0.000000 23 H 2.273354 0.968771 0.000000 24 H 3.057327 2.711087 3.071131 0.000000 25 H 2.476767 3.381256 3.641876 1.765446 0.000000 26 H 3.793655 4.014132 3.722221 2.520861 2.491124 27 H 3.222603 2.747982 2.217170 2.513996 3.083636 28 H 2.619768 3.366237 2.902806 3.088035 2.541234 26 27 28 26 H 0.000000 27 H 1.761756 0.000000 28 H 1.769012 1.776450 0.000000 Stoichiometry C8H18O2 Framework group C2[X(C8H18O2)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836789 3.494862 -0.300282 2 6 0 1.434897 2.876191 -0.286580 3 6 0 1.434897 1.342048 -0.202506 4 6 0 0.018675 0.766079 -0.185524 5 6 0 -0.018675 -0.766079 -0.185524 6 6 0 -1.434897 -1.342048 -0.202506 7 6 0 -1.434897 -2.876191 -0.286580 8 6 0 -2.836789 -3.494862 -0.300282 9 1 0 -2.787287 -4.584701 -0.397106 10 1 0 -3.378537 -3.280722 0.629463 11 1 0 -3.435638 -3.115133 -1.138330 12 1 0 -0.895754 -3.174330 -1.196264 13 1 0 -0.865362 -3.268428 0.566410 14 8 0 -2.083768 -0.883666 0.988771 15 1 0 -3.022877 -1.111829 0.921447 16 1 0 -1.969097 -0.944947 -1.085997 17 1 0 0.520994 -1.151634 -1.062428 18 1 0 0.504310 -1.139273 0.701990 19 1 0 -0.504310 1.139273 0.701990 20 1 0 -0.520994 1.151634 -1.062428 21 1 0 1.969097 0.944947 -1.085997 22 8 0 2.083768 0.883666 0.988771 23 1 0 3.022877 1.111829 0.921447 24 1 0 0.865362 3.268428 0.566410 25 1 0 0.895754 3.174330 -1.196264 26 1 0 2.787287 4.584701 -0.397106 27 1 0 3.378537 3.280722 0.629463 28 1 0 3.435638 3.115133 -1.138330 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9364324 0.4184181 0.4099539 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted cartesian basis functions of B symmetry. There are 93 symmetry adapted basis functions of A symmetry. There are 93 symmetry adapted basis functions of B symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 564.0409906343 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 186 RedAO= T EigKep= 1.72D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/385889/Gau-14201.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000118 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -466.130405293 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000005554 0.000213213 0.000007041 2 6 -0.000010907 0.000036697 0.000070477 3 6 -0.000119565 -0.000271644 0.000023846 4 6 -0.000037996 0.000115959 -0.000142753 5 6 0.000049391 0.000119243 0.000136420 6 6 0.000092703 -0.000282810 -0.000008917 7 6 0.000014217 0.000031635 -0.000072317 8 6 0.000015049 0.000212065 -0.000018492 9 1 0.000011788 -0.000037905 0.000030865 10 1 0.000020919 -0.000065033 -0.000014604 11 1 -0.000032799 -0.000092439 0.000024438 12 1 0.000047280 0.000051867 0.000024865 13 1 -0.000037341 -0.000137022 0.000046849 14 8 -0.000157668 0.000257302 -0.000014405 15 1 0.000017080 -0.000006797 0.000002977 16 1 0.000038490 0.000003074 -0.000058750 17 1 0.000010813 -0.000006184 0.000016891 18 1 0.000035391 -0.000051676 -0.000044176 19 1 -0.000040102 -0.000045569 0.000046794 20 1 -0.000011403 -0.000006008 -0.000016563 21 1 -0.000037860 0.000009927 0.000058400 22 8 0.000181822 0.000241269 0.000000980 23 1 -0.000017664 -0.000005265 -0.000002652 24 1 0.000023809 -0.000142305 -0.000039328 25 1 -0.000042113 0.000054781 -0.000027737 26 1 -0.000015475 -0.000038191 -0.000028816 27 1 -0.000027065 -0.000061830 0.000018019 28 1 0.000023652 -0.000096353 -0.000019355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282810 RMS 0.000087872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272237 RMS 0.000048503 Search for a local minimum. Step number 6 out of a maximum of 156 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= -1.47D-05 DEPred=-1.48D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 1.5449D+00 2.2473D-01 Trust test= 9.91D-01 RLast= 7.49D-02 DXMaxT set to 9.19D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00287 0.00290 0.00303 0.00306 Eigenvalues --- 0.00326 0.00356 0.01736 0.01739 0.03394 Eigenvalues --- 0.03405 0.03412 0.03664 0.04333 0.04486 Eigenvalues --- 0.04688 0.04754 0.04756 0.04790 0.04834 Eigenvalues --- 0.04873 0.05409 0.05420 0.05491 0.05580 Eigenvalues --- 0.07371 0.07516 0.08416 0.08429 0.08487 Eigenvalues --- 0.08525 0.12236 0.12272 0.12318 0.12332 Eigenvalues --- 0.15768 0.15894 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16085 0.16622 0.16819 Eigenvalues --- 0.19198 0.19865 0.21841 0.21944 0.21950 Eigenvalues --- 0.21967 0.24248 0.26417 0.26473 0.26825 Eigenvalues --- 0.26994 0.27878 0.28332 0.28855 0.28987 Eigenvalues --- 0.29209 0.29334 0.29368 0.34409 0.34482 Eigenvalues --- 0.34486 0.34564 0.35050 0.38206 0.38298 Eigenvalues --- 0.40848 0.45190 0.45306 0.46181 0.50144 Eigenvalues --- 0.50923 0.53632 0.53693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.58200479D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00059 -0.02024 0.01965 Iteration 1 RMS(Cart)= 0.00079392 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 4.38D-12 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89581 0.00002 0.00003 0.00001 0.00004 2.89585 R2 2.06972 0.00003 0.00001 0.00006 0.00007 2.06980 R3 2.07334 -0.00007 -0.00001 -0.00014 -0.00015 2.07319 R4 2.07452 0.00009 0.00004 0.00029 0.00033 2.07485 R5 2.90346 0.00005 0.00005 0.00008 0.00013 2.90359 R6 2.07510 -0.00014 -0.00011 -0.00007 -0.00019 2.07491 R7 2.07620 -0.00003 0.00015 -0.00030 -0.00015 2.07605 R8 2.88931 -0.00007 0.00003 -0.00029 -0.00026 2.88906 R9 2.09036 -0.00004 -0.00003 -0.00012 -0.00015 2.09021 R10 2.70587 0.00027 -0.00001 0.00064 0.00062 2.70649 R11 2.89622 0.00015 0.00004 0.00046 0.00049 2.89671 R12 2.07050 -0.00001 0.00000 -0.00003 -0.00002 2.07047 R13 2.07772 0.00001 0.00000 0.00002 0.00001 2.07773 R14 2.88931 -0.00007 0.00003 -0.00029 -0.00026 2.88906 R15 2.07772 0.00001 0.00000 0.00002 0.00001 2.07773 R16 2.07050 -0.00001 0.00000 -0.00003 -0.00002 2.07047 R17 2.90346 0.00005 0.00005 0.00008 0.00013 2.90359 R18 2.70587 0.00027 -0.00001 0.00064 0.00062 2.70649 R19 2.09036 -0.00004 -0.00003 -0.00012 -0.00015 2.09021 R20 2.89581 0.00002 0.00003 0.00001 0.00004 2.89585 R21 2.07620 -0.00003 0.00015 -0.00030 -0.00015 2.07605 R22 2.07510 -0.00014 -0.00011 -0.00007 -0.00019 2.07491 R23 2.06972 0.00003 0.00001 0.00006 0.00007 2.06980 R24 2.07334 -0.00007 -0.00001 -0.00014 -0.00015 2.07319 R25 2.07452 0.00009 0.00004 0.00029 0.00033 2.07485 R26 1.83071 0.00000 -0.00001 0.00001 0.00000 1.83071 R27 1.83071 0.00000 -0.00001 0.00001 0.00000 1.83071 A1 1.94032 0.00003 -0.00001 0.00016 0.00015 1.94047 A2 1.94480 0.00002 0.00005 0.00023 0.00028 1.94508 A3 1.94574 -0.00003 -0.00005 -0.00026 -0.00031 1.94543 A4 1.86653 -0.00001 0.00003 0.00009 0.00012 1.86665 A5 1.87692 -0.00002 -0.00004 -0.00031 -0.00035 1.87657 A6 1.88603 0.00001 0.00002 0.00008 0.00009 1.88613 A7 1.98626 -0.00002 0.00000 0.00001 0.00001 1.98626 A8 1.91476 0.00000 -0.00007 0.00007 0.00000 1.91476 A9 1.90919 -0.00002 0.00006 -0.00027 -0.00022 1.90897 A10 1.89037 0.00002 -0.00005 0.00032 0.00027 1.89064 A11 1.89258 0.00004 0.00007 0.00037 0.00044 1.89302 A12 1.86682 -0.00003 0.00000 -0.00053 -0.00052 1.86630 A13 1.95708 0.00006 -0.00008 0.00041 0.00033 1.95741 A14 1.89098 -0.00003 -0.00009 0.00006 -0.00003 1.89095 A15 1.94461 0.00004 0.00012 0.00016 0.00028 1.94489 A16 1.89754 -0.00002 -0.00002 -0.00037 -0.00039 1.89714 A17 1.86493 -0.00009 -0.00002 -0.00049 -0.00051 1.86442 A18 1.90786 0.00003 0.00009 0.00022 0.00032 1.90818 A19 1.98141 -0.00003 0.00001 -0.00007 -0.00006 1.98135 A20 1.89950 0.00004 0.00008 0.00049 0.00057 1.90007 A21 1.88987 -0.00002 -0.00007 -0.00030 -0.00037 1.88951 A22 1.90591 0.00001 0.00000 0.00035 0.00035 1.90626 A23 1.91623 0.00002 -0.00002 -0.00012 -0.00015 1.91608 A24 1.86744 -0.00002 0.00001 -0.00038 -0.00036 1.86708 A25 1.98141 -0.00003 0.00001 -0.00007 -0.00006 1.98135 A26 1.91623 0.00002 -0.00002 -0.00012 -0.00015 1.91608 A27 1.90591 0.00001 0.00000 0.00035 0.00035 1.90626 A28 1.88987 -0.00002 -0.00007 -0.00030 -0.00037 1.88951 A29 1.89950 0.00004 0.00008 0.00049 0.00057 1.90007 A30 1.86744 -0.00002 0.00001 -0.00038 -0.00036 1.86708 A31 1.95708 0.00006 -0.00008 0.00041 0.00033 1.95741 A32 1.86493 -0.00009 -0.00002 -0.00049 -0.00051 1.86442 A33 1.89754 -0.00002 -0.00002 -0.00037 -0.00039 1.89714 A34 1.94461 0.00004 0.00012 0.00016 0.00028 1.94489 A35 1.89098 -0.00003 -0.00009 0.00006 -0.00003 1.89095 A36 1.90786 0.00003 0.00009 0.00022 0.00032 1.90818 A37 1.98626 -0.00002 0.00000 0.00001 0.00001 1.98626 A38 1.89258 0.00004 0.00007 0.00037 0.00044 1.89302 A39 1.89037 0.00002 -0.00005 0.00032 0.00027 1.89064 A40 1.90919 -0.00002 0.00006 -0.00027 -0.00022 1.90897 A41 1.91476 0.00000 -0.00007 0.00007 0.00000 1.91476 A42 1.86682 -0.00003 0.00000 -0.00053 -0.00052 1.86630 A43 1.94032 0.00003 -0.00001 0.00016 0.00015 1.94047 A44 1.94480 0.00002 0.00005 0.00023 0.00028 1.94508 A45 1.94574 -0.00003 -0.00005 -0.00026 -0.00031 1.94543 A46 1.86653 -0.00001 0.00003 0.00009 0.00012 1.86665 A47 1.87692 -0.00002 -0.00004 -0.00031 -0.00035 1.87657 A48 1.88603 0.00001 0.00002 0.00008 0.00009 1.88613 A49 1.88186 -0.00003 0.00001 -0.00020 -0.00019 1.88167 A50 1.88186 -0.00003 0.00001 -0.00020 -0.00019 1.88167 D1 3.10602 -0.00002 0.00055 -0.00147 -0.00092 3.10509 D2 -1.05630 0.00000 0.00044 -0.00101 -0.00057 -1.05687 D3 0.98638 -0.00004 0.00043 -0.00176 -0.00133 0.98505 D4 -1.09685 0.00001 0.00062 -0.00110 -0.00048 -1.09733 D5 1.02402 0.00003 0.00050 -0.00063 -0.00013 1.02389 D6 3.06670 -0.00002 0.00050 -0.00139 -0.00089 3.06581 D7 1.01192 0.00002 0.00065 -0.00102 -0.00038 1.01154 D8 3.13279 0.00003 0.00053 -0.00055 -0.00002 3.13276 D9 -1.10772 -0.00001 0.00052 -0.00131 -0.00079 -1.10850 D10 3.13749 -0.00001 -0.00024 0.00070 0.00046 3.13795 D11 -1.05141 -0.00001 -0.00037 0.00052 0.00016 -1.05125 D12 1.04801 0.00003 -0.00024 0.00093 0.00070 1.04871 D13 1.00312 -0.00001 -0.00011 0.00037 0.00026 1.00338 D14 3.09740 -0.00002 -0.00024 0.00020 -0.00004 3.09736 D15 -1.08636 0.00003 -0.00011 0.00061 0.00050 -1.08586 D16 -1.01686 -0.00001 -0.00012 0.00063 0.00051 -1.01635 D17 1.07743 -0.00002 -0.00025 0.00045 0.00020 1.07763 D18 -3.10633 0.00003 -0.00012 0.00086 0.00074 -3.10559 D19 3.08217 -0.00002 -0.00031 0.00074 0.00043 3.08260 D20 -1.07459 0.00000 -0.00026 0.00150 0.00125 -1.07335 D21 0.94952 -0.00001 -0.00024 0.00116 0.00092 0.95044 D22 0.99170 -0.00001 -0.00014 0.00067 0.00052 0.99223 D23 3.11813 0.00001 -0.00008 0.00143 0.00134 3.11947 D24 -1.14095 0.00000 -0.00007 0.00108 0.00101 -1.13993 D25 -1.06558 0.00001 -0.00023 0.00086 0.00063 -1.06494 D26 1.06084 0.00003 -0.00017 0.00162 0.00145 1.06229 D27 3.08495 0.00002 -0.00015 0.00128 0.00112 3.08608 D28 -1.16391 0.00002 0.00003 0.00038 0.00042 -1.16350 D29 2.97604 -0.00003 0.00007 0.00011 0.00018 2.97621 D30 0.92554 0.00003 0.00006 0.00070 0.00076 0.92630 D31 -3.11736 0.00004 -0.00031 -0.00024 -0.00054 -3.11791 D32 -0.99939 0.00001 -0.00041 -0.00076 -0.00116 -1.00056 D33 1.04297 0.00000 -0.00041 -0.00108 -0.00149 1.04149 D34 1.04297 0.00000 -0.00041 -0.00108 -0.00149 1.04149 D35 -3.12224 -0.00003 -0.00051 -0.00160 -0.00210 -3.12434 D36 -1.07987 -0.00004 -0.00050 -0.00192 -0.00243 -1.08230 D37 -0.99939 0.00001 -0.00041 -0.00076 -0.00116 -1.00056 D38 1.11858 -0.00001 -0.00051 -0.00128 -0.00178 1.11679 D39 -3.12224 -0.00003 -0.00051 -0.00160 -0.00210 -3.12434 D40 3.08217 -0.00002 -0.00031 0.00074 0.00043 3.08260 D41 -1.06558 0.00001 -0.00023 0.00086 0.00063 -1.06494 D42 0.99170 -0.00001 -0.00014 0.00067 0.00052 0.99223 D43 0.94952 -0.00001 -0.00024 0.00116 0.00092 0.95044 D44 3.08495 0.00002 -0.00015 0.00128 0.00112 3.08608 D45 -1.14095 0.00000 -0.00007 0.00108 0.00101 -1.13993 D46 -1.07459 0.00000 -0.00026 0.00150 0.00125 -1.07335 D47 1.06084 0.00003 -0.00017 0.00162 0.00145 1.06229 D48 3.11813 0.00001 -0.00008 0.00143 0.00134 3.11947 D49 3.13749 -0.00001 -0.00024 0.00070 0.00046 3.13795 D50 -1.01686 -0.00001 -0.00012 0.00063 0.00051 -1.01635 D51 1.00312 -0.00001 -0.00011 0.00037 0.00026 1.00338 D52 1.04801 0.00003 -0.00024 0.00093 0.00070 1.04871 D53 -3.10633 0.00003 -0.00012 0.00086 0.00074 -3.10559 D54 -1.08636 0.00003 -0.00011 0.00061 0.00050 -1.08586 D55 -1.05141 -0.00001 -0.00037 0.00052 0.00016 -1.05125 D56 1.07743 -0.00002 -0.00025 0.00045 0.00020 1.07763 D57 3.09740 -0.00002 -0.00024 0.00020 -0.00004 3.09736 D58 2.97604 -0.00003 0.00007 0.00011 0.00018 2.97621 D59 -1.16391 0.00002 0.00003 0.00038 0.00042 -1.16350 D60 0.92554 0.00003 0.00006 0.00070 0.00076 0.92630 D61 3.10602 -0.00002 0.00055 -0.00147 -0.00092 3.10509 D62 -1.09685 0.00001 0.00062 -0.00110 -0.00048 -1.09733 D63 1.01192 0.00002 0.00065 -0.00102 -0.00038 1.01154 D64 0.98638 -0.00004 0.00043 -0.00176 -0.00133 0.98505 D65 3.06670 -0.00002 0.00050 -0.00139 -0.00089 3.06581 D66 -1.10772 -0.00001 0.00052 -0.00131 -0.00079 -1.10850 D67 -1.05630 0.00000 0.00044 -0.00101 -0.00057 -1.05687 D68 1.02402 0.00003 0.00050 -0.00063 -0.00013 1.02389 D69 3.13279 0.00003 0.00053 -0.00055 -0.00002 3.13276 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002479 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-8.166353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009876 -0.112114 -0.001096 2 6 0 0.010452 -0.057918 1.530228 3 6 0 1.424317 -0.026638 2.130959 4 6 0 1.400457 0.032273 3.658461 5 6 0 2.794237 -0.018125 4.294495 6 6 0 2.768771 0.007637 5.822888 7 6 0 4.174561 -0.127774 6.428108 8 6 0 4.193542 -0.101390 7.960181 9 1 0 5.209612 -0.237698 8.345775 10 1 0 3.829701 0.857648 8.349366 11 1 0 3.569530 -0.899452 8.383528 12 1 0 4.616446 -1.069298 6.074291 13 1 0 4.799057 0.685772 6.036011 14 8 0 2.150440 1.241250 6.206425 15 1 0 1.989552 1.207818 7.161157 16 1 0 2.152436 -0.837893 6.181568 17 1 0 3.316778 -0.930862 3.973974 18 1 0 3.385415 0.831683 3.935640 19 1 0 0.895069 0.953248 3.969635 20 1 0 0.793028 -0.807189 4.026162 21 1 0 1.955160 -0.945782 1.819796 22 8 0 2.157920 1.119098 1.683356 23 1 0 2.312343 1.019073 0.732217 24 1 0 -0.531516 0.832021 1.876457 25 1 0 -0.519393 -0.931994 1.932933 26 1 0 -1.035361 -0.170140 -0.381457 27 1 0 0.443890 0.785009 -0.440261 28 1 0 0.533024 -0.988295 -0.379362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532418 0.000000 3 C 2.570968 1.536512 0.000000 4 C 3.924569 2.543545 1.528823 0.000000 5 C 5.130691 3.923291 2.560789 1.532874 0.000000 6 C 6.453992 5.102897 3.929258 2.560789 1.528823 7 C 7.671012 6.429145 5.102897 3.923291 2.543545 8 C 9.002820 7.671012 6.453992 5.130691 3.924569 9 H 9.845257 8.574104 7.279899 6.045946 4.721771 10 H 9.241916 7.869280 6.725802 5.346687 4.275646 11 H 9.150626 7.768071 6.667710 5.281974 4.254175 12 H 7.696063 6.548784 5.179449 4.170405 2.755555 13 H 7.759454 6.617091 5.210166 4.198844 2.747299 14 O 6.710580 5.304168 4.329459 2.918257 2.378230 15 H 7.552338 6.101335 5.210207 3.741366 3.219970 16 H 6.589968 5.179905 4.194725 2.772856 2.155220 17 H 5.247681 4.203060 2.792084 2.167825 1.099487 18 H 5.283620 4.238840 2.799909 2.157763 1.095647 19 H 4.209587 2.784907 2.149653 1.095647 2.157763 20 H 4.164924 2.720941 2.144663 1.099487 2.167825 21 H 2.805711 2.157322 1.106093 2.155220 2.772856 22 O 3.008755 2.453657 1.432213 2.378230 2.918257 23 H 2.685151 2.663725 1.959229 3.219970 3.741366 24 H 2.165341 1.097995 2.151127 2.747299 4.198844 25 H 2.161545 1.098597 2.153345 2.755555 4.170405 26 H 1.095290 2.181940 3.518927 4.721771 6.045946 27 H 1.097087 2.186600 2.869003 4.275646 5.346687 28 H 1.097961 2.187514 2.832119 4.254175 5.281974 6 7 8 9 10 6 C 0.000000 7 C 1.536512 0.000000 8 C 2.570968 1.532418 0.000000 9 H 3.518927 2.181940 1.095290 0.000000 10 H 2.869003 2.186600 1.097087 1.761803 0.000000 11 H 2.832119 2.187514 1.097961 1.768958 1.776586 12 H 2.153345 1.098597 2.161545 2.490591 3.083514 13 H 2.151127 1.097995 2.165341 2.521183 2.514121 14 O 1.432213 2.453657 3.008755 4.015300 2.749412 15 H 1.959229 2.663725 2.685151 3.723120 2.218244 16 H 1.106093 2.157322 2.805711 3.793462 3.222954 17 H 2.144663 2.720941 4.164924 4.814140 4.754569 18 H 2.149653 2.784907 4.209587 4.890865 4.436107 19 H 2.799909 4.238840 5.283620 6.259731 5.272879 20 H 2.792084 4.203060 5.247681 6.203998 5.539239 21 H 4.194725 5.179905 6.589968 7.326748 7.028624 22 O 4.329459 5.304168 6.710580 7.452620 6.877420 23 H 5.210207 6.101335 7.552338 8.242566 7.768487 24 H 5.210166 6.617091 7.759454 8.715327 7.805090 25 H 5.179449 6.548784 7.696063 8.627172 7.955379 26 H 7.279899 8.574104 9.845257 10.731674 10.047510 27 H 6.725802 7.869280 9.241916 10.047510 9.419477 28 H 6.667710 7.768071 9.150626 9.927834 9.511376 11 12 13 14 15 11 H 0.000000 12 H 2.541153 0.000000 13 H 3.087962 1.764960 0.000000 14 O 3.366927 3.381904 2.711599 0.000000 15 H 2.903637 3.642404 3.071124 0.968770 0.000000 16 H 2.619269 2.477177 3.057343 2.079292 2.273997 17 H 4.416904 2.473789 3.010425 3.325997 4.061234 18 H 4.776446 3.114963 2.535988 2.617130 3.534667 19 H 5.483402 4.729579 4.425221 2.581111 3.383565 20 H 5.167602 4.345349 4.724055 3.285151 3.914092 21 H 6.759505 5.019803 5.340992 4.905482 5.759281 22 O 7.138592 5.487598 5.109695 4.524724 5.481106 23 H 7.987729 6.181257 5.867288 5.481106 6.439805 24 H 7.884069 6.909293 6.763009 5.109695 5.867288 25 H 7.637443 6.598981 6.909293 5.487598 6.181257 26 H 9.927834 8.627172 8.715327 7.452620 8.242566 27 H 9.511376 7.955379 7.805090 6.877420 7.768487 28 H 9.274508 7.637443 7.884069 7.138592 7.987729 16 17 18 19 20 16 H 0.000000 17 H 2.497561 0.000000 18 H 3.058090 1.764298 0.000000 19 H 3.111560 3.068317 2.493543 0.000000 20 H 2.548472 2.527317 3.068317 1.764298 0.000000 21 H 4.367564 2.548472 3.111560 3.058090 2.497561 22 O 4.905482 3.285151 2.581111 2.617130 3.325997 23 H 5.759281 3.914092 3.383565 3.534667 4.061234 24 H 5.340992 4.724055 4.425221 2.535988 3.010425 25 H 5.019803 4.345349 4.729579 3.114963 2.473789 26 H 7.326748 6.203998 6.259731 4.890865 4.814140 27 H 7.028624 5.539239 5.272879 4.436107 4.754569 28 H 6.759505 5.167602 5.483402 4.776446 4.416904 21 22 23 24 25 21 H 0.000000 22 O 2.079292 0.000000 23 H 2.273997 0.968770 0.000000 24 H 3.057343 2.711599 3.071124 0.000000 25 H 2.477177 3.381904 3.642404 1.764960 0.000000 26 H 3.793462 4.015300 3.723120 2.521183 2.490591 27 H 3.222954 2.749412 2.218244 2.514121 3.083514 28 H 2.619269 3.366927 2.903637 3.087962 2.541153 26 27 28 26 H 0.000000 27 H 1.761803 0.000000 28 H 1.768958 1.776586 0.000000 Stoichiometry C8H18O2 Framework group C2[X(C8H18O2)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836187 3.495531 -0.300043 2 6 0 1.434275 2.876861 -0.286116 3 6 0 1.434275 1.342618 -0.202642 4 6 0 0.018370 0.766217 -0.186042 5 6 0 -0.018370 -0.766217 -0.186042 6 6 0 -1.434275 -1.342618 -0.202642 7 6 0 -1.434275 -2.876861 -0.286116 8 6 0 -2.836187 -3.495531 -0.300043 9 1 0 -2.786855 -4.585373 -0.397359 10 1 0 -3.378271 -3.281603 0.629462 11 1 0 -3.434713 -3.115585 -1.138449 12 1 0 -0.894911 -3.175810 -1.195309 13 1 0 -0.864959 -3.269009 0.566934 14 8 0 -2.082802 -0.883300 0.988858 15 1 0 -3.021860 -1.111814 0.922027 16 1 0 -1.968282 -0.945922 -1.086334 17 1 0 0.520708 -1.151389 -1.063487 18 1 0 0.505762 -1.139581 0.700708 19 1 0 -0.505762 1.139581 0.700708 20 1 0 -0.520708 1.151389 -1.063487 21 1 0 1.968282 0.945922 -1.086334 22 8 0 2.082802 0.883300 0.988858 23 1 0 3.021860 1.111814 0.922027 24 1 0 0.864959 3.269009 0.566934 25 1 0 0.894911 3.175810 -1.195309 26 1 0 2.786855 4.585373 -0.397359 27 1 0 3.378271 3.281603 0.629462 28 1 0 3.434713 3.115585 -1.138449 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9361106 0.4184375 0.4099714 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted cartesian basis functions of B symmetry. There are 93 symmetry adapted basis functions of A symmetry. There are 93 symmetry adapted basis functions of B symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 564.0267386480 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 186 RedAO= T EigKep= 1.72D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/385889/Gau-14201.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000104 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -466.130406109 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000029952 0.000036508 -0.000023502 2 6 0.000009816 0.000090789 0.000025321 3 6 -0.000058881 -0.000091201 0.000045507 4 6 -0.000018065 0.000029759 -0.000024738 5 6 0.000020920 0.000029160 0.000023152 6 6 0.000049678 -0.000098774 -0.000040392 7 6 -0.000001067 0.000089821 -0.000030185 8 6 -0.000026224 0.000040440 0.000021430 9 1 0.000000164 -0.000010345 0.000003372 10 1 -0.000000803 -0.000025514 -0.000007503 11 1 0.000009716 0.000001007 -0.000001254 12 1 0.000001967 -0.000016438 -0.000007137 13 1 -0.000035182 -0.000057149 0.000021873 14 8 -0.000038979 0.000056553 0.000034789 15 1 0.000010608 0.000006366 0.000020472 16 1 -0.000004684 0.000014791 0.000006361 17 1 -0.000000924 -0.000016399 -0.000014494 18 1 -0.000010492 -0.000011898 -0.000015826 19 1 0.000009334 -0.000011989 0.000016469 20 1 -0.000000626 -0.000015610 0.000015356 21 1 0.000006074 0.000013907 -0.000007134 22 8 0.000044169 0.000050574 -0.000037673 23 1 -0.000009997 0.000006252 -0.000020811 24 1 0.000029440 -0.000061372 -0.000018682 25 1 -0.000003527 -0.000015764 0.000008004 26 1 -0.000001171 -0.000010447 -0.000002813 27 1 -0.000001646 -0.000025032 0.000008864 28 1 -0.000009570 0.000002007 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098774 RMS 0.000031410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080083 RMS 0.000016814 Search for a local minimum. Step number 7 out of a maximum of 156 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= -8.15D-07 DEPred=-8.17D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 8.09D-03 DXMaxT set to 9.19D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00287 0.00293 0.00306 0.00306 Eigenvalues --- 0.00332 0.00356 0.01677 0.01736 0.03216 Eigenvalues --- 0.03393 0.03411 0.03682 0.04332 0.04529 Eigenvalues --- 0.04597 0.04744 0.04755 0.04789 0.04834 Eigenvalues --- 0.05012 0.05398 0.05410 0.05481 0.05490 Eigenvalues --- 0.07373 0.07680 0.08327 0.08416 0.08488 Eigenvalues --- 0.08777 0.12239 0.12272 0.12307 0.12319 Eigenvalues --- 0.15492 0.15895 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16099 0.16625 0.17592 Eigenvalues --- 0.19865 0.19943 0.21648 0.21943 0.21949 Eigenvalues --- 0.21981 0.24248 0.26417 0.26493 0.26825 Eigenvalues --- 0.27136 0.27642 0.28318 0.28855 0.28987 Eigenvalues --- 0.29178 0.29334 0.31229 0.34351 0.34482 Eigenvalues --- 0.34521 0.34564 0.35070 0.38221 0.38298 Eigenvalues --- 0.39934 0.43821 0.45190 0.46181 0.46974 Eigenvalues --- 0.50923 0.53632 0.53776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.43162633D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02722 -0.01553 -0.01870 0.00701 Iteration 1 RMS(Cart)= 0.00031973 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.32D-12 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89585 0.00001 0.00000 0.00004 0.00004 2.89589 R2 2.06980 0.00000 0.00000 0.00002 0.00002 2.06982 R3 2.07319 -0.00003 0.00000 -0.00008 -0.00008 2.07311 R4 2.07485 -0.00001 0.00001 0.00000 0.00001 2.07485 R5 2.90359 -0.00004 0.00000 -0.00014 -0.00014 2.90345 R6 2.07491 -0.00007 -0.00002 -0.00013 -0.00015 2.07476 R7 2.07605 0.00002 0.00006 -0.00001 0.00005 2.07610 R8 2.88906 0.00001 0.00000 0.00001 0.00001 2.88907 R9 2.09021 -0.00001 -0.00002 -0.00002 -0.00004 2.09018 R10 2.70649 0.00008 0.00003 0.00023 0.00026 2.70675 R11 2.89671 -0.00001 0.00002 0.00002 0.00004 2.89675 R12 2.07047 -0.00001 0.00000 -0.00003 -0.00003 2.07044 R13 2.07773 0.00002 0.00000 0.00005 0.00005 2.07778 R14 2.88906 0.00001 0.00000 0.00001 0.00001 2.88907 R15 2.07773 0.00002 0.00000 0.00005 0.00005 2.07778 R16 2.07047 -0.00001 0.00000 -0.00003 -0.00003 2.07044 R17 2.90359 -0.00004 0.00000 -0.00014 -0.00014 2.90345 R18 2.70649 0.00008 0.00003 0.00023 0.00026 2.70675 R19 2.09021 -0.00001 -0.00002 -0.00002 -0.00004 2.09018 R20 2.89585 0.00001 0.00000 0.00004 0.00004 2.89589 R21 2.07605 0.00002 0.00006 -0.00001 0.00005 2.07610 R22 2.07491 -0.00007 -0.00002 -0.00013 -0.00015 2.07476 R23 2.06980 0.00000 0.00000 0.00002 0.00002 2.06982 R24 2.07319 -0.00003 0.00000 -0.00008 -0.00008 2.07311 R25 2.07485 -0.00001 0.00001 0.00000 0.00001 2.07485 R26 1.83071 0.00002 0.00000 0.00004 0.00003 1.83074 R27 1.83071 0.00002 0.00000 0.00004 0.00003 1.83074 A1 1.94047 0.00000 0.00000 0.00002 0.00002 1.94050 A2 1.94508 0.00000 0.00004 0.00005 0.00010 1.94518 A3 1.94543 0.00000 -0.00004 -0.00004 -0.00008 1.94535 A4 1.86665 0.00000 0.00001 0.00008 0.00009 1.86675 A5 1.87657 -0.00001 -0.00002 -0.00012 -0.00014 1.87643 A6 1.88613 0.00000 0.00000 0.00001 0.00001 1.88613 A7 1.98626 -0.00002 -0.00001 -0.00007 -0.00008 1.98618 A8 1.91476 0.00001 -0.00003 0.00011 0.00008 1.91484 A9 1.90897 0.00001 0.00003 -0.00005 -0.00002 1.90895 A10 1.89064 0.00001 -0.00003 0.00014 0.00010 1.89074 A11 1.89302 0.00000 0.00006 -0.00005 0.00001 1.89304 A12 1.86630 0.00000 -0.00002 -0.00008 -0.00010 1.86620 A13 1.95741 0.00000 0.00000 0.00011 0.00012 1.95753 A14 1.89095 0.00001 -0.00005 0.00005 0.00000 1.89095 A15 1.94489 -0.00003 0.00004 -0.00024 -0.00020 1.94469 A16 1.89714 0.00000 -0.00002 0.00008 0.00006 1.89720 A17 1.86442 0.00003 -0.00002 0.00015 0.00013 1.86456 A18 1.90818 -0.00001 0.00004 -0.00015 -0.00011 1.90807 A19 1.98135 -0.00001 0.00000 -0.00003 -0.00003 1.98131 A20 1.90007 0.00002 0.00005 0.00024 0.00029 1.90036 A21 1.88951 0.00001 -0.00004 0.00004 0.00000 1.88951 A22 1.90626 -0.00001 0.00002 -0.00003 -0.00001 1.90625 A23 1.91608 -0.00001 -0.00002 -0.00016 -0.00018 1.91590 A24 1.86708 0.00000 -0.00001 -0.00005 -0.00006 1.86702 A25 1.98135 -0.00001 0.00000 -0.00003 -0.00003 1.98131 A26 1.91608 -0.00001 -0.00002 -0.00016 -0.00018 1.91590 A27 1.90626 -0.00001 0.00002 -0.00003 -0.00001 1.90625 A28 1.88951 0.00001 -0.00004 0.00004 0.00000 1.88951 A29 1.90007 0.00002 0.00005 0.00024 0.00029 1.90036 A30 1.86708 0.00000 -0.00001 -0.00005 -0.00006 1.86702 A31 1.95741 0.00000 0.00000 0.00011 0.00012 1.95753 A32 1.86442 0.00003 -0.00002 0.00015 0.00013 1.86456 A33 1.89714 0.00000 -0.00002 0.00008 0.00006 1.89720 A34 1.94489 -0.00003 0.00004 -0.00024 -0.00020 1.94469 A35 1.89095 0.00001 -0.00005 0.00005 0.00000 1.89095 A36 1.90818 -0.00001 0.00004 -0.00015 -0.00011 1.90807 A37 1.98626 -0.00002 -0.00001 -0.00007 -0.00008 1.98618 A38 1.89302 0.00000 0.00006 -0.00005 0.00001 1.89304 A39 1.89064 0.00001 -0.00003 0.00014 0.00010 1.89074 A40 1.90897 0.00001 0.00003 -0.00005 -0.00002 1.90895 A41 1.91476 0.00001 -0.00003 0.00011 0.00008 1.91484 A42 1.86630 0.00000 -0.00002 -0.00008 -0.00010 1.86620 A43 1.94047 0.00000 0.00000 0.00002 0.00002 1.94050 A44 1.94508 0.00000 0.00004 0.00005 0.00010 1.94518 A45 1.94543 0.00000 -0.00004 -0.00004 -0.00008 1.94535 A46 1.86665 0.00000 0.00001 0.00008 0.00009 1.86675 A47 1.87657 -0.00001 -0.00002 -0.00012 -0.00014 1.87643 A48 1.88613 0.00000 0.00000 0.00001 0.00001 1.88613 A49 1.88167 0.00000 -0.00002 -0.00001 -0.00003 1.88164 A50 1.88167 0.00000 -0.00002 -0.00001 -0.00003 1.88164 D1 3.10509 -0.00001 0.00009 -0.00006 0.00003 3.10512 D2 -1.05687 0.00000 0.00001 0.00015 0.00016 -1.05671 D3 0.98505 0.00000 -0.00001 0.00009 0.00008 0.98513 D4 -1.09733 0.00000 0.00013 0.00009 0.00023 -1.09710 D5 1.02389 0.00000 0.00006 0.00030 0.00036 1.02425 D6 3.06581 0.00001 0.00003 0.00024 0.00028 3.06609 D7 1.01154 0.00000 0.00014 0.00011 0.00025 1.01179 D8 3.13276 0.00000 0.00006 0.00032 0.00038 3.13315 D9 -1.10850 0.00001 0.00004 0.00026 0.00030 -1.10821 D10 3.13795 0.00000 -0.00009 -0.00015 -0.00024 3.13771 D11 -1.05125 0.00001 -0.00014 0.00004 -0.00010 -1.05135 D12 1.04871 -0.00001 -0.00010 -0.00026 -0.00036 1.04836 D13 1.00338 0.00000 -0.00001 -0.00035 -0.00036 1.00302 D14 3.09736 0.00001 -0.00006 -0.00015 -0.00022 3.09714 D15 -1.08586 -0.00002 -0.00002 -0.00045 -0.00048 -1.08633 D16 -1.01635 0.00000 -0.00001 -0.00030 -0.00031 -1.01665 D17 1.07763 0.00001 -0.00006 -0.00011 -0.00016 1.07747 D18 -3.10559 -0.00002 -0.00001 -0.00041 -0.00042 -3.10601 D19 3.08260 0.00001 -0.00010 0.00011 0.00002 3.08262 D20 -1.07335 0.00000 -0.00004 0.00023 0.00019 -1.07316 D21 0.95044 0.00001 -0.00004 0.00031 0.00027 0.95071 D22 0.99223 0.00000 -0.00003 -0.00006 -0.00009 0.99214 D23 3.11947 0.00000 0.00003 0.00005 0.00008 3.11955 D24 -1.13993 0.00001 0.00002 0.00014 0.00016 -1.13977 D25 -1.06494 -0.00001 -0.00006 -0.00001 -0.00007 -1.06501 D26 1.06229 -0.00001 0.00000 0.00011 0.00011 1.06240 D27 3.08608 0.00000 0.00000 0.00019 0.00019 3.08626 D28 -1.16350 0.00002 0.00004 0.00070 0.00074 -1.16276 D29 2.97621 0.00001 0.00002 0.00060 0.00062 2.97684 D30 0.92630 0.00000 0.00003 0.00051 0.00054 0.92684 D31 -3.11791 0.00001 0.00013 -0.00010 0.00003 -3.11787 D32 -1.00056 0.00001 0.00007 -0.00019 -0.00012 -1.00068 D33 1.04149 0.00000 0.00005 -0.00036 -0.00031 1.04118 D34 1.04149 0.00000 0.00005 -0.00036 -0.00031 1.04118 D35 -3.12434 0.00000 -0.00001 -0.00045 -0.00046 -3.12481 D36 -1.08230 -0.00002 -0.00003 -0.00062 -0.00065 -1.08295 D37 -1.00056 0.00001 0.00007 -0.00019 -0.00012 -1.00068 D38 1.11679 0.00001 0.00000 -0.00028 -0.00028 1.11652 D39 -3.12434 0.00000 -0.00001 -0.00045 -0.00046 -3.12481 D40 3.08260 0.00001 -0.00010 0.00011 0.00002 3.08262 D41 -1.06494 -0.00001 -0.00006 -0.00001 -0.00007 -1.06501 D42 0.99223 0.00000 -0.00003 -0.00006 -0.00009 0.99214 D43 0.95044 0.00001 -0.00004 0.00031 0.00027 0.95071 D44 3.08608 0.00000 0.00000 0.00019 0.00019 3.08626 D45 -1.13993 0.00001 0.00002 0.00014 0.00016 -1.13977 D46 -1.07335 0.00000 -0.00004 0.00023 0.00019 -1.07316 D47 1.06229 -0.00001 0.00000 0.00011 0.00011 1.06240 D48 3.11947 0.00000 0.00003 0.00005 0.00008 3.11955 D49 3.13795 0.00000 -0.00009 -0.00015 -0.00024 3.13771 D50 -1.01635 0.00000 -0.00001 -0.00030 -0.00031 -1.01665 D51 1.00338 0.00000 -0.00001 -0.00035 -0.00036 1.00302 D52 1.04871 -0.00001 -0.00010 -0.00026 -0.00036 1.04836 D53 -3.10559 -0.00002 -0.00001 -0.00041 -0.00042 -3.10601 D54 -1.08586 -0.00002 -0.00002 -0.00045 -0.00048 -1.08633 D55 -1.05125 0.00001 -0.00014 0.00004 -0.00010 -1.05135 D56 1.07763 0.00001 -0.00006 -0.00011 -0.00016 1.07747 D57 3.09736 0.00001 -0.00006 -0.00015 -0.00022 3.09714 D58 2.97621 0.00001 0.00002 0.00060 0.00062 2.97684 D59 -1.16350 0.00002 0.00004 0.00070 0.00074 -1.16276 D60 0.92630 0.00000 0.00003 0.00051 0.00054 0.92684 D61 3.10509 -0.00001 0.00009 -0.00006 0.00003 3.10512 D62 -1.09733 0.00000 0.00013 0.00009 0.00023 -1.09710 D63 1.01154 0.00000 0.00014 0.00011 0.00025 1.01179 D64 0.98505 0.00000 -0.00001 0.00009 0.00008 0.98513 D65 3.06581 0.00001 0.00003 0.00024 0.00028 3.06609 D66 -1.10850 0.00001 0.00004 0.00026 0.00030 -1.10821 D67 -1.05687 0.00000 0.00001 0.00015 0.00016 -1.05671 D68 1.02389 0.00000 0.00006 0.00030 0.00036 1.02425 D69 3.13276 0.00000 0.00006 0.00032 0.00038 3.13315 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001534 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.169746D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,26) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,28) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5365 -DE/DX = 0.0 ! ! R6 R(2,24) 1.098 -DE/DX = -0.0001 ! ! R7 R(2,25) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5288 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1061 -DE/DX = 0.0 ! ! R10 R(3,22) 1.4322 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.5329 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,20) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5288 -DE/DX = 0.0 ! ! R15 R(5,17) 1.0995 -DE/DX = 0.0 ! ! R16 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5365 -DE/DX = 0.0 ! ! R18 R(6,14) 1.4322 -DE/DX = 0.0001 ! ! R19 R(6,16) 1.1061 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5324 -DE/DX = 0.0 ! ! R21 R(7,12) 1.0986 -DE/DX = 0.0 ! ! R22 R(7,13) 1.098 -DE/DX = -0.0001 ! ! R23 R(8,9) 1.0953 -DE/DX = 0.0 ! ! R24 R(8,10) 1.0971 -DE/DX = 0.0 ! ! R25 R(8,11) 1.098 -DE/DX = 0.0 ! ! R26 R(14,15) 0.9688 -DE/DX = 0.0 ! ! R27 R(22,23) 0.9688 -DE/DX = 0.0 ! ! A1 A(2,1,26) 111.181 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.445 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.4651 -DE/DX = 0.0 ! ! A4 A(26,1,27) 106.9513 -DE/DX = 0.0 ! ! A5 A(26,1,28) 107.5196 -DE/DX = 0.0 ! ! A6 A(27,1,28) 108.0671 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8046 -DE/DX = 0.0 ! ! A8 A(1,2,24) 109.7076 -DE/DX = 0.0 ! ! A9 A(1,2,25) 109.3759 -DE/DX = 0.0 ! ! A10 A(3,2,24) 108.3254 -DE/DX = 0.0 ! ! A11 A(3,2,25) 108.4621 -DE/DX = 0.0 ! ! A12 A(24,2,25) 106.9311 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1515 -DE/DX = 0.0 ! ! A14 A(2,3,21) 108.3435 -DE/DX = 0.0 ! ! A15 A(2,3,22) 111.4339 -DE/DX = 0.0 ! ! A16 A(4,3,21) 108.6983 -DE/DX = 0.0 ! ! A17 A(4,3,22) 106.8235 -DE/DX = 0.0 ! ! A18 A(21,3,22) 109.3308 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5227 -DE/DX = 0.0 ! ! A20 A(3,4,19) 108.8658 -DE/DX = 0.0 ! ! A21 A(3,4,20) 108.2608 -DE/DX = 0.0 ! ! A22 A(5,4,19) 109.2206 -DE/DX = 0.0 ! ! A23 A(5,4,20) 109.7835 -DE/DX = 0.0 ! ! A24 A(19,4,20) 106.9757 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.5227 -DE/DX = 0.0 ! ! A26 A(4,5,17) 109.7835 -DE/DX = 0.0 ! ! A27 A(4,5,18) 109.2206 -DE/DX = 0.0 ! ! A28 A(6,5,17) 108.2608 -DE/DX = 0.0 ! ! A29 A(6,5,18) 108.8658 -DE/DX = 0.0 ! ! A30 A(17,5,18) 106.9757 -DE/DX = 0.0 ! ! A31 A(5,6,7) 112.1515 -DE/DX = 0.0 ! ! A32 A(5,6,14) 106.8235 -DE/DX = 0.0 ! ! A33 A(5,6,16) 108.6983 -DE/DX = 0.0 ! ! A34 A(7,6,14) 111.4339 -DE/DX = 0.0 ! ! A35 A(7,6,16) 108.3435 -DE/DX = 0.0 ! ! A36 A(14,6,16) 109.3308 -DE/DX = 0.0 ! ! A37 A(6,7,8) 113.8046 -DE/DX = 0.0 ! ! A38 A(6,7,12) 108.4621 -DE/DX = 0.0 ! ! A39 A(6,7,13) 108.3254 -DE/DX = 0.0 ! ! A40 A(8,7,12) 109.3759 -DE/DX = 0.0 ! ! A41 A(8,7,13) 109.7076 -DE/DX = 0.0 ! ! A42 A(12,7,13) 106.9311 -DE/DX = 0.0 ! ! A43 A(7,8,9) 111.181 -DE/DX = 0.0 ! ! A44 A(7,8,10) 111.445 -DE/DX = 0.0 ! ! A45 A(7,8,11) 111.4651 -DE/DX = 0.0 ! ! A46 A(9,8,10) 106.9513 -DE/DX = 0.0 ! ! A47 A(9,8,11) 107.5196 -DE/DX = 0.0 ! ! A48 A(10,8,11) 108.0671 -DE/DX = 0.0 ! ! A49 A(6,14,15) 107.8116 -DE/DX = 0.0 ! ! A50 A(3,22,23) 107.8116 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) 177.9088 -DE/DX = 0.0 ! ! D2 D(26,1,2,24) -60.5542 -DE/DX = 0.0 ! ! D3 D(26,1,2,25) 56.4391 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) -62.8723 -DE/DX = 0.0 ! ! D5 D(27,1,2,24) 58.6647 -DE/DX = 0.0 ! ! D6 D(27,1,2,25) 175.658 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) 57.9571 -DE/DX = 0.0 ! ! D8 D(28,1,2,24) 179.4942 -DE/DX = 0.0 ! ! D9 D(28,1,2,25) -63.5126 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.7912 -DE/DX = 0.0 ! ! D11 D(1,2,3,21) -60.2325 -DE/DX = 0.0 ! ! D12 D(1,2,3,22) 60.0867 -DE/DX = 0.0 ! ! D13 D(24,2,3,4) 57.4894 -DE/DX = 0.0 ! ! D14 D(24,2,3,21) 177.4657 -DE/DX = 0.0 ! ! D15 D(24,2,3,22) -62.2151 -DE/DX = 0.0 ! ! D16 D(25,2,3,4) -58.2325 -DE/DX = 0.0 ! ! D17 D(25,2,3,21) 61.7439 -DE/DX = 0.0 ! ! D18 D(25,2,3,22) -177.9369 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.62 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) -61.4983 -DE/DX = 0.0 ! ! D21 D(2,3,4,20) 54.456 -DE/DX = 0.0 ! ! D22 D(21,3,4,5) 56.8506 -DE/DX = 0.0 ! ! D23 D(21,3,4,19) 178.7322 -DE/DX = 0.0 ! ! D24 D(21,3,4,20) -65.3134 -DE/DX = 0.0 ! ! D25 D(22,3,4,5) -61.0168 -DE/DX = 0.0 ! ! D26 D(22,3,4,19) 60.8649 -DE/DX = 0.0 ! ! D27 D(22,3,4,20) 176.8192 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) -66.6635 -DE/DX = 0.0 ! ! D29 D(4,3,22,23) 170.5245 -DE/DX = 0.0 ! ! D30 D(21,3,22,23) 53.073 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -178.643 -DE/DX = 0.0 ! ! D32 D(3,4,5,17) -57.3277 -DE/DX = 0.0 ! ! D33 D(3,4,5,18) 59.673 -DE/DX = 0.0 ! ! D34 D(19,4,5,6) 59.673 -DE/DX = 0.0 ! ! D35 D(19,4,5,17) -179.0118 -DE/DX = 0.0 ! ! D36 D(19,4,5,18) -62.0111 -DE/DX = 0.0 ! ! D37 D(20,4,5,6) -57.3277 -DE/DX = 0.0 ! ! D38 D(20,4,5,17) 63.9875 -DE/DX = 0.0 ! ! D39 D(20,4,5,18) -179.0118 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) 176.62 -DE/DX = 0.0 ! ! D41 D(4,5,6,14) -61.0168 -DE/DX = 0.0 ! ! D42 D(4,5,6,16) 56.8506 -DE/DX = 0.0 ! ! D43 D(17,5,6,7) 54.456 -DE/DX = 0.0 ! ! D44 D(17,5,6,14) 176.8192 -DE/DX = 0.0 ! ! D45 D(17,5,6,16) -65.3134 -DE/DX = 0.0 ! ! D46 D(18,5,6,7) -61.4983 -DE/DX = 0.0 ! ! D47 D(18,5,6,14) 60.8649 -DE/DX = 0.0 ! ! D48 D(18,5,6,16) 178.7322 -DE/DX = 0.0 ! ! D49 D(5,6,7,8) 179.7912 -DE/DX = 0.0 ! ! D50 D(5,6,7,12) -58.2325 -DE/DX = 0.0 ! ! D51 D(5,6,7,13) 57.4894 -DE/DX = 0.0 ! ! D52 D(14,6,7,8) 60.0867 -DE/DX = 0.0 ! ! D53 D(14,6,7,12) -177.9369 -DE/DX = 0.0 ! ! D54 D(14,6,7,13) -62.2151 -DE/DX = 0.0 ! ! D55 D(16,6,7,8) -60.2325 -DE/DX = 0.0 ! ! D56 D(16,6,7,12) 61.7439 -DE/DX = 0.0 ! ! D57 D(16,6,7,13) 177.4657 -DE/DX = 0.0 ! ! D58 D(5,6,14,15) 170.5245 -DE/DX = 0.0 ! ! D59 D(7,6,14,15) -66.6635 -DE/DX = 0.0 ! ! D60 D(16,6,14,15) 53.073 -DE/DX = 0.0 ! ! D61 D(6,7,8,9) 177.9088 -DE/DX = 0.0 ! ! D62 D(6,7,8,10) -62.8723 -DE/DX = 0.0 ! ! D63 D(6,7,8,11) 57.9571 -DE/DX = 0.0 ! ! D64 D(12,7,8,9) 56.4391 -DE/DX = 0.0 ! ! D65 D(12,7,8,10) 175.658 -DE/DX = 0.0 ! ! D66 D(12,7,8,11) -63.5126 -DE/DX = 0.0 ! ! D67 D(13,7,8,9) -60.5542 -DE/DX = 0.0 ! ! D68 D(13,7,8,10) 58.6647 -DE/DX = 0.0 ! ! D69 D(13,7,8,11) 179.4942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009876 -0.112114 -0.001096 2 6 0 0.010452 -0.057918 1.530228 3 6 0 1.424317 -0.026638 2.130959 4 6 0 1.400457 0.032273 3.658461 5 6 0 2.794237 -0.018125 4.294495 6 6 0 2.768771 0.007637 5.822888 7 6 0 4.174561 -0.127774 6.428108 8 6 0 4.193542 -0.101390 7.960181 9 1 0 5.209612 -0.237698 8.345775 10 1 0 3.829701 0.857648 8.349366 11 1 0 3.569530 -0.899452 8.383528 12 1 0 4.616446 -1.069298 6.074291 13 1 0 4.799057 0.685772 6.036011 14 8 0 2.150440 1.241250 6.206425 15 1 0 1.989552 1.207818 7.161157 16 1 0 2.152436 -0.837893 6.181568 17 1 0 3.316778 -0.930862 3.973974 18 1 0 3.385415 0.831683 3.935640 19 1 0 0.895069 0.953248 3.969635 20 1 0 0.793028 -0.807189 4.026162 21 1 0 1.955160 -0.945782 1.819796 22 8 0 2.157920 1.119098 1.683356 23 1 0 2.312343 1.019073 0.732217 24 1 0 -0.531516 0.832021 1.876457 25 1 0 -0.519393 -0.931994 1.932933 26 1 0 -1.035361 -0.170140 -0.381457 27 1 0 0.443890 0.785009 -0.440261 28 1 0 0.533024 -0.988295 -0.379362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532418 0.000000 3 C 2.570968 1.536512 0.000000 4 C 3.924569 2.543545 1.528823 0.000000 5 C 5.130691 3.923291 2.560789 1.532874 0.000000 6 C 6.453992 5.102897 3.929258 2.560789 1.528823 7 C 7.671012 6.429145 5.102897 3.923291 2.543545 8 C 9.002820 7.671012 6.453992 5.130691 3.924569 9 H 9.845257 8.574104 7.279899 6.045946 4.721771 10 H 9.241916 7.869280 6.725802 5.346687 4.275646 11 H 9.150626 7.768071 6.667710 5.281974 4.254175 12 H 7.696063 6.548784 5.179449 4.170405 2.755555 13 H 7.759454 6.617091 5.210166 4.198844 2.747299 14 O 6.710580 5.304168 4.329459 2.918257 2.378230 15 H 7.552338 6.101335 5.210207 3.741366 3.219970 16 H 6.589968 5.179905 4.194725 2.772856 2.155220 17 H 5.247681 4.203060 2.792084 2.167825 1.099487 18 H 5.283620 4.238840 2.799909 2.157763 1.095647 19 H 4.209587 2.784907 2.149653 1.095647 2.157763 20 H 4.164924 2.720941 2.144663 1.099487 2.167825 21 H 2.805711 2.157322 1.106093 2.155220 2.772856 22 O 3.008755 2.453657 1.432213 2.378230 2.918257 23 H 2.685151 2.663725 1.959229 3.219970 3.741366 24 H 2.165341 1.097995 2.151127 2.747299 4.198844 25 H 2.161545 1.098597 2.153345 2.755555 4.170405 26 H 1.095290 2.181940 3.518927 4.721771 6.045946 27 H 1.097087 2.186600 2.869003 4.275646 5.346687 28 H 1.097961 2.187514 2.832119 4.254175 5.281974 6 7 8 9 10 6 C 0.000000 7 C 1.536512 0.000000 8 C 2.570968 1.532418 0.000000 9 H 3.518927 2.181940 1.095290 0.000000 10 H 2.869003 2.186600 1.097087 1.761803 0.000000 11 H 2.832119 2.187514 1.097961 1.768958 1.776586 12 H 2.153345 1.098597 2.161545 2.490591 3.083514 13 H 2.151127 1.097995 2.165341 2.521183 2.514121 14 O 1.432213 2.453657 3.008755 4.015300 2.749412 15 H 1.959229 2.663725 2.685151 3.723120 2.218244 16 H 1.106093 2.157322 2.805711 3.793462 3.222954 17 H 2.144663 2.720941 4.164924 4.814140 4.754569 18 H 2.149653 2.784907 4.209587 4.890865 4.436107 19 H 2.799909 4.238840 5.283620 6.259731 5.272879 20 H 2.792084 4.203060 5.247681 6.203998 5.539239 21 H 4.194725 5.179905 6.589968 7.326748 7.028624 22 O 4.329459 5.304168 6.710580 7.452620 6.877420 23 H 5.210207 6.101335 7.552338 8.242566 7.768487 24 H 5.210166 6.617091 7.759454 8.715327 7.805090 25 H 5.179449 6.548784 7.696063 8.627172 7.955379 26 H 7.279899 8.574104 9.845257 10.731674 10.047510 27 H 6.725802 7.869280 9.241916 10.047510 9.419477 28 H 6.667710 7.768071 9.150626 9.927834 9.511376 11 12 13 14 15 11 H 0.000000 12 H 2.541153 0.000000 13 H 3.087962 1.764960 0.000000 14 O 3.366927 3.381904 2.711599 0.000000 15 H 2.903637 3.642404 3.071124 0.968770 0.000000 16 H 2.619269 2.477177 3.057343 2.079292 2.273997 17 H 4.416904 2.473789 3.010425 3.325997 4.061234 18 H 4.776446 3.114963 2.535988 2.617130 3.534667 19 H 5.483402 4.729579 4.425221 2.581111 3.383565 20 H 5.167602 4.345349 4.724055 3.285151 3.914092 21 H 6.759505 5.019803 5.340992 4.905482 5.759281 22 O 7.138592 5.487598 5.109695 4.524724 5.481106 23 H 7.987729 6.181257 5.867288 5.481106 6.439805 24 H 7.884069 6.909293 6.763009 5.109695 5.867288 25 H 7.637443 6.598981 6.909293 5.487598 6.181257 26 H 9.927834 8.627172 8.715327 7.452620 8.242566 27 H 9.511376 7.955379 7.805090 6.877420 7.768487 28 H 9.274508 7.637443 7.884069 7.138592 7.987729 16 17 18 19 20 16 H 0.000000 17 H 2.497561 0.000000 18 H 3.058090 1.764298 0.000000 19 H 3.111560 3.068317 2.493543 0.000000 20 H 2.548472 2.527317 3.068317 1.764298 0.000000 21 H 4.367564 2.548472 3.111560 3.058090 2.497561 22 O 4.905482 3.285151 2.581111 2.617130 3.325997 23 H 5.759281 3.914092 3.383565 3.534667 4.061234 24 H 5.340992 4.724055 4.425221 2.535988 3.010425 25 H 5.019803 4.345349 4.729579 3.114963 2.473789 26 H 7.326748 6.203998 6.259731 4.890865 4.814140 27 H 7.028624 5.539239 5.272879 4.436107 4.754569 28 H 6.759505 5.167602 5.483402 4.776446 4.416904 21 22 23 24 25 21 H 0.000000 22 O 2.079292 0.000000 23 H 2.273997 0.968770 0.000000 24 H 3.057343 2.711599 3.071124 0.000000 25 H 2.477177 3.381904 3.642404 1.764960 0.000000 26 H 3.793462 4.015300 3.723120 2.521183 2.490591 27 H 3.222954 2.749412 2.218244 2.514121 3.083514 28 H 2.619269 3.366927 2.903637 3.087962 2.541153 26 27 28 26 H 0.000000 27 H 1.761803 0.000000 28 H 1.768958 1.776586 0.000000 Stoichiometry C8H18O2 Framework group C2[X(C8H18O2)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836187 3.495531 -0.300043 2 6 0 1.434275 2.876861 -0.286116 3 6 0 1.434275 1.342618 -0.202642 4 6 0 0.018370 0.766217 -0.186042 5 6 0 -0.018370 -0.766217 -0.186042 6 6 0 -1.434275 -1.342618 -0.202642 7 6 0 -1.434275 -2.876861 -0.286116 8 6 0 -2.836187 -3.495531 -0.300043 9 1 0 -2.786855 -4.585373 -0.397359 10 1 0 -3.378271 -3.281603 0.629462 11 1 0 -3.434713 -3.115585 -1.138449 12 1 0 -0.894911 -3.175810 -1.195309 13 1 0 -0.864959 -3.269009 0.566934 14 8 0 -2.082802 -0.883300 0.988858 15 1 0 -3.021860 -1.111814 0.922027 16 1 0 -1.968282 -0.945922 -1.086334 17 1 0 0.520708 -1.151389 -1.063487 18 1 0 0.505762 -1.139581 0.700708 19 1 0 -0.505762 1.139581 0.700708 20 1 0 -0.520708 1.151389 -1.063487 21 1 0 1.968282 0.945922 -1.086334 22 8 0 2.082802 0.883300 0.988858 23 1 0 3.021860 1.111814 0.922027 24 1 0 0.864959 3.269009 0.566934 25 1 0 0.894911 3.175810 -1.195309 26 1 0 2.786855 4.585373 -0.397359 27 1 0 3.378271 3.281603 0.629462 28 1 0 3.434713 3.115585 -1.138449 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9361106 0.4184375 0.4099714 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13378 -19.13378 -10.22548 -10.22548 -10.17792 Alpha occ. eigenvalues -- -10.17792 -10.17633 -10.17633 -10.16744 -10.16723 Alpha occ. eigenvalues -- -1.00703 -1.00599 -0.79123 -0.77403 -0.74937 Alpha occ. eigenvalues -- -0.69745 -0.64145 -0.59531 -0.56647 -0.56474 Alpha occ. eigenvalues -- -0.51706 -0.50476 -0.45611 -0.45024 -0.42689 Alpha occ. eigenvalues -- -0.42622 -0.41692 -0.39766 -0.39481 -0.37113 Alpha occ. eigenvalues -- -0.36477 -0.35087 -0.34856 -0.34743 -0.33828 Alpha occ. eigenvalues -- -0.32996 -0.32851 -0.31068 -0.29706 -0.25949 Alpha occ. eigenvalues -- -0.25347 Alpha virt. eigenvalues -- 0.07059 0.07078 0.11515 0.11902 0.12942 Alpha virt. eigenvalues -- 0.13248 0.13883 0.14331 0.15113 0.15543 Alpha virt. eigenvalues -- 0.16941 0.17988 0.18772 0.19325 0.19510 Alpha virt. eigenvalues -- 0.20434 0.21171 0.21269 0.22567 0.23288 Alpha virt. eigenvalues -- 0.24423 0.25085 0.26155 0.27625 0.28699 Alpha virt. eigenvalues -- 0.31337 0.31629 0.48446 0.52093 0.52189 Alpha virt. eigenvalues -- 0.54851 0.55005 0.55920 0.58379 0.58777 Alpha virt. eigenvalues -- 0.59983 0.61481 0.61483 0.64715 0.65826 Alpha virt. eigenvalues -- 0.67410 0.69307 0.71576 0.73110 0.75522 Alpha virt. eigenvalues -- 0.76902 0.81309 0.81802 0.81846 0.82247 Alpha virt. eigenvalues -- 0.83905 0.84836 0.87207 0.87615 0.87889 Alpha virt. eigenvalues -- 0.89882 0.90767 0.90861 0.92157 0.93295 Alpha virt. eigenvalues -- 0.94165 0.94848 0.96163 0.96255 0.96356 Alpha virt. eigenvalues -- 0.98046 0.98805 0.99156 1.00960 1.05151 Alpha virt. eigenvalues -- 1.09515 1.09600 1.10994 1.14559 1.22460 Alpha virt. eigenvalues -- 1.24788 1.26524 1.29791 1.33308 1.40017 Alpha virt. eigenvalues -- 1.41058 1.43515 1.46772 1.56983 1.57792 Alpha virt. eigenvalues -- 1.62418 1.64794 1.65069 1.69579 1.69683 Alpha virt. eigenvalues -- 1.72147 1.75289 1.78335 1.78820 1.81736 Alpha virt. eigenvalues -- 1.85921 1.89490 1.89962 1.91967 1.92173 Alpha virt. eigenvalues -- 1.96146 1.96795 1.97939 2.00451 2.00908 Alpha virt. eigenvalues -- 2.02895 2.06087 2.06941 2.07863 2.11899 Alpha virt. eigenvalues -- 2.18694 2.18829 2.23459 2.25619 2.28500 Alpha virt. eigenvalues -- 2.28815 2.30749 2.34865 2.35685 2.39539 Alpha virt. eigenvalues -- 2.40093 2.45194 2.47017 2.47526 2.55288 Alpha virt. eigenvalues -- 2.58984 2.60920 2.61325 2.64052 2.66815 Alpha virt. eigenvalues -- 2.73818 2.84433 2.84638 2.89321 2.96857 Alpha virt. eigenvalues -- 3.78067 3.79857 4.14598 4.18006 4.24835 Alpha virt. eigenvalues -- 4.37087 4.40098 4.44987 4.53249 4.62999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104723 0.357859 -0.033748 0.004175 -0.000131 0.000001 2 C 0.357859 5.089825 0.368977 -0.046774 0.004622 -0.000062 3 C -0.033748 0.368977 4.740906 0.382341 -0.028993 0.002957 4 C 0.004175 -0.046774 0.382341 5.056524 0.363838 -0.028993 5 C -0.000131 0.004622 -0.028993 0.363838 5.056524 0.382341 6 C 0.000001 -0.000062 0.002957 -0.028993 0.382341 4.740906 7 C 0.000000 0.000001 -0.000062 0.004622 -0.046774 0.368977 8 C 0.000000 0.000000 0.000001 -0.000131 0.004175 -0.033748 9 H 0.000000 0.000000 0.000000 0.000001 -0.000094 0.003716 10 H 0.000000 0.000000 0.000000 -0.000003 0.000065 -0.006475 11 H 0.000000 0.000000 0.000000 -0.000001 0.000018 -0.003692 12 H 0.000000 0.000000 -0.000007 -0.000160 -0.002128 -0.028653 13 H 0.000000 0.000000 -0.000001 -0.000013 -0.006608 -0.033247 14 O 0.000000 0.000004 0.000161 -0.001039 -0.056588 0.238407 15 H 0.000000 0.000000 0.000003 0.000201 0.007431 -0.022080 16 H 0.000000 -0.000009 -0.000086 -0.007707 -0.051324 0.359829 17 H 0.000000 0.000024 -0.003347 -0.041277 0.359681 -0.037153 18 H -0.000001 0.000271 -0.006777 -0.036205 0.364107 -0.030711 19 H -0.000036 -0.008030 -0.030711 0.364107 -0.036205 -0.006777 20 H 0.000035 -0.001883 -0.037153 0.359681 -0.041277 -0.003347 21 H -0.006170 -0.067355 0.359829 -0.051324 -0.007707 -0.000086 22 O -0.004109 -0.050459 0.238407 -0.056588 -0.001039 0.000161 23 H 0.006556 -0.006179 -0.022080 0.007431 0.000201 0.000003 24 H -0.039748 0.364692 -0.033247 -0.006608 -0.000013 -0.000001 25 H -0.037530 0.345103 -0.028653 -0.002128 -0.000160 -0.000007 26 H 0.374328 -0.025842 0.003716 -0.000094 0.000001 0.000000 27 H 0.365866 -0.036177 -0.006475 0.000065 -0.000003 0.000000 28 H 0.373262 -0.036958 -0.003692 0.000018 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000062 0.000001 0.000000 0.000000 0.000000 -0.000007 4 C 0.004622 -0.000131 0.000001 -0.000003 -0.000001 -0.000160 5 C -0.046774 0.004175 -0.000094 0.000065 0.000018 -0.002128 6 C 0.368977 -0.033748 0.003716 -0.006475 -0.003692 -0.028653 7 C 5.089825 0.357859 -0.025842 -0.036177 -0.036958 0.345103 8 C 0.357859 5.104723 0.374328 0.365866 0.373262 -0.037530 9 H -0.025842 0.374328 0.561812 -0.029494 -0.030245 -0.003098 10 H -0.036177 0.365866 -0.029494 0.588264 -0.033913 0.005968 11 H -0.036958 0.373262 -0.030245 -0.033913 0.584028 -0.003731 12 H 0.345103 -0.037530 -0.003098 0.005968 -0.003731 0.621846 13 H 0.364692 -0.039748 -0.002380 -0.003894 0.005250 -0.033424 14 O -0.050459 -0.004109 0.000164 0.006967 -0.000314 0.003822 15 H -0.006179 0.006556 -0.000170 0.003957 0.000073 -0.000076 16 H -0.067355 -0.006170 -0.000065 0.000591 0.005812 0.000878 17 H -0.001883 0.000035 -0.000003 0.000001 0.000003 0.003407 18 H -0.008030 -0.000036 0.000001 0.000021 0.000009 0.000289 19 H 0.000271 -0.000001 0.000000 -0.000002 0.000000 -0.000012 20 H 0.000024 0.000000 0.000000 0.000000 -0.000001 0.000006 21 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 2 C 0.000000 0.000004 0.000000 -0.000009 0.000024 0.000271 3 C -0.000001 0.000161 0.000003 -0.000086 -0.003347 -0.006777 4 C -0.000013 -0.001039 0.000201 -0.007707 -0.041277 -0.036205 5 C -0.006608 -0.056588 0.007431 -0.051324 0.359681 0.364107 6 C -0.033247 0.238407 -0.022080 0.359829 -0.037153 -0.030711 7 C 0.364692 -0.050459 -0.006179 -0.067355 -0.001883 -0.008030 8 C -0.039748 -0.004109 0.006556 -0.006170 0.000035 -0.000036 9 H -0.002380 0.000164 -0.000170 -0.000065 -0.000003 0.000001 10 H -0.003894 0.006967 0.003957 0.000591 0.000001 0.000021 11 H 0.005250 -0.000314 0.000073 0.005812 0.000003 0.000009 12 H -0.033424 0.003822 -0.000076 0.000878 0.003407 0.000289 13 H 0.593427 0.000816 -0.000449 0.007082 0.000068 0.005785 14 O 0.000816 8.291019 0.228987 -0.041590 0.003343 0.000172 15 H -0.000449 0.228987 0.397708 -0.006246 -0.000309 -0.000130 16 H 0.007082 -0.041590 -0.006246 0.696455 -0.000614 0.006523 17 H 0.000068 0.003343 -0.000309 -0.000614 0.625513 -0.032574 18 H 0.005785 0.000172 -0.000130 0.006523 -0.032574 0.560933 19 H 0.000009 0.009913 -0.000467 0.000150 0.005578 -0.003861 20 H 0.000010 -0.000270 -0.000052 0.005868 -0.004252 0.005578 21 H 0.000001 -0.000004 0.000000 0.000014 0.005868 0.000150 22 O -0.000003 -0.000001 0.000000 -0.000004 -0.000270 0.009913 23 H 0.000000 0.000000 0.000000 0.000000 -0.000052 -0.000467 24 H 0.000000 -0.000003 0.000000 0.000001 0.000010 0.000009 25 H 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000012 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 28 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 19 20 21 22 23 24 1 C -0.000036 0.000035 -0.006170 -0.004109 0.006556 -0.039748 2 C -0.008030 -0.001883 -0.067355 -0.050459 -0.006179 0.364692 3 C -0.030711 -0.037153 0.359829 0.238407 -0.022080 -0.033247 4 C 0.364107 0.359681 -0.051324 -0.056588 0.007431 -0.006608 5 C -0.036205 -0.041277 -0.007707 -0.001039 0.000201 -0.000013 6 C -0.006777 -0.003347 -0.000086 0.000161 0.000003 -0.000001 7 C 0.000271 0.000024 -0.000009 0.000004 0.000000 0.000000 8 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 12 H -0.000012 0.000006 0.000000 0.000000 0.000000 0.000000 13 H 0.000009 0.000010 0.000001 -0.000003 0.000000 0.000000 14 O 0.009913 -0.000270 -0.000004 -0.000001 0.000000 -0.000003 15 H -0.000467 -0.000052 0.000000 0.000000 0.000000 0.000000 16 H 0.000150 0.005868 0.000014 -0.000004 0.000000 0.000001 17 H 0.005578 -0.004252 0.005868 -0.000270 -0.000052 0.000010 18 H -0.003861 0.005578 0.000150 0.009913 -0.000467 0.000009 19 H 0.560933 -0.032574 0.006523 0.000172 -0.000130 0.005785 20 H -0.032574 0.625513 -0.000614 0.003343 -0.000309 0.000068 21 H 0.006523 -0.000614 0.696455 -0.041590 -0.006246 0.007082 22 O 0.000172 0.003343 -0.041590 8.291019 0.228987 0.000816 23 H -0.000130 -0.000309 -0.006246 0.228987 0.397708 -0.000449 24 H 0.005785 0.000068 0.007082 0.000816 -0.000449 0.593427 25 H 0.000289 0.003407 0.000878 0.003822 -0.000076 -0.033424 26 H 0.000001 -0.000003 -0.000065 0.000164 -0.000170 -0.002380 27 H 0.000021 0.000001 0.000591 0.006967 0.003957 -0.003894 28 H 0.000009 0.000003 0.005812 -0.000314 0.000073 0.005250 25 26 27 28 1 C -0.037530 0.374328 0.365866 0.373262 2 C 0.345103 -0.025842 -0.036177 -0.036958 3 C -0.028653 0.003716 -0.006475 -0.003692 4 C -0.002128 -0.000094 0.000065 0.000018 5 C -0.000160 0.000001 -0.000003 -0.000001 6 C -0.000007 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 -0.000001 18 H -0.000012 0.000000 -0.000002 0.000000 19 H 0.000289 0.000001 0.000021 0.000009 20 H 0.003407 -0.000003 0.000001 0.000003 21 H 0.000878 -0.000065 0.000591 0.005812 22 O 0.003822 0.000164 0.006967 -0.000314 23 H -0.000076 -0.000170 0.003957 0.000073 24 H -0.033424 -0.002380 -0.003894 0.005250 25 H 0.621846 -0.003098 0.005968 -0.003731 26 H -0.003098 0.561812 -0.029494 -0.030245 27 H 0.005968 -0.029494 0.588264 -0.033913 28 H -0.003731 -0.030245 -0.033913 0.584028 Mulliken charges: 1 1 C -0.465333 2 C -0.251650 3 C 0.137735 4 C -0.263959 5 C -0.263959 6 C 0.137735 7 C -0.251650 8 C -0.465333 9 H 0.151370 10 H 0.138257 11 H 0.140398 12 H 0.127501 13 H 0.142629 14 O -0.629398 15 H 0.391243 16 H 0.097965 17 H 0.118197 18 H 0.165044 19 H 0.165044 20 H 0.118197 21 H 0.097965 22 O -0.629398 23 H 0.391243 24 H 0.142629 25 H 0.127501 26 H 0.151370 27 H 0.138257 28 H 0.140398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035308 2 C 0.018480 3 C 0.235700 4 C 0.019283 5 C 0.019283 6 C 0.235700 7 C 0.018480 8 C -0.035308 14 O -0.238155 22 O -0.238155 Electronic spatial extent (au): = 2855.9730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9831 Tot= 1.9831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6340 YY= -60.8976 ZZ= -67.2079 XY= 4.4646 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2792 YY= 0.0156 ZZ= -6.2948 XY= 4.4646 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.2755 XYY= 0.0000 XXY= 0.0000 XXZ= 8.7594 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.0044 XYZ= 0.9586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1323.0925 YYYY= -2081.7027 ZZZZ= -211.6037 XXXY= -702.0965 XXXZ= 0.0000 YYYX= -734.0714 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -594.4410 XXZZ= -276.8180 YYZZ= -389.1043 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -251.4015 N-N= 5.640267386480D+02 E-N=-2.212789377625D+03 KE= 4.617391128108D+02 Symmetry A KE= 2.322523981436D+02 Symmetry B KE= 2.294867146672D+02 B after Tr= -0.025328 0.031606 0.013376 Rot= 0.999998 -0.000086 -0.001783 0.000048 Ang= -0.20 deg. Final structure in terms of initial Z-matrix: 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,6,A10,5,D9,0 H,7,B12,6,A11,5,D10,0 O,6,B13,5,A12,4,D11,0 H,14,B14,6,A13,5,D12,0 H,6,B15,5,A14,4,D13,0 H,5,B16,4,A15,3,D14,0 H,5,B17,4,A16,3,D15,0 H,4,B18,3,A17,2,D16,0 H,4,B19,3,A18,2,D17,0 H,3,B20,2,A19,1,D18,0 O,3,B21,2,A20,1,D19,0 H,22,B22,3,A21,2,D20,0 H,2,B23,1,A22,3,D21,0 H,2,B24,1,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.53241772 B2=1.53651232 B3=1.52882302 B4=1.53287379 B5=1.52882302 B6=1.53651232 B7=1.53241772 B8=1.09529038 B9=1.09708655 B10=1.09796084 B11=1.09859743 B12=1.09799541 B13=1.43221269 B14=0.96877033 B15=1.1060934 B16=1.09948684 B17=1.09564687 B18=1.09564687 B19=1.09948684 B20=1.1060934 B21=1.43221269 B22=0.96877033 B23=1.09799541 B24=1.09859743 B25=1.09529038 B26=1.09708655 B27=1.09796084 A1=113.80458027 A2=112.15145329 A3=113.52273484 A4=113.52273484 A5=112.15145329 A6=113.80458027 A7=111.18102665 A8=111.44499604 A9=111.46509272 A10=108.46210275 A11=108.32542227 A12=106.8234654 A13=107.81160316 A14=108.69830259 A15=109.78354908 A16=109.22062383 A17=108.86583022 A18=108.26077925 A19=108.34351187 A20=111.43390744 A21=107.81160316 A22=109.70758769 A23=109.37588649 A24=111.18102665 A25=111.44499604 A26=111.46509272 D1=179.79117752 D2=176.61999752 D3=-178.64300236 D4=176.61999752 D5=179.79117752 D6=177.90875491 D7=-62.87230767 D8=57.95714105 D9=-58.23246468 D10=57.48936639 D11=-61.01679012 D12=170.52449859 D13=56.85056852 D14=-57.32774121 D15=59.67296515 D16=-61.49832215 D17=54.45598342 D18=-60.23247085 D19=60.0867056 D20=-66.66347207 D21=121.5370543 D22=-121.46969744 D23=177.90875491 D24=-62.87230767 D25=57.95714105 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C8H18O2\BESSELMAN\24-Jun-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H18O2 (R,R)-3,6-o ctanediol C2\\0,1\C,0.0042942787,-0.11300289,-0.0086008294\C,0.0246227 912,-0.058806351,1.5227232924\C,1.4384875489,-0.0275264078,2.123454602 3\C,1.414627602,0.0313843652,3.6509558467\C,2.808407647,-0.0190138452, 4.2869898681\C,2.7829417746,0.0067487044,5.8153836681\C,4.1887308652,- 0.1286627808,6.420603345\C,4.2077119821,-0.1022780993,7.9526763344\H,5 .2237819998,-0.2385866668,8.338270294\H,3.84387124,0.8567597728,8.3418 616119\H,3.5836998957,-0.9003410038,8.3760231567\H,4.6306165973,-1.070 1863385,6.0667860064\H,4.8132273805,0.6848838614,6.0285065546\O,2.1646 104532,1.2403609612,6.1989203062\H,2.0037223855,1.2069293589,7.1536523 653\H,2.1666060784,-0.8387819009,6.174063061\H,3.3309484744,-0.9317507 201,3.9664687522\H,3.3995849652,0.8307948612,3.9281352848\H,0.90923910 41,0.9523595091,3.962129948\H,0.8071983264,-0.8080778564,4.0186570276\ H,1.9693303953,-0.9466704704,1.8122911943\O,2.1720906873,1.1182094986, 1.6758511573\H,2.3265131969,1.0181842505,0.7247125843\H,-0.5173453152, 0.8311320682,1.8689517016\H,-0.5052229396,-0.9328823638,1.92542783\H,- 1.0211906289,-0.1710289082,-0.3889620968\H,0.4580600912,0.7841202402,- 0.4477654711\H,0.5471946226,-0.9891833565,-0.3868666381\\Version=EM64L -G09RevD.01\State=1-A\HF=-466.1304061\RMSD=3.919e-09\RMSF=3.141e-05\Di pole=-0.0377408,-0.7790151,0.0209759\Quadrupole=-1.6738513,-4.6665924, 6.3404437,-0.1288596,0.6231581,0.266549\PG=C02 [X(C8H18O2)]\\@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 5 minutes 0.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 06:35:00 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-13362/385889/Gau-14201.chk" ------------------------------- C8H18O2 (R,R)-3,6-octanediol C2 ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0098760463,-0.1121143067,-0.0010960061 C,0,0.0104524663,-0.0579177676,1.5302281156 C,0,1.424317224,-0.0266378245,2.1309594256 C,0,1.4004572771,0.0322729486,3.6584606699 C,0,2.7942373221,-0.0181252618,4.2944946913 C,0,2.7687714497,0.0076372877,5.8228884914 C,0,4.1745605403,-0.1277741974,6.4281081682 C,0,4.1935416572,-0.101389516,7.9601811576 H,0,5.2096116749,-0.2376980834,8.3457751172 H,0,3.8297009151,0.8576483561,8.3493664351 H,0,3.5695295708,-0.8994524205,8.3835279799 H,0,4.6164462724,-1.0692977552,6.0742908296 H,0,4.7990570556,0.6857724448,6.0360113778 O,0,2.1504401283,1.2412495445,6.2064251294 H,0,1.9895520606,1.2078179422,7.1611571885 H,0,2.1524357535,-0.8378933175,6.1815678842 H,0,3.3167781495,-0.9308621368,3.9739735755 H,0,3.3854146403,0.8316834445,3.935640108 H,0,0.8950687792,0.9532480924,3.9696347713 H,0,0.7930280015,-0.807189273,4.0261618508 H,0,1.9551600704,-0.945781887,1.8197960175 O,0,2.1579203624,1.119098082,1.6833559805 H,0,2.312342872,1.0190728338,0.7322174075 H,0,-0.5315156401,0.8320206516,1.8764565248 H,0,-0.5193932645,-0.9319937805,1.9329326532 H,0,-1.0353609538,-0.1701403248,-0.3814572736 H,0,0.4438897663,0.7850088235,-0.4402606479 H,0,0.5330242977,-0.9882947732,-0.3793618149 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 calculate D2E/DX2 analytically ! ! R2 R(1,26) 1.0953 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5365 calculate D2E/DX2 analytically ! ! R6 R(2,24) 1.098 calculate D2E/DX2 analytically ! ! R7 R(2,25) 1.0986 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5288 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1061 calculate D2E/DX2 analytically ! ! R10 R(3,22) 1.4322 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5329 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5288 calculate D2E/DX2 analytically ! ! R15 R(5,17) 1.0995 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5365 calculate D2E/DX2 analytically ! ! R18 R(6,14) 1.4322 calculate D2E/DX2 analytically ! ! R19 R(6,16) 1.1061 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.5324 calculate D2E/DX2 analytically ! ! R21 R(7,12) 1.0986 calculate D2E/DX2 analytically ! ! R22 R(7,13) 1.098 calculate D2E/DX2 analytically ! ! R23 R(8,9) 1.0953 calculate D2E/DX2 analytically ! ! R24 R(8,10) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(8,11) 1.098 calculate D2E/DX2 analytically ! ! R26 R(14,15) 0.9688 calculate D2E/DX2 analytically ! ! R27 R(22,23) 0.9688 calculate D2E/DX2 analytically ! ! A1 A(2,1,26) 111.181 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 111.445 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 111.4651 calculate D2E/DX2 analytically ! ! A4 A(26,1,27) 106.9513 calculate D2E/DX2 analytically ! ! A5 A(26,1,28) 107.5196 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 108.0671 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.8046 calculate D2E/DX2 analytically ! ! A8 A(1,2,24) 109.7076 calculate D2E/DX2 analytically ! ! A9 A(1,2,25) 109.3759 calculate D2E/DX2 analytically ! ! A10 A(3,2,24) 108.3254 calculate D2E/DX2 analytically ! ! A11 A(3,2,25) 108.4621 calculate D2E/DX2 analytically ! ! A12 A(24,2,25) 106.9311 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1515 calculate D2E/DX2 analytically ! ! A14 A(2,3,21) 108.3435 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 111.4339 calculate D2E/DX2 analytically ! ! A16 A(4,3,21) 108.6983 calculate D2E/DX2 analytically ! ! A17 A(4,3,22) 106.8235 calculate D2E/DX2 analytically ! ! A18 A(21,3,22) 109.3308 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.5227 calculate D2E/DX2 analytically ! ! A20 A(3,4,19) 108.8658 calculate D2E/DX2 analytically ! ! A21 A(3,4,20) 108.2608 calculate D2E/DX2 analytically ! ! A22 A(5,4,19) 109.2206 calculate D2E/DX2 analytically ! ! A23 A(5,4,20) 109.7835 calculate D2E/DX2 analytically ! ! A24 A(19,4,20) 106.9757 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 113.5227 calculate D2E/DX2 analytically ! ! A26 A(4,5,17) 109.7835 calculate D2E/DX2 analytically ! ! A27 A(4,5,18) 109.2206 calculate D2E/DX2 analytically ! ! A28 A(6,5,17) 108.2608 calculate D2E/DX2 analytically ! ! A29 A(6,5,18) 108.8658 calculate D2E/DX2 analytically ! ! A30 A(17,5,18) 106.9757 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 112.1515 calculate D2E/DX2 analytically ! ! A32 A(5,6,14) 106.8235 calculate D2E/DX2 analytically ! ! A33 A(5,6,16) 108.6983 calculate D2E/DX2 analytically ! ! A34 A(7,6,14) 111.4339 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 108.3435 calculate D2E/DX2 analytically ! ! A36 A(14,6,16) 109.3308 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 113.8046 calculate D2E/DX2 analytically ! ! A38 A(6,7,12) 108.4621 calculate D2E/DX2 analytically ! ! A39 A(6,7,13) 108.3254 calculate D2E/DX2 analytically ! ! A40 A(8,7,12) 109.3759 calculate D2E/DX2 analytically ! ! A41 A(8,7,13) 109.7076 calculate D2E/DX2 analytically ! ! A42 A(12,7,13) 106.9311 calculate D2E/DX2 analytically ! ! A43 A(7,8,9) 111.181 calculate D2E/DX2 analytically ! ! A44 A(7,8,10) 111.445 calculate D2E/DX2 analytically ! ! A45 A(7,8,11) 111.4651 calculate D2E/DX2 analytically ! ! A46 A(9,8,10) 106.9513 calculate D2E/DX2 analytically ! ! A47 A(9,8,11) 107.5196 calculate D2E/DX2 analytically ! ! A48 A(10,8,11) 108.0671 calculate D2E/DX2 analytically ! ! A49 A(6,14,15) 107.8116 calculate D2E/DX2 analytically ! ! A50 A(3,22,23) 107.8116 calculate D2E/DX2 analytically ! ! D1 D(26,1,2,3) 177.9088 calculate D2E/DX2 analytically ! ! D2 D(26,1,2,24) -60.5542 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,25) 56.4391 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,3) -62.8723 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,24) 58.6647 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,25) 175.658 calculate D2E/DX2 analytically ! ! D7 D(28,1,2,3) 57.9571 calculate D2E/DX2 analytically ! ! D8 D(28,1,2,24) 179.4942 calculate D2E/DX2 analytically ! ! D9 D(28,1,2,25) -63.5126 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.7912 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,21) -60.2325 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,22) 60.0867 calculate D2E/DX2 analytically ! ! D13 D(24,2,3,4) 57.4894 calculate D2E/DX2 analytically ! ! D14 D(24,2,3,21) 177.4657 calculate D2E/DX2 analytically ! ! D15 D(24,2,3,22) -62.2151 calculate D2E/DX2 analytically ! ! D16 D(25,2,3,4) -58.2325 calculate D2E/DX2 analytically ! ! D17 D(25,2,3,21) 61.7439 calculate D2E/DX2 analytically ! ! D18 D(25,2,3,22) -177.9369 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 176.62 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,19) -61.4983 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,20) 54.456 calculate D2E/DX2 analytically ! ! D22 D(21,3,4,5) 56.8506 calculate D2E/DX2 analytically ! ! D23 D(21,3,4,19) 178.7322 calculate D2E/DX2 analytically ! ! D24 D(21,3,4,20) -65.3134 calculate D2E/DX2 analytically ! ! D25 D(22,3,4,5) -61.0168 calculate D2E/DX2 analytically ! ! D26 D(22,3,4,19) 60.8649 calculate D2E/DX2 analytically ! ! D27 D(22,3,4,20) 176.8192 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) -66.6635 calculate D2E/DX2 analytically ! ! D29 D(4,3,22,23) 170.5245 calculate D2E/DX2 analytically ! ! D30 D(21,3,22,23) 53.073 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -178.643 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,17) -57.3277 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,18) 59.673 calculate D2E/DX2 analytically ! ! D34 D(19,4,5,6) 59.673 calculate D2E/DX2 analytically ! ! D35 D(19,4,5,17) -179.0118 calculate D2E/DX2 analytically ! ! D36 D(19,4,5,18) -62.0111 calculate D2E/DX2 analytically ! ! D37 D(20,4,5,6) -57.3277 calculate D2E/DX2 analytically ! ! D38 D(20,4,5,17) 63.9875 calculate D2E/DX2 analytically ! ! D39 D(20,4,5,18) -179.0118 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) 176.62 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,14) -61.0168 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,16) 56.8506 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,7) 54.456 calculate D2E/DX2 analytically ! ! D44 D(17,5,6,14) 176.8192 calculate D2E/DX2 analytically ! ! D45 D(17,5,6,16) -65.3134 calculate D2E/DX2 analytically ! ! D46 D(18,5,6,7) -61.4983 calculate D2E/DX2 analytically ! ! D47 D(18,5,6,14) 60.8649 calculate D2E/DX2 analytically ! ! D48 D(18,5,6,16) 178.7322 calculate D2E/DX2 analytically ! ! D49 D(5,6,7,8) 179.7912 calculate D2E/DX2 analytically ! ! D50 D(5,6,7,12) -58.2325 calculate D2E/DX2 analytically ! ! D51 D(5,6,7,13) 57.4894 calculate D2E/DX2 analytically ! ! D52 D(14,6,7,8) 60.0867 calculate D2E/DX2 analytically ! ! D53 D(14,6,7,12) -177.9369 calculate D2E/DX2 analytically ! ! D54 D(14,6,7,13) -62.2151 calculate D2E/DX2 analytically ! ! D55 D(16,6,7,8) -60.2325 calculate D2E/DX2 analytically ! ! D56 D(16,6,7,12) 61.7439 calculate D2E/DX2 analytically ! ! D57 D(16,6,7,13) 177.4657 calculate D2E/DX2 analytically ! ! D58 D(5,6,14,15) 170.5245 calculate D2E/DX2 analytically ! ! D59 D(7,6,14,15) -66.6635 calculate D2E/DX2 analytically ! ! D60 D(16,6,14,15) 53.073 calculate D2E/DX2 analytically ! ! D61 D(6,7,8,9) 177.9088 calculate D2E/DX2 analytically ! ! D62 D(6,7,8,10) -62.8723 calculate D2E/DX2 analytically ! ! D63 D(6,7,8,11) 57.9571 calculate D2E/DX2 analytically ! ! D64 D(12,7,8,9) 56.4391 calculate D2E/DX2 analytically ! ! D65 D(12,7,8,10) 175.658 calculate D2E/DX2 analytically ! ! D66 D(12,7,8,11) -63.5126 calculate D2E/DX2 analytically ! ! D67 D(13,7,8,9) -60.5542 calculate D2E/DX2 analytically ! ! D68 D(13,7,8,10) 58.6647 calculate D2E/DX2 analytically ! ! D69 D(13,7,8,11) 179.4942 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 -0.009876 -0.112114 -0.001096 2 6 0 0.010452 -0.057918 1.530228 3 6 0 1.424317 -0.026638 2.130959 4 6 0 1.400457 0.032273 3.658461 5 6 0 2.794237 -0.018125 4.294495 6 6 0 2.768771 0.007637 5.822888 7 6 0 4.174561 -0.127774 6.428108 8 6 0 4.193542 -0.101390 7.960181 9 1 0 5.209612 -0.237698 8.345775 10 1 0 3.829701 0.857648 8.349366 11 1 0 3.569530 -0.899452 8.383528 12 1 0 4.616446 -1.069298 6.074291 13 1 0 4.799057 0.685772 6.036011 14 8 0 2.150440 1.241250 6.206425 15 1 0 1.989552 1.207818 7.161157 16 1 0 2.152436 -0.837893 6.181568 17 1 0 3.316778 -0.930862 3.973974 18 1 0 3.385415 0.831683 3.935640 19 1 0 0.895069 0.953248 3.969635 20 1 0 0.793028 -0.807189 4.026162 21 1 0 1.955160 -0.945782 1.819796 22 8 0 2.157920 1.119098 1.683356 23 1 0 2.312343 1.019073 0.732217 24 1 0 -0.531516 0.832021 1.876457 25 1 0 -0.519393 -0.931994 1.932933 26 1 0 -1.035361 -0.170140 -0.381457 27 1 0 0.443890 0.785009 -0.440261 28 1 0 0.533024 -0.988295 -0.379362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532418 0.000000 3 C 2.570968 1.536512 0.000000 4 C 3.924569 2.543545 1.528823 0.000000 5 C 5.130691 3.923291 2.560789 1.532874 0.000000 6 C 6.453992 5.102897 3.929258 2.560789 1.528823 7 C 7.671012 6.429145 5.102897 3.923291 2.543545 8 C 9.002820 7.671012 6.453992 5.130691 3.924569 9 H 9.845257 8.574104 7.279899 6.045946 4.721771 10 H 9.241916 7.869280 6.725802 5.346687 4.275646 11 H 9.150626 7.768071 6.667710 5.281974 4.254175 12 H 7.696063 6.548784 5.179449 4.170405 2.755555 13 H 7.759454 6.617091 5.210166 4.198844 2.747299 14 O 6.710580 5.304168 4.329459 2.918257 2.378230 15 H 7.552338 6.101335 5.210207 3.741366 3.219970 16 H 6.589968 5.179905 4.194725 2.772856 2.155220 17 H 5.247681 4.203060 2.792084 2.167825 1.099487 18 H 5.283620 4.238840 2.799909 2.157763 1.095647 19 H 4.209587 2.784907 2.149653 1.095647 2.157763 20 H 4.164924 2.720941 2.144663 1.099487 2.167825 21 H 2.805711 2.157322 1.106093 2.155220 2.772856 22 O 3.008755 2.453657 1.432213 2.378230 2.918257 23 H 2.685151 2.663725 1.959229 3.219970 3.741366 24 H 2.165341 1.097995 2.151127 2.747299 4.198844 25 H 2.161545 1.098597 2.153345 2.755555 4.170405 26 H 1.095290 2.181940 3.518927 4.721771 6.045946 27 H 1.097087 2.186600 2.869003 4.275646 5.346687 28 H 1.097961 2.187514 2.832119 4.254175 5.281974 6 7 8 9 10 6 C 0.000000 7 C 1.536512 0.000000 8 C 2.570968 1.532418 0.000000 9 H 3.518927 2.181940 1.095290 0.000000 10 H 2.869003 2.186600 1.097087 1.761803 0.000000 11 H 2.832119 2.187514 1.097961 1.768958 1.776586 12 H 2.153345 1.098597 2.161545 2.490591 3.083514 13 H 2.151127 1.097995 2.165341 2.521183 2.514121 14 O 1.432213 2.453657 3.008755 4.015300 2.749412 15 H 1.959229 2.663725 2.685151 3.723120 2.218244 16 H 1.106093 2.157322 2.805711 3.793462 3.222954 17 H 2.144663 2.720941 4.164924 4.814140 4.754569 18 H 2.149653 2.784907 4.209587 4.890865 4.436107 19 H 2.799909 4.238840 5.283620 6.259731 5.272879 20 H 2.792084 4.203060 5.247681 6.203998 5.539239 21 H 4.194725 5.179905 6.589968 7.326748 7.028624 22 O 4.329459 5.304168 6.710580 7.452620 6.877420 23 H 5.210207 6.101335 7.552338 8.242566 7.768487 24 H 5.210166 6.617091 7.759454 8.715327 7.805090 25 H 5.179449 6.548784 7.696063 8.627172 7.955379 26 H 7.279899 8.574104 9.845257 10.731674 10.047510 27 H 6.725802 7.869280 9.241916 10.047510 9.419477 28 H 6.667710 7.768071 9.150626 9.927834 9.511376 11 12 13 14 15 11 H 0.000000 12 H 2.541153 0.000000 13 H 3.087962 1.764960 0.000000 14 O 3.366927 3.381904 2.711599 0.000000 15 H 2.903637 3.642404 3.071124 0.968770 0.000000 16 H 2.619269 2.477177 3.057343 2.079292 2.273997 17 H 4.416904 2.473789 3.010425 3.325997 4.061234 18 H 4.776446 3.114963 2.535988 2.617130 3.534667 19 H 5.483402 4.729579 4.425221 2.581111 3.383565 20 H 5.167602 4.345349 4.724055 3.285151 3.914092 21 H 6.759505 5.019803 5.340992 4.905482 5.759281 22 O 7.138592 5.487598 5.109695 4.524724 5.481106 23 H 7.987729 6.181257 5.867288 5.481106 6.439805 24 H 7.884069 6.909293 6.763009 5.109695 5.867288 25 H 7.637443 6.598981 6.909293 5.487598 6.181257 26 H 9.927834 8.627172 8.715327 7.452620 8.242566 27 H 9.511376 7.955379 7.805090 6.877420 7.768487 28 H 9.274508 7.637443 7.884069 7.138592 7.987729 16 17 18 19 20 16 H 0.000000 17 H 2.497561 0.000000 18 H 3.058090 1.764298 0.000000 19 H 3.111560 3.068317 2.493543 0.000000 20 H 2.548472 2.527317 3.068317 1.764298 0.000000 21 H 4.367564 2.548472 3.111560 3.058090 2.497561 22 O 4.905482 3.285151 2.581111 2.617130 3.325997 23 H 5.759281 3.914092 3.383565 3.534667 4.061234 24 H 5.340992 4.724055 4.425221 2.535988 3.010425 25 H 5.019803 4.345349 4.729579 3.114963 2.473789 26 H 7.326748 6.203998 6.259731 4.890865 4.814140 27 H 7.028624 5.539239 5.272879 4.436107 4.754569 28 H 6.759505 5.167602 5.483402 4.776446 4.416904 21 22 23 24 25 21 H 0.000000 22 O 2.079292 0.000000 23 H 2.273997 0.968770 0.000000 24 H 3.057343 2.711599 3.071124 0.000000 25 H 2.477177 3.381904 3.642404 1.764960 0.000000 26 H 3.793462 4.015300 3.723120 2.521183 2.490591 27 H 3.222954 2.749412 2.218244 2.514121 3.083514 28 H 2.619269 3.366927 2.903637 3.087962 2.541153 26 27 28 26 H 0.000000 27 H 1.761803 0.000000 28 H 1.768958 1.776586 0.000000 Stoichiometry C8H18O2 Framework group C2[X(C8H18O2)] Deg. of freedom 40 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836187 3.495531 -0.300043 2 6 0 1.434275 2.876861 -0.286116 3 6 0 1.434275 1.342618 -0.202642 4 6 0 0.018370 0.766217 -0.186042 5 6 0 -0.018370 -0.766217 -0.186042 6 6 0 -1.434275 -1.342618 -0.202642 7 6 0 -1.434275 -2.876861 -0.286116 8 6 0 -2.836187 -3.495531 -0.300043 9 1 0 -2.786855 -4.585373 -0.397359 10 1 0 -3.378271 -3.281603 0.629462 11 1 0 -3.434713 -3.115585 -1.138449 12 1 0 -0.894911 -3.175810 -1.195309 13 1 0 -0.864959 -3.269009 0.566934 14 8 0 -2.082802 -0.883300 0.988858 15 1 0 -3.021860 -1.111814 0.922027 16 1 0 -1.968282 -0.945922 -1.086334 17 1 0 0.520708 -1.151389 -1.063487 18 1 0 0.505762 -1.139581 0.700708 19 1 0 -0.505762 1.139581 0.700708 20 1 0 -0.520708 1.151389 -1.063487 21 1 0 1.968282 0.945922 -1.086334 22 8 0 2.082802 0.883300 0.988858 23 1 0 3.021860 1.111814 0.922027 24 1 0 0.864959 3.269009 0.566934 25 1 0 0.894911 3.175810 -1.195309 26 1 0 2.786855 4.585373 -0.397359 27 1 0 3.378271 3.281603 0.629462 28 1 0 3.434713 3.115585 -1.138449 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9361106 0.4184375 0.4099714 Standard basis: 6-31G(d) (6D, 7F) There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted cartesian basis functions of B symmetry. There are 93 symmetry adapted basis functions of A symmetry. There are 93 symmetry adapted basis functions of B symmetry. 186 basis functions, 352 primitive gaussians, 186 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 564.0267386480 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 4.00D+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= 186 RedAO= T EigKep= 1.72D-03 NBF= 93 93 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 93 93 Initial guess from the checkpoint file: "/scratch/webmo-13362/385889/Gau-14201.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -466.130406109 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 186 NOA= 41 NOB= 41 NVA= 145 NVB= 145 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 1.32D-14 2.22D-09 XBig12= 5.46D+01 1.52D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.32D-14 2.22D-09 XBig12= 4.09D+00 2.08D-01. 45 vectors produced by pass 2 Test12= 1.32D-14 2.22D-09 XBig12= 7.41D-02 3.93D-02. 45 vectors produced by pass 3 Test12= 1.32D-14 2.22D-09 XBig12= 5.24D-04 2.43D-03. 45 vectors produced by pass 4 Test12= 1.32D-14 2.22D-09 XBig12= 1.80D-06 1.14D-04. 40 vectors produced by pass 5 Test12= 1.32D-14 2.22D-09 XBig12= 3.55D-09 5.16D-06. 10 vectors produced by pass 6 Test12= 1.32D-14 2.22D-09 XBig12= 3.84D-12 1.67D-07. 3 vectors produced by pass 7 Test12= 1.32D-14 2.22D-09 XBig12= 4.31D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 278 with 45 vectors. Isotropic polarizability for W= 0.000000 94.04 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) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13378 -19.13378 -10.22548 -10.22548 -10.17792 Alpha occ. eigenvalues -- -10.17792 -10.17633 -10.17633 -10.16744 -10.16723 Alpha occ. eigenvalues -- -1.00703 -1.00599 -0.79123 -0.77403 -0.74937 Alpha occ. eigenvalues -- -0.69745 -0.64145 -0.59531 -0.56647 -0.56474 Alpha occ. eigenvalues -- -0.51706 -0.50476 -0.45611 -0.45024 -0.42689 Alpha occ. eigenvalues -- -0.42622 -0.41692 -0.39766 -0.39481 -0.37113 Alpha occ. eigenvalues -- -0.36477 -0.35087 -0.34856 -0.34743 -0.33828 Alpha occ. eigenvalues -- -0.32996 -0.32851 -0.31068 -0.29706 -0.25949 Alpha occ. eigenvalues -- -0.25347 Alpha virt. eigenvalues -- 0.07059 0.07078 0.11515 0.11902 0.12942 Alpha virt. eigenvalues -- 0.13248 0.13883 0.14331 0.15113 0.15543 Alpha virt. eigenvalues -- 0.16941 0.17988 0.18772 0.19325 0.19510 Alpha virt. eigenvalues -- 0.20434 0.21171 0.21269 0.22567 0.23288 Alpha virt. eigenvalues -- 0.24423 0.25085 0.26155 0.27625 0.28699 Alpha virt. eigenvalues -- 0.31337 0.31629 0.48446 0.52093 0.52189 Alpha virt. eigenvalues -- 0.54851 0.55005 0.55920 0.58379 0.58777 Alpha virt. eigenvalues -- 0.59983 0.61481 0.61483 0.64715 0.65826 Alpha virt. eigenvalues -- 0.67410 0.69307 0.71576 0.73110 0.75522 Alpha virt. eigenvalues -- 0.76902 0.81309 0.81802 0.81846 0.82247 Alpha virt. eigenvalues -- 0.83905 0.84836 0.87207 0.87615 0.87889 Alpha virt. eigenvalues -- 0.89882 0.90767 0.90861 0.92157 0.93295 Alpha virt. eigenvalues -- 0.94165 0.94848 0.96163 0.96255 0.96356 Alpha virt. eigenvalues -- 0.98046 0.98805 0.99156 1.00960 1.05151 Alpha virt. eigenvalues -- 1.09515 1.09600 1.10994 1.14559 1.22460 Alpha virt. eigenvalues -- 1.24788 1.26524 1.29791 1.33308 1.40017 Alpha virt. eigenvalues -- 1.41058 1.43515 1.46772 1.56983 1.57792 Alpha virt. eigenvalues -- 1.62418 1.64794 1.65069 1.69579 1.69683 Alpha virt. eigenvalues -- 1.72147 1.75289 1.78335 1.78820 1.81736 Alpha virt. eigenvalues -- 1.85921 1.89490 1.89962 1.91967 1.92173 Alpha virt. eigenvalues -- 1.96146 1.96795 1.97939 2.00451 2.00908 Alpha virt. eigenvalues -- 2.02895 2.06088 2.06941 2.07863 2.11899 Alpha virt. eigenvalues -- 2.18694 2.18829 2.23459 2.25619 2.28500 Alpha virt. eigenvalues -- 2.28815 2.30749 2.34865 2.35685 2.39539 Alpha virt. eigenvalues -- 2.40093 2.45194 2.47017 2.47526 2.55288 Alpha virt. eigenvalues -- 2.58984 2.60920 2.61325 2.64052 2.66815 Alpha virt. eigenvalues -- 2.73818 2.84433 2.84638 2.89321 2.96857 Alpha virt. eigenvalues -- 3.78067 3.79857 4.14598 4.18006 4.24835 Alpha virt. eigenvalues -- 4.37087 4.40098 4.44987 4.53249 4.62999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104724 0.357859 -0.033748 0.004175 -0.000131 0.000001 2 C 0.357859 5.089825 0.368977 -0.046774 0.004622 -0.000062 3 C -0.033748 0.368977 4.740906 0.382341 -0.028993 0.002957 4 C 0.004175 -0.046774 0.382341 5.056524 0.363838 -0.028993 5 C -0.000131 0.004622 -0.028993 0.363838 5.056524 0.382341 6 C 0.000001 -0.000062 0.002957 -0.028993 0.382341 4.740906 7 C 0.000000 0.000001 -0.000062 0.004622 -0.046774 0.368977 8 C 0.000000 0.000000 0.000001 -0.000131 0.004175 -0.033748 9 H 0.000000 0.000000 0.000000 0.000001 -0.000094 0.003716 10 H 0.000000 0.000000 0.000000 -0.000003 0.000065 -0.006475 11 H 0.000000 0.000000 0.000000 -0.000001 0.000018 -0.003692 12 H 0.000000 0.000000 -0.000007 -0.000160 -0.002128 -0.028653 13 H 0.000000 0.000000 -0.000001 -0.000013 -0.006608 -0.033247 14 O 0.000000 0.000004 0.000161 -0.001039 -0.056588 0.238407 15 H 0.000000 0.000000 0.000003 0.000201 0.007431 -0.022080 16 H 0.000000 -0.000009 -0.000086 -0.007707 -0.051324 0.359829 17 H 0.000000 0.000024 -0.003347 -0.041277 0.359681 -0.037153 18 H -0.000001 0.000271 -0.006777 -0.036205 0.364107 -0.030711 19 H -0.000036 -0.008030 -0.030711 0.364107 -0.036205 -0.006777 20 H 0.000035 -0.001883 -0.037153 0.359681 -0.041277 -0.003347 21 H -0.006170 -0.067355 0.359829 -0.051324 -0.007707 -0.000086 22 O -0.004109 -0.050459 0.238407 -0.056588 -0.001039 0.000161 23 H 0.006556 -0.006179 -0.022080 0.007431 0.000201 0.000003 24 H -0.039748 0.364692 -0.033247 -0.006608 -0.000013 -0.000001 25 H -0.037530 0.345103 -0.028653 -0.002128 -0.000160 -0.000007 26 H 0.374328 -0.025842 0.003716 -0.000094 0.000001 0.000000 27 H 0.365866 -0.036177 -0.006475 0.000065 -0.000003 0.000000 28 H 0.373262 -0.036958 -0.003692 0.000018 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000062 0.000001 0.000000 0.000000 0.000000 -0.000007 4 C 0.004622 -0.000131 0.000001 -0.000003 -0.000001 -0.000160 5 C -0.046774 0.004175 -0.000094 0.000065 0.000018 -0.002128 6 C 0.368977 -0.033748 0.003716 -0.006475 -0.003692 -0.028653 7 C 5.089825 0.357859 -0.025842 -0.036177 -0.036958 0.345103 8 C 0.357859 5.104724 0.374328 0.365866 0.373262 -0.037530 9 H -0.025842 0.374328 0.561812 -0.029494 -0.030245 -0.003098 10 H -0.036177 0.365866 -0.029494 0.588264 -0.033913 0.005968 11 H -0.036958 0.373262 -0.030245 -0.033913 0.584028 -0.003731 12 H 0.345103 -0.037530 -0.003098 0.005968 -0.003731 0.621846 13 H 0.364692 -0.039748 -0.002380 -0.003894 0.005250 -0.033424 14 O -0.050459 -0.004109 0.000164 0.006967 -0.000314 0.003822 15 H -0.006179 0.006556 -0.000170 0.003957 0.000073 -0.000076 16 H -0.067355 -0.006170 -0.000065 0.000591 0.005812 0.000878 17 H -0.001883 0.000035 -0.000003 0.000001 0.000003 0.003407 18 H -0.008030 -0.000036 0.000001 0.000021 0.000009 0.000289 19 H 0.000271 -0.000001 0.000000 -0.000002 0.000000 -0.000012 20 H 0.000024 0.000000 0.000000 0.000000 -0.000001 0.000006 21 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 2 C 0.000000 0.000004 0.000000 -0.000009 0.000024 0.000271 3 C -0.000001 0.000161 0.000003 -0.000086 -0.003347 -0.006777 4 C -0.000013 -0.001039 0.000201 -0.007707 -0.041277 -0.036205 5 C -0.006608 -0.056588 0.007431 -0.051324 0.359681 0.364107 6 C -0.033247 0.238407 -0.022080 0.359829 -0.037153 -0.030711 7 C 0.364692 -0.050459 -0.006179 -0.067355 -0.001883 -0.008030 8 C -0.039748 -0.004109 0.006556 -0.006170 0.000035 -0.000036 9 H -0.002380 0.000164 -0.000170 -0.000065 -0.000003 0.000001 10 H -0.003894 0.006967 0.003957 0.000591 0.000001 0.000021 11 H 0.005250 -0.000314 0.000073 0.005812 0.000003 0.000009 12 H -0.033424 0.003822 -0.000076 0.000878 0.003407 0.000289 13 H 0.593427 0.000816 -0.000449 0.007082 0.000068 0.005785 14 O 0.000816 8.291019 0.228987 -0.041590 0.003343 0.000172 15 H -0.000449 0.228987 0.397708 -0.006246 -0.000309 -0.000130 16 H 0.007082 -0.041590 -0.006246 0.696455 -0.000614 0.006523 17 H 0.000068 0.003343 -0.000309 -0.000614 0.625513 -0.032574 18 H 0.005785 0.000172 -0.000130 0.006523 -0.032574 0.560933 19 H 0.000009 0.009913 -0.000467 0.000150 0.005578 -0.003861 20 H 0.000010 -0.000270 -0.000052 0.005868 -0.004252 0.005578 21 H 0.000001 -0.000004 0.000000 0.000014 0.005868 0.000150 22 O -0.000003 -0.000001 0.000000 -0.000004 -0.000270 0.009913 23 H 0.000000 0.000000 0.000000 0.000000 -0.000052 -0.000467 24 H 0.000000 -0.000003 0.000000 0.000001 0.000010 0.000009 25 H 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000012 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 28 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 19 20 21 22 23 24 1 C -0.000036 0.000035 -0.006170 -0.004109 0.006556 -0.039748 2 C -0.008030 -0.001883 -0.067355 -0.050459 -0.006179 0.364692 3 C -0.030711 -0.037153 0.359829 0.238407 -0.022080 -0.033247 4 C 0.364107 0.359681 -0.051324 -0.056588 0.007431 -0.006608 5 C -0.036205 -0.041277 -0.007707 -0.001039 0.000201 -0.000013 6 C -0.006777 -0.003347 -0.000086 0.000161 0.000003 -0.000001 7 C 0.000271 0.000024 -0.000009 0.000004 0.000000 0.000000 8 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 12 H -0.000012 0.000006 0.000000 0.000000 0.000000 0.000000 13 H 0.000009 0.000010 0.000001 -0.000003 0.000000 0.000000 14 O 0.009913 -0.000270 -0.000004 -0.000001 0.000000 -0.000003 15 H -0.000467 -0.000052 0.000000 0.000000 0.000000 0.000000 16 H 0.000150 0.005868 0.000014 -0.000004 0.000000 0.000001 17 H 0.005578 -0.004252 0.005868 -0.000270 -0.000052 0.000010 18 H -0.003861 0.005578 0.000150 0.009913 -0.000467 0.000009 19 H 0.560933 -0.032574 0.006523 0.000172 -0.000130 0.005785 20 H -0.032574 0.625513 -0.000614 0.003343 -0.000309 0.000068 21 H 0.006523 -0.000614 0.696455 -0.041590 -0.006246 0.007082 22 O 0.000172 0.003343 -0.041590 8.291019 0.228987 0.000816 23 H -0.000130 -0.000309 -0.006246 0.228987 0.397708 -0.000449 24 H 0.005785 0.000068 0.007082 0.000816 -0.000449 0.593427 25 H 0.000289 0.003407 0.000878 0.003822 -0.000076 -0.033424 26 H 0.000001 -0.000003 -0.000065 0.000164 -0.000170 -0.002380 27 H 0.000021 0.000001 0.000591 0.006967 0.003957 -0.003894 28 H 0.000009 0.000003 0.005812 -0.000314 0.000073 0.005250 25 26 27 28 1 C -0.037530 0.374328 0.365866 0.373262 2 C 0.345103 -0.025842 -0.036177 -0.036958 3 C -0.028653 0.003716 -0.006475 -0.003692 4 C -0.002128 -0.000094 0.000065 0.000018 5 C -0.000160 0.000001 -0.000003 -0.000001 6 C -0.000007 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 -0.000001 18 H -0.000012 0.000000 -0.000002 0.000000 19 H 0.000289 0.000001 0.000021 0.000009 20 H 0.003407 -0.000003 0.000001 0.000003 21 H 0.000878 -0.000065 0.000591 0.005812 22 O 0.003822 0.000164 0.006967 -0.000314 23 H -0.000076 -0.000170 0.003957 0.000073 24 H -0.033424 -0.002380 -0.003894 0.005250 25 H 0.621846 -0.003098 0.005968 -0.003731 26 H -0.003098 0.561812 -0.029494 -0.030245 27 H 0.005968 -0.029494 0.588264 -0.033913 28 H -0.003731 -0.030245 -0.033913 0.584028 Mulliken charges: 1 1 C -0.465333 2 C -0.251650 3 C 0.137735 4 C -0.263958 5 C -0.263958 6 C 0.137735 7 C -0.251650 8 C -0.465333 9 H 0.151370 10 H 0.138257 11 H 0.140398 12 H 0.127501 13 H 0.142629 14 O -0.629398 15 H 0.391243 16 H 0.097965 17 H 0.118197 18 H 0.165044 19 H 0.165044 20 H 0.118197 21 H 0.097965 22 O -0.629398 23 H 0.391243 24 H 0.142629 25 H 0.127501 26 H 0.151370 27 H 0.138257 28 H 0.140398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035308 2 C 0.018480 3 C 0.235700 4 C 0.019283 5 C 0.019283 6 C 0.235700 7 C 0.018480 8 C -0.035308 14 O -0.238155 22 O -0.238155 APT charges: 1 1 C 0.068458 2 C 0.060608 3 C 0.516606 4 C 0.058501 5 C 0.058501 6 C 0.516606 7 C 0.060608 8 C 0.068458 9 H -0.032386 10 H -0.023428 11 H -0.030658 12 H -0.046840 13 H -0.040162 14 O -0.597862 15 H 0.228548 16 H -0.114572 17 H -0.043838 18 H -0.002974 19 H -0.002974 20 H -0.043838 21 H -0.114572 22 O -0.597862 23 H 0.228548 24 H -0.040162 25 H -0.046840 26 H -0.032386 27 H -0.023428 28 H -0.030658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018013 2 C -0.026395 3 C 0.402033 4 C 0.011688 5 C 0.011688 6 C 0.402033 7 C -0.026395 8 C -0.018013 14 O -0.369314 22 O -0.369314 Electronic spatial extent (au): = 2855.9730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9831 Tot= 1.9831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6340 YY= -60.8976 ZZ= -67.2079 XY= 4.4646 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2792 YY= 0.0156 ZZ= -6.2948 XY= 4.4646 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.2754 XYY= 0.0000 XXY= 0.0000 XXZ= 8.7594 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.0044 XYZ= 0.9586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1323.0923 YYYY= -2081.7025 ZZZZ= -211.6037 XXXY= -702.0964 XXXZ= 0.0000 YYYX= -734.0713 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -594.4410 XXZZ= -276.8179 YYZZ= -389.1042 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -251.4014 N-N= 5.640267386480D+02 E-N=-2.212789381830D+03 KE= 4.617391144646D+02 Symmetry A KE= 2.322523989520D+02 Symmetry B KE= 2.294867155126D+02 Exact polarizability: 98.230 16.171 102.476 0.000 0.000 81.410 Approx polarizability: 125.024 1.995 120.418 0.000 0.000 125.018 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4400 0.0003 0.0008 0.0010 7.4726 15.0078 Low frequencies --- 44.6013 46.4000 78.2302 Diagonal vibrational polarizability: 10.3168259 78.7311279 23.4729515 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 B Frequencies -- 44.5912 46.3751 78.2244 Red. masses -- 3.0861 3.5522 2.9857 Frc consts -- 0.0036 0.0045 0.0108 IR Inten -- 0.0045 0.5555 0.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.04 -0.01 0.03 0.24 0.15 -0.12 -0.08 2 6 0.03 -0.02 -0.12 -0.01 0.01 0.07 0.08 0.03 0.06 3 6 0.01 -0.01 0.01 0.00 0.00 -0.07 -0.06 0.04 0.03 4 6 0.00 0.00 -0.10 0.00 0.00 -0.16 -0.09 0.11 0.03 5 6 0.00 0.00 -0.10 0.00 0.00 -0.16 -0.09 0.11 -0.03 6 6 -0.01 0.01 0.01 0.00 0.00 -0.07 -0.06 0.04 -0.03 7 6 -0.03 0.02 -0.12 0.01 -0.01 0.07 0.08 0.03 -0.06 8 6 -0.04 0.03 0.04 0.01 -0.03 0.24 0.15 -0.12 0.08 9 1 -0.06 0.04 -0.07 0.02 -0.04 0.33 0.26 -0.11 0.06 10 1 0.11 -0.06 0.14 0.09 0.04 0.26 0.23 -0.20 0.15 11 1 -0.16 0.11 0.17 -0.06 -0.11 0.25 0.01 -0.17 0.15 12 1 -0.17 0.09 -0.23 -0.06 -0.09 0.06 0.02 0.10 -0.11 13 1 0.10 -0.07 -0.24 0.08 0.07 0.06 0.20 0.08 -0.12 14 8 0.14 -0.09 0.14 0.04 0.10 -0.09 -0.08 -0.03 -0.02 15 1 0.13 -0.05 0.22 0.04 0.08 -0.03 -0.06 -0.12 -0.01 16 1 -0.11 0.09 0.12 -0.03 -0.08 -0.08 -0.10 0.01 -0.02 17 1 -0.07 0.00 -0.14 -0.05 -0.01 -0.18 -0.09 0.16 -0.06 18 1 0.06 0.00 -0.14 0.05 0.01 -0.18 -0.06 0.08 -0.06 19 1 -0.06 0.00 -0.14 -0.05 -0.01 -0.18 -0.06 0.08 0.06 20 1 0.07 0.00 -0.14 0.05 0.01 -0.18 -0.09 0.16 0.06 21 1 0.11 -0.09 0.12 0.03 0.08 -0.08 -0.10 0.01 0.02 22 8 -0.14 0.09 0.14 -0.04 -0.10 -0.09 -0.08 -0.03 0.02 23 1 -0.13 0.05 0.22 -0.04 -0.08 -0.03 -0.06 -0.12 0.01 24 1 -0.10 0.07 -0.24 -0.08 -0.07 0.06 0.20 0.08 0.12 25 1 0.17 -0.09 -0.23 0.06 0.09 0.06 0.02 0.10 0.11 26 1 0.06 -0.04 -0.07 -0.02 0.04 0.33 0.26 -0.11 -0.06 27 1 -0.11 0.06 0.14 -0.09 -0.04 0.26 0.23 -0.20 -0.15 28 1 0.16 -0.11 0.17 0.06 0.11 0.25 0.01 -0.17 -0.15 4 5 6 B A B Frequencies -- 100.6318 114.3691 140.4056 Red. masses -- 2.5176 2.1711 1.8912 Frc consts -- 0.0150 0.0167 0.0220 IR Inten -- 0.2282 0.7379 4.1002 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.14 0.00 -0.01 -0.09 -0.01 -0.03 0.00 2 6 0.03 0.01 -0.10 -0.01 0.01 0.11 -0.01 -0.01 -0.05 3 6 -0.03 0.01 -0.09 -0.02 0.01 0.02 -0.02 -0.01 0.05 4 6 -0.05 0.05 -0.03 -0.01 0.00 -0.10 -0.02 -0.01 0.16 5 6 -0.05 0.05 0.03 0.01 0.00 -0.10 -0.02 -0.01 -0.16 6 6 -0.03 0.01 0.09 0.02 -0.01 0.02 -0.02 -0.01 -0.05 7 6 0.03 0.01 0.10 0.01 -0.01 0.11 -0.01 -0.01 0.05 8 6 0.06 -0.05 -0.14 0.00 0.01 -0.09 -0.01 -0.03 0.00 9 1 0.12 -0.05 -0.06 0.00 0.00 0.06 0.01 -0.04 0.15 10 1 -0.14 -0.02 -0.27 -0.20 0.14 -0.23 -0.10 0.09 -0.08 11 1 0.21 -0.12 -0.29 0.18 -0.08 -0.26 0.07 -0.14 -0.11 12 1 0.19 0.02 0.19 0.14 -0.08 0.21 0.05 -0.08 0.10 13 1 -0.09 0.04 0.19 -0.14 0.04 0.22 -0.07 0.05 0.11 14 8 -0.01 -0.01 0.11 0.10 0.05 0.05 0.05 0.05 -0.04 15 1 0.00 -0.06 0.15 0.10 0.03 0.14 0.06 -0.02 0.06 16 1 -0.08 -0.01 0.10 -0.05 -0.05 0.04 -0.06 -0.05 -0.04 17 1 -0.07 0.02 0.04 -0.05 0.01 -0.14 -0.17 0.17 -0.33 18 1 -0.02 0.09 0.03 0.09 0.01 -0.14 0.14 -0.18 -0.32 19 1 -0.02 0.09 -0.03 -0.09 -0.01 -0.14 0.14 -0.18 0.32 20 1 -0.07 0.02 -0.04 0.05 -0.01 -0.14 -0.17 0.17 0.33 21 1 -0.08 -0.01 -0.10 0.05 0.05 0.04 -0.06 -0.05 0.04 22 8 -0.01 -0.01 -0.11 -0.10 -0.05 0.05 0.05 0.05 0.04 23 1 0.00 -0.06 -0.15 -0.10 -0.03 0.14 0.06 -0.02 -0.06 24 1 -0.09 0.04 -0.19 0.14 -0.04 0.22 -0.07 0.05 -0.11 25 1 0.19 0.02 -0.19 -0.14 0.08 0.21 0.05 -0.08 -0.10 26 1 0.12 -0.05 0.06 0.00 0.00 0.06 0.01 -0.04 -0.15 27 1 -0.14 -0.02 0.27 0.20 -0.14 -0.23 -0.10 0.09 0.08 28 1 0.21 -0.12 0.29 -0.18 0.08 -0.26 0.07 -0.14 0.11 7 8 9 A A B Frequencies -- 198.9739 230.8434 233.5515 Red. masses -- 2.7794 1.5101 1.1394 Frc consts -- 0.0648 0.0474 0.0366 IR Inten -- 0.0522 4.8820 39.7940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.15 -0.02 0.05 0.01 0.03 0.00 0.00 0.02 2 6 0.05 -0.07 -0.03 0.03 0.04 -0.02 0.01 -0.01 -0.05 3 6 0.13 -0.08 0.02 0.01 0.04 -0.01 0.00 -0.01 -0.01 4 6 0.09 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 0.02 5 6 -0.09 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.02 6 6 -0.13 0.08 0.02 -0.01 -0.04 -0.01 0.00 -0.01 0.01 7 6 -0.05 0.07 -0.03 -0.03 -0.04 -0.02 0.01 -0.01 0.05 8 6 0.05 -0.15 -0.02 -0.05 -0.01 0.03 0.00 0.00 -0.02 9 1 0.26 -0.15 0.12 -0.07 -0.05 0.41 -0.02 0.03 -0.41 10 1 -0.03 -0.13 -0.07 -0.14 0.32 -0.10 0.08 -0.32 0.10 11 1 0.02 -0.36 -0.10 0.04 -0.28 -0.16 -0.07 0.30 0.17 12 1 -0.03 0.16 -0.05 -0.05 -0.08 -0.02 0.04 -0.01 0.07 13 1 0.02 0.12 -0.06 -0.04 -0.04 -0.02 -0.02 -0.02 0.07 14 8 -0.07 0.04 0.06 -0.02 -0.10 0.01 -0.01 0.04 -0.02 15 1 -0.06 -0.03 0.13 -0.07 0.17 -0.14 0.04 -0.23 0.10 16 1 -0.17 0.11 0.05 -0.01 -0.01 0.00 0.01 -0.05 -0.01 17 1 -0.16 -0.05 -0.06 0.01 -0.01 0.01 -0.04 0.02 -0.05 18 1 -0.09 -0.05 -0.06 -0.01 0.00 0.01 0.04 -0.02 -0.05 19 1 0.09 0.05 -0.06 0.01 0.00 0.01 0.04 -0.02 0.05 20 1 0.16 0.05 -0.06 -0.01 0.01 0.01 -0.04 0.02 0.05 21 1 0.17 -0.11 0.05 0.01 0.01 0.00 0.01 -0.05 0.01 22 8 0.07 -0.04 0.06 0.02 0.10 0.01 -0.01 0.04 0.02 23 1 0.06 0.03 0.13 0.07 -0.17 -0.14 0.04 -0.23 -0.10 24 1 -0.02 -0.12 -0.06 0.04 0.04 -0.02 -0.02 -0.02 -0.07 25 1 0.03 -0.16 -0.05 0.05 0.08 -0.02 0.04 -0.01 -0.07 26 1 -0.26 0.15 0.12 0.07 0.05 0.41 -0.02 0.03 0.41 27 1 0.03 0.13 -0.07 0.14 -0.32 -0.10 0.08 -0.32 -0.10 28 1 -0.02 0.36 -0.10 -0.04 0.28 -0.16 -0.07 0.30 -0.17 10 11 12 A B A Frequencies -- 247.9537 281.6057 303.7360 Red. masses -- 2.2650 2.8735 1.2005 Frc consts -- 0.0820 0.1343 0.0653 IR Inten -- 0.9863 27.7713 20.7929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.01 0.01 0.15 -0.02 -0.02 -0.01 -0.01 2 6 -0.07 -0.09 -0.07 0.09 -0.04 -0.06 -0.02 0.00 0.03 3 6 -0.04 -0.07 0.00 0.03 -0.04 0.00 0.02 0.00 0.02 4 6 -0.03 -0.02 0.06 -0.03 0.07 0.05 0.01 0.00 -0.05 5 6 0.03 0.02 0.06 -0.03 0.07 -0.05 -0.01 0.00 -0.05 6 6 0.04 0.07 0.00 0.03 -0.04 0.00 -0.02 0.00 0.02 7 6 0.07 0.09 -0.07 0.09 -0.04 0.06 0.02 0.00 0.03 8 6 0.09 0.08 0.01 0.01 0.15 0.02 0.02 0.01 -0.01 9 1 0.10 0.05 0.25 -0.18 0.14 -0.01 0.00 0.02 -0.17 10 1 0.07 0.29 -0.06 0.05 0.22 0.02 0.07 -0.09 0.04 11 1 0.12 -0.11 -0.10 0.09 0.28 0.03 0.00 0.13 0.06 12 1 0.02 0.15 -0.12 0.12 -0.12 0.11 0.06 0.00 0.05 13 1 0.14 0.07 -0.12 0.00 0.00 0.13 -0.01 0.02 0.05 14 8 0.06 0.07 0.01 -0.07 -0.16 0.00 -0.03 -0.03 0.03 15 1 0.01 0.34 -0.09 -0.12 0.13 -0.25 -0.15 0.55 -0.28 16 1 0.06 0.12 0.01 -0.01 -0.10 0.00 -0.04 -0.01 0.03 17 1 0.08 0.02 0.09 -0.09 0.16 -0.12 -0.07 -0.01 -0.07 18 1 -0.02 0.02 0.09 0.08 0.04 -0.13 0.03 0.00 -0.07 19 1 0.02 -0.02 0.09 0.08 0.04 0.13 -0.03 0.00 -0.07 20 1 -0.08 -0.02 0.09 -0.09 0.16 0.12 0.07 0.01 -0.07 21 1 -0.06 -0.12 0.01 -0.01 -0.10 0.00 0.04 0.01 0.03 22 8 -0.06 -0.07 0.01 -0.07 -0.16 0.00 0.03 0.03 0.03 23 1 -0.01 -0.34 -0.09 -0.12 0.13 0.25 0.15 -0.55 -0.28 24 1 -0.14 -0.07 -0.12 0.00 0.00 -0.13 0.01 -0.02 0.05 25 1 -0.02 -0.15 -0.12 0.12 -0.12 -0.11 -0.06 0.00 0.05 26 1 -0.10 -0.05 0.25 -0.18 0.14 0.01 0.00 -0.02 -0.17 27 1 -0.07 -0.29 -0.06 0.05 0.22 -0.02 -0.07 0.09 0.04 28 1 -0.12 0.11 -0.10 0.09 0.28 -0.03 0.00 -0.13 0.06 13 14 15 B A B Frequencies -- 311.0163 339.6833 424.9324 Red. masses -- 1.1122 2.7185 2.8282 Frc consts -- 0.0634 0.1848 0.3009 IR Inten -- 151.6739 0.0058 16.5145 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.07 0.15 -0.02 -0.05 -0.05 0.00 2 6 -0.01 0.00 0.00 0.09 0.06 -0.03 -0.03 -0.06 -0.02 3 6 -0.01 0.00 -0.02 -0.04 0.03 0.00 0.00 -0.03 0.10 4 6 0.01 -0.02 0.02 -0.04 0.02 0.07 -0.09 0.15 -0.03 5 6 0.01 -0.02 -0.02 0.04 -0.02 0.07 -0.09 0.15 0.03 6 6 -0.01 0.00 0.02 0.04 -0.03 0.00 0.00 -0.03 -0.10 7 6 -0.01 0.00 0.00 -0.09 -0.06 -0.03 -0.03 -0.06 0.02 8 6 0.01 -0.04 -0.01 -0.07 -0.15 -0.02 -0.05 -0.05 0.00 9 1 0.04 -0.02 -0.16 0.03 -0.14 -0.10 -0.06 -0.04 -0.08 10 1 0.06 -0.15 0.03 -0.05 -0.25 0.01 -0.04 -0.11 0.03 11 1 -0.03 0.05 0.05 -0.14 -0.15 0.03 -0.07 0.01 0.04 12 1 0.01 0.03 0.00 -0.11 -0.03 -0.06 0.04 -0.19 0.10 13 1 0.00 0.00 0.00 -0.06 -0.12 -0.07 -0.10 0.03 0.11 14 8 0.00 0.02 0.03 0.11 0.09 -0.01 0.15 -0.03 -0.03 15 1 -0.12 0.59 -0.25 0.03 0.42 -0.07 0.08 0.21 0.02 16 1 -0.01 0.01 0.03 0.07 0.00 -0.01 -0.08 -0.07 -0.08 17 1 -0.04 -0.01 -0.05 0.15 0.00 0.13 0.18 0.15 0.19 18 1 0.04 -0.06 -0.05 -0.02 0.03 0.13 -0.25 0.26 0.17 19 1 0.04 -0.06 0.05 0.02 -0.03 0.13 -0.25 0.26 -0.17 20 1 -0.04 -0.01 0.05 -0.15 0.00 0.13 0.18 0.15 -0.19 21 1 -0.01 0.01 -0.03 -0.07 0.00 -0.01 -0.08 -0.07 0.08 22 8 0.00 0.02 -0.03 -0.11 -0.09 -0.01 0.15 -0.03 0.03 23 1 -0.12 0.59 0.25 -0.03 -0.42 -0.07 0.08 0.21 -0.02 24 1 0.00 0.00 0.00 0.06 0.12 -0.07 -0.10 0.03 -0.11 25 1 0.01 0.03 0.00 0.11 0.03 -0.06 0.04 -0.19 -0.10 26 1 0.04 -0.02 0.16 -0.03 0.14 -0.10 -0.06 -0.04 0.08 27 1 0.06 -0.15 -0.03 0.05 0.25 0.01 -0.04 -0.11 -0.03 28 1 -0.03 0.05 -0.05 0.14 0.15 0.03 -0.07 0.01 -0.04 16 17 18 B A B Frequencies -- 473.7631 481.9758 499.9292 Red. masses -- 2.6399 2.2246 2.6420 Frc consts -- 0.3491 0.3045 0.3890 IR Inten -- 8.3747 0.4666 6.0673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.02 0.00 0.00 -0.02 -0.08 -0.07 0.01 2 6 -0.09 0.11 -0.05 -0.04 0.09 -0.04 -0.02 -0.08 0.02 3 6 0.04 0.09 0.04 -0.03 0.06 0.12 0.10 -0.03 -0.10 4 6 0.11 0.02 0.01 -0.02 0.01 -0.03 0.07 0.15 0.00 5 6 0.11 0.02 -0.01 0.02 -0.01 -0.03 0.07 0.15 0.00 6 6 0.04 0.09 -0.04 0.03 -0.06 0.12 0.10 -0.03 0.10 7 6 -0.09 0.11 0.05 0.04 -0.09 -0.04 -0.02 -0.08 -0.02 8 6 -0.05 -0.05 0.02 0.00 0.00 -0.02 -0.08 -0.07 -0.01 9 1 0.19 -0.04 -0.05 -0.12 -0.01 0.07 -0.07 -0.07 0.04 10 1 -0.09 -0.23 0.03 0.01 0.13 -0.04 -0.10 -0.04 -0.03 11 1 -0.13 -0.14 0.03 0.05 0.01 -0.05 -0.07 -0.11 -0.04 12 1 0.03 -0.07 0.18 -0.12 0.12 -0.21 -0.14 0.01 -0.12 13 1 -0.21 0.25 0.19 0.17 -0.31 -0.23 0.03 -0.28 -0.15 14 8 -0.02 -0.12 0.00 -0.08 0.10 0.02 -0.05 0.03 0.00 15 1 -0.01 -0.12 -0.15 -0.05 -0.03 0.01 -0.03 -0.05 -0.12 16 1 0.10 0.21 -0.02 0.04 -0.13 0.08 0.15 -0.06 0.06 17 1 0.08 0.02 -0.03 -0.14 0.04 -0.16 -0.04 0.23 -0.10 18 1 0.11 -0.02 -0.02 0.23 -0.01 -0.16 0.29 0.20 -0.11 19 1 0.11 -0.02 0.02 -0.23 0.01 -0.16 0.29 0.20 0.11 20 1 0.08 0.02 0.03 0.14 -0.04 -0.16 -0.04 0.23 0.10 21 1 0.10 0.21 0.02 -0.04 0.13 0.08 0.15 -0.06 -0.06 22 8 -0.02 -0.12 0.00 0.08 -0.10 0.02 -0.05 0.03 0.00 23 1 -0.01 -0.12 0.15 0.05 0.03 0.01 -0.03 -0.05 0.12 24 1 -0.21 0.25 -0.19 -0.17 0.31 -0.23 0.03 -0.28 0.15 25 1 0.03 -0.07 -0.18 0.12 -0.12 -0.21 -0.14 0.01 0.12 26 1 0.19 -0.04 0.05 0.12 0.01 0.07 -0.07 -0.07 -0.04 27 1 -0.09 -0.23 -0.03 -0.01 -0.13 -0.04 -0.10 -0.04 0.03 28 1 -0.13 -0.14 -0.03 -0.05 -0.01 -0.05 -0.07 -0.11 0.04 19 20 21 A A B Frequencies -- 555.4443 771.4568 782.4839 Red. masses -- 2.2128 1.2233 1.4145 Frc consts -- 0.4022 0.4289 0.5103 IR Inten -- 6.3509 1.8218 1.7998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.03 2 6 -0.06 0.10 -0.01 -0.01 0.03 -0.06 -0.03 0.06 -0.08 3 6 0.11 0.06 -0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.02 4 6 0.13 0.01 0.02 0.02 0.00 0.06 -0.03 -0.01 0.00 5 6 -0.13 -0.01 0.02 -0.02 0.00 0.06 -0.03 -0.01 0.00 6 6 -0.11 -0.06 -0.04 -0.01 0.01 -0.01 0.01 -0.02 0.02 7 6 0.06 -0.10 -0.01 0.01 -0.03 -0.06 -0.03 0.06 0.08 8 6 0.03 0.02 -0.01 0.00 -0.01 -0.02 0.01 0.02 0.03 9 1 -0.19 0.01 -0.01 -0.09 -0.02 0.08 0.17 0.04 -0.11 10 1 0.08 0.14 -0.01 0.20 0.09 0.08 -0.28 -0.14 -0.11 11 1 0.09 0.15 0.01 -0.15 -0.02 0.09 0.21 0.02 -0.12 12 1 0.05 -0.06 -0.03 0.24 -0.13 0.11 -0.33 0.18 -0.15 13 1 0.09 -0.07 -0.02 -0.19 0.08 0.13 0.24 -0.08 -0.17 14 8 0.04 0.04 0.00 0.01 0.01 0.00 0.03 -0.03 -0.05 15 1 0.01 0.12 0.19 0.00 0.02 0.06 0.02 0.02 -0.07 16 1 -0.22 -0.17 -0.02 0.03 0.08 -0.01 0.01 -0.10 -0.02 17 1 0.02 -0.15 0.17 -0.21 0.23 -0.16 -0.02 0.00 0.00 18 1 -0.35 -0.02 0.15 0.16 -0.25 -0.15 -0.03 0.01 0.00 19 1 0.35 0.02 0.15 -0.16 0.25 -0.15 -0.03 0.01 0.00 20 1 -0.02 0.15 0.17 0.21 -0.23 -0.16 -0.02 0.00 0.00 21 1 0.22 0.17 -0.02 -0.03 -0.08 -0.01 0.01 -0.10 0.02 22 8 -0.04 -0.04 0.00 -0.01 -0.01 0.00 0.03 -0.03 0.05 23 1 -0.01 -0.12 0.19 0.00 -0.02 0.06 0.02 0.02 0.07 24 1 -0.09 0.07 -0.02 0.19 -0.08 0.13 0.24 -0.08 0.17 25 1 -0.05 0.06 -0.03 -0.24 0.13 0.11 -0.33 0.18 0.15 26 1 0.19 -0.01 -0.01 0.09 0.02 0.08 0.17 0.04 0.11 27 1 -0.08 -0.14 -0.01 -0.20 -0.09 0.08 -0.28 -0.14 0.11 28 1 -0.09 -0.15 0.01 0.15 0.02 0.09 0.21 0.02 0.12 22 23 24 A B A Frequencies -- 800.4882 853.6421 900.6631 Red. masses -- 1.5226 1.9853 1.8458 Frc consts -- 0.5748 0.8524 0.8822 IR Inten -- 1.0263 2.4319 12.7413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.02 -0.05 -0.03 0.04 0.07 0.03 2 6 0.01 -0.03 0.05 0.04 -0.06 -0.02 -0.06 0.05 0.00 3 6 0.03 0.01 0.00 -0.04 0.06 0.09 0.00 -0.10 -0.07 4 6 0.05 0.01 0.07 0.10 0.02 0.06 -0.04 -0.04 0.01 5 6 -0.05 -0.01 0.07 0.10 0.02 -0.06 0.04 0.04 0.01 6 6 -0.03 -0.01 0.00 -0.04 0.06 -0.09 0.00 0.10 -0.07 7 6 -0.01 0.03 0.05 0.04 -0.06 0.02 0.06 -0.05 0.00 8 6 0.01 0.01 0.02 -0.02 -0.05 0.03 -0.04 -0.07 0.03 9 1 0.08 0.03 -0.09 -0.25 -0.04 -0.11 -0.36 -0.08 -0.11 10 1 -0.21 -0.09 -0.08 -0.19 0.02 -0.09 -0.21 0.03 -0.09 11 1 0.18 0.04 -0.09 0.25 0.17 -0.07 0.24 0.18 -0.06 12 1 -0.23 0.11 -0.10 -0.13 -0.08 -0.07 -0.05 -0.13 -0.04 13 1 0.19 -0.04 -0.11 0.25 0.05 -0.07 0.25 0.15 -0.03 14 8 0.05 -0.03 -0.06 -0.05 0.01 0.07 -0.02 0.01 0.05 15 1 0.03 0.06 0.00 -0.04 0.00 0.05 -0.02 -0.01 -0.01 16 1 0.01 -0.06 -0.04 -0.16 0.05 -0.01 0.00 0.21 -0.02 17 1 -0.25 0.20 -0.15 0.27 -0.02 0.06 0.05 0.14 -0.03 18 1 0.10 -0.28 -0.14 -0.14 -0.05 0.06 0.03 -0.02 -0.02 19 1 -0.10 0.28 -0.14 -0.14 -0.05 -0.06 -0.03 0.02 -0.02 20 1 0.25 -0.20 -0.15 0.27 -0.02 -0.06 -0.05 -0.14 -0.03 21 1 -0.01 0.06 -0.04 -0.16 0.05 0.01 0.00 -0.21 -0.02 22 8 -0.05 0.03 -0.06 -0.05 0.01 -0.07 0.02 -0.01 0.05 23 1 -0.03 -0.06 0.00 -0.04 0.00 -0.05 0.02 0.01 -0.01 24 1 -0.19 0.04 -0.11 0.25 0.05 0.07 -0.25 -0.15 -0.03 25 1 0.23 -0.11 -0.10 -0.13 -0.08 0.07 0.05 0.13 -0.04 26 1 -0.08 -0.03 -0.09 -0.25 -0.04 0.11 0.36 0.08 -0.11 27 1 0.21 0.09 -0.08 -0.19 0.02 0.09 0.21 -0.03 -0.09 28 1 -0.18 -0.04 -0.09 0.25 0.17 0.07 -0.24 -0.18 -0.06 25 26 27 B A B Frequencies -- 945.6641 964.9983 1015.4792 Red. masses -- 1.8029 3.0006 1.6275 Frc consts -- 0.9499 1.6463 0.9888 IR Inten -- 23.5125 7.6036 6.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.01 0.10 0.06 -0.02 -0.06 -0.05 0.04 2 6 -0.06 0.01 0.00 -0.10 -0.02 0.02 0.05 0.07 -0.05 3 6 0.01 -0.09 0.03 -0.06 -0.10 0.12 -0.03 -0.01 -0.05 4 6 0.05 0.02 0.08 0.13 -0.08 -0.01 0.03 0.00 0.06 5 6 0.05 0.02 -0.08 -0.13 0.08 -0.01 0.03 0.00 -0.06 6 6 0.01 -0.09 -0.03 0.06 0.10 0.12 -0.03 -0.01 0.05 7 6 -0.06 0.01 0.00 0.10 0.02 0.02 0.05 0.07 0.05 8 6 0.04 0.07 -0.01 -0.10 -0.06 -0.02 -0.06 -0.05 -0.04 9 1 0.36 0.08 0.04 -0.22 -0.07 0.07 -0.22 -0.07 0.10 10 1 0.09 -0.07 0.04 0.02 0.02 0.03 0.13 0.10 0.04 11 1 -0.11 -0.14 0.00 -0.20 -0.06 0.05 -0.21 -0.03 0.07 12 1 -0.07 -0.01 0.00 0.17 0.18 0.01 0.16 0.42 0.00 13 1 -0.15 -0.15 -0.01 0.04 -0.10 0.00 0.07 -0.05 -0.02 14 8 -0.04 0.02 0.05 0.05 -0.03 -0.08 0.01 -0.02 -0.04 15 1 -0.03 -0.01 0.03 0.08 -0.08 -0.24 0.02 -0.02 -0.07 16 1 -0.14 -0.23 0.00 0.07 0.03 0.07 -0.14 -0.18 0.03 17 1 0.34 0.05 0.08 -0.24 -0.20 0.04 0.18 -0.03 0.06 18 1 -0.17 0.04 0.06 -0.13 0.18 0.03 -0.14 0.01 0.05 19 1 -0.17 0.04 -0.06 0.13 -0.18 0.03 -0.14 0.01 -0.05 20 1 0.34 0.05 -0.08 0.24 0.20 0.04 0.18 -0.03 -0.06 21 1 -0.14 -0.23 0.00 -0.07 -0.03 0.07 -0.14 -0.18 -0.03 22 8 -0.04 0.02 -0.05 -0.05 0.03 -0.08 0.01 -0.02 0.04 23 1 -0.03 -0.01 -0.03 -0.08 0.08 -0.24 0.02 -0.02 0.07 24 1 -0.15 -0.15 0.01 -0.04 0.10 0.00 0.07 -0.05 0.02 25 1 -0.07 -0.01 0.00 -0.17 -0.18 0.01 0.16 0.42 0.00 26 1 0.36 0.08 -0.04 0.22 0.07 0.07 -0.22 -0.07 -0.10 27 1 0.09 -0.07 -0.04 -0.02 -0.02 0.03 0.13 0.10 -0.04 28 1 -0.11 -0.14 0.00 0.20 0.06 0.05 -0.21 -0.03 -0.07 28 29 30 A B A Frequencies -- 1015.9792 1027.7288 1049.8409 Red. masses -- 1.8069 2.6774 1.8119 Frc consts -- 1.0989 1.6662 1.1766 IR Inten -- 25.8467 32.7835 0.1029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 -0.10 0.01 -0.01 0.08 0.00 -0.02 2 6 -0.03 0.06 -0.03 0.12 0.01 0.02 -0.08 -0.06 0.03 3 6 -0.08 -0.03 -0.04 0.15 0.04 0.02 0.03 0.06 -0.05 4 6 0.08 -0.08 0.00 -0.12 -0.04 0.06 -0.03 -0.11 0.01 5 6 -0.08 0.08 0.00 -0.12 -0.04 -0.06 0.03 0.11 0.01 6 6 0.08 0.03 -0.04 0.15 0.04 -0.02 -0.03 -0.06 -0.05 7 6 0.03 -0.06 -0.03 0.12 0.01 -0.02 0.08 0.06 0.03 8 6 -0.01 0.07 0.02 -0.10 0.01 0.01 -0.08 0.00 -0.02 9 1 0.38 0.08 -0.04 0.13 0.02 -0.01 0.04 0.00 0.06 10 1 -0.15 -0.21 0.00 -0.19 -0.17 0.00 -0.01 -0.05 0.03 11 1 -0.04 -0.16 -0.06 -0.15 -0.16 -0.03 -0.22 -0.13 0.02 12 1 -0.11 -0.37 -0.01 0.06 -0.15 0.00 0.09 0.23 -0.02 13 1 -0.08 -0.15 0.00 0.07 -0.03 0.00 0.09 -0.04 -0.03 14 8 -0.02 0.03 0.05 -0.02 0.03 0.06 -0.02 0.00 0.02 15 1 0.01 -0.04 -0.10 0.05 -0.15 -0.33 -0.04 0.06 0.12 16 1 0.01 -0.01 -0.01 0.07 0.03 0.03 -0.17 -0.29 -0.06 17 1 -0.09 0.07 0.00 -0.02 -0.10 0.04 0.20 0.38 -0.01 18 1 -0.13 -0.03 -0.02 -0.31 -0.11 0.04 -0.01 0.00 -0.02 19 1 0.13 0.03 -0.02 -0.31 -0.11 -0.04 0.01 0.00 -0.02 20 1 0.09 -0.07 0.00 -0.02 -0.10 -0.04 -0.20 -0.38 -0.01 21 1 -0.01 0.01 -0.01 0.07 0.03 -0.03 0.17 0.29 -0.06 22 8 0.02 -0.03 0.05 -0.02 0.03 -0.06 0.02 0.00 0.02 23 1 -0.01 0.04 -0.10 0.05 -0.15 0.33 0.04 -0.06 0.12 24 1 0.08 0.15 0.00 0.07 -0.03 0.00 -0.09 0.04 -0.03 25 1 0.11 0.37 -0.01 0.06 -0.15 0.00 -0.09 -0.23 -0.02 26 1 -0.38 -0.08 -0.04 0.13 0.02 0.01 -0.04 0.00 0.06 27 1 0.15 0.21 0.00 -0.19 -0.17 0.00 0.01 0.05 0.03 28 1 0.04 0.16 -0.06 -0.15 -0.16 0.03 0.22 0.13 0.02 31 32 33 A B B Frequencies -- 1078.8147 1090.7478 1115.4946 Red. masses -- 3.0476 2.0670 2.1221 Frc consts -- 2.0898 1.4489 1.5558 IR Inten -- 23.1855 4.3564 23.7443 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.01 -0.09 0.01 -0.02 -0.04 0.06 0.01 2 6 -0.12 -0.08 -0.02 0.11 0.07 0.03 0.08 -0.08 -0.02 3 6 -0.07 0.06 -0.04 -0.03 -0.10 0.06 -0.09 0.12 -0.04 4 6 0.02 0.21 -0.01 0.03 0.00 -0.07 0.06 0.02 -0.01 5 6 -0.02 -0.21 -0.01 0.03 0.00 0.07 0.06 0.02 0.01 6 6 0.07 -0.06 -0.04 -0.03 -0.10 -0.06 -0.09 0.12 0.04 7 6 0.12 0.08 -0.02 0.11 0.07 -0.03 0.08 -0.08 0.02 8 6 -0.10 -0.01 0.01 -0.09 0.01 0.02 -0.04 0.06 -0.01 9 1 0.02 0.00 -0.02 0.12 0.02 -0.04 0.29 0.07 0.03 10 1 -0.18 -0.11 -0.01 -0.20 -0.14 -0.02 -0.06 -0.18 0.03 11 1 -0.12 -0.10 -0.02 -0.10 -0.11 -0.04 -0.18 -0.20 -0.02 12 1 0.14 0.05 0.00 0.13 0.01 0.00 -0.03 -0.16 -0.02 13 1 0.16 0.18 0.01 0.14 0.22 0.02 -0.03 -0.31 -0.01 14 8 -0.02 0.03 0.06 -0.02 0.01 0.02 0.02 -0.03 -0.06 15 1 0.00 -0.04 -0.11 -0.08 0.16 0.34 -0.01 0.08 0.12 16 1 0.08 -0.05 -0.04 0.04 -0.15 -0.12 -0.22 -0.03 0.04 17 1 -0.05 -0.26 -0.01 -0.06 0.11 -0.05 -0.11 -0.17 -0.01 18 1 -0.13 -0.38 -0.02 0.24 0.02 -0.05 -0.04 -0.13 0.00 19 1 0.13 0.38 -0.02 0.24 0.02 0.05 -0.04 -0.13 0.00 20 1 0.05 0.26 -0.01 -0.06 0.11 0.05 -0.11 -0.17 0.01 21 1 -0.08 0.05 -0.04 0.04 -0.15 0.12 -0.22 -0.03 -0.04 22 8 0.02 -0.03 0.06 -0.02 0.01 -0.02 0.02 -0.03 0.06 23 1 0.00 0.04 -0.11 -0.08 0.16 -0.34 -0.01 0.08 -0.12 24 1 -0.16 -0.18 0.01 0.14 0.22 -0.02 -0.03 -0.31 0.01 25 1 -0.14 -0.05 0.00 0.13 0.01 0.00 -0.03 -0.16 0.02 26 1 -0.02 0.00 -0.02 0.12 0.02 0.04 0.29 0.07 -0.03 27 1 0.18 0.11 -0.01 -0.20 -0.14 0.02 -0.06 -0.18 -0.03 28 1 0.12 0.10 -0.02 -0.10 -0.11 0.04 -0.18 -0.20 0.02 34 35 36 A B A Frequencies -- 1123.9603 1164.5076 1173.1128 Red. masses -- 1.4676 1.8975 2.8968 Frc consts -- 1.0923 1.5161 2.3488 IR Inten -- 39.9371 5.3474 25.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 0.01 -0.01 0.06 -0.03 0.06 0.03 2 6 -0.05 -0.02 -0.07 -0.01 -0.01 -0.10 0.09 -0.09 -0.05 3 6 0.05 0.05 0.04 0.04 0.04 0.12 -0.12 0.15 -0.02 4 6 -0.01 -0.02 0.02 -0.02 0.00 -0.06 0.12 -0.08 0.00 5 6 0.01 0.02 0.02 -0.02 0.00 0.06 -0.12 0.08 0.00 6 6 -0.05 -0.05 0.04 0.04 0.04 -0.12 0.12 -0.15 -0.02 7 6 0.05 0.02 -0.07 -0.01 -0.01 0.10 -0.09 0.09 -0.05 8 6 -0.04 0.02 0.04 0.01 -0.01 -0.06 0.03 -0.06 0.03 9 1 0.10 0.03 -0.08 -0.03 -0.02 0.11 -0.23 -0.06 -0.06 10 1 -0.22 -0.12 -0.04 0.24 0.09 0.05 0.00 0.15 -0.05 11 1 0.06 -0.04 -0.06 -0.18 -0.03 0.07 0.22 0.20 0.01 12 1 0.10 -0.17 0.02 -0.15 0.17 -0.05 0.04 0.07 0.03 13 1 0.02 0.24 0.06 0.08 -0.28 -0.08 -0.03 0.35 0.03 14 8 0.00 0.00 -0.04 -0.01 -0.01 0.05 -0.01 0.03 0.05 15 1 -0.05 0.14 0.28 -0.03 0.05 0.13 0.03 -0.09 -0.14 16 1 0.06 0.05 0.02 0.21 -0.07 -0.28 0.17 -0.13 -0.04 17 1 -0.12 -0.14 0.01 -0.17 0.04 -0.06 -0.08 0.10 0.01 18 1 0.23 0.30 0.01 0.03 -0.14 -0.04 -0.04 0.12 -0.03 19 1 -0.23 -0.30 0.01 0.03 -0.14 0.04 0.04 -0.12 -0.03 20 1 0.12 0.14 0.01 -0.17 0.04 0.06 0.08 -0.10 0.01 21 1 -0.06 -0.05 0.02 0.21 -0.07 0.28 -0.17 0.13 -0.04 22 8 0.00 0.00 -0.04 -0.01 -0.01 -0.05 0.01 -0.03 0.05 23 1 0.05 -0.14 0.28 -0.03 0.05 -0.13 -0.03 0.09 -0.14 24 1 -0.02 -0.24 0.06 0.08 -0.28 0.08 0.03 -0.35 0.03 25 1 -0.10 0.17 0.02 -0.15 0.17 0.05 -0.04 -0.07 0.03 26 1 -0.10 -0.03 -0.08 -0.03 -0.02 -0.11 0.23 0.06 -0.06 27 1 0.22 0.12 -0.04 0.24 0.09 -0.05 0.00 -0.15 -0.05 28 1 -0.06 0.04 -0.06 -0.18 -0.03 -0.07 -0.22 -0.20 0.01 37 38 39 A B B Frequencies -- 1187.9095 1279.7550 1280.3211 Red. masses -- 1.3212 1.2861 1.3003 Frc consts -- 1.0985 1.2410 1.2559 IR Inten -- 1.7303 14.4324 25.5954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.01 0.01 0.01 0.01 -0.03 -0.03 2 6 0.00 0.00 -0.06 0.02 -0.03 -0.02 -0.01 0.04 0.04 3 6 0.03 0.01 0.08 -0.01 0.01 -0.03 0.05 0.01 -0.03 4 6 -0.02 0.00 -0.02 -0.03 -0.04 0.08 0.01 0.05 0.04 5 6 0.02 0.00 -0.02 -0.03 -0.04 -0.08 0.01 0.05 -0.04 6 6 -0.03 -0.01 0.08 -0.01 0.01 0.03 0.05 0.01 0.03 7 6 0.00 0.00 -0.06 0.02 -0.03 0.02 -0.01 0.04 -0.04 8 6 0.00 0.01 0.04 -0.01 0.01 -0.01 0.01 -0.03 0.03 9 1 0.01 0.01 -0.06 0.05 0.01 0.02 -0.06 -0.02 -0.06 10 1 -0.13 -0.05 -0.03 0.02 -0.03 0.02 -0.08 0.04 -0.04 11 1 0.11 0.02 -0.04 -0.05 -0.03 0.00 0.12 0.07 0.00 12 1 0.10 -0.07 0.03 -0.01 0.01 0.00 0.06 -0.02 0.02 13 1 -0.08 0.11 0.05 0.08 -0.02 -0.01 -0.18 -0.12 0.01 14 8 0.02 0.01 -0.03 -0.01 -0.02 -0.02 -0.02 -0.02 -0.01 15 1 0.07 -0.12 -0.29 -0.06 0.12 0.28 -0.08 0.15 0.35 16 1 -0.33 -0.01 0.26 0.36 0.33 -0.05 0.16 -0.17 -0.13 17 1 0.21 0.20 0.02 0.20 0.06 0.03 -0.14 -0.29 0.02 18 1 -0.13 -0.17 0.01 0.02 0.30 0.04 -0.22 -0.14 0.02 19 1 0.13 0.17 0.01 0.02 0.30 -0.04 -0.22 -0.14 -0.02 20 1 -0.21 -0.20 0.02 0.20 0.06 -0.03 -0.14 -0.29 -0.02 21 1 0.33 0.01 0.26 0.36 0.33 0.05 0.16 -0.17 0.13 22 8 -0.02 -0.01 -0.03 -0.01 -0.02 0.02 -0.02 -0.02 0.01 23 1 -0.07 0.12 -0.29 -0.06 0.12 -0.28 -0.08 0.15 -0.35 24 1 0.08 -0.11 0.05 0.08 -0.02 0.01 -0.18 -0.12 -0.01 25 1 -0.10 0.07 0.03 -0.01 0.01 0.00 0.06 -0.02 -0.02 26 1 -0.01 -0.01 -0.06 0.05 0.01 -0.02 -0.06 -0.02 0.06 27 1 0.13 0.05 -0.03 0.02 -0.03 -0.02 -0.08 0.04 0.04 28 1 -0.11 -0.02 -0.04 -0.05 -0.03 0.00 0.12 0.07 0.00 40 41 42 A B A Frequencies -- 1298.1425 1311.4765 1331.2972 Red. masses -- 1.2086 1.1701 1.2226 Frc consts -- 1.2000 1.1858 1.2767 IR Inten -- 25.9606 0.2681 18.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.06 0.00 -0.01 0.06 0.01 -0.01 -0.03 2 6 0.00 0.02 0.04 0.00 0.02 -0.03 0.00 0.02 0.02 3 6 0.02 0.03 -0.02 0.02 -0.03 -0.02 -0.01 0.04 0.05 4 6 0.01 0.00 0.03 0.01 0.03 0.03 0.03 0.00 -0.05 5 6 -0.01 0.00 0.03 0.01 0.03 -0.03 -0.03 0.00 -0.05 6 6 -0.02 -0.03 -0.02 0.02 -0.03 0.02 0.01 -0.04 0.05 7 6 0.00 -0.02 0.04 0.00 0.02 0.03 0.00 -0.02 0.02 8 6 -0.01 0.02 -0.06 0.00 -0.01 -0.06 -0.01 0.01 -0.03 9 1 0.04 0.01 0.09 -0.02 -0.02 0.08 0.06 0.01 0.04 10 1 0.16 0.00 0.04 0.16 0.05 0.03 0.08 0.00 0.03 11 1 -0.16 -0.05 0.03 -0.14 -0.01 0.04 -0.06 -0.01 0.01 12 1 -0.19 -0.13 -0.03 -0.27 -0.30 -0.03 -0.05 -0.03 0.00 13 1 0.28 0.29 -0.01 0.23 0.29 -0.01 0.17 0.15 -0.01 14 8 0.01 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.03 15 1 0.06 -0.12 -0.26 -0.01 0.02 0.05 -0.05 0.10 0.22 16 1 -0.17 0.10 0.13 -0.08 -0.03 0.07 0.26 0.37 0.09 17 1 -0.07 -0.04 0.00 -0.13 -0.30 0.02 0.21 0.21 0.01 18 1 0.18 0.17 -0.01 0.00 0.09 0.01 -0.21 -0.13 0.00 19 1 -0.18 -0.17 -0.01 0.00 0.09 -0.01 0.21 0.13 0.00 20 1 0.07 0.04 0.00 -0.13 -0.30 -0.02 -0.21 -0.21 0.01 21 1 0.17 -0.10 0.13 -0.08 -0.03 -0.07 -0.26 -0.37 0.09 22 8 -0.01 -0.02 0.01 0.00 0.00 0.01 0.01 0.01 -0.03 23 1 -0.06 0.12 -0.26 -0.01 0.02 -0.05 0.05 -0.10 0.22 24 1 -0.28 -0.29 -0.01 0.23 0.29 0.01 -0.17 -0.15 -0.01 25 1 0.19 0.13 -0.03 -0.27 -0.30 0.03 0.05 0.03 0.00 26 1 -0.04 -0.01 0.09 -0.02 -0.02 -0.08 -0.06 -0.01 0.04 27 1 -0.16 0.00 0.04 0.16 0.05 -0.03 -0.08 0.00 0.03 28 1 0.16 0.05 0.03 -0.14 -0.01 -0.04 0.06 0.01 0.01 43 44 45 A B B Frequencies -- 1337.1133 1353.6562 1368.9196 Red. masses -- 1.2926 1.1437 1.3677 Frc consts -- 1.3616 1.2348 1.5100 IR Inten -- 13.3526 4.5074 8.7565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.01 0.00 -0.02 0.02 -0.03 0.01 2 6 0.01 0.07 0.00 0.01 0.01 0.01 0.04 0.09 0.00 3 6 0.04 0.02 -0.04 -0.02 0.04 0.03 0.01 0.03 -0.02 4 6 0.03 0.01 0.00 -0.01 -0.03 0.03 -0.02 -0.05 -0.02 5 6 -0.03 -0.01 0.00 -0.01 -0.03 -0.03 -0.02 -0.05 0.02 6 6 -0.04 -0.02 -0.04 -0.02 0.04 -0.03 0.01 0.03 0.02 7 6 -0.01 -0.07 0.00 0.01 0.01 -0.01 0.04 0.09 0.00 8 6 -0.01 0.03 0.03 0.01 0.00 0.02 0.02 -0.03 -0.01 9 1 0.11 0.04 -0.03 -0.04 0.00 -0.03 -0.15 -0.04 0.01 10 1 -0.07 -0.09 0.02 -0.05 -0.01 -0.02 -0.02 0.06 -0.05 11 1 0.07 -0.05 -0.06 0.03 -0.01 0.00 -0.05 0.04 0.07 12 1 0.28 0.43 0.01 0.04 0.03 0.00 -0.22 -0.39 0.00 13 1 -0.01 -0.04 0.01 -0.10 -0.10 0.01 -0.15 -0.23 -0.02 14 8 0.01 0.01 0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 15 1 0.05 -0.09 -0.20 0.03 -0.06 -0.14 -0.02 0.05 0.09 16 1 0.15 0.24 -0.04 -0.02 -0.24 -0.17 -0.10 -0.14 0.01 17 1 0.04 0.08 0.00 -0.09 -0.26 0.01 0.18 0.30 -0.01 18 1 0.11 0.16 -0.01 0.26 0.46 0.02 0.06 0.03 0.00 19 1 -0.11 -0.16 -0.01 0.26 0.46 -0.02 0.06 0.03 0.00 20 1 -0.04 -0.08 0.00 -0.09 -0.26 -0.01 0.18 0.30 0.01 21 1 -0.15 -0.24 -0.04 -0.02 -0.24 0.17 -0.10 -0.14 -0.01 22 8 -0.01 -0.01 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 23 1 -0.05 0.09 -0.20 0.03 -0.06 0.14 -0.02 0.05 -0.09 24 1 0.01 0.04 0.01 -0.10 -0.10 -0.01 -0.15 -0.23 0.02 25 1 -0.28 -0.43 0.01 0.04 0.03 0.00 -0.22 -0.39 0.00 26 1 -0.11 -0.04 -0.03 -0.04 0.00 0.03 -0.15 -0.04 -0.01 27 1 0.07 0.09 0.02 -0.05 -0.01 0.02 -0.02 0.06 0.05 28 1 -0.07 0.05 -0.06 0.03 -0.01 0.00 -0.05 0.04 -0.07 46 47 48 A B A Frequencies -- 1408.0781 1416.2542 1417.4449 Red. masses -- 1.4070 1.2932 1.3028 Frc consts -- 1.6436 1.5282 1.5422 IR Inten -- 2.6213 22.7753 1.6504 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 -0.02 -0.01 0.04 0.02 0.01 2 6 0.05 0.08 -0.02 0.03 0.05 -0.02 0.00 -0.01 0.02 3 6 -0.02 -0.05 0.03 0.01 -0.06 0.06 -0.04 0.04 -0.05 4 6 -0.05 -0.04 0.00 0.00 0.02 0.00 -0.04 -0.05 0.01 5 6 0.05 0.04 0.00 0.00 0.02 0.00 0.04 0.05 0.01 6 6 0.02 0.05 0.03 0.01 -0.06 -0.06 0.04 -0.04 -0.05 7 6 -0.05 -0.08 -0.02 0.03 0.05 0.02 0.00 0.01 0.02 8 6 -0.02 0.02 0.00 -0.02 -0.02 0.01 -0.04 -0.02 0.01 9 1 0.13 0.03 0.00 0.05 -0.02 -0.01 0.19 0.00 -0.01 10 1 0.08 -0.02 0.06 0.02 0.07 0.00 0.11 0.10 0.06 11 1 0.05 -0.03 -0.07 0.06 0.09 0.00 0.14 0.12 -0.05 12 1 0.10 0.18 -0.02 0.02 0.01 0.03 0.09 0.11 0.03 13 1 0.19 0.39 0.04 -0.12 -0.32 -0.05 -0.01 -0.12 -0.04 14 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.02 15 1 -0.01 0.02 0.04 -0.01 0.01 0.03 -0.03 0.03 0.10 16 1 0.03 -0.31 -0.14 -0.19 0.41 0.29 -0.25 0.27 0.29 17 1 -0.11 -0.15 -0.01 -0.10 -0.19 0.02 -0.20 -0.24 -0.01 18 1 -0.16 -0.19 0.02 0.08 0.08 -0.02 -0.06 -0.14 -0.01 19 1 0.16 0.19 0.02 0.08 0.08 0.02 0.06 0.14 -0.01 20 1 0.11 0.15 -0.01 -0.10 -0.19 -0.02 0.20 0.24 -0.01 21 1 -0.03 0.31 -0.14 -0.19 0.41 -0.29 0.25 -0.27 0.29 22 8 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 -0.02 23 1 0.01 -0.02 0.04 -0.01 0.01 -0.03 0.03 -0.03 0.10 24 1 -0.19 -0.39 0.04 -0.12 -0.32 0.05 0.01 0.12 -0.04 25 1 -0.10 -0.18 -0.02 0.02 0.01 -0.03 -0.09 -0.11 0.03 26 1 -0.13 -0.03 0.00 0.05 -0.02 0.01 -0.19 0.00 -0.01 27 1 -0.08 0.02 0.06 0.02 0.07 0.00 -0.11 -0.10 0.06 28 1 -0.05 0.03 -0.07 0.06 0.09 0.00 -0.14 -0.12 -0.05 49 50 51 B A A Frequencies -- 1434.6604 1438.9581 1453.5944 Red. masses -- 1.2728 1.3229 1.6912 Frc consts -- 1.5435 1.6139 2.1054 IR Inten -- 9.4470 1.8993 4.6167 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.00 -0.08 -0.04 0.00 0.03 0.02 -0.01 2 6 0.01 0.01 -0.01 0.01 0.01 0.01 -0.04 -0.04 0.00 3 6 -0.03 -0.04 0.01 0.00 0.04 -0.02 0.11 0.05 0.02 4 6 0.01 0.02 0.00 -0.04 -0.05 0.00 -0.06 -0.07 -0.01 5 6 0.01 0.02 0.00 0.04 0.05 0.00 0.06 0.07 -0.01 6 6 -0.03 -0.04 -0.01 0.00 -0.04 -0.02 -0.11 -0.05 0.02 7 6 0.01 0.01 0.01 -0.01 -0.01 0.01 0.04 0.04 0.00 8 6 0.09 0.04 0.00 0.08 0.04 0.00 -0.03 -0.02 -0.01 9 1 -0.39 0.00 0.01 -0.35 0.01 0.00 0.11 -0.01 0.03 10 1 -0.28 -0.20 -0.14 -0.26 -0.19 -0.13 0.09 0.05 0.04 11 1 -0.28 -0.23 0.13 -0.26 -0.23 0.11 0.09 0.10 -0.03 12 1 -0.03 0.01 -0.01 0.02 0.08 0.00 -0.12 -0.14 -0.04 13 1 -0.04 -0.04 0.01 0.00 0.00 0.00 -0.10 -0.08 0.04 14 8 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.03 15 1 0.01 -0.02 -0.08 0.00 0.01 -0.01 0.07 -0.12 -0.29 16 1 0.10 0.14 0.00 0.01 0.14 0.06 0.36 0.08 -0.22 17 1 -0.04 -0.08 0.01 -0.13 -0.17 -0.01 -0.08 -0.14 -0.01 18 1 -0.03 -0.05 -0.01 -0.11 -0.15 0.00 -0.15 -0.19 0.01 19 1 -0.03 -0.05 0.01 0.11 0.15 0.00 0.15 0.19 0.01 20 1 -0.04 -0.08 -0.01 0.13 0.17 -0.01 0.08 0.14 -0.01 21 1 0.10 0.14 0.00 -0.01 -0.14 0.06 -0.36 -0.08 -0.22 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.03 23 1 0.01 -0.02 0.08 0.00 -0.01 -0.01 -0.07 0.12 -0.29 24 1 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.10 0.08 0.04 25 1 -0.03 0.01 0.01 -0.02 -0.08 0.00 0.12 0.14 -0.04 26 1 -0.39 0.00 -0.01 0.35 -0.01 0.00 -0.11 0.01 0.03 27 1 -0.28 -0.20 0.14 0.26 0.19 -0.13 -0.09 -0.05 0.04 28 1 -0.28 -0.23 -0.13 0.26 0.23 0.11 -0.09 -0.10 -0.03 52 53 54 B A B Frequencies -- 1455.2582 1500.9142 1505.9136 Red. masses -- 1.5817 1.0818 1.0869 Frc consts -- 1.9736 1.4359 1.4522 IR Inten -- 17.8672 0.0257 1.2505 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.04 0.00 0.03 -0.02 0.00 -0.05 0.02 0.00 3 6 0.11 0.05 0.03 0.01 0.01 0.00 -0.01 0.00 0.00 4 6 -0.03 -0.04 -0.01 -0.04 0.03 0.00 0.02 -0.01 0.00 5 6 -0.03 -0.04 0.01 0.04 -0.03 0.00 0.02 -0.01 0.00 6 6 0.11 0.05 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 7 6 -0.05 -0.04 0.00 -0.03 0.02 0.00 -0.05 0.02 0.00 8 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 0.01 -0.04 0.04 0.00 0.02 0.06 0.00 0.03 10 1 -0.10 -0.06 -0.05 -0.04 0.02 -0.03 -0.07 0.04 -0.06 11 1 -0.10 -0.12 0.03 -0.04 0.04 0.04 -0.06 0.07 0.07 12 1 0.13 0.16 0.04 0.20 -0.13 0.18 0.31 -0.19 0.27 13 1 0.11 0.10 -0.04 0.20 -0.09 -0.20 0.31 -0.14 -0.30 14 8 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 0.13 0.30 0.01 -0.01 -0.04 0.01 -0.02 -0.04 16 1 -0.39 -0.09 0.23 0.02 -0.01 -0.02 0.03 -0.02 -0.03 17 1 0.01 0.05 0.00 -0.24 0.18 -0.25 -0.10 0.06 -0.10 18 1 0.10 0.12 0.00 -0.25 0.19 0.25 -0.11 0.07 0.10 19 1 0.10 0.12 0.00 0.25 -0.19 0.25 -0.11 0.07 -0.10 20 1 0.01 0.05 0.00 0.24 -0.18 -0.25 -0.10 0.06 0.10 21 1 -0.39 -0.09 -0.23 -0.02 0.01 -0.02 0.03 -0.02 0.03 22 8 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 0.13 -0.30 -0.01 0.01 -0.04 0.01 -0.02 0.04 24 1 0.11 0.10 0.04 -0.20 0.09 -0.20 0.31 -0.14 0.30 25 1 0.13 0.16 -0.04 -0.20 0.13 0.18 0.31 -0.19 -0.27 26 1 -0.11 0.01 0.04 -0.04 0.00 0.02 0.06 0.00 -0.03 27 1 -0.10 -0.06 0.05 0.04 -0.02 -0.03 -0.07 0.04 0.06 28 1 -0.10 -0.12 -0.03 0.04 -0.04 0.04 -0.06 0.07 -0.07 55 56 57 A B A Frequencies -- 1511.6005 1520.5057 1530.3599 Red. masses -- 1.0818 1.0947 1.0513 Frc consts -- 1.4564 1.4911 1.4506 IR Inten -- 0.0056 4.5466 7.8607 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 0.02 -0.03 2 6 -0.04 0.02 0.00 -0.02 0.00 0.00 -0.01 0.02 -0.01 3 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 4 6 -0.02 0.03 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 7 6 0.04 -0.02 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 9 1 -0.05 0.00 -0.03 0.04 0.00 0.03 0.18 -0.04 0.36 10 1 0.07 -0.04 0.05 -0.04 0.01 -0.03 -0.24 -0.07 -0.15 11 1 0.05 -0.07 -0.07 -0.03 0.05 0.04 -0.10 0.39 0.24 12 1 -0.26 0.16 -0.22 0.11 -0.06 0.09 -0.03 0.08 -0.06 13 1 -0.26 0.11 0.24 0.10 -0.04 -0.10 -0.07 0.05 0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 16 1 -0.03 0.03 0.04 0.03 -0.03 -0.04 -0.02 -0.01 0.00 17 1 -0.19 0.15 -0.19 0.30 -0.19 0.30 -0.01 0.00 -0.01 18 1 -0.19 0.15 0.19 0.30 -0.22 -0.30 -0.01 0.01 0.01 19 1 0.19 -0.15 0.19 0.30 -0.22 0.30 0.01 -0.01 0.01 20 1 0.19 -0.15 -0.19 0.30 -0.19 -0.30 0.01 0.00 -0.01 21 1 0.03 -0.03 0.04 0.03 -0.03 0.04 0.02 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 24 1 0.26 -0.11 0.24 0.10 -0.04 0.10 0.07 -0.05 0.07 25 1 0.26 -0.16 -0.22 0.11 -0.06 -0.09 0.03 -0.08 -0.06 26 1 0.05 0.00 -0.03 0.04 0.00 -0.03 -0.18 0.04 0.36 27 1 -0.07 0.04 0.05 -0.04 0.01 0.03 0.24 0.07 -0.15 28 1 -0.05 0.07 -0.07 -0.03 0.05 -0.04 0.10 -0.39 0.24 58 59 60 B B A Frequencies -- 1530.4223 1542.4788 1542.4856 Red. masses -- 1.0520 1.0477 1.0479 Frc consts -- 1.4518 1.4687 1.4689 IR Inten -- 3.1703 4.9829 6.1873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.01 -0.03 -0.02 -0.01 0.03 0.02 2 6 0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 8 6 0.01 -0.02 -0.03 0.01 -0.03 0.02 0.01 -0.03 0.02 9 1 0.18 -0.04 0.36 0.19 0.03 -0.34 0.19 0.03 -0.34 10 1 -0.24 -0.07 -0.15 -0.13 0.44 -0.17 -0.13 0.44 -0.18 11 1 -0.10 0.39 0.24 -0.24 -0.05 0.17 -0.24 -0.05 0.17 12 1 -0.03 0.08 -0.07 -0.04 0.04 -0.04 -0.04 0.04 -0.04 13 1 -0.07 0.05 0.07 -0.01 0.05 0.05 -0.01 0.05 0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.02 16 1 -0.02 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.00 17 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.02 -0.02 24 1 -0.07 0.05 -0.07 -0.01 0.05 -0.05 0.01 -0.05 0.05 25 1 -0.03 0.08 0.07 -0.04 0.04 0.04 0.04 -0.04 -0.04 26 1 0.18 -0.04 -0.36 0.19 0.03 0.34 -0.19 -0.03 -0.34 27 1 -0.24 -0.07 0.15 -0.13 0.44 0.17 0.13 -0.44 -0.18 28 1 -0.10 0.39 -0.24 -0.24 -0.05 -0.17 0.24 0.05 0.17 61 62 63 A B B Frequencies -- 2946.6116 2947.3195 3032.3686 Red. masses -- 1.0829 1.0829 1.0667 Frc consts -- 5.5398 5.5423 5.7791 IR Inten -- 77.0420 34.4460 4.4584 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 -0.02 0.01 -0.01 3 6 0.03 -0.02 -0.04 0.03 -0.02 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.03 6 6 -0.03 0.02 -0.04 0.03 -0.02 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 11 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 12 1 0.02 0.00 -0.02 -0.01 0.00 0.02 0.17 -0.09 -0.29 13 1 -0.02 0.01 -0.03 0.02 -0.01 0.03 0.12 -0.08 0.19 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.34 -0.26 0.55 -0.35 0.26 -0.55 0.00 0.00 0.00 17 1 0.02 -0.02 -0.04 0.00 0.01 0.00 -0.26 0.18 0.44 18 1 -0.01 0.01 -0.02 0.02 -0.01 0.03 -0.06 0.04 -0.12 19 1 0.01 -0.01 -0.02 0.02 -0.01 -0.03 -0.06 0.04 0.12 20 1 -0.02 0.02 -0.04 0.00 0.01 0.00 -0.26 0.18 -0.44 21 1 -0.34 0.26 0.55 -0.35 0.26 0.55 0.00 0.00 0.00 22 8 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 0.02 -0.01 -0.03 0.02 -0.01 -0.03 0.12 -0.08 -0.19 25 1 -0.02 0.00 -0.02 -0.01 0.00 -0.02 0.17 -0.09 0.29 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 27 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 28 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 64 65 66 A B A Frequencies -- 3032.4770 3037.6390 3038.0279 Red. masses -- 1.0628 1.0413 1.0400 Frc consts -- 5.7581 5.6611 5.6557 IR Inten -- 5.2402 32.0418 2.4017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 2 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 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 -0.03 0.02 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 5 6 0.03 -0.02 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.01 0.00 -0.02 0.26 0.02 0.02 -0.27 -0.02 10 1 -0.02 0.01 0.04 0.19 -0.08 -0.34 -0.19 0.08 0.35 11 1 -0.02 0.01 -0.03 0.24 -0.16 0.35 -0.25 0.16 -0.36 12 1 0.16 -0.09 -0.28 -0.06 0.03 0.11 0.04 -0.02 -0.06 13 1 0.12 -0.08 0.19 -0.08 0.05 -0.12 0.05 -0.03 0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 -0.02 17 1 -0.25 0.18 0.42 -0.07 0.05 0.11 0.07 -0.05 -0.11 18 1 -0.10 0.08 -0.20 -0.01 0.01 -0.03 0.03 -0.02 0.05 19 1 0.10 -0.08 -0.20 -0.01 0.01 0.03 -0.03 0.02 0.05 20 1 0.25 -0.18 0.42 -0.07 0.05 -0.11 -0.07 0.05 -0.11 21 1 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.02 22 8 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 -0.12 0.08 0.19 -0.08 0.05 0.12 -0.05 0.03 0.08 25 1 -0.16 0.09 -0.28 -0.06 0.03 -0.11 -0.04 0.02 -0.06 26 1 0.00 -0.01 0.00 -0.02 0.26 -0.02 -0.02 0.27 -0.02 27 1 0.02 -0.01 0.04 0.19 -0.08 0.34 0.19 -0.08 0.35 28 1 0.02 -0.01 -0.03 0.24 -0.16 -0.35 0.25 -0.16 -0.36 67 68 69 A B B Frequencies -- 3040.5534 3041.1503 3073.2469 Red. masses -- 1.0594 1.0600 1.1016 Frc consts -- 5.7707 5.7763 6.1304 IR Inten -- 9.5080 110.2360 0.2127 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 2 6 0.03 -0.02 0.01 0.03 -0.02 0.00 0.00 0.01 0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.02 -0.01 0.02 0.01 0.00 -0.01 5 6 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 0.01 0.03 -0.02 0.00 0.00 0.01 -0.06 8 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.03 9 1 -0.01 0.13 0.01 0.01 -0.15 -0.01 0.00 0.02 0.01 10 1 0.04 -0.02 -0.08 -0.06 0.03 0.11 0.12 -0.05 -0.20 11 1 0.06 -0.04 0.09 -0.08 0.06 -0.12 -0.10 0.07 -0.14 12 1 0.20 -0.11 -0.35 -0.19 0.11 0.33 -0.19 0.11 0.32 13 1 0.18 -0.13 0.29 -0.17 0.12 -0.27 0.25 -0.17 0.37 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.03 17 1 0.17 -0.12 -0.28 -0.19 0.13 0.31 -0.01 0.00 0.01 18 1 0.07 -0.05 0.14 -0.04 0.03 -0.07 -0.06 0.04 -0.10 19 1 -0.07 0.05 0.14 -0.04 0.03 0.07 -0.06 0.04 0.10 20 1 -0.17 0.12 -0.28 -0.19 0.13 -0.31 -0.01 0.00 -0.01 21 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.03 22 8 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 -0.18 0.13 0.29 -0.17 0.12 0.27 0.25 -0.17 -0.37 25 1 -0.20 0.11 -0.35 -0.19 0.11 -0.33 -0.19 0.11 -0.32 26 1 0.01 -0.13 0.01 0.01 -0.15 0.01 0.00 0.02 -0.01 27 1 -0.04 0.02 -0.08 -0.06 0.03 -0.11 0.12 -0.05 0.20 28 1 -0.06 0.04 0.09 -0.08 0.06 0.12 -0.10 0.07 0.14 70 71 72 A B A Frequencies -- 3073.3229 3095.3428 3101.8505 Red. masses -- 1.1021 1.0913 1.1029 Frc consts -- 6.1334 6.1603 6.2519 IR Inten -- 10.3635 4.9310 83.9208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.06 2 6 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.03 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 -0.02 0.01 0.05 0.00 0.00 -0.02 5 6 0.00 0.00 0.01 -0.02 0.01 -0.05 0.00 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.03 8 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.06 9 1 0.00 0.03 0.01 0.00 0.02 0.01 0.00 0.02 0.02 10 1 0.12 -0.05 -0.20 0.07 -0.03 -0.11 0.23 -0.10 -0.38 11 1 -0.10 0.07 -0.14 -0.07 0.04 -0.09 -0.23 0.15 -0.32 12 1 -0.19 0.11 0.32 0.00 0.00 0.00 0.09 -0.05 -0.15 13 1 0.25 -0.18 0.38 0.02 -0.01 0.02 -0.11 0.07 -0.16 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.02 0.03 0.02 -0.01 0.03 -0.01 0.01 -0.01 17 1 0.00 0.00 0.00 -0.08 0.05 0.12 -0.03 0.02 0.05 18 1 -0.04 0.03 -0.07 0.32 -0.22 0.54 0.08 -0.06 0.14 19 1 0.04 -0.03 -0.07 0.32 -0.22 -0.54 -0.08 0.06 0.14 20 1 0.00 0.00 0.00 -0.08 0.05 -0.12 0.03 -0.02 0.05 21 1 -0.02 0.02 0.03 0.02 -0.01 -0.03 0.01 -0.01 -0.01 22 8 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 -0.25 0.18 0.38 0.02 -0.01 -0.02 0.11 -0.07 -0.16 25 1 0.19 -0.11 0.32 0.00 0.00 0.00 -0.09 0.05 -0.15 26 1 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 27 1 -0.12 0.05 -0.20 0.07 -0.03 0.11 -0.23 0.10 -0.38 28 1 0.10 -0.07 -0.14 -0.07 0.04 0.09 0.23 -0.15 -0.32 73 74 75 B A B Frequencies -- 3102.7828 3111.7140 3115.1864 Red. masses -- 1.1026 1.0995 1.0997 Frc consts -- 6.2544 6.2724 6.2877 IR Inten -- 2.1020 78.8710 68.2759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.02 -0.06 0.01 2 6 0.00 0.00 -0.03 0.00 0.00 -0.01 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 -0.01 0.01 -0.01 -0.06 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.01 0.01 -0.06 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 6 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 -0.01 0.06 0.00 0.00 -0.01 0.02 -0.06 -0.01 9 1 0.00 0.02 0.02 0.00 -0.02 0.00 -0.03 0.63 0.06 10 1 0.22 -0.09 -0.38 -0.05 0.02 0.08 -0.10 0.03 0.19 11 1 -0.22 0.15 -0.31 0.05 -0.03 0.07 -0.10 0.06 -0.16 12 1 0.10 -0.06 -0.17 -0.05 0.03 0.08 -0.02 0.01 0.04 13 1 -0.13 0.09 -0.19 0.06 -0.04 0.09 -0.02 0.02 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 -0.03 0.03 -0.02 0.04 0.00 0.00 0.00 17 1 0.03 -0.02 -0.04 -0.14 0.10 0.22 0.00 0.00 0.00 18 1 -0.07 0.05 -0.12 0.29 -0.21 0.50 0.00 0.00 -0.01 19 1 -0.07 0.05 0.12 -0.29 0.21 0.50 0.00 0.00 0.01 20 1 0.03 -0.02 0.04 0.14 -0.10 0.22 0.00 0.00 0.00 21 1 -0.02 0.01 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 22 8 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 -0.13 0.09 0.19 -0.06 0.04 0.09 -0.02 0.02 0.03 25 1 0.10 -0.06 0.17 0.05 -0.03 0.08 -0.02 0.01 -0.04 26 1 0.00 0.02 -0.02 0.00 0.02 0.00 -0.03 0.63 -0.06 27 1 0.22 -0.09 0.38 0.05 -0.02 0.08 -0.10 0.03 -0.19 28 1 -0.22 0.15 0.31 -0.05 0.03 0.07 -0.10 0.06 0.16 76 77 78 A A B Frequencies -- 3115.2096 3757.6471 3757.6489 Red. masses -- 1.0997 1.0662 1.0661 Frc consts -- 6.2876 8.8696 8.8694 IR Inten -- 1.3493 0.4115 17.1301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.63 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 0.03 0.19 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.06 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.04 -0.01 0.00 15 1 0.00 0.00 0.00 0.69 0.16 0.04 0.69 0.16 0.04 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.01 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 8 0.00 0.00 0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 23 1 0.00 0.00 0.00 -0.69 -0.16 0.04 0.69 0.16 -0.04 24 1 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.03 -0.63 0.06 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.10 -0.03 0.19 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.10 -0.06 -0.15 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 146.13068 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 458.508765 4313.048740 4402.115050 X 0.643346 0.765576 0.000000 Y 0.765576 -0.643346 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18890 0.02008 0.01968 Rotational constants (GHZ): 3.93611 0.41844 0.40997 Zero-point vibrational energy 672066.2 (Joules/Mol) 160.62767 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.16 66.72 112.55 144.79 164.55 (Kelvin) 202.01 286.28 332.13 336.03 356.75 405.17 437.01 447.48 488.73 611.38 681.64 693.45 719.29 799.16 1109.95 1125.82 1151.72 1228.20 1295.85 1360.60 1388.42 1461.05 1461.77 1478.67 1510.49 1552.17 1569.34 1604.95 1617.13 1675.46 1687.85 1709.13 1841.28 1842.09 1867.74 1886.92 1915.44 1923.81 1947.61 1969.57 2025.91 2037.67 2039.38 2064.15 2070.34 2091.40 2093.79 2159.48 2166.67 2174.85 2187.67 2201.84 2201.93 2219.28 2219.29 4239.51 4240.53 4362.90 4363.05 4370.48 4371.04 4374.67 4375.53 4421.71 4421.82 4453.50 4462.87 4464.21 4477.06 4482.05 4482.09 5406.41 5406.41 Zero-point correction= 0.255976 (Hartree/Particle) Thermal correction to Energy= 0.269175 Thermal correction to Enthalpy= 0.270119 Thermal correction to Gibbs Free Energy= 0.216759 Sum of electronic and zero-point Energies= -465.874430 Sum of electronic and thermal Energies= -465.861231 Sum of electronic and thermal Enthalpies= -465.860287 Sum of electronic and thermal Free Energies= -465.913647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 168.910 47.349 112.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.849 Rotational 0.889 2.981 29.166 Vibrational 167.133 41.387 42.291 Vibration 1 0.595 1.980 5.044 Vibration 2 0.595 1.979 4.966 Vibration 3 0.600 1.964 3.935 Vibration 4 0.604 1.949 3.442 Vibration 5 0.607 1.938 3.193 Vibration 6 0.615 1.913 2.798 Vibration 7 0.637 1.841 2.143 Vibration 8 0.653 1.794 1.872 Vibration 9 0.654 1.790 1.851 Vibration 10 0.662 1.766 1.745 Vibration 11 0.681 1.708 1.524 Vibration 12 0.695 1.667 1.396 Vibration 13 0.700 1.653 1.357 Vibration 14 0.720 1.596 1.214 Vibration 15 0.787 1.416 0.875 Vibration 16 0.831 1.308 0.727 Vibration 17 0.838 1.290 0.705 Vibration 18 0.855 1.250 0.658 Vibration 19 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.198558D-99 -99.702113 -229.572599 Total V=0 0.109306D+19 18.038643 41.535511 Vib (Bot) 0.541510-113 -113.266393 -260.805509 Vib (Bot) 1 0.463826D+01 0.666355 1.534339 Vib (Bot) 2 0.445914D+01 0.649251 1.494956 Vib (Bot) 3 0.263344D+01 0.420524 0.968293 Vib (Bot) 4 0.203914D+01 0.309448 0.712530 Vib (Bot) 5 0.178910D+01 0.252635 0.581714 Vib (Bot) 6 0.144804D+01 0.160782 0.370213 Vib (Bot) 7 0.100251D+01 0.001089 0.002507 Vib (Bot) 8 0.852897D+00 -0.069103 -0.159117 Vib (Bot) 9 0.842000D+00 -0.074688 -0.171975 Vib (Bot) 10 0.787890D+00 -0.103534 -0.238397 Vib (Bot) 11 0.682154D+00 -0.166117 -0.382499 Vib (Bot) 12 0.624803D+00 -0.204257 -0.470319 Vib (Bot) 13 0.607625D+00 -0.216364 -0.498198 Vib (Bot) 14 0.546751D+00 -0.262210 -0.603762 Vib (Bot) 15 0.411655D+00 -0.385467 -0.887571 Vib (Bot) 16 0.354900D+00 -0.449894 -1.035919 Vib (Bot) 17 0.346414D+00 -0.460405 -1.060122 Vib (Bot) 18 0.328773D+00 -0.483103 -1.112386 Vib (Bot) 19 0.281057D+00 -0.551206 -1.269199 Vib (V=0) 0.298101D+05 4.474363 10.302601 Vib (V=0) 1 0.516513D+01 0.713081 1.641930 Vib (V=0) 2 0.498708D+01 0.697847 1.606851 Vib (V=0) 3 0.318049D+01 0.502494 1.157036 Vib (V=0) 4 0.259955D+01 0.414898 0.955338 Vib (V=0) 5 0.235766D+01 0.372480 0.857668 Vib (V=0) 6 0.203194D+01 0.307910 0.708989 Vib (V=0) 7 0.162028D+01 0.209590 0.482599 Vib (V=0) 8 0.148865D+01 0.172793 0.397871 Vib (V=0) 9 0.147927D+01 0.170047 0.391547 Vib (V=0) 10 0.143315D+01 0.156292 0.359876 Vib (V=0) 11 0.134577D+01 0.128972 0.296970 Vib (V=0) 12 0.130024D+01 0.114022 0.262546 Vib (V=0) 13 0.128690D+01 0.109544 0.252234 Vib (V=0) 14 0.124090D+01 0.093738 0.215839 Vib (V=0) 15 0.114766D+01 0.059812 0.137722 Vib (V=0) 16 0.111315D+01 0.046554 0.107195 Vib (V=0) 17 0.110828D+01 0.044649 0.102808 Vib (V=0) 18 0.109841D+01 0.040764 0.093862 Vib (V=0) 19 0.107358D+01 0.030834 0.070998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.694332D+08 7.841567 18.055876 Rotational 0.528096D+06 5.722713 13.177034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029959 0.000036493 -0.000023525 2 6 0.000009806 0.000090779 0.000025341 3 6 -0.000058865 -0.000091211 0.000045530 4 6 -0.000018040 0.000029771 -0.000024714 5 6 0.000020895 0.000029173 0.000023127 6 6 0.000049660 -0.000098783 -0.000040414 7 6 -0.000001058 0.000089809 -0.000030204 8 6 -0.000026232 0.000040426 0.000021453 9 1 0.000000169 -0.000010345 0.000003372 10 1 -0.000000804 -0.000025507 -0.000007502 11 1 0.000009721 0.000001013 -0.000001258 12 1 0.000001965 -0.000016434 -0.000007131 13 1 -0.000035180 -0.000057142 0.000021875 14 8 -0.000038984 0.000056560 0.000034789 15 1 0.000010611 0.000006365 0.000020477 16 1 -0.000004679 0.000014795 0.000006367 17 1 -0.000000921 -0.000016403 -0.000014491 18 1 -0.000010491 -0.000011906 -0.000015819 19 1 0.000009333 -0.000011997 0.000016463 20 1 -0.000000630 -0.000015613 0.000015353 21 1 0.000006070 0.000013911 -0.000007140 22 8 0.000044175 0.000050580 -0.000037674 23 1 -0.000010000 0.000006251 -0.000020816 24 1 0.000029438 -0.000061365 -0.000018684 25 1 -0.000003525 -0.000015761 0.000007998 26 1 -0.000001177 -0.000010447 -0.000002812 27 1 -0.000001644 -0.000025026 0.000008863 28 1 -0.000009574 0.000002014 0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098783 RMS 0.000031410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080090 RMS 0.000016814 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 --- 0.00188 0.00221 0.00224 0.00234 0.00246 Eigenvalues --- 0.00334 0.00338 0.00351 0.00369 0.03258 Eigenvalues --- 0.03430 0.03442 0.03699 0.03935 0.03995 Eigenvalues --- 0.04019 0.04076 0.04362 0.04452 0.04765 Eigenvalues --- 0.04773 0.04844 0.04845 0.05820 0.05821 Eigenvalues --- 0.06802 0.06904 0.07303 0.07361 0.07413 Eigenvalues --- 0.07674 0.10148 0.10524 0.10977 0.12480 Eigenvalues --- 0.12481 0.12936 0.13825 0.13828 0.15848 Eigenvalues --- 0.15872 0.16169 0.16192 0.17493 0.17968 Eigenvalues --- 0.19062 0.19533 0.19906 0.21091 0.21466 Eigenvalues --- 0.22302 0.27822 0.27850 0.27954 0.29069 Eigenvalues --- 0.30020 0.30285 0.30379 0.30598 0.32271 Eigenvalues --- 0.32745 0.32922 0.32956 0.33114 0.33360 Eigenvalues --- 0.33367 0.33628 0.33656 0.33697 0.33708 Eigenvalues --- 0.34171 0.34280 0.34595 0.34608 0.36789 Eigenvalues --- 0.36797 0.50862 0.50864 Angle between quadratic step and forces= 76.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052052 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.18D-11 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89585 0.00001 0.00000 0.00007 0.00007 2.89592 R2 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 R3 2.07319 -0.00003 0.00000 -0.00007 -0.00007 2.07312 R4 2.07485 -0.00001 0.00000 -0.00003 -0.00003 2.07482 R5 2.90359 -0.00004 0.00000 -0.00015 -0.00015 2.90343 R6 2.07491 -0.00007 0.00000 -0.00021 -0.00021 2.07470 R7 2.07605 0.00002 0.00000 0.00006 0.00006 2.07611 R8 2.88906 0.00001 0.00000 -0.00003 -0.00003 2.88902 R9 2.09021 -0.00001 0.00000 -0.00002 -0.00002 2.09019 R10 2.70649 0.00008 0.00000 0.00028 0.00028 2.70677 R11 2.89671 -0.00001 0.00000 0.00004 0.00004 2.89675 R12 2.07047 -0.00001 0.00000 -0.00004 -0.00004 2.07044 R13 2.07773 0.00002 0.00000 0.00006 0.00006 2.07779 R14 2.88906 0.00001 0.00000 -0.00003 -0.00003 2.88902 R15 2.07773 0.00002 0.00000 0.00006 0.00006 2.07779 R16 2.07047 -0.00001 0.00000 -0.00004 -0.00004 2.07044 R17 2.90359 -0.00004 0.00000 -0.00015 -0.00015 2.90343 R18 2.70649 0.00008 0.00000 0.00028 0.00028 2.70677 R19 2.09021 -0.00001 0.00000 -0.00002 -0.00002 2.09019 R20 2.89585 0.00001 0.00000 0.00007 0.00007 2.89592 R21 2.07605 0.00002 0.00000 0.00006 0.00006 2.07611 R22 2.07491 -0.00007 0.00000 -0.00021 -0.00021 2.07470 R23 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 R24 2.07319 -0.00003 0.00000 -0.00007 -0.00007 2.07312 R25 2.07485 -0.00001 0.00000 -0.00003 -0.00003 2.07482 R26 1.83071 0.00002 0.00000 0.00004 0.00004 1.83075 R27 1.83071 0.00002 0.00000 0.00004 0.00004 1.83075 A1 1.94047 0.00000 0.00000 -0.00004 -0.00004 1.94043 A2 1.94508 0.00000 0.00000 0.00015 0.00015 1.94523 A3 1.94543 0.00000 0.00000 -0.00004 -0.00004 1.94539 A4 1.86665 0.00000 0.00000 0.00002 0.00002 1.86667 A5 1.87657 -0.00001 0.00000 -0.00010 -0.00010 1.87647 A6 1.88613 0.00000 0.00000 0.00001 0.00001 1.88614 A7 1.98626 -0.00002 0.00000 0.00002 0.00002 1.98628 A8 1.91476 0.00001 0.00000 0.00008 0.00008 1.91484 A9 1.90897 0.00001 0.00000 -0.00010 -0.00010 1.90887 A10 1.89064 0.00001 0.00000 0.00011 0.00011 1.89074 A11 1.89302 0.00000 0.00000 -0.00007 -0.00007 1.89295 A12 1.86630 0.00000 0.00000 -0.00004 -0.00004 1.86626 A13 1.95741 0.00000 0.00000 0.00007 0.00007 1.95748 A14 1.89095 0.00001 0.00000 0.00006 0.00006 1.89101 A15 1.94489 -0.00003 0.00000 -0.00011 -0.00011 1.94478 A16 1.89714 0.00000 0.00000 0.00006 0.00006 1.89721 A17 1.86442 0.00003 0.00000 0.00009 0.00009 1.86451 A18 1.90818 -0.00001 0.00000 -0.00018 -0.00018 1.90800 A19 1.98135 -0.00001 0.00000 -0.00004 -0.00004 1.98130 A20 1.90007 0.00002 0.00000 0.00026 0.00026 1.90033 A21 1.88951 0.00001 0.00000 0.00001 0.00001 1.88951 A22 1.90626 -0.00001 0.00000 -0.00004 -0.00004 1.90622 A23 1.91608 -0.00001 0.00000 -0.00016 -0.00016 1.91592 A24 1.86708 0.00000 0.00000 -0.00001 -0.00001 1.86707 A25 1.98135 -0.00001 0.00000 -0.00004 -0.00004 1.98130 A26 1.91608 -0.00001 0.00000 -0.00016 -0.00016 1.91592 A27 1.90626 -0.00001 0.00000 -0.00004 -0.00004 1.90622 A28 1.88951 0.00001 0.00000 0.00001 0.00001 1.88951 A29 1.90007 0.00002 0.00000 0.00026 0.00026 1.90033 A30 1.86708 0.00000 0.00000 -0.00001 -0.00001 1.86707 A31 1.95741 0.00000 0.00000 0.00007 0.00007 1.95748 A32 1.86442 0.00003 0.00000 0.00009 0.00009 1.86451 A33 1.89714 0.00000 0.00000 0.00006 0.00006 1.89721 A34 1.94489 -0.00003 0.00000 -0.00011 -0.00011 1.94478 A35 1.89095 0.00001 0.00000 0.00006 0.00006 1.89101 A36 1.90818 -0.00001 0.00000 -0.00018 -0.00018 1.90800 A37 1.98626 -0.00002 0.00000 0.00002 0.00002 1.98628 A38 1.89302 0.00000 0.00000 -0.00007 -0.00007 1.89295 A39 1.89064 0.00001 0.00000 0.00011 0.00011 1.89074 A40 1.90897 0.00001 0.00000 -0.00010 -0.00010 1.90887 A41 1.91476 0.00001 0.00000 0.00008 0.00008 1.91484 A42 1.86630 0.00000 0.00000 -0.00004 -0.00004 1.86626 A43 1.94047 0.00000 0.00000 -0.00004 -0.00004 1.94043 A44 1.94508 0.00000 0.00000 0.00015 0.00015 1.94523 A45 1.94543 0.00000 0.00000 -0.00004 -0.00004 1.94539 A46 1.86665 0.00000 0.00000 0.00002 0.00002 1.86667 A47 1.87657 -0.00001 0.00000 -0.00010 -0.00010 1.87647 A48 1.88613 0.00000 0.00000 0.00001 0.00001 1.88614 A49 1.88167 0.00000 0.00000 -0.00011 -0.00011 1.88156 A50 1.88167 0.00000 0.00000 -0.00011 -0.00011 1.88156 D1 3.10509 -0.00001 0.00000 -0.00009 -0.00009 3.10501 D2 -1.05687 0.00000 0.00000 0.00012 0.00012 -1.05675 D3 0.98505 0.00000 0.00000 0.00007 0.00007 0.98511 D4 -1.09733 0.00000 0.00000 0.00000 0.00000 -1.09733 D5 1.02389 0.00000 0.00000 0.00021 0.00021 1.02411 D6 3.06581 0.00001 0.00000 0.00016 0.00016 3.06597 D7 1.01154 0.00000 0.00000 0.00009 0.00009 1.01164 D8 3.13276 0.00000 0.00000 0.00030 0.00030 3.13307 D9 -1.10850 0.00001 0.00000 0.00025 0.00025 -1.10826 D10 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D11 -1.05125 0.00001 0.00000 0.00017 0.00017 -1.05109 D12 1.04871 -0.00001 0.00000 -0.00008 -0.00008 1.04863 D13 1.00338 0.00000 0.00000 -0.00019 -0.00019 1.00319 D14 3.09736 0.00001 0.00000 -0.00003 -0.00003 3.09733 D15 -1.08586 -0.00002 0.00000 -0.00027 -0.00027 -1.08613 D16 -1.01635 0.00000 0.00000 -0.00016 -0.00016 -1.01651 D17 1.07763 0.00001 0.00000 0.00000 0.00000 1.07763 D18 -3.10559 -0.00002 0.00000 -0.00025 -0.00025 -3.10583 D19 3.08260 0.00001 0.00000 0.00029 0.00029 3.08290 D20 -1.07335 0.00000 0.00000 0.00040 0.00040 -1.07295 D21 0.95044 0.00001 0.00000 0.00053 0.00053 0.95096 D22 0.99223 0.00000 0.00000 0.00013 0.00013 0.99236 D23 3.11947 0.00000 0.00000 0.00024 0.00024 3.11970 D24 -1.13993 0.00001 0.00000 0.00036 0.00036 -1.13957 D25 -1.06494 -0.00001 0.00000 0.00026 0.00026 -1.06468 D26 1.06229 -0.00001 0.00000 0.00037 0.00037 1.06266 D27 3.08608 0.00000 0.00000 0.00049 0.00049 3.08657 D28 -1.16350 0.00002 0.00000 0.00272 0.00272 -1.16078 D29 2.97621 0.00001 0.00000 0.00264 0.00264 2.97886 D30 0.92630 0.00000 0.00000 0.00261 0.00261 0.92891 D31 -3.11791 0.00001 0.00000 0.00029 0.00029 -3.11762 D32 -1.00056 0.00001 0.00000 0.00015 0.00015 -1.00041 D33 1.04149 0.00000 0.00000 0.00002 0.00002 1.04151 D34 1.04149 0.00000 0.00000 0.00002 0.00002 1.04151 D35 -3.12434 0.00000 0.00000 -0.00012 -0.00012 -3.12447 D36 -1.08230 -0.00002 0.00000 -0.00026 -0.00026 -1.08255 D37 -1.00056 0.00001 0.00000 0.00015 0.00015 -1.00041 D38 1.11679 0.00001 0.00000 0.00001 0.00001 1.11681 D39 -3.12434 0.00000 0.00000 -0.00012 -0.00012 -3.12447 D40 3.08260 0.00001 0.00000 0.00029 0.00029 3.08290 D41 -1.06494 -0.00001 0.00000 0.00026 0.00026 -1.06468 D42 0.99223 0.00000 0.00000 0.00013 0.00013 0.99236 D43 0.95044 0.00001 0.00000 0.00053 0.00053 0.95096 D44 3.08608 0.00000 0.00000 0.00049 0.00049 3.08657 D45 -1.13993 0.00001 0.00000 0.00036 0.00036 -1.13957 D46 -1.07335 0.00000 0.00000 0.00040 0.00040 -1.07295 D47 1.06229 -0.00001 0.00000 0.00037 0.00037 1.06266 D48 3.11947 0.00000 0.00000 0.00024 0.00024 3.11970 D49 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D50 -1.01635 0.00000 0.00000 -0.00016 -0.00016 -1.01651 D51 1.00338 0.00000 0.00000 -0.00019 -0.00019 1.00319 D52 1.04871 -0.00001 0.00000 -0.00008 -0.00008 1.04863 D53 -3.10559 -0.00002 0.00000 -0.00025 -0.00025 -3.10583 D54 -1.08586 -0.00002 0.00000 -0.00027 -0.00027 -1.08613 D55 -1.05125 0.00001 0.00000 0.00017 0.00017 -1.05109 D56 1.07763 0.00001 0.00000 0.00000 0.00000 1.07763 D57 3.09736 0.00001 0.00000 -0.00003 -0.00003 3.09733 D58 2.97621 0.00001 0.00000 0.00264 0.00264 2.97886 D59 -1.16350 0.00002 0.00000 0.00272 0.00272 -1.16078 D60 0.92630 0.00000 0.00000 0.00261 0.00261 0.92891 D61 3.10509 -0.00001 0.00000 -0.00009 -0.00009 3.10501 D62 -1.09733 0.00000 0.00000 0.00000 0.00000 -1.09733 D63 1.01154 0.00000 0.00000 0.00009 0.00009 1.01164 D64 0.98505 0.00000 0.00000 0.00007 0.00007 0.98511 D65 3.06581 0.00001 0.00000 0.00016 0.00016 3.06597 D66 -1.10850 0.00001 0.00000 0.00025 0.00025 -1.10826 D67 -1.05687 0.00000 0.00000 0.00012 0.00012 -1.05675 D68 1.02389 0.00000 0.00000 0.00021 0.00021 1.02411 D69 3.13276 0.00000 0.00000 0.00030 0.00030 3.13307 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003392 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-1.654668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C8H18O2\BESSELMAN\24-Jun-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C8H18O2 (R,R)-3,6-octanediol C2\\0,1\C,-0.0098760463,-0.112114306 7,-0.0010960061\C,0.0104524663,-0.0579177676,1.5302281156\C,1.42431722 4,-0.0266378245,2.1309594256\C,1.4004572771,0.0322729486,3.6584606699\ C,2.7942373221,-0.0181252618,4.2944946913\C,2.7687714497,0.0076372877, 5.8228884914\C,4.1745605403,-0.1277741974,6.4281081682\C,4.1935416572, -0.101389516,7.9601811576\H,5.2096116749,-0.2376980834,8.3457751172\H, 3.8297009151,0.8576483561,8.3493664351\H,3.5695295708,-0.8994524205,8. 3835279799\H,4.6164462724,-1.0692977552,6.0742908296\H,4.7990570556,0. 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Job cpu time: 0 days 0 hours 9 minutes 11.3 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 06:44:11 2019.