Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cl8614\Computational Lab Y3\Exercise 2\TS_IRC_JMOL_Cp_ benzoquinone_TS_PM6_cl8614_ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.96072 -0.66593 0.56407 C -1.96011 0.66769 0.56404 C -0.01152 0.69808 -1.0715 C -0.01203 -0.69818 -1.07138 H -2.64856 -1.26275 1.16794 H -2.64741 1.26517 1.16788 H 0.42247 1.24695 -1.9121 H 0.42145 -1.24753 -1.91195 C -1.0142 -1.46449 -0.2825 C -1.01285 1.46534 -0.28257 O -1.08144 2.67729 -0.31937 O -1.08395 -2.67636 -0.31935 C 2.46287 -0.00081 -0.52343 H 2.5061 -0.0006 -1.62129 H 3.5195 -0.00129 -0.17875 C 1.70265 1.1571 0.10685 H 1.86559 2.18323 -0.17758 C 1.20518 0.70485 1.34528 H 0.80541 1.32973 2.12629 C 1.70175 -1.15841 0.10639 H 1.86424 -2.18457 -0.17824 C 1.20466 -0.70625 1.34502 H 0.80445 -1.33112 2.12581 Add virtual bond connecting atoms C16 and C3 Dist= 4.03D+00. Add virtual bond connecting atoms C20 and C4 Dist= 4.02D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 estimate D2E/DX2 ! ! R2 R(1,5) 1.0927 estimate D2E/DX2 ! ! R3 R(1,9) 1.5001 estimate D2E/DX2 ! ! R4 R(2,6) 1.0927 estimate D2E/DX2 ! ! R5 R(2,10) 1.5001 estimate D2E/DX2 ! ! R6 R(3,4) 1.3963 estimate D2E/DX2 ! ! R7 R(3,7) 1.0937 estimate D2E/DX2 ! ! R8 R(3,10) 1.4879 estimate D2E/DX2 ! ! R9 R(3,16) 2.1302 estimate D2E/DX2 ! ! R10 R(4,8) 1.0937 estimate D2E/DX2 ! ! R11 R(4,9) 1.4879 estimate D2E/DX2 ! ! R12 R(4,20) 2.1298 estimate D2E/DX2 ! ! R13 R(9,12) 1.2144 estimate D2E/DX2 ! ! R14 R(10,11) 1.2144 estimate D2E/DX2 ! ! R15 R(13,14) 1.0987 estimate D2E/DX2 ! ! R16 R(13,15) 1.1114 estimate D2E/DX2 ! ! R17 R(13,16) 1.5218 estimate D2E/DX2 ! ! R18 R(13,20) 1.5218 estimate D2E/DX2 ! ! R19 R(16,17) 1.0772 estimate D2E/DX2 ! ! R20 R(16,18) 1.4092 estimate D2E/DX2 ! ! R21 R(18,19) 1.0772 estimate D2E/DX2 ! ! R22 R(18,22) 1.4111 estimate D2E/DX2 ! ! R23 R(20,21) 1.0772 estimate D2E/DX2 ! ! R24 R(20,22) 1.4092 estimate D2E/DX2 ! ! R25 R(22,23) 1.0772 estimate D2E/DX2 ! ! A1 A(2,1,5) 123.1267 estimate D2E/DX2 ! ! A2 A(2,1,9) 122.1432 estimate D2E/DX2 ! ! A3 A(5,1,9) 114.7283 estimate D2E/DX2 ! ! A4 A(1,2,6) 123.1268 estimate D2E/DX2 ! ! A5 A(1,2,10) 122.1432 estimate D2E/DX2 ! ! A6 A(6,2,10) 114.7283 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.1361 estimate D2E/DX2 ! ! A8 A(4,3,10) 121.0234 estimate D2E/DX2 ! ! A9 A(4,3,16) 102.4583 estimate D2E/DX2 ! ! A10 A(7,3,10) 114.5688 estimate D2E/DX2 ! ! A11 A(7,3,16) 89.8679 estimate D2E/DX2 ! ! A12 A(10,3,16) 97.8817 estimate D2E/DX2 ! ! A13 A(3,4,8) 120.1364 estimate D2E/DX2 ! ! A14 A(3,4,9) 121.0182 estimate D2E/DX2 ! ! A15 A(3,4,20) 102.4654 estimate D2E/DX2 ! ! A16 A(8,4,9) 114.5657 estimate D2E/DX2 ! ! A17 A(8,4,20) 89.8591 estimate D2E/DX2 ! ! A18 A(9,4,20) 97.9026 estimate D2E/DX2 ! ! A19 A(1,9,4) 116.7457 estimate D2E/DX2 ! ! A20 A(1,9,12) 120.8038 estimate D2E/DX2 ! ! A21 A(4,9,12) 122.4476 estimate D2E/DX2 ! ! A22 A(2,10,3) 116.7449 estimate D2E/DX2 ! ! A23 A(2,10,11) 120.8024 estimate D2E/DX2 ! ! A24 A(3,10,11) 122.4497 estimate D2E/DX2 ! ! A25 A(14,13,15) 105.8113 estimate D2E/DX2 ! ! A26 A(14,13,16) 115.6804 estimate D2E/DX2 ! ! A27 A(14,13,20) 115.6804 estimate D2E/DX2 ! ! A28 A(15,13,16) 110.2924 estimate D2E/DX2 ! ! A29 A(15,13,20) 110.2916 estimate D2E/DX2 ! ! A30 A(16,13,20) 99.0633 estimate D2E/DX2 ! ! A31 A(3,16,13) 90.5119 estimate D2E/DX2 ! ! A32 A(3,16,17) 100.424 estimate D2E/DX2 ! ! A33 A(3,16,18) 97.6382 estimate D2E/DX2 ! ! A34 A(13,16,17) 122.6747 estimate D2E/DX2 ! ! A35 A(13,16,18) 107.226 estimate D2E/DX2 ! ! A36 A(17,16,18) 126.24 estimate D2E/DX2 ! ! A37 A(16,18,19) 125.5955 estimate D2E/DX2 ! ! A38 A(16,18,22) 108.7179 estimate D2E/DX2 ! ! A39 A(19,18,22) 125.4585 estimate D2E/DX2 ! ! A40 A(4,20,13) 90.5273 estimate D2E/DX2 ! ! A41 A(4,20,21) 100.4342 estimate D2E/DX2 ! ! A42 A(4,20,22) 97.6361 estimate D2E/DX2 ! ! A43 A(13,20,21) 122.6703 estimate D2E/DX2 ! ! A44 A(13,20,22) 107.2244 estimate D2E/DX2 ! ! A45 A(21,20,22) 126.2369 estimate D2E/DX2 ! ! A46 A(18,22,20) 108.7175 estimate D2E/DX2 ! ! A47 A(18,22,23) 125.4593 estimate D2E/DX2 ! ! A48 A(20,22,23) 125.5951 estimate D2E/DX2 ! ! D1 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,10) -179.4924 estimate D2E/DX2 ! ! D3 D(9,1,2,6) 179.4919 estimate D2E/DX2 ! ! D4 D(9,1,2,10) -0.0004 estimate D2E/DX2 ! ! D5 D(2,1,9,4) 3.4367 estimate D2E/DX2 ! ! D6 D(2,1,9,12) -175.9532 estimate D2E/DX2 ! ! D7 D(5,1,9,4) -177.0317 estimate D2E/DX2 ! ! D8 D(5,1,9,12) 3.5784 estimate D2E/DX2 ! ! D9 D(1,2,10,3) -3.4294 estimate D2E/DX2 ! ! D10 D(1,2,10,11) 175.96 estimate D2E/DX2 ! ! D11 D(6,2,10,3) 177.0387 estimate D2E/DX2 ! ! D12 D(6,2,10,11) -3.572 estimate D2E/DX2 ! ! D13 D(7,3,4,8) -0.008 estimate D2E/DX2 ! ! D14 D(7,3,4,9) -155.512 estimate D2E/DX2 ! ! D15 D(7,3,4,20) 97.197 estimate D2E/DX2 ! ! D16 D(10,3,4,8) 155.5186 estimate D2E/DX2 ! ! D17 D(10,3,4,9) 0.0146 estimate D2E/DX2 ! ! D18 D(10,3,4,20) -107.2765 estimate D2E/DX2 ! ! D19 D(16,3,4,8) -97.219 estimate D2E/DX2 ! ! D20 D(16,3,4,9) 107.277 estimate D2E/DX2 ! ! D21 D(16,3,4,20) -0.0141 estimate D2E/DX2 ! ! D22 D(4,3,10,2) 3.3811 estimate D2E/DX2 ! ! D23 D(4,3,10,11) -175.9973 estimate D2E/DX2 ! ! D24 D(7,3,10,2) 160.181 estimate D2E/DX2 ! ! D25 D(7,3,10,11) -19.1974 estimate D2E/DX2 ! ! D26 D(16,3,10,2) -106.3373 estimate D2E/DX2 ! ! D27 D(16,3,10,11) 74.2843 estimate D2E/DX2 ! ! D28 D(4,3,16,13) 38.6476 estimate D2E/DX2 ! ! D29 D(4,3,16,17) 162.0554 estimate D2E/DX2 ! ! D30 D(4,3,16,18) -68.8102 estimate D2E/DX2 ! ! D31 D(7,3,16,13) -82.2599 estimate D2E/DX2 ! ! D32 D(7,3,16,17) 41.1479 estimate D2E/DX2 ! ! D33 D(7,3,16,18) 170.2823 estimate D2E/DX2 ! ! D34 D(10,3,16,13) 162.9413 estimate D2E/DX2 ! ! D35 D(10,3,16,17) -73.6509 estimate D2E/DX2 ! ! D36 D(10,3,16,18) 55.4835 estimate D2E/DX2 ! ! D37 D(3,4,9,1) -3.4027 estimate D2E/DX2 ! ! D38 D(3,4,9,12) 175.9763 estimate D2E/DX2 ! ! D39 D(8,4,9,1) -160.1821 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 19.197 estimate D2E/DX2 ! ! D41 D(20,4,9,1) 106.3368 estimate D2E/DX2 ! ! D42 D(20,4,9,12) -74.2842 estimate D2E/DX2 ! ! D43 D(3,4,20,13) -38.6191 estimate D2E/DX2 ! ! D44 D(3,4,20,21) -162.0272 estimate D2E/DX2 ! ! D45 D(3,4,20,22) 68.8392 estimate D2E/DX2 ! ! D46 D(8,4,20,13) 82.2875 estimate D2E/DX2 ! ! D47 D(8,4,20,21) -41.1207 estimate D2E/DX2 ! ! D48 D(8,4,20,22) -170.2543 estimate D2E/DX2 ! ! D49 D(9,4,20,13) -162.9169 estimate D2E/DX2 ! ! D50 D(9,4,20,21) 73.675 estimate D2E/DX2 ! ! D51 D(9,4,20,22) -55.4587 estimate D2E/DX2 ! ! D52 D(14,13,16,3) 54.3755 estimate D2E/DX2 ! ! D53 D(14,13,16,17) -48.3738 estimate D2E/DX2 ! ! D54 D(14,13,16,18) 152.5354 estimate D2E/DX2 ! ! D55 D(15,13,16,3) 174.3846 estimate D2E/DX2 ! ! D56 D(15,13,16,17) 71.6353 estimate D2E/DX2 ! ! D57 D(15,13,16,18) -87.4555 estimate D2E/DX2 ! ! D58 D(20,13,16,3) -69.9316 estimate D2E/DX2 ! ! D59 D(20,13,16,17) -172.6809 estimate D2E/DX2 ! ! D60 D(20,13,16,18) 28.2282 estimate D2E/DX2 ! ! D61 D(14,13,20,4) -54.3736 estimate D2E/DX2 ! ! D62 D(14,13,20,21) 48.3975 estimate D2E/DX2 ! ! D63 D(14,13,20,22) -152.536 estimate D2E/DX2 ! ! D64 D(15,13,20,4) -174.3821 estimate D2E/DX2 ! ! D65 D(15,13,20,21) -71.611 estimate D2E/DX2 ! ! D66 D(15,13,20,22) 87.4555 estimate D2E/DX2 ! ! D67 D(16,13,20,4) 69.9335 estimate D2E/DX2 ! ! D68 D(16,13,20,21) 172.7046 estimate D2E/DX2 ! ! D69 D(16,13,20,22) -28.2288 estimate D2E/DX2 ! ! D70 D(3,16,18,19) -100.7317 estimate D2E/DX2 ! ! D71 D(3,16,18,22) 74.0128 estimate D2E/DX2 ! ! D72 D(13,16,18,19) 166.3439 estimate D2E/DX2 ! ! D73 D(13,16,18,22) -18.9116 estimate D2E/DX2 ! ! D74 D(17,16,18,19) 8.2116 estimate D2E/DX2 ! ! D75 D(17,16,18,22) -177.044 estimate D2E/DX2 ! ! D76 D(16,18,22,20) -0.0016 estimate D2E/DX2 ! ! D77 D(16,18,22,23) -174.7552 estimate D2E/DX2 ! ! D78 D(19,18,22,20) 174.7518 estimate D2E/DX2 ! ! D79 D(19,18,22,23) -0.0018 estimate D2E/DX2 ! ! D80 D(4,20,22,18) -74.0261 estimate D2E/DX2 ! ! D81 D(4,20,22,23) 100.7187 estimate D2E/DX2 ! ! D82 D(13,20,22,18) 18.9137 estimate D2E/DX2 ! ! D83 D(13,20,22,23) -166.3416 estimate D2E/DX2 ! ! D84 D(21,20,22,18) 177.0203 estimate D2E/DX2 ! ! D85 D(21,20,22,23) -8.2349 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960723 -0.665929 0.564073 2 6 0 -1.960113 0.667690 0.564040 3 6 0 -0.011523 0.698078 -1.071503 4 6 0 -0.012030 -0.698179 -1.071381 5 1 0 -2.648564 -1.262749 1.167945 6 1 0 -2.647408 1.265170 1.167882 7 1 0 0.422473 1.246953 -1.912096 8 1 0 0.421454 -1.247527 -1.911946 9 6 0 -1.014204 -1.464488 -0.282498 10 6 0 -1.012852 1.465344 -0.282568 11 8 0 -1.081437 2.677289 -0.319365 12 8 0 -1.083954 -2.676359 -0.319348 13 6 0 2.462866 -0.000809 -0.523425 14 1 0 2.506096 -0.000604 -1.621292 15 1 0 3.519501 -0.001288 -0.178752 16 6 0 1.702645 1.157097 0.106847 17 1 0 1.865591 2.183234 -0.177584 18 6 0 1.205182 0.704847 1.345281 19 1 0 0.805413 1.329726 2.126287 20 6 0 1.701753 -1.158413 0.106394 21 1 0 1.864244 -2.184573 -0.178243 22 6 0 1.204655 -0.706246 1.345025 23 1 0 0.804448 -1.331122 2.125809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333619 0.000000 3 C 2.887041 2.544195 0.000000 4 C 2.544239 2.887079 1.396257 0.000000 5 H 1.092694 2.136647 3.976676 3.504944 0.000000 6 H 2.136648 1.092695 3.504901 3.976714 2.527919 7 H 3.933212 3.484754 1.093715 2.163130 5.021606 8 H 3.484780 3.933246 2.163144 1.093728 4.348675 9 C 1.500092 2.481442 2.510894 1.487924 2.194451 10 C 2.481448 1.500100 1.487876 2.510917 3.496002 11 O 3.568012 2.364522 2.372278 3.619799 4.493537 12 O 2.364526 3.568010 3.619761 2.372292 2.580376 13 C 4.603605 4.603500 2.628961 2.629009 5.529913 14 H 5.017066 5.016903 2.669987 2.670201 5.995279 15 H 5.570134 5.570049 3.708672 3.708659 6.438160 16 C 4.117371 3.723485 2.130159 2.787540 5.090639 17 H 4.827884 4.181255 2.555061 3.553431 5.836338 18 C 3.537268 3.260492 2.705783 3.048006 4.330617 19 H 3.751621 3.244540 3.360391 3.873718 4.423721 20 C 3.723673 4.117445 2.787349 2.129794 4.479178 21 H 4.181828 4.828260 3.553321 2.554891 4.798689 22 C 3.260541 3.537428 3.048085 2.705440 3.897223 23 H 3.244637 3.751955 3.873792 3.359952 3.584058 6 7 8 9 10 6 H 0.000000 7 H 4.348651 0.000000 8 H 5.021643 2.494480 0.000000 9 C 3.495996 3.474413 2.182496 0.000000 10 C 2.194459 2.182479 3.474446 2.929832 0.000000 11 O 2.580358 2.616180 4.494349 4.142487 1.214442 12 O 4.493539 4.494279 2.616139 1.214436 4.142477 13 C 5.529749 2.765596 2.765802 3.780267 3.779978 14 H 5.995021 2.445905 2.446432 4.040772 4.040319 15 H 6.438020 3.762203 3.762309 4.765102 4.764873 16 C 4.478888 2.392289 3.391046 3.795466 2.760541 17 H 4.797945 2.442897 4.106539 4.648667 2.968471 18 C 3.897163 3.393673 3.877566 3.504476 2.854457 19 H 3.583948 4.057343 4.805932 4.113500 3.021103 20 C 5.090748 3.390670 2.391820 2.760678 3.795322 21 H 5.836761 4.106132 2.442422 2.968982 4.648705 22 C 4.330849 3.877581 3.393265 2.854312 3.504597 23 H 4.424214 4.805939 4.056740 3.020799 4.113767 11 12 13 14 15 11 O 0.000000 12 O 5.353649 0.000000 13 C 4.447014 4.447488 0.000000 14 H 4.662244 4.662959 1.098718 0.000000 15 H 5.325709 5.326121 1.111430 1.762927 0.000000 16 C 3.200586 4.758378 1.521816 2.229859 2.173566 17 H 2.991516 5.686436 2.290499 2.695123 2.739992 18 C 3.448217 4.409500 2.360462 3.315206 2.859611 19 H 3.370066 5.059600 3.396829 4.325095 3.801457 20 C 4.758154 3.200872 1.521845 2.229885 2.173581 21 H 5.686357 2.992263 2.290486 2.695197 2.739819 22 C 4.409617 3.448074 2.360475 3.315225 2.859611 23 H 5.059921 3.369646 3.396840 4.325118 3.801443 16 17 18 19 20 16 C 0.000000 17 H 1.077223 0.000000 18 C 1.409155 2.222810 0.000000 19 H 2.216521 2.675869 1.077153 0.000000 20 C 2.315510 3.357691 2.291978 3.327796 0.000000 21 H 3.357700 4.367807 3.332302 4.333853 1.077231 22 C 2.291970 3.332307 1.411093 2.216968 1.409173 23 H 3.327792 4.333860 2.216976 2.660848 2.216534 21 22 23 21 H 0.000000 22 C 2.222803 0.000000 23 H 2.675855 1.077153 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997940 -0.665916 0.560812 2 6 0 -1.997332 0.667703 0.560779 3 6 0 -0.048742 0.698093 -1.074764 4 6 0 -0.049247 -0.698164 -1.074642 5 1 0 -2.685781 -1.262736 1.164684 6 1 0 -2.684627 1.265183 1.164621 7 1 0 0.385254 1.246968 -1.915357 8 1 0 0.384237 -1.247512 -1.915207 9 6 0 -1.051421 -1.464474 -0.285759 10 6 0 -1.050071 1.465358 -0.285829 11 8 0 -1.118657 2.677303 -0.322626 12 8 0 -1.121170 -2.676345 -0.322609 13 6 0 2.425648 -0.000792 -0.526686 14 1 0 2.468878 -0.000587 -1.624553 15 1 0 3.482283 -0.001270 -0.182013 16 6 0 1.665426 1.157114 0.103586 17 1 0 1.828371 2.183251 -0.180845 18 6 0 1.167963 0.704863 1.342020 19 1 0 0.768194 1.329742 2.123026 20 6 0 1.664536 -1.158396 0.103133 21 1 0 1.827028 -2.184556 -0.181504 22 6 0 1.167438 -0.706230 1.341764 23 1 0 0.767231 -1.331106 2.122548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623497 1.0473840 0.6826793 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.775560176970 -1.258398352149 1.059781009874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.774409732487 1.261776324510 1.059718648911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.092108339354 1.319204665970 -2.031009699647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.093064034560 -1.319338676024 -2.030779153058 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -5.075390265811 -2.386225883096 2.200933709192 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -5.073210080249 2.390848715004 2.200814656445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 0.728024301557 2.356428841884 -3.619500258867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.726102951096 -2.357455203824 -3.619216799948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.986897117090 -2.767454538895 -0.540006332169 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.984347234879 2.769125558787 -0.540138612999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -2.113956181372 5.059369579216 -0.609674865510 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -2.118703435317 -5.057558956970 -0.609642740166 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 4.583810416142 -0.001496115872 -0.995292380187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 4.665503276515 -0.001108647833 -3.069960340520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 6.580561189385 -0.002399481529 -0.343954804787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 3.147198938735 2.186627807231 0.195749089039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 3.455120492358 4.125745991663 -0.341747604664 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 48 - 51 2.207130883542 1.331998310000 2.536050182693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 52 - 52 1.451675884848 2.512847800197 4.011937630834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 53 - 56 3.145517276384 -2.189051952255 0.194893043101 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 57 - 57 3.452582526309 -4.128213041946 -0.342992934185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 58 - 61 2.206137419272 -1.334581008936 2.535566412803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 62 - 62 1.449856865081 -2.515426202694 4.011034341742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9102907396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476604381297E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17523 -1.17480 -1.14879 -1.07138 -0.98078 Alpha occ. eigenvalues -- -0.93129 -0.92663 -0.88384 -0.80696 -0.77880 Alpha occ. eigenvalues -- -0.74099 -0.70236 -0.66248 -0.62999 -0.62249 Alpha occ. eigenvalues -- -0.61342 -0.59556 -0.56821 -0.54475 -0.53735 Alpha occ. eigenvalues -- -0.52663 -0.50838 -0.50697 -0.50411 -0.50168 Alpha occ. eigenvalues -- -0.49380 -0.48154 -0.44397 -0.41722 -0.39238 Alpha occ. eigenvalues -- -0.37599 -0.36442 -0.35155 Alpha virt. eigenvalues -- -0.05456 -0.01376 -0.00795 0.02807 0.04412 Alpha virt. eigenvalues -- 0.07514 0.09375 0.11003 0.11275 0.12007 Alpha virt. eigenvalues -- 0.12824 0.13813 0.14278 0.15020 0.16344 Alpha virt. eigenvalues -- 0.16504 0.17222 0.18028 0.18119 0.19352 Alpha virt. eigenvalues -- 0.19499 0.19952 0.20030 0.20277 0.20511 Alpha virt. eigenvalues -- 0.20639 0.20913 0.21211 0.21236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17523 -1.17480 -1.14879 -1.07138 -0.98078 1 1 C 1S 0.07463 0.12791 0.03433 0.42227 -0.34583 2 1PX 0.02937 0.04929 0.01268 0.05744 0.03859 3 1PY -0.07234 -0.01876 0.03801 0.13074 -0.10228 4 1PZ -0.02744 -0.04244 -0.00150 -0.05256 -0.03867 5 2 C 1S -0.06991 0.13058 0.03430 0.42226 -0.34583 6 1PX -0.02762 0.05036 0.01264 0.05732 0.03868 7 1PY -0.07155 0.02136 -0.03804 -0.13080 0.10225 8 1PZ 0.02586 -0.04343 -0.00149 -0.05255 -0.03867 9 3 C 1S -0.07079 0.16774 0.16320 0.24718 0.42379 10 1PX 0.03183 -0.03398 0.04688 -0.09353 0.00414 11 1PY -0.06974 0.01498 -0.06745 -0.07294 -0.10417 12 1PZ -0.02299 0.04846 0.03036 0.04117 -0.04088 13 4 C 1S 0.07685 0.16503 0.16325 0.24718 0.42384 14 1PX -0.03313 -0.03280 0.04694 -0.09349 0.00421 15 1PY -0.07023 -0.01237 0.06738 0.07302 0.10413 16 1PZ 0.02474 0.04757 0.03037 0.04115 -0.04091 17 5 H 1S 0.03691 0.04230 0.00103 0.12591 -0.15014 18 6 H 1S -0.03533 0.04363 0.00102 0.12590 -0.15014 19 7 H 1S -0.03503 0.06289 0.06016 0.06131 0.18511 20 8 H 1S 0.03731 0.06156 0.06018 0.06131 0.18514 21 9 C 1S 0.33896 0.34321 -0.05852 0.20323 0.04115 22 1PX -0.01163 0.00192 0.04266 -0.02386 0.14285 23 1PY -0.23110 -0.15618 0.16016 0.23567 0.02847 24 1PZ -0.00671 -0.00656 -0.00260 0.02395 -0.13179 25 10 C 1S -0.32610 0.35545 -0.05863 0.20321 0.04114 26 1PX 0.01146 0.00165 0.04251 -0.02408 0.14280 27 1PY -0.22515 0.16457 -0.16027 -0.23565 -0.02859 28 1PZ 0.00645 -0.00679 -0.00260 0.02394 -0.13178 29 11 O 1S -0.49159 0.44005 -0.25317 -0.20837 -0.02801 30 1PX -0.01400 0.01618 0.00412 -0.01033 0.04337 31 1PY 0.23974 -0.22954 0.09230 -0.00540 -0.00716 32 1PZ -0.00749 0.00673 -0.00416 0.00427 -0.04160 33 12 O 1S 0.50753 0.42168 -0.25302 -0.20836 -0.02805 34 1PX 0.01482 0.01587 0.00403 -0.01033 0.04338 35 1PY 0.24803 0.22055 -0.09223 0.00542 0.00712 36 1PZ 0.00774 0.00646 -0.00416 0.00427 -0.04160 37 13 C 1S 0.00222 0.12377 0.33784 -0.14835 0.04183 38 1PX -0.00076 -0.04195 -0.09530 0.01593 -0.01942 39 1PY -0.00707 0.00014 0.00001 0.00000 -0.00001 40 1PZ 0.00057 0.03164 0.08809 -0.04865 -0.06626 41 14 H 1S 0.00079 0.04380 0.11467 -0.04092 0.06118 42 15 H 1S 0.00076 0.04234 0.12223 -0.06540 0.00053 43 16 C 1S -0.01920 0.13921 0.33456 -0.12697 -0.02786 44 1PX 0.01206 -0.01899 -0.00618 -0.03155 -0.01313 45 1PY -0.00648 -0.04737 -0.13535 0.04946 0.02016 46 1PZ 0.00224 0.01247 0.04244 -0.03587 -0.10750 47 17 H 1S -0.01355 0.04521 0.09276 -0.03463 0.01194 48 18 C 1S -0.00941 0.13081 0.32492 -0.13437 -0.21051 49 1PX 0.00360 0.00762 0.04356 -0.04083 -0.01331 50 1PY -0.00948 -0.02881 -0.08480 0.03501 0.05891 51 1PZ 0.00565 -0.05196 -0.11775 0.03410 -0.01212 52 19 H 1S -0.00698 0.03769 0.08361 -0.03260 -0.08355 53 20 C 1S 0.02421 0.13841 0.33458 -0.12695 -0.02770 54 1PX -0.01275 -0.01850 -0.00609 -0.03160 -0.01319 55 1PY -0.00476 0.04759 0.13533 -0.04943 -0.02013 56 1PZ -0.00179 0.01256 0.04249 -0.03589 -0.10751 57 21 H 1S 0.01516 0.04468 0.09278 -0.03462 0.01201 58 22 C 1S 0.01413 0.13039 0.32494 -0.13436 -0.21043 59 1PX -0.00334 0.00776 0.04362 -0.04086 -0.01335 60 1PY -0.00843 0.02915 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0.05451 0.09611 51 1PZ -0.10731 0.00691 0.09200 -0.02152 -0.12773 52 19 H 1S 0.16720 0.00026 -0.20120 0.08002 0.23283 53 20 C 1S 0.05743 -0.00176 0.01102 0.04652 0.20299 54 1PX 0.05394 0.00605 -0.01025 0.04026 0.07067 55 1PY -0.12174 -0.01149 0.01953 -0.10827 -0.27720 56 1PZ -0.08653 -0.00612 -0.02634 -0.04468 -0.11066 57 21 H 1S -0.18206 -0.00779 -0.00312 -0.12302 -0.40261 58 22 C 1S -0.05739 0.01172 0.10854 0.11630 0.23980 59 1PX 0.04326 0.00206 -0.03655 -0.02432 -0.07198 60 1PY 0.06194 0.00952 -0.09227 0.05348 0.09634 61 1PZ -0.10736 -0.00706 0.09204 0.02254 0.12763 62 23 H 1S 0.16728 0.00009 -0.20079 -0.08219 -0.23237 61 62 V V Eigenvalues -- 0.21211 0.21236 1 1 C 1S 0.00688 0.02509 2 1PX -0.00368 -0.01083 3 1PY 0.00152 -0.02222 4 1PZ 0.00087 0.00763 5 2 C 1S -0.00635 0.02522 6 1PX 0.00346 -0.01085 7 1PY 0.00198 0.02221 8 1PZ -0.00070 0.00762 9 3 C 1S 0.00255 -0.06200 10 1PX 0.00160 -0.01255 11 1PY 0.00941 -0.05094 12 1PZ -0.01375 0.04007 13 4 C 1S -0.00384 -0.06167 14 1PX -0.00185 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1PY 1.02362 4 1PZ 1.02913 5 2 C 1S 1.14193 6 1PX 1.04043 7 1PY 1.02366 8 1PZ 1.02910 9 3 C 1S 1.13561 10 1PX 1.04170 11 1PY 1.01063 12 1PZ 1.08509 13 4 C 1S 1.13562 14 1PX 1.04151 15 1PY 1.01067 16 1PZ 1.08504 17 5 H 1S 0.81883 18 6 H 1S 0.81884 19 7 H 1S 0.82332 20 8 H 1S 0.82333 21 9 C 1S 1.10327 22 1PX 0.78902 23 1PY 0.83379 24 1PZ 0.74980 25 10 C 1S 1.10325 26 1PX 0.78898 27 1PY 0.83380 28 1PZ 0.74982 29 11 O 1S 1.85468 30 1PX 1.70195 31 1PY 1.29685 32 1PZ 1.62253 33 12 O 1S 1.85468 34 1PX 1.70194 35 1PY 1.29688 36 1PZ 1.62247 37 13 C 1S 1.09750 38 1PX 1.08715 39 1PY 1.00590 40 1PZ 1.12725 41 14 H 1S 0.83697 42 15 H 1S 0.82449 43 16 C 1S 1.13820 44 1PX 0.90589 45 1PY 1.03279 46 1PZ 0.96335 47 17 H 1S 0.84890 48 18 C 1S 1.11804 49 1PX 1.03738 50 1PY 1.01131 51 1PZ 1.01500 52 19 H 1S 0.83741 53 20 C 1S 1.13820 54 1PX 0.90589 55 1PY 1.03282 56 1PZ 0.96340 57 21 H 1S 0.84891 58 22 C 1S 1.11805 59 1PX 1.03732 60 1PY 1.01132 61 1PZ 1.01493 62 23 H 1S 0.83742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.235175 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.235134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.273037 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.272831 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.818833 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818837 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 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0.000000 6.476007 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.475968 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.317801 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836972 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824490 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.040230 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848901 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181719 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.837414 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.040306 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.848914 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.181621 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.837420 Mulliken charges: 1 1 C -0.235175 2 C -0.235134 3 C -0.273037 4 C -0.272831 5 H 0.181167 6 H 0.181163 7 H 0.176681 8 H 0.176673 9 C 0.524115 10 C 0.524143 11 O -0.476007 12 O -0.475968 13 C -0.317801 14 H 0.163028 15 H 0.175510 16 C -0.040230 17 H 0.151099 18 C -0.181719 19 H 0.162586 20 C -0.040306 21 H 0.151086 22 C -0.181621 23 H 0.162580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054009 2 C -0.053970 3 C -0.096356 4 C -0.096158 9 C 0.524115 10 C 0.524143 11 O -0.476007 12 O -0.475968 13 C 0.020737 16 C 0.110868 18 C -0.019133 20 C 0.110780 22 C -0.019042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7240 Y= -0.0018 Z= 0.4025 Tot= 2.7535 N-N= 4.379102907396D+02 E-N=-7.903206421431D+02 KE=-4.147517823473D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175233 -0.973873 2 O -1.174799 -1.023922 3 O -1.148787 -1.112574 4 O -1.071375 -1.041002 5 O -0.980777 -0.995829 6 O -0.931291 -0.927497 7 O -0.926629 -0.949250 8 O -0.883840 -0.849414 9 O -0.806957 -0.796219 10 O -0.778795 -0.734606 11 O -0.740992 -0.757045 12 O -0.702358 -0.721922 13 O -0.662475 -0.663429 14 O -0.629994 -0.554009 15 O -0.622494 -0.553213 16 O -0.613422 -0.581658 17 O -0.595559 -0.555762 18 O -0.568208 -0.551689 19 O -0.544755 -0.418124 20 O -0.537347 -0.493052 21 O -0.526632 -0.452188 22 O -0.508377 -0.485815 23 O -0.506967 -0.435015 24 O -0.504108 -0.486318 25 O -0.501680 -0.469756 26 O -0.493802 -0.481417 27 O -0.481539 -0.469977 28 O -0.443973 -0.448834 29 O -0.417216 -0.400469 30 O -0.392380 -0.265131 31 O -0.375994 -0.306800 32 O -0.364420 -0.396250 33 O -0.351547 -0.385531 34 V -0.054556 -0.289073 35 V -0.013756 -0.307476 36 V -0.007948 -0.302540 37 V 0.028070 -0.228462 38 V 0.044121 -0.264606 39 V 0.075144 -0.240084 40 V 0.093751 -0.247765 41 V 0.110029 -0.239508 42 V 0.112751 -0.226261 43 V 0.120070 -0.207522 44 V 0.128243 -0.225314 45 V 0.138132 -0.180824 46 V 0.142779 -0.131989 47 V 0.150204 -0.193180 48 V 0.163444 -0.070004 49 V 0.165037 -0.242335 50 V 0.172220 -0.196714 51 V 0.180284 -0.262856 52 V 0.181188 -0.270269 53 V 0.193523 -0.268379 54 V 0.194986 -0.131355 55 V 0.199520 -0.261412 56 V 0.200305 -0.270722 57 V 0.202769 -0.264732 58 V 0.205108 -0.262936 59 V 0.206390 -0.271061 60 V 0.209126 -0.259308 61 V 0.212113 -0.228272 62 V 0.212361 -0.260882 Total kinetic energy from orbitals=-4.147517823473D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000288 0.000000621 -0.000000986 2 6 -0.000000372 -0.000001312 0.000001623 3 6 0.000016367 0.000018942 0.000018453 4 6 0.000014479 -0.000023058 0.000007490 5 1 0.000000092 -0.000000009 -0.000000008 6 1 0.000000324 -0.000000265 0.000000102 7 1 0.000001540 0.000002079 0.000001344 8 1 -0.000004394 0.000001379 -0.000004109 9 6 -0.000000414 -0.000001224 -0.000000113 10 6 -0.000010810 0.000001765 -0.000004758 11 8 0.000000223 -0.000001086 0.000000352 12 8 0.000000177 0.000001052 0.000000096 13 6 0.000009546 -0.000003953 -0.000000963 14 1 0.000000593 -0.000000730 0.000000648 15 1 0.000000210 -0.000000377 0.000000634 16 6 -0.000015720 0.000001322 -0.000026867 17 1 0.000006384 0.000001638 0.000002191 18 6 -0.000006926 -0.000015632 0.000012097 19 1 0.000000523 0.000000051 0.000000080 20 6 -0.000010665 -0.000001596 -0.000021757 21 1 -0.000000104 -0.000000200 0.000000181 22 6 -0.000001811 0.000020176 0.000013967 23 1 0.000000469 0.000000416 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026867 RMS 0.000008277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016577 RMS 0.000003163 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00860 0.00861 0.00868 0.00895 0.01532 Eigenvalues --- 0.01689 0.01705 0.01962 0.01974 0.02217 Eigenvalues --- 0.02275 0.02851 0.03181 0.03634 0.03704 Eigenvalues --- 0.03802 0.04543 0.05307 0.06221 0.06282 Eigenvalues --- 0.06848 0.06914 0.07239 0.07246 0.07776 Eigenvalues --- 0.08114 0.08363 0.10536 0.10560 0.13388 Eigenvalues --- 0.13593 0.15830 0.15915 0.15999 0.16000 Eigenvalues --- 0.16548 0.18964 0.22479 0.24998 0.24998 Eigenvalues --- 0.25351 0.26775 0.31219 0.31258 0.32449 Eigenvalues --- 0.33205 0.33237 0.33824 0.34385 0.34387 Eigenvalues --- 0.34503 0.34503 0.36331 0.36332 0.36340 Eigenvalues --- 0.36340 0.37839 0.37953 0.41106 0.44085 Eigenvalues --- 0.56011 0.97889 0.97892 RFO step: Lambda=-1.36961724D-08 EMin= 8.60353692D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52017 0.00000 0.00000 0.00000 0.00000 2.52017 R2 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R3 2.83476 0.00000 0.00000 0.00000 0.00000 2.83476 R4 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R5 2.83478 0.00000 0.00000 0.00000 0.00000 2.83478 R6 2.63854 0.00002 0.00000 0.00004 0.00004 2.63858 R7 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 R8 2.81168 0.00000 0.00000 0.00002 0.00002 2.81170 R9 4.02542 -0.00001 0.00000 -0.00020 -0.00020 4.02521 R10 2.06685 0.00000 0.00000 0.00000 0.00000 2.06685 R11 2.81177 0.00000 0.00000 0.00000 0.00000 2.81177 R12 4.02473 -0.00001 0.00000 -0.00019 -0.00019 4.02454 R13 2.29495 0.00000 0.00000 0.00000 0.00000 2.29495 R14 2.29496 0.00000 0.00000 0.00000 0.00000 2.29496 R15 2.07628 0.00000 0.00000 0.00000 0.00000 2.07627 R16 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 R17 2.87582 0.00001 0.00000 0.00003 0.00003 2.87584 R18 2.87587 0.00000 0.00000 0.00000 0.00000 2.87587 R19 2.03566 0.00000 0.00000 0.00001 0.00001 2.03566 R20 2.66292 0.00001 0.00000 0.00003 0.00003 2.66294 R21 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R22 2.66658 -0.00001 0.00000 -0.00003 -0.00003 2.66655 R23 2.03567 0.00000 0.00000 0.00000 0.00000 2.03567 R24 2.66295 0.00002 0.00000 0.00004 0.00004 2.66299 R25 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 A1 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 A2 2.13180 0.00000 0.00000 0.00000 0.00000 2.13180 A3 2.00239 0.00000 0.00000 0.00000 0.00000 2.00238 A4 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 A5 2.13180 0.00000 0.00000 0.00000 0.00000 2.13180 A6 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 A7 2.09677 0.00000 0.00000 0.00000 0.00000 2.09677 A8 2.11226 0.00000 0.00000 -0.00001 -0.00001 2.11224 A9 1.78824 0.00000 0.00000 0.00001 0.00001 1.78825 A10 1.99960 0.00000 0.00000 -0.00001 -0.00001 1.99959 A11 1.56849 0.00000 0.00000 -0.00004 -0.00004 1.56845 A12 1.70836 0.00001 0.00000 0.00008 0.00008 1.70844 A13 2.09678 0.00000 0.00000 -0.00001 -0.00001 2.09676 A14 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A15 1.78836 0.00000 0.00000 0.00000 0.00000 1.78836 A16 1.99955 0.00000 0.00000 -0.00001 -0.00001 1.99954 A17 1.56834 0.00000 0.00000 0.00006 0.00006 1.56840 A18 1.70872 0.00000 0.00000 -0.00001 -0.00001 1.70871 A19 2.03760 0.00000 0.00000 0.00000 0.00000 2.03760 A20 2.10842 0.00000 0.00000 0.00000 0.00000 2.10842 A21 2.13711 0.00000 0.00000 0.00000 0.00000 2.13711 A22 2.03758 0.00000 0.00000 0.00000 0.00000 2.03758 A23 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A24 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A25 1.84676 0.00000 0.00000 0.00000 0.00000 1.84676 A26 2.01900 0.00000 0.00000 0.00001 0.00001 2.01901 A27 2.01900 0.00000 0.00000 0.00000 0.00000 2.01900 A28 1.92496 0.00000 0.00000 0.00000 0.00000 1.92497 A29 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A30 1.72898 0.00000 0.00000 -0.00001 -0.00001 1.72897 A31 1.57973 0.00000 0.00000 0.00005 0.00005 1.57978 A32 1.75273 0.00000 0.00000 0.00006 0.00006 1.75279 A33 1.70411 0.00000 0.00000 -0.00002 -0.00002 1.70409 A34 2.14108 0.00000 0.00000 -0.00002 -0.00002 2.14106 A35 1.87145 0.00000 0.00000 -0.00001 -0.00001 1.87144 A36 2.20330 0.00000 0.00000 -0.00001 -0.00001 2.20330 A37 2.19205 0.00000 0.00000 0.00000 0.00000 2.19206 A38 1.89749 0.00000 0.00000 -0.00001 -0.00001 1.89748 A39 2.18966 0.00000 0.00000 0.00001 0.00001 2.18967 A40 1.58000 0.00000 0.00000 0.00001 0.00001 1.58001 A41 1.75291 0.00000 0.00000 0.00000 0.00000 1.75291 A42 1.70407 0.00000 0.00000 0.00003 0.00003 1.70410 A43 2.14100 0.00000 0.00000 0.00000 0.00000 2.14100 A44 1.87142 0.00000 0.00000 -0.00002 -0.00002 1.87140 A45 2.20325 0.00000 0.00000 0.00000 0.00000 2.20325 A46 1.89748 0.00000 0.00000 0.00001 0.00001 1.89749 A47 2.18968 0.00000 0.00000 -0.00001 -0.00001 2.18967 A48 2.19205 0.00000 0.00000 0.00000 0.00000 2.19205 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13273 0.00000 0.00000 0.00001 0.00001 -3.13272 D3 3.13273 0.00000 0.00000 0.00001 0.00001 3.13273 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 0.05998 0.00000 0.00000 0.00003 0.00003 0.06001 D6 -3.07096 0.00000 0.00000 0.00001 0.00001 -3.07096 D7 -3.08979 0.00000 0.00000 0.00004 0.00004 -3.08975 D8 0.06246 0.00000 0.00000 0.00001 0.00001 0.06247 D9 -0.05985 0.00000 0.00000 -0.00007 -0.00007 -0.05992 D10 3.07108 0.00000 0.00000 -0.00001 -0.00001 3.07107 D11 3.08991 0.00000 0.00000 -0.00006 -0.00006 3.08985 D12 -0.06234 0.00000 0.00000 0.00000 0.00000 -0.06234 D13 -0.00014 0.00000 0.00000 -0.00002 -0.00002 -0.00016 D14 -2.71420 0.00000 0.00000 0.00003 0.00003 -2.71416 D15 1.69641 0.00000 0.00000 0.00005 0.00005 1.69646 D16 2.71431 0.00000 0.00000 -0.00008 -0.00008 2.71423 D17 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00023 D18 -1.87233 0.00000 0.00000 -0.00001 -0.00001 -1.87234 D19 -1.69679 0.00000 0.00000 0.00003 0.00003 -1.69677 D20 1.87234 0.00000 0.00000 0.00008 0.00008 1.87241 D21 -0.00025 0.00000 0.00000 0.00009 0.00009 -0.00015 D22 0.05901 0.00000 0.00000 0.00007 0.00007 0.05908 D23 -3.07173 0.00000 0.00000 0.00001 0.00001 -3.07172 D24 2.79569 0.00000 0.00000 0.00002 0.00002 2.79570 D25 -0.33506 0.00000 0.00000 -0.00004 -0.00004 -0.33510 D26 -1.85594 0.00000 0.00000 0.00001 0.00001 -1.85593 D27 1.29651 0.00000 0.00000 -0.00005 -0.00005 1.29645 D28 0.67453 0.00000 0.00000 -0.00010 -0.00010 0.67443 D29 2.82840 0.00000 0.00000 -0.00010 -0.00010 2.82830 D30 -1.20096 0.00000 0.00000 -0.00010 -0.00010 -1.20106 D31 -1.43571 0.00000 0.00000 -0.00010 -0.00010 -1.43580 D32 0.71817 0.00000 0.00000 -0.00010 -0.00010 0.71807 D33 2.97199 0.00000 0.00000 -0.00009 -0.00009 2.97189 D34 2.84386 0.00000 0.00000 -0.00008 -0.00008 2.84378 D35 -1.28545 0.00000 0.00000 -0.00009 -0.00009 -1.28554 D36 0.96837 0.00000 0.00000 -0.00008 -0.00008 0.96829 D37 -0.05939 0.00000 0.00000 -0.00002 -0.00002 -0.05941 D38 3.07137 0.00000 0.00000 0.00000 0.00000 3.07137 D39 -2.79570 0.00000 0.00000 0.00003 0.00003 -2.79568 D40 0.33505 0.00000 0.00000 0.00005 0.00005 0.33510 D41 1.85593 0.00000 0.00000 -0.00003 -0.00003 1.85589 D42 -1.29650 0.00000 0.00000 -0.00001 -0.00001 -1.29651 D43 -0.67403 0.00000 0.00000 -0.00009 -0.00009 -0.67412 D44 -2.82791 0.00000 0.00000 -0.00010 -0.00010 -2.82800 D45 1.20147 0.00000 0.00000 -0.00011 -0.00011 1.20137 D46 1.43619 0.00000 0.00000 -0.00009 -0.00009 1.43610 D47 -0.71769 0.00000 0.00000 -0.00009 -0.00009 -0.71778 D48 -2.97150 0.00000 0.00000 -0.00010 -0.00010 -2.97160 D49 -2.84344 0.00000 0.00000 -0.00009 -0.00009 -2.84352 D50 1.28587 0.00000 0.00000 -0.00009 -0.00009 1.28578 D51 -0.96794 0.00000 0.00000 -0.00010 -0.00010 -0.96804 D52 0.94903 0.00000 0.00000 0.00006 0.00006 0.94909 D53 -0.84428 0.00000 0.00000 -0.00004 -0.00004 -0.84432 D54 2.66225 0.00000 0.00000 0.00005 0.00005 2.66230 D55 3.04359 0.00000 0.00000 0.00007 0.00007 3.04366 D56 1.25027 0.00000 0.00000 -0.00002 -0.00002 1.25025 D57 -1.52639 0.00000 0.00000 0.00007 0.00007 -1.52632 D58 -1.22054 0.00000 0.00000 0.00006 0.00006 -1.22047 D59 -3.01385 0.00000 0.00000 -0.00003 -0.00003 -3.01388 D60 0.49268 0.00000 0.00000 0.00006 0.00006 0.49273 D61 -0.94900 0.00000 0.00000 -0.00002 -0.00002 -0.94902 D62 0.84469 0.00000 0.00000 -0.00001 -0.00001 0.84468 D63 -2.66225 0.00000 0.00000 -0.00006 -0.00006 -2.66231 D64 -3.04354 0.00000 0.00000 -0.00002 -0.00002 -3.04357 D65 -1.24985 0.00000 0.00000 -0.00001 -0.00001 -1.24986 D66 1.52639 0.00000 0.00000 -0.00006 -0.00006 1.52633 D67 1.22057 0.00000 0.00000 -0.00002 -0.00002 1.22055 D68 3.01426 0.00000 0.00000 -0.00001 -0.00001 3.01425 D69 -0.49269 0.00000 0.00000 -0.00005 -0.00005 -0.49274 D70 -1.75810 0.00000 0.00000 -0.00001 -0.00001 -1.75811 D71 1.29177 0.00000 0.00000 0.00000 0.00000 1.29177 D72 2.90325 0.00000 0.00000 -0.00005 -0.00005 2.90320 D73 -0.33007 0.00000 0.00000 -0.00004 -0.00004 -0.33011 D74 0.14332 0.00000 0.00000 0.00005 0.00005 0.14337 D75 -3.09000 0.00000 0.00000 0.00006 0.00006 -3.08994 D76 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D77 -3.05005 0.00000 0.00000 0.00000 0.00000 -3.05006 D78 3.04999 0.00000 0.00000 0.00001 0.00001 3.05001 D79 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D80 -1.29200 0.00000 0.00000 0.00002 0.00002 -1.29198 D81 1.75787 0.00000 0.00000 0.00002 0.00002 1.75789 D82 0.33011 0.00000 0.00000 0.00004 0.00004 0.33014 D83 -2.90321 0.00000 0.00000 0.00004 0.00004 -2.90317 D84 3.08959 0.00000 0.00000 -0.00001 -0.00001 3.08958 D85 -0.14373 0.00000 0.00000 0.00000 0.00000 -0.14373 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-6.847940D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5001 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5001 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4879 -DE/DX = 0.0 ! ! R9 R(3,16) 2.1302 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,9) 1.4879 -DE/DX = 0.0 ! ! R12 R(4,20) 2.1298 -DE/DX = 0.0 ! ! R13 R(9,12) 1.2144 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2144 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0987 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1114 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5218 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5218 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0772 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4092 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0772 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4111 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0772 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4092 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.1267 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.1432 -DE/DX = 0.0 ! ! A3 A(5,1,9) 114.7283 -DE/DX = 0.0 ! ! A4 A(1,2,6) 123.1268 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.1432 -DE/DX = 0.0 ! ! A6 A(6,2,10) 114.7283 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.1361 -DE/DX = 0.0 ! ! A8 A(4,3,10) 121.0234 -DE/DX = 0.0 ! ! A9 A(4,3,16) 102.4583 -DE/DX = 0.0 ! ! A10 A(7,3,10) 114.5688 -DE/DX = 0.0 ! ! A11 A(7,3,16) 89.8679 -DE/DX = 0.0 ! ! A12 A(10,3,16) 97.8817 -DE/DX = 0.0 ! ! A13 A(3,4,8) 120.1364 -DE/DX = 0.0 ! ! A14 A(3,4,9) 121.0182 -DE/DX = 0.0 ! ! A15 A(3,4,20) 102.4654 -DE/DX = 0.0 ! ! A16 A(8,4,9) 114.5657 -DE/DX = 0.0 ! ! A17 A(8,4,20) 89.8591 -DE/DX = 0.0 ! ! A18 A(9,4,20) 97.9026 -DE/DX = 0.0 ! ! A19 A(1,9,4) 116.7457 -DE/DX = 0.0 ! ! A20 A(1,9,12) 120.8038 -DE/DX = 0.0 ! ! A21 A(4,9,12) 122.4476 -DE/DX = 0.0 ! ! A22 A(2,10,3) 116.7449 -DE/DX = 0.0 ! ! A23 A(2,10,11) 120.8024 -DE/DX = 0.0 ! ! A24 A(3,10,11) 122.4497 -DE/DX = 0.0 ! ! A25 A(14,13,15) 105.8113 -DE/DX = 0.0 ! ! A26 A(14,13,16) 115.6804 -DE/DX = 0.0 ! ! A27 A(14,13,20) 115.6804 -DE/DX = 0.0 ! ! A28 A(15,13,16) 110.2924 -DE/DX = 0.0 ! ! A29 A(15,13,20) 110.2916 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.0633 -DE/DX = 0.0 ! ! A31 A(3,16,13) 90.5119 -DE/DX = 0.0 ! ! A32 A(3,16,17) 100.424 -DE/DX = 0.0 ! ! A33 A(3,16,18) 97.6382 -DE/DX = 0.0 ! ! A34 A(13,16,17) 122.6747 -DE/DX = 0.0 ! ! A35 A(13,16,18) 107.226 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.24 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.5955 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.7179 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4585 -DE/DX = 0.0 ! ! A40 A(4,20,13) 90.5273 -DE/DX = 0.0 ! ! A41 A(4,20,21) 100.4342 -DE/DX = 0.0 ! ! A42 A(4,20,22) 97.6361 -DE/DX = 0.0 ! ! A43 A(13,20,21) 122.6703 -DE/DX = 0.0 ! ! A44 A(13,20,22) 107.2244 -DE/DX = 0.0 ! ! A45 A(21,20,22) 126.2369 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.7175 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4593 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.5951 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -179.4924 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 179.4919 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) 3.4367 -DE/DX = 0.0 ! ! D6 D(2,1,9,12) -175.9532 -DE/DX = 0.0 ! ! D7 D(5,1,9,4) -177.0317 -DE/DX = 0.0 ! ! D8 D(5,1,9,12) 3.5784 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) -3.4294 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 175.96 -DE/DX = 0.0 ! ! D11 D(6,2,10,3) 177.0387 -DE/DX = 0.0 ! ! D12 D(6,2,10,11) -3.572 -DE/DX = 0.0 ! ! D13 D(7,3,4,8) -0.008 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) -155.512 -DE/DX = 0.0 ! ! D15 D(7,3,4,20) 97.197 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) 155.5186 -DE/DX = 0.0 ! ! D17 D(10,3,4,9) 0.0146 -DE/DX = 0.0 ! ! D18 D(10,3,4,20) -107.2765 -DE/DX = 0.0 ! ! D19 D(16,3,4,8) -97.219 -DE/DX = 0.0 ! ! D20 D(16,3,4,9) 107.277 -DE/DX = 0.0 ! ! D21 D(16,3,4,20) -0.0141 -DE/DX = 0.0 ! ! D22 D(4,3,10,2) 3.3811 -DE/DX = 0.0 ! ! D23 D(4,3,10,11) -175.9973 -DE/DX = 0.0 ! ! D24 D(7,3,10,2) 160.181 -DE/DX = 0.0 ! ! D25 D(7,3,10,11) -19.1974 -DE/DX = 0.0 ! ! D26 D(16,3,10,2) -106.3373 -DE/DX = 0.0 ! ! D27 D(16,3,10,11) 74.2843 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) 38.6476 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 162.0554 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -68.8102 -DE/DX = 0.0 ! ! D31 D(7,3,16,13) -82.2599 -DE/DX = 0.0 ! ! D32 D(7,3,16,17) 41.1479 -DE/DX = 0.0 ! ! D33 D(7,3,16,18) 170.2823 -DE/DX = 0.0 ! ! D34 D(10,3,16,13) 162.9413 -DE/DX = 0.0 ! ! D35 D(10,3,16,17) -73.6509 -DE/DX = 0.0 ! ! D36 D(10,3,16,18) 55.4835 -DE/DX = 0.0 ! ! D37 D(3,4,9,1) -3.4027 -DE/DX = 0.0 ! ! D38 D(3,4,9,12) 175.9763 -DE/DX = 0.0 ! ! D39 D(8,4,9,1) -160.1821 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 19.197 -DE/DX = 0.0 ! ! D41 D(20,4,9,1) 106.3368 -DE/DX = 0.0 ! ! D42 D(20,4,9,12) -74.2842 -DE/DX = 0.0 ! ! D43 D(3,4,20,13) -38.6191 -DE/DX = 0.0 ! ! D44 D(3,4,20,21) -162.0272 -DE/DX = 0.0 ! ! D45 D(3,4,20,22) 68.8392 -DE/DX = 0.0 ! ! D46 D(8,4,20,13) 82.2875 -DE/DX = 0.0 ! ! D47 D(8,4,20,21) -41.1207 -DE/DX = 0.0 ! ! D48 D(8,4,20,22) -170.2543 -DE/DX = 0.0 ! ! D49 D(9,4,20,13) -162.9169 -DE/DX = 0.0 ! ! D50 D(9,4,20,21) 73.675 -DE/DX = 0.0 ! ! D51 D(9,4,20,22) -55.4587 -DE/DX = 0.0 ! ! D52 D(14,13,16,3) 54.3755 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -48.3738 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 152.5354 -DE/DX = 0.0 ! ! D55 D(15,13,16,3) 174.3846 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 71.6353 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -87.4555 -DE/DX = 0.0 ! ! D58 D(20,13,16,3) -69.9316 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -172.6809 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 28.2282 -DE/DX = 0.0 ! ! D61 D(14,13,20,4) -54.3736 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 48.3975 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -152.536 -DE/DX = 0.0 ! ! D64 D(15,13,20,4) -174.3821 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -71.611 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 87.4555 -DE/DX = 0.0 ! ! D67 D(16,13,20,4) 69.9335 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 172.7046 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -28.2288 -DE/DX = 0.0 ! ! D70 D(3,16,18,19) -100.7317 -DE/DX = 0.0 ! ! D71 D(3,16,18,22) 74.0128 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 166.3439 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -18.9116 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 8.2116 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -177.044 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) -0.0016 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -174.7552 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 174.7518 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) -0.0018 -DE/DX = 0.0 ! ! D80 D(4,20,22,18) -74.0261 -DE/DX = 0.0 ! ! D81 D(4,20,22,23) 100.7187 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 18.9137 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -166.3416 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 177.0203 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) -8.2349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960723 -0.665929 0.564073 2 6 0 -1.960113 0.667690 0.564040 3 6 0 -0.011523 0.698078 -1.071503 4 6 0 -0.012030 -0.698179 -1.071381 5 1 0 -2.648564 -1.262749 1.167945 6 1 0 -2.647408 1.265170 1.167882 7 1 0 0.422473 1.246953 -1.912096 8 1 0 0.421454 -1.247527 -1.911946 9 6 0 -1.014204 -1.464488 -0.282498 10 6 0 -1.012852 1.465344 -0.282568 11 8 0 -1.081437 2.677289 -0.319365 12 8 0 -1.083954 -2.676359 -0.319348 13 6 0 2.462866 -0.000809 -0.523425 14 1 0 2.506096 -0.000604 -1.621292 15 1 0 3.519501 -0.001288 -0.178752 16 6 0 1.702645 1.157097 0.106847 17 1 0 1.865591 2.183234 -0.177584 18 6 0 1.205182 0.704847 1.345281 19 1 0 0.805413 1.329726 2.126287 20 6 0 1.701753 -1.158413 0.106394 21 1 0 1.864244 -2.184573 -0.178243 22 6 0 1.204655 -0.706246 1.345025 23 1 0 0.804448 -1.331122 2.125809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333619 0.000000 3 C 2.887041 2.544195 0.000000 4 C 2.544239 2.887079 1.396257 0.000000 5 H 1.092694 2.136647 3.976676 3.504944 0.000000 6 H 2.136648 1.092695 3.504901 3.976714 2.527919 7 H 3.933212 3.484754 1.093715 2.163130 5.021606 8 H 3.484780 3.933246 2.163144 1.093728 4.348675 9 C 1.500092 2.481442 2.510894 1.487924 2.194451 10 C 2.481448 1.500100 1.487876 2.510917 3.496002 11 O 3.568012 2.364522 2.372278 3.619799 4.493537 12 O 2.364526 3.568010 3.619761 2.372292 2.580376 13 C 4.603605 4.603500 2.628961 2.629009 5.529913 14 H 5.017066 5.016903 2.669987 2.670201 5.995279 15 H 5.570134 5.570049 3.708672 3.708659 6.438160 16 C 4.117371 3.723485 2.130159 2.787540 5.090639 17 H 4.827884 4.181255 2.555061 3.553431 5.836338 18 C 3.537268 3.260492 2.705783 3.048006 4.330617 19 H 3.751621 3.244540 3.360391 3.873718 4.423721 20 C 3.723673 4.117445 2.787349 2.129794 4.479178 21 H 4.181828 4.828260 3.553321 2.554891 4.798689 22 C 3.260541 3.537428 3.048085 2.705440 3.897223 23 H 3.244637 3.751955 3.873792 3.359952 3.584058 6 7 8 9 10 6 H 0.000000 7 H 4.348651 0.000000 8 H 5.021643 2.494480 0.000000 9 C 3.495996 3.474413 2.182496 0.000000 10 C 2.194459 2.182479 3.474446 2.929832 0.000000 11 O 2.580358 2.616180 4.494349 4.142487 1.214442 12 O 4.493539 4.494279 2.616139 1.214436 4.142477 13 C 5.529749 2.765596 2.765802 3.780267 3.779978 14 H 5.995021 2.445905 2.446432 4.040772 4.040319 15 H 6.438020 3.762203 3.762309 4.765102 4.764873 16 C 4.478888 2.392289 3.391046 3.795466 2.760541 17 H 4.797945 2.442897 4.106539 4.648667 2.968471 18 C 3.897163 3.393673 3.877566 3.504476 2.854457 19 H 3.583948 4.057343 4.805932 4.113500 3.021103 20 C 5.090748 3.390670 2.391820 2.760678 3.795322 21 H 5.836761 4.106132 2.442422 2.968982 4.648705 22 C 4.330849 3.877581 3.393265 2.854312 3.504597 23 H 4.424214 4.805939 4.056740 3.020799 4.113767 11 12 13 14 15 11 O 0.000000 12 O 5.353649 0.000000 13 C 4.447014 4.447488 0.000000 14 H 4.662244 4.662959 1.098718 0.000000 15 H 5.325709 5.326121 1.111430 1.762927 0.000000 16 C 3.200586 4.758378 1.521816 2.229859 2.173566 17 H 2.991516 5.686436 2.290499 2.695123 2.739992 18 C 3.448217 4.409500 2.360462 3.315206 2.859611 19 H 3.370066 5.059600 3.396829 4.325095 3.801457 20 C 4.758154 3.200872 1.521845 2.229885 2.173581 21 H 5.686357 2.992263 2.290486 2.695197 2.739819 22 C 4.409617 3.448074 2.360475 3.315225 2.859611 23 H 5.059921 3.369646 3.396840 4.325118 3.801443 16 17 18 19 20 16 C 0.000000 17 H 1.077223 0.000000 18 C 1.409155 2.222810 0.000000 19 H 2.216521 2.675869 1.077153 0.000000 20 C 2.315510 3.357691 2.291978 3.327796 0.000000 21 H 3.357700 4.367807 3.332302 4.333853 1.077231 22 C 2.291970 3.332307 1.411093 2.216968 1.409173 23 H 3.327792 4.333860 2.216976 2.660848 2.216534 21 22 23 21 H 0.000000 22 C 2.222803 0.000000 23 H 2.675855 1.077153 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997940 -0.665916 0.560812 2 6 0 -1.997332 0.667703 0.560779 3 6 0 -0.048742 0.698093 -1.074764 4 6 0 -0.049247 -0.698164 -1.074642 5 1 0 -2.685781 -1.262736 1.164684 6 1 0 -2.684627 1.265183 1.164621 7 1 0 0.385254 1.246968 -1.915357 8 1 0 0.384237 -1.247512 -1.915207 9 6 0 -1.051421 -1.464474 -0.285759 10 6 0 -1.050071 1.465358 -0.285829 11 8 0 -1.118657 2.677303 -0.322626 12 8 0 -1.121170 -2.676345 -0.322609 13 6 0 2.425648 -0.000792 -0.526686 14 1 0 2.468878 -0.000587 -1.624553 15 1 0 3.482283 -0.001270 -0.182013 16 6 0 1.665426 1.157114 0.103586 17 1 0 1.828371 2.183251 -0.180845 18 6 0 1.167963 0.704863 1.342020 19 1 0 0.768194 1.329742 2.123026 20 6 0 1.664536 -1.158396 0.103133 21 1 0 1.827028 -2.184556 -0.181504 22 6 0 1.167438 -0.706230 1.341764 23 1 0 0.767231 -1.331106 2.122548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623497 1.0473840 0.6826793 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C11H10O2|CL8614|17-Nov-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-1.96072284,-0.66592887,0.564072 84|C,-1.96011284,0.66769013,0.56403984|C,-0.01152284,0.69807813,-1.071 50316|C,-0.01202984,-0.69817887,-1.07138116|H,-2.64856384,-1.26274887, 1.16794484|H,-2.64740784,1.26517013,1.16788184|H,0.42247316,1.24695313 ,-1.91209616|H,0.42145416,-1.24752687,-1.91194616|C,-1.01420384,-1.464 48787,-0.28249816|C,-1.01285184,1.46534413,-0.28256816|O,-1.08143684,2 .67728913,-0.31936516|O,-1.08395384,-2.67635887,-0.31934816|C,2.462866 16,-0.00080887,-0.52342516|H,2.50609616,-0.00060387,-1.62129216|H,3.51 950116,-0.00128787,-0.17875216|C,1.70264516,1.15709713,0.10684684|H,1. 86559116,2.18323413,-0.17758416|C,1.20518216,0.70484713,1.34528084|H,0 .80541316,1.32972613,2.12628684|C,1.70175316,-1.15841287,0.10639384|H, 1.86424416,-2.18457287,-0.17824316|C,1.20465516,-0.70624587,1.34502484 |H,0.80444816,-1.33112187,2.12580884||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0476604|RMSD=4.709e-009|RMSF=8.277e-006|Dipole=1.0716887,-0.00 07027,0.1583605|PG=C01 [X(C11H10O2)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 17:58:11 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cl8614\Computational Lab Y3\Exercise 2\TS_IRC_JMOL_Cp_benzoquinone_TS_PM6_cl8614_ENDO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.96072284,-0.66592887,0.56407284 C,0,-1.96011284,0.66769013,0.56403984 C,0,-0.01152284,0.69807813,-1.07150316 C,0,-0.01202984,-0.69817887,-1.07138116 H,0,-2.64856384,-1.26274887,1.16794484 H,0,-2.64740784,1.26517013,1.16788184 H,0,0.42247316,1.24695313,-1.91209616 H,0,0.42145416,-1.24752687,-1.91194616 C,0,-1.01420384,-1.46448787,-0.28249816 C,0,-1.01285184,1.46534413,-0.28256816 O,0,-1.08143684,2.67728913,-0.31936516 O,0,-1.08395384,-2.67635887,-0.31934816 C,0,2.46286616,-0.00080887,-0.52342516 H,0,2.50609616,-0.00060387,-1.62129216 H,0,3.51950116,-0.00128787,-0.17875216 C,0,1.70264516,1.15709713,0.10684684 H,0,1.86559116,2.18323413,-0.17758416 C,0,1.20518216,0.70484713,1.34528084 H,0,0.80541316,1.32972613,2.12628684 C,0,1.70175316,-1.15841287,0.10639384 H,0,1.86424416,-2.18457287,-0.17824316 C,0,1.20465516,-0.70624587,1.34502484 H,0,0.80444816,-1.33112187,2.12580884 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5001 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.5001 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3963 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4879 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.1302 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0937 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.4879 calculate D2E/DX2 analytically ! ! R12 R(4,20) 2.1298 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.2144 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.2144 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1114 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5218 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5218 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0772 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4092 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0772 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.4111 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0772 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4092 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0772 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.1267 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 122.1432 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 114.7283 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 123.1268 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.1432 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 114.7283 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.1361 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 121.0234 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 102.4583 calculate D2E/DX2 analytically ! ! A10 A(7,3,10) 114.5688 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 89.8679 calculate D2E/DX2 analytically ! ! A12 A(10,3,16) 97.8817 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 120.1364 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 121.0182 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 102.4654 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.5657 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 89.8591 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 97.9026 calculate D2E/DX2 analytically ! ! A19 A(1,9,4) 116.7457 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 120.8038 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 122.4476 calculate D2E/DX2 analytically ! ! A22 A(2,10,3) 116.7449 calculate D2E/DX2 analytically ! ! A23 A(2,10,11) 120.8024 calculate D2E/DX2 analytically ! ! A24 A(3,10,11) 122.4497 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 105.8113 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 115.6804 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 115.6804 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 110.2924 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 110.2916 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.0633 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 90.5119 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 100.424 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 97.6382 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 122.6747 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 107.226 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 126.24 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.5955 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.7179 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4585 calculate D2E/DX2 analytically ! ! A40 A(4,20,13) 90.5273 calculate D2E/DX2 analytically ! ! A41 A(4,20,21) 100.4342 calculate D2E/DX2 analytically ! ! A42 A(4,20,22) 97.6361 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 122.6703 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 107.2244 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 126.2369 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.7175 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4593 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.5951 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -179.4924 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 179.4919 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,4) 3.4367 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,12) -175.9532 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,4) -177.0317 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,12) 3.5784 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,3) -3.4294 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 175.96 calculate D2E/DX2 analytically ! ! D11 D(6,2,10,3) 177.0387 calculate D2E/DX2 analytically ! ! D12 D(6,2,10,11) -3.572 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,8) -0.008 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,9) -155.512 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,20) 97.197 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) 155.5186 calculate D2E/DX2 analytically ! ! D17 D(10,3,4,9) 0.0146 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,20) -107.2765 calculate D2E/DX2 analytically ! ! D19 D(16,3,4,8) -97.219 calculate D2E/DX2 analytically ! ! D20 D(16,3,4,9) 107.277 calculate D2E/DX2 analytically ! ! D21 D(16,3,4,20) -0.0141 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,2) 3.3811 calculate D2E/DX2 analytically ! ! D23 D(4,3,10,11) -175.9973 calculate D2E/DX2 analytically ! ! D24 D(7,3,10,2) 160.181 calculate D2E/DX2 analytically ! ! D25 D(7,3,10,11) -19.1974 calculate D2E/DX2 analytically ! ! D26 D(16,3,10,2) -106.3373 calculate D2E/DX2 analytically ! ! D27 D(16,3,10,11) 74.2843 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) 38.6476 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 162.0554 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -68.8102 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,13) -82.2599 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,17) 41.1479 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,18) 170.2823 calculate D2E/DX2 analytically ! ! D34 D(10,3,16,13) 162.9413 calculate D2E/DX2 analytically ! ! D35 D(10,3,16,17) -73.6509 calculate D2E/DX2 analytically ! ! D36 D(10,3,16,18) 55.4835 calculate D2E/DX2 analytically ! ! D37 D(3,4,9,1) -3.4027 calculate D2E/DX2 analytically ! ! D38 D(3,4,9,12) 175.9763 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,1) -160.1821 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 19.197 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,1) 106.3368 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,12) -74.2842 calculate D2E/DX2 analytically ! ! D43 D(3,4,20,13) -38.6191 calculate D2E/DX2 analytically ! ! D44 D(3,4,20,21) -162.0272 calculate D2E/DX2 analytically ! ! D45 D(3,4,20,22) 68.8392 calculate D2E/DX2 analytically ! ! D46 D(8,4,20,13) 82.2875 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,21) -41.1207 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,22) -170.2543 calculate D2E/DX2 analytically ! ! D49 D(9,4,20,13) -162.9169 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,21) 73.675 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,22) -55.4587 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,3) 54.3755 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -48.3738 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 152.5354 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,3) 174.3846 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 71.6353 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -87.4555 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,3) -69.9316 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) -172.6809 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) 28.2282 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,4) -54.3736 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 48.3975 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -152.536 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,4) -174.3821 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -71.611 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 87.4555 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,4) 69.9335 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) 172.7046 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) -28.2288 calculate D2E/DX2 analytically ! ! D70 D(3,16,18,19) -100.7317 calculate D2E/DX2 analytically ! ! D71 D(3,16,18,22) 74.0128 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) 166.3439 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) -18.9116 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) 8.2116 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -177.044 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) -0.0016 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) -174.7552 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) 174.7518 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) -0.0018 calculate D2E/DX2 analytically ! ! D80 D(4,20,22,18) -74.0261 calculate D2E/DX2 analytically ! ! D81 D(4,20,22,23) 100.7187 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) 18.9137 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) -166.3416 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 177.0203 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) -8.2349 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 -1.960723 -0.665929 0.564073 2 6 0 -1.960113 0.667690 0.564040 3 6 0 -0.011523 0.698078 -1.071503 4 6 0 -0.012030 -0.698179 -1.071381 5 1 0 -2.648564 -1.262749 1.167945 6 1 0 -2.647408 1.265170 1.167882 7 1 0 0.422473 1.246953 -1.912096 8 1 0 0.421454 -1.247527 -1.911946 9 6 0 -1.014204 -1.464488 -0.282498 10 6 0 -1.012852 1.465344 -0.282568 11 8 0 -1.081437 2.677289 -0.319365 12 8 0 -1.083954 -2.676359 -0.319348 13 6 0 2.462866 -0.000809 -0.523425 14 1 0 2.506096 -0.000604 -1.621292 15 1 0 3.519501 -0.001288 -0.178752 16 6 0 1.702645 1.157097 0.106847 17 1 0 1.865591 2.183234 -0.177584 18 6 0 1.205182 0.704847 1.345281 19 1 0 0.805413 1.329726 2.126287 20 6 0 1.701753 -1.158413 0.106394 21 1 0 1.864244 -2.184573 -0.178243 22 6 0 1.204655 -0.706246 1.345025 23 1 0 0.804448 -1.331122 2.125809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333619 0.000000 3 C 2.887041 2.544195 0.000000 4 C 2.544239 2.887079 1.396257 0.000000 5 H 1.092694 2.136647 3.976676 3.504944 0.000000 6 H 2.136648 1.092695 3.504901 3.976714 2.527919 7 H 3.933212 3.484754 1.093715 2.163130 5.021606 8 H 3.484780 3.933246 2.163144 1.093728 4.348675 9 C 1.500092 2.481442 2.510894 1.487924 2.194451 10 C 2.481448 1.500100 1.487876 2.510917 3.496002 11 O 3.568012 2.364522 2.372278 3.619799 4.493537 12 O 2.364526 3.568010 3.619761 2.372292 2.580376 13 C 4.603605 4.603500 2.628961 2.629009 5.529913 14 H 5.017066 5.016903 2.669987 2.670201 5.995279 15 H 5.570134 5.570049 3.708672 3.708659 6.438160 16 C 4.117371 3.723485 2.130159 2.787540 5.090639 17 H 4.827884 4.181255 2.555061 3.553431 5.836338 18 C 3.537268 3.260492 2.705783 3.048006 4.330617 19 H 3.751621 3.244540 3.360391 3.873718 4.423721 20 C 3.723673 4.117445 2.787349 2.129794 4.479178 21 H 4.181828 4.828260 3.553321 2.554891 4.798689 22 C 3.260541 3.537428 3.048085 2.705440 3.897223 23 H 3.244637 3.751955 3.873792 3.359952 3.584058 6 7 8 9 10 6 H 0.000000 7 H 4.348651 0.000000 8 H 5.021643 2.494480 0.000000 9 C 3.495996 3.474413 2.182496 0.000000 10 C 2.194459 2.182479 3.474446 2.929832 0.000000 11 O 2.580358 2.616180 4.494349 4.142487 1.214442 12 O 4.493539 4.494279 2.616139 1.214436 4.142477 13 C 5.529749 2.765596 2.765802 3.780267 3.779978 14 H 5.995021 2.445905 2.446432 4.040772 4.040319 15 H 6.438020 3.762203 3.762309 4.765102 4.764873 16 C 4.478888 2.392289 3.391046 3.795466 2.760541 17 H 4.797945 2.442897 4.106539 4.648667 2.968471 18 C 3.897163 3.393673 3.877566 3.504476 2.854457 19 H 3.583948 4.057343 4.805932 4.113500 3.021103 20 C 5.090748 3.390670 2.391820 2.760678 3.795322 21 H 5.836761 4.106132 2.442422 2.968982 4.648705 22 C 4.330849 3.877581 3.393265 2.854312 3.504597 23 H 4.424214 4.805939 4.056740 3.020799 4.113767 11 12 13 14 15 11 O 0.000000 12 O 5.353649 0.000000 13 C 4.447014 4.447488 0.000000 14 H 4.662244 4.662959 1.098718 0.000000 15 H 5.325709 5.326121 1.111430 1.762927 0.000000 16 C 3.200586 4.758378 1.521816 2.229859 2.173566 17 H 2.991516 5.686436 2.290499 2.695123 2.739992 18 C 3.448217 4.409500 2.360462 3.315206 2.859611 19 H 3.370066 5.059600 3.396829 4.325095 3.801457 20 C 4.758154 3.200872 1.521845 2.229885 2.173581 21 H 5.686357 2.992263 2.290486 2.695197 2.739819 22 C 4.409617 3.448074 2.360475 3.315225 2.859611 23 H 5.059921 3.369646 3.396840 4.325118 3.801443 16 17 18 19 20 16 C 0.000000 17 H 1.077223 0.000000 18 C 1.409155 2.222810 0.000000 19 H 2.216521 2.675869 1.077153 0.000000 20 C 2.315510 3.357691 2.291978 3.327796 0.000000 21 H 3.357700 4.367807 3.332302 4.333853 1.077231 22 C 2.291970 3.332307 1.411093 2.216968 1.409173 23 H 3.327792 4.333860 2.216976 2.660848 2.216534 21 22 23 21 H 0.000000 22 C 2.222803 0.000000 23 H 2.675855 1.077153 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997940 -0.665916 0.560812 2 6 0 -1.997332 0.667703 0.560779 3 6 0 -0.048742 0.698093 -1.074764 4 6 0 -0.049247 -0.698164 -1.074642 5 1 0 -2.685781 -1.262736 1.164684 6 1 0 -2.684627 1.265183 1.164621 7 1 0 0.385254 1.246968 -1.915357 8 1 0 0.384237 -1.247512 -1.915207 9 6 0 -1.051421 -1.464474 -0.285759 10 6 0 -1.050071 1.465358 -0.285829 11 8 0 -1.118657 2.677303 -0.322626 12 8 0 -1.121170 -2.676345 -0.322609 13 6 0 2.425648 -0.000792 -0.526686 14 1 0 2.468878 -0.000587 -1.624553 15 1 0 3.482283 -0.001270 -0.182013 16 6 0 1.665426 1.157114 0.103586 17 1 0 1.828371 2.183251 -0.180845 18 6 0 1.167963 0.704863 1.342020 19 1 0 0.768194 1.329742 2.123026 20 6 0 1.664536 -1.158396 0.103133 21 1 0 1.827028 -2.184556 -0.181504 22 6 0 1.167438 -0.706230 1.341764 23 1 0 0.767231 -1.331106 2.122548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623497 1.0473840 0.6826793 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.775560176970 -1.258398352149 1.059781009874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.774409732487 1.261776324510 1.059718648911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.092108339354 1.319204665970 -2.031009699647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.093064034560 -1.319338676024 -2.030779153058 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -5.075390265811 -2.386225883096 2.200933709192 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -5.073210080249 2.390848715004 2.200814656445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 0.728024301557 2.356428841884 -3.619500258867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.726102951096 -2.357455203824 -3.619216799948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.986897117090 -2.767454538895 -0.540006332169 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.984347234879 2.769125558787 -0.540138612999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -2.113956181372 5.059369579216 -0.609674865510 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -2.118703435317 -5.057558956970 -0.609642740166 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 4.583810416142 -0.001496115872 -0.995292380187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 4.665503276515 -0.001108647833 -3.069960340520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 6.580561189385 -0.002399481529 -0.343954804787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 3.147198938736 2.186627807231 0.195749089039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 3.455120492358 4.125745991663 -0.341747604664 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 48 - 51 2.207130883542 1.331998310000 2.536050182693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 52 - 52 1.451675884848 2.512847800197 4.011937630834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 53 - 56 3.145517276384 -2.189051952255 0.194893043101 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 57 - 57 3.452582526309 -4.128213041946 -0.342992934185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 58 - 61 2.206137419272 -1.334581008936 2.535566412803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 62 - 62 1.449856865081 -2.515426202694 4.011034341742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9102907396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cl8614\Computational Lab Y3\Exercise 2\TS_IRC_JMOL_Cp_benzoquinone_TS_PM6_cl8614_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476604381345E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.78D-01 Max=3.74D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.02D-02 Max=5.50D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.14D-02 Max=1.33D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.44D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.37D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.28D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.85D-05 Max=1.88D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=2.56D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=3.49D-07 Max=3.05D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=4.27D-08 Max=2.72D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.27D-09 Max=5.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 104.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17523 -1.17480 -1.14879 -1.07138 -0.98078 Alpha occ. eigenvalues -- -0.93129 -0.92663 -0.88384 -0.80696 -0.77880 Alpha occ. eigenvalues -- -0.74099 -0.70236 -0.66248 -0.62999 -0.62249 Alpha occ. eigenvalues -- -0.61342 -0.59556 -0.56821 -0.54475 -0.53735 Alpha occ. eigenvalues -- -0.52663 -0.50838 -0.50697 -0.50411 -0.50168 Alpha occ. eigenvalues -- -0.49380 -0.48154 -0.44397 -0.41722 -0.39238 Alpha occ. eigenvalues -- -0.37599 -0.36442 -0.35155 Alpha virt. eigenvalues -- -0.05456 -0.01376 -0.00795 0.02807 0.04412 Alpha virt. eigenvalues -- 0.07514 0.09375 0.11003 0.11275 0.12007 Alpha virt. eigenvalues -- 0.12824 0.13813 0.14278 0.15020 0.16344 Alpha virt. eigenvalues -- 0.16504 0.17222 0.18028 0.18119 0.19352 Alpha virt. eigenvalues -- 0.19499 0.19952 0.20030 0.20277 0.20511 Alpha virt. eigenvalues -- 0.20639 0.20913 0.21211 0.21236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17523 -1.17480 -1.14879 -1.07138 -0.98078 1 1 C 1S 0.07463 0.12791 0.03433 0.42227 -0.34583 2 1PX 0.02938 0.04929 0.01268 0.05744 0.03859 3 1PY -0.07234 -0.01876 0.03801 0.13074 -0.10228 4 1PZ -0.02744 -0.04244 -0.00150 -0.05256 -0.03867 5 2 C 1S -0.06990 0.13058 0.03430 0.42226 -0.34583 6 1PX -0.02762 0.05036 0.01264 0.05732 0.03868 7 1PY -0.07155 0.02136 -0.03804 -0.13080 0.10225 8 1PZ 0.02586 -0.04343 -0.00149 -0.05255 -0.03867 9 3 C 1S -0.07079 0.16774 0.16320 0.24718 0.42379 10 1PX 0.03183 -0.03398 0.04688 -0.09353 0.00414 11 1PY -0.06974 0.01498 -0.06745 -0.07294 -0.10417 12 1PZ -0.02299 0.04846 0.03036 0.04117 -0.04088 13 4 C 1S 0.07686 0.16503 0.16325 0.24718 0.42384 14 1PX -0.03313 -0.03280 0.04694 -0.09349 0.00421 15 1PY -0.07023 -0.01236 0.06738 0.07302 0.10413 16 1PZ 0.02474 0.04757 0.03037 0.04115 -0.04091 17 5 H 1S 0.03691 0.04230 0.00103 0.12591 -0.15014 18 6 H 1S -0.03533 0.04363 0.00102 0.12590 -0.15014 19 7 H 1S -0.03503 0.06289 0.06016 0.06131 0.18511 20 8 H 1S 0.03731 0.06156 0.06018 0.06131 0.18514 21 9 C 1S 0.33897 0.34321 -0.05852 0.20323 0.04115 22 1PX -0.01163 0.00192 0.04266 -0.02386 0.14285 23 1PY -0.23110 -0.15618 0.16016 0.23567 0.02847 24 1PZ -0.00671 -0.00656 -0.00260 0.02395 -0.13179 25 10 C 1S -0.32610 0.35545 -0.05863 0.20321 0.04114 26 1PX 0.01146 0.00165 0.04251 -0.02408 0.14280 27 1PY -0.22515 0.16457 -0.16027 -0.23565 -0.02859 28 1PZ 0.00645 -0.00679 -0.00260 0.02394 -0.13178 29 11 O 1S -0.49158 0.44006 -0.25317 -0.20837 -0.02801 30 1PX -0.01400 0.01618 0.00412 -0.01033 0.04337 31 1PY 0.23974 -0.22954 0.09230 -0.00540 -0.00716 32 1PZ -0.00749 0.00673 -0.00416 0.00427 -0.04160 33 12 O 1S 0.50754 0.42167 -0.25302 -0.20836 -0.02805 34 1PX 0.01482 0.01587 0.00403 -0.01033 0.04338 35 1PY 0.24804 0.22055 -0.09223 0.00542 0.00712 36 1PZ 0.00774 0.00646 -0.00416 0.00427 -0.04160 37 13 C 1S 0.00222 0.12377 0.33784 -0.14835 0.04183 38 1PX -0.00076 -0.04195 -0.09530 0.01593 -0.01942 39 1PY -0.00707 0.00014 0.00001 0.00000 -0.00001 40 1PZ 0.00057 0.03164 0.08809 -0.04865 -0.06626 41 14 H 1S 0.00079 0.04380 0.11467 -0.04092 0.06118 42 15 H 1S 0.00076 0.04234 0.12223 -0.06540 0.00053 43 16 C 1S -0.01920 0.13921 0.33456 -0.12697 -0.02786 44 1PX 0.01206 -0.01899 -0.00618 -0.03155 -0.01313 45 1PY -0.00648 -0.04737 -0.13535 0.04946 0.02016 46 1PZ 0.00224 0.01247 0.04244 -0.03587 -0.10750 47 17 H 1S -0.01354 0.04521 0.09276 -0.03463 0.01194 48 18 C 1S -0.00941 0.13081 0.32492 -0.13437 -0.21051 49 1PX 0.00360 0.00762 0.04356 -0.04083 -0.01331 50 1PY -0.00948 -0.02881 -0.08480 0.03501 0.05891 51 1PZ 0.00564 -0.05196 -0.11775 0.03410 -0.01212 52 19 H 1S -0.00698 0.03769 0.08361 -0.03260 -0.08355 53 20 C 1S 0.02421 0.13841 0.33458 -0.12695 -0.02770 54 1PX -0.01275 -0.01850 -0.00609 -0.03160 -0.01319 55 1PY -0.00476 0.04759 0.13533 -0.04943 -0.02013 56 1PZ -0.00179 0.01256 0.04249 -0.03589 -0.10751 57 21 H 1S 0.01516 0.04468 0.09278 -0.03462 0.01201 58 22 C 1S 0.01413 0.13039 0.32494 -0.13436 -0.21043 59 1PX -0.00334 0.00776 0.04362 -0.04086 -0.01335 60 1PY -0.00843 0.02915 0.08480 -0.03500 -0.05895 61 1PZ -0.00752 -0.05170 -0.11772 0.03408 -0.01219 62 23 H 1S 0.00835 0.03742 0.08361 -0.03260 -0.08351 6 7 8 9 10 O O O O O Eigenvalues -- -0.93129 -0.92663 -0.88384 -0.80696 -0.77880 1 1 C 1S -0.07589 0.13586 0.23780 -0.27779 -0.15042 2 1PX -0.03516 -0.04147 0.05725 0.00750 0.19617 3 1PY 0.05248 0.04784 -0.17199 0.20677 -0.17143 4 1PZ 0.02512 0.02387 -0.05346 -0.00816 -0.17347 5 2 C 1S 0.07609 0.13568 -0.23783 0.27787 -0.15029 6 1PX 0.03515 -0.04158 -0.05738 -0.00738 0.19632 7 1PY 0.05237 -0.04793 -0.17191 0.20671 0.17134 8 1PZ -0.02510 0.02393 0.05345 0.00822 -0.17347 9 3 C 1S 0.19223 -0.10301 -0.14405 -0.29049 -0.18216 10 1PX -0.00785 0.05522 0.08858 0.02078 -0.17883 11 1PY 0.13020 0.01976 -0.09445 -0.20251 0.15904 12 1PZ 0.04402 -0.02706 -0.03598 0.02372 0.17857 13 4 C 1S -0.19234 -0.10261 0.14406 0.29053 -0.18206 14 1PX 0.00802 0.05520 -0.08869 -0.02090 -0.17897 15 1PY 0.13019 -0.02008 -0.09435 -0.20245 -0.15895 16 1PZ -0.04408 -0.02696 0.03597 -0.02376 0.17858 17 5 H 1S -0.02924 0.06752 0.11871 -0.19246 -0.14042 18 6 H 1S 0.02934 0.06745 -0.11873 0.19251 -0.14033 19 7 H 1S 0.10441 -0.01183 -0.05229 -0.19328 -0.15896 20 8 H 1S -0.10441 -0.01162 0.05229 0.19333 -0.15889 21 9 C 1S -0.16935 -0.04459 0.30727 0.01695 0.29822 22 1PX -0.06773 -0.06155 -0.03865 0.24408 -0.00840 23 1PY -0.12789 -0.02909 0.18490 0.00051 0.09959 24 1PZ 0.01728 0.03663 0.02797 -0.22329 0.02049 25 10 C 1S 0.16930 -0.04496 -0.30724 -0.01707 0.29819 26 1PX 0.06752 -0.06165 0.03884 -0.24406 -0.00862 27 1PY -0.12794 0.02942 0.18486 0.00078 -0.09959 28 1PZ -0.01725 0.03667 -0.02796 0.22331 0.02057 29 11 O 1S -0.19168 0.03444 0.27119 0.00590 -0.24670 30 1PX 0.02873 -0.02105 0.01774 -0.11779 0.00373 31 1PY -0.04065 0.01154 0.10960 0.00399 -0.18230 32 1PZ -0.00594 0.01067 -0.01279 0.10979 0.01445 33 12 O 1S 0.19171 0.03404 -0.27120 -0.00582 -0.24671 34 1PX -0.02880 -0.02101 -0.01763 0.11780 0.00396 35 1PY -0.04064 -0.01143 0.10964 0.00383 0.18232 36 1PZ 0.00595 0.01066 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.01500 52 19 H 1S 0.00000 0.83741 53 20 C 1S 0.00000 0.00000 1.13820 54 1PX 0.00000 0.00000 0.00000 0.90589 55 1PY 0.00000 0.00000 0.00000 0.00000 1.03282 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 0.96340 57 21 H 1S 0.00000 0.84891 58 22 C 1S 0.00000 0.00000 1.11805 59 1PX 0.00000 0.00000 0.00000 1.03732 60 1PY 0.00000 0.00000 0.00000 0.00000 1.01132 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PZ 1.01493 62 23 H 1S 0.00000 0.83742 Gross orbital populations: 1 1 1 C 1S 1.14193 2 1PX 1.04050 3 1PY 1.02362 4 1PZ 1.02913 5 2 C 1S 1.14193 6 1PX 1.04043 7 1PY 1.02366 8 1PZ 1.02910 9 3 C 1S 1.13561 10 1PX 1.04170 11 1PY 1.01063 12 1PZ 1.08509 13 4 C 1S 1.13562 14 1PX 1.04151 15 1PY 1.01067 16 1PZ 1.08504 17 5 H 1S 0.81883 18 6 H 1S 0.81884 19 7 H 1S 0.82332 20 8 H 1S 0.82333 21 9 C 1S 1.10327 22 1PX 0.78902 23 1PY 0.83379 24 1PZ 0.74980 25 10 C 1S 1.10325 26 1PX 0.78898 27 1PY 0.83380 28 1PZ 0.74982 29 11 O 1S 1.85468 30 1PX 1.70195 31 1PY 1.29685 32 1PZ 1.62253 33 12 O 1S 1.85468 34 1PX 1.70194 35 1PY 1.29688 36 1PZ 1.62247 37 13 C 1S 1.09750 38 1PX 1.08715 39 1PY 1.00590 40 1PZ 1.12725 41 14 H 1S 0.83697 42 15 H 1S 0.82449 43 16 C 1S 1.13820 44 1PX 0.90589 45 1PY 1.03279 46 1PZ 0.96335 47 17 H 1S 0.84890 48 18 C 1S 1.11804 49 1PX 1.03738 50 1PY 1.01131 51 1PZ 1.01500 52 19 H 1S 0.83741 53 20 C 1S 1.13820 54 1PX 0.90589 55 1PY 1.03282 56 1PZ 0.96340 57 21 H 1S 0.84891 58 22 C 1S 1.11805 59 1PX 1.03732 60 1PY 1.01132 61 1PZ 1.01493 62 23 H 1S 0.83742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.235175 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.235134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.273037 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.272831 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.818833 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818837 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823319 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823327 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.475885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.475857 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.476007 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.475968 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.317801 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836972 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824490 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.040230 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848901 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181719 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.837414 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.040306 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.848914 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.181621 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.837420 Mulliken charges: 1 1 C -0.235175 2 C -0.235134 3 C -0.273037 4 C -0.272831 5 H 0.181167 6 H 0.181163 7 H 0.176681 8 H 0.176673 9 C 0.524115 10 C 0.524143 11 O -0.476007 12 O -0.475968 13 C -0.317801 14 H 0.163028 15 H 0.175510 16 C -0.040230 17 H 0.151099 18 C -0.181719 19 H 0.162586 20 C -0.040306 21 H 0.151086 22 C -0.181621 23 H 0.162580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054009 2 C -0.053970 3 C -0.096356 4 C -0.096158 9 C 0.524115 10 C 0.524143 11 O -0.476007 12 O -0.475968 13 C 0.020737 16 C 0.110868 18 C -0.019133 20 C 0.110780 22 C -0.019042 APT charges: 1 1 C -0.402558 2 C -0.402458 3 C -0.354526 4 C -0.353806 5 H 0.195563 6 H 0.195559 7 H 0.153999 8 H 0.153947 9 C 1.171018 10 C 1.171189 11 O -0.765182 12 O -0.765112 13 C -0.418564 14 H 0.169690 15 H 0.202032 16 C -0.075137 17 H 0.147527 18 C -0.236062 19 H 0.188330 20 C -0.075511 21 H 0.147571 22 C -0.235882 23 H 0.188333 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.206995 2 C -0.206899 3 C -0.200527 4 C -0.199858 9 C 1.171018 10 C 1.171189 11 O -0.765182 12 O -0.765112 13 C -0.046841 16 C 0.072391 18 C -0.047732 20 C 0.072061 22 C -0.047549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7240 Y= -0.0018 Z= 0.4025 Tot= 2.7535 N-N= 4.379102907396D+02 E-N=-7.903206421523D+02 KE=-4.147517823189D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175233 -0.973873 2 O -1.174799 -1.023922 3 O -1.148787 -1.112574 4 O -1.071375 -1.041002 5 O -0.980777 -0.995829 6 O -0.931291 -0.927497 7 O -0.926629 -0.949250 8 O -0.883840 -0.849414 9 O -0.806957 -0.796219 10 O -0.778795 -0.734606 11 O -0.740992 -0.757045 12 O -0.702358 -0.721922 13 O -0.662475 -0.663429 14 O -0.629994 -0.554009 15 O -0.622494 -0.553213 16 O -0.613422 -0.581658 17 O -0.595559 -0.555762 18 O -0.568208 -0.551689 19 O -0.544755 -0.418124 20 O -0.537347 -0.493052 21 O -0.526632 -0.452188 22 O -0.508377 -0.485815 23 O -0.506967 -0.435015 24 O -0.504108 -0.486318 25 O -0.501680 -0.469756 26 O -0.493802 -0.481417 27 O -0.481539 -0.469977 28 O -0.443973 -0.448834 29 O -0.417216 -0.400469 30 O -0.392380 -0.265131 31 O -0.375994 -0.306800 32 O -0.364420 -0.396250 33 O -0.351547 -0.385531 34 V -0.054556 -0.289073 35 V -0.013756 -0.307476 36 V -0.007948 -0.302540 37 V 0.028070 -0.228462 38 V 0.044121 -0.264606 39 V 0.075144 -0.240084 40 V 0.093751 -0.247765 41 V 0.110029 -0.239508 42 V 0.112751 -0.226261 43 V 0.120070 -0.207522 44 V 0.128243 -0.225314 45 V 0.138132 -0.180824 46 V 0.142779 -0.131989 47 V 0.150204 -0.193180 48 V 0.163444 -0.070004 49 V 0.165037 -0.242335 50 V 0.172220 -0.196714 51 V 0.180284 -0.262856 52 V 0.181188 -0.270269 53 V 0.193523 -0.268379 54 V 0.194986 -0.131355 55 V 0.199520 -0.261412 56 V 0.200305 -0.270722 57 V 0.202769 -0.264732 58 V 0.205108 -0.262936 59 V 0.206390 -0.271061 60 V 0.209126 -0.259308 61 V 0.212113 -0.228272 62 V 0.212361 -0.260882 Total kinetic energy from orbitals=-4.147517823189D+01 Exact polarizability: 92.683 0.018 143.349 0.453 -0.005 76.652 Approx polarizability: 60.156 0.026 128.452 -0.768 -0.004 67.825 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -814.9678 -2.0236 -1.4654 -0.6676 -0.0222 0.9515 Low frequencies --- 1.2684 62.1439 78.2511 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 55.5364151 30.8624915 65.6296180 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -814.9678 62.1439 78.2510 Red. masses -- 8.9675 6.2675 4.7582 Frc consts -- 3.5092 0.0143 0.0172 IR Inten -- 62.9782 12.7518 0.0264 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.22 0.00 0.22 -0.01 -0.08 -0.02 2 6 0.01 0.00 -0.01 0.22 0.00 0.22 0.01 -0.08 0.02 3 6 0.31 0.14 0.24 0.03 0.00 -0.01 -0.03 -0.03 -0.02 4 6 0.31 -0.14 0.24 0.03 0.00 -0.01 0.03 -0.03 0.02 5 1 0.00 0.00 -0.02 0.37 0.00 0.38 -0.01 -0.10 -0.05 6 1 0.00 0.00 -0.02 0.37 0.00 0.38 0.01 -0.10 0.04 7 1 -0.24 -0.07 -0.18 0.05 0.00 0.00 -0.06 -0.02 -0.02 8 1 -0.24 0.07 -0.18 0.05 0.00 0.00 0.06 -0.02 0.02 9 6 0.02 0.00 -0.01 0.00 0.01 -0.04 -0.02 -0.05 -0.06 10 6 0.02 0.00 -0.01 0.00 -0.01 -0.04 0.02 -0.05 0.06 11 8 -0.01 0.01 0.00 -0.18 -0.03 -0.25 0.06 -0.05 0.17 12 8 -0.01 -0.01 0.00 -0.18 0.03 -0.25 -0.06 -0.05 -0.17 13 6 0.03 0.00 -0.02 0.01 0.00 0.07 0.00 -0.10 0.00 14 1 0.15 0.00 -0.02 0.04 0.00 0.07 0.00 -0.22 0.00 15 1 -0.04 0.00 0.11 0.00 0.00 0.09 0.00 -0.19 0.00 16 6 -0.30 -0.05 -0.28 -0.01 0.00 0.05 0.13 0.04 -0.12 17 1 -0.01 0.00 0.02 0.00 0.00 0.05 0.19 -0.01 -0.27 18 6 -0.03 -0.12 0.08 -0.03 0.00 0.04 0.08 0.23 -0.08 19 1 0.14 0.03 0.05 -0.05 0.00 0.03 0.14 0.37 -0.15 20 6 -0.30 0.05 -0.28 -0.01 0.00 0.05 -0.13 0.04 0.12 21 1 -0.01 0.00 0.02 0.00 0.00 0.05 -0.19 -0.01 0.27 22 6 -0.03 0.12 0.08 -0.03 0.00 0.04 -0.08 0.23 0.08 23 1 0.14 -0.03 0.05 -0.05 0.00 0.03 -0.14 0.37 0.15 4 5 6 A A A Frequencies -- 124.8227 134.7553 135.5944 Red. masses -- 5.8046 5.5939 6.1516 Frc consts -- 0.0533 0.0598 0.0666 IR Inten -- 10.8467 0.1874 0.5974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.01 -0.01 -0.03 0.18 0.00 0.08 2 6 0.00 0.02 0.03 -0.01 -0.01 0.03 0.18 0.00 0.08 3 6 0.09 0.08 0.09 0.01 0.13 0.05 -0.04 0.00 -0.16 4 6 -0.09 0.08 -0.09 -0.01 0.13 -0.05 -0.04 0.00 -0.16 5 1 0.01 -0.01 -0.06 0.02 -0.05 -0.05 0.25 0.00 0.17 6 1 -0.01 -0.01 0.06 -0.03 -0.05 0.05 0.25 0.00 0.17 7 1 -0.05 0.09 0.00 0.04 0.19 0.10 -0.06 0.00 -0.17 8 1 0.05 0.09 0.00 -0.04 0.19 -0.10 -0.06 0.00 -0.17 9 6 0.02 0.05 -0.07 0.07 0.06 -0.02 0.09 -0.01 -0.01 10 6 -0.02 0.05 0.07 -0.07 0.06 0.02 0.09 0.01 -0.01 11 8 -0.05 0.05 0.04 -0.26 0.04 -0.07 0.18 0.02 0.10 12 8 0.05 0.05 -0.04 0.26 0.04 0.07 0.18 -0.02 0.10 13 6 0.00 -0.13 0.00 0.00 -0.22 0.00 -0.09 0.00 0.06 14 1 0.00 -0.37 0.00 0.00 -0.22 0.00 0.02 0.00 0.06 15 1 0.00 0.20 0.00 0.00 -0.39 0.00 -0.12 0.00 0.16 16 6 -0.26 -0.13 -0.25 0.18 -0.10 0.01 -0.14 0.00 -0.02 17 1 -0.16 -0.13 -0.25 0.32 -0.13 -0.02 -0.12 0.00 0.00 18 6 -0.11 -0.02 -0.12 0.11 -0.02 0.00 -0.26 0.00 -0.06 19 1 -0.18 0.05 -0.21 0.20 0.04 0.00 -0.33 0.00 -0.10 20 6 0.26 -0.13 0.25 -0.18 -0.10 0.00 -0.14 0.00 -0.01 21 1 0.16 -0.13 0.25 -0.32 -0.13 0.02 -0.12 0.00 0.00 22 6 0.11 -0.02 0.12 -0.11 -0.02 0.00 -0.26 0.00 -0.06 23 1 0.18 0.05 0.21 -0.20 0.04 0.00 -0.33 0.00 -0.09 7 8 9 A A A Frequencies -- 256.2570 262.6428 388.8009 Red. masses -- 3.6215 3.7931 7.2827 Frc consts -- 0.1401 0.1542 0.6486 IR Inten -- 0.1314 3.4041 25.6707 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.21 -0.04 0.00 0.03 -0.12 -0.01 0.11 2 6 -0.19 0.00 -0.21 -0.04 0.00 0.03 -0.12 0.02 0.11 3 6 -0.03 0.02 -0.03 0.05 0.00 0.07 -0.04 -0.02 0.19 4 6 0.03 0.02 0.03 0.05 0.00 0.07 -0.04 0.02 0.19 5 1 0.41 0.00 0.46 -0.06 -0.01 0.00 -0.19 0.00 0.04 6 1 -0.41 0.00 -0.46 -0.06 0.01 0.00 -0.19 0.00 0.04 7 1 -0.02 0.02 -0.02 0.03 0.01 0.07 -0.07 0.00 0.18 8 1 0.02 0.02 0.02 0.03 -0.01 0.07 -0.07 0.00 0.18 9 6 0.10 0.02 0.10 -0.01 0.02 0.05 -0.03 0.00 0.14 10 6 -0.10 0.02 -0.10 -0.01 -0.02 0.05 -0.03 0.00 0.14 11 8 0.03 0.03 0.08 -0.08 -0.03 0.04 0.26 0.00 -0.25 12 8 -0.03 0.03 -0.08 -0.08 0.03 0.05 0.26 0.00 -0.25 13 6 0.00 -0.04 0.00 0.23 0.00 0.07 -0.08 0.00 -0.11 14 1 0.00 -0.05 0.00 0.39 0.00 0.07 -0.33 0.00 -0.13 15 1 0.00 -0.05 0.00 0.18 0.00 0.24 0.00 0.00 -0.38 16 6 0.01 -0.03 -0.01 0.13 0.00 -0.06 0.03 0.01 0.01 17 1 0.01 -0.04 -0.01 0.19 -0.01 -0.05 0.07 0.01 0.04 18 6 0.00 -0.03 -0.01 -0.15 0.00 -0.18 -0.09 0.00 -0.05 19 1 -0.01 -0.02 -0.02 -0.36 0.00 -0.28 -0.18 0.00 -0.10 20 6 -0.01 -0.03 0.01 0.13 0.00 -0.06 0.03 -0.01 0.01 21 1 -0.01 -0.04 0.01 0.19 0.01 -0.05 0.07 -0.01 0.04 22 6 0.00 -0.03 0.01 -0.15 0.00 -0.18 -0.09 0.00 -0.05 23 1 0.01 -0.02 0.02 -0.36 0.00 -0.28 -0.18 0.00 -0.10 10 11 12 A A A Frequencies -- 420.4938 429.0934 438.7619 Red. masses -- 4.7026 4.4010 3.3474 Frc consts -- 0.4899 0.4774 0.3797 IR Inten -- 5.3198 5.1958 5.7587 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.10 0.09 -0.06 0.05 0.01 -0.01 0.00 2 6 0.12 0.01 -0.10 -0.09 -0.06 -0.05 0.01 0.01 0.00 3 6 0.01 0.02 0.12 0.18 0.04 0.21 -0.13 0.00 0.03 4 6 0.01 -0.02 0.12 -0.18 0.04 -0.21 -0.13 0.00 0.03 5 1 0.03 0.09 -0.10 0.23 -0.11 0.16 0.03 0.06 0.09 6 1 0.03 -0.09 -0.10 -0.23 -0.11 -0.16 0.03 -0.06 0.09 7 1 0.05 -0.08 0.07 0.21 0.16 0.28 -0.12 -0.07 -0.02 8 1 0.05 0.08 0.07 -0.20 0.16 -0.28 -0.12 0.07 -0.02 9 6 0.06 -0.19 0.01 -0.02 -0.04 -0.11 -0.07 -0.13 0.00 10 6 0.06 0.19 0.01 0.02 -0.04 0.11 -0.07 0.13 0.00 11 8 -0.08 0.19 0.03 0.08 -0.05 -0.10 0.05 0.15 -0.04 12 8 -0.08 -0.19 0.03 -0.08 -0.05 0.10 0.05 -0.15 -0.04 13 6 -0.10 0.00 -0.13 0.00 0.04 0.00 0.14 0.00 0.15 14 1 -0.45 0.00 -0.16 0.00 0.02 0.00 0.52 0.00 0.18 15 1 0.01 0.00 -0.52 0.00 0.09 0.00 0.01 0.00 0.58 16 6 0.06 0.01 0.05 -0.03 0.04 -0.01 -0.04 0.00 -0.06 17 1 0.15 0.01 0.11 0.06 0.05 0.06 -0.12 -0.01 -0.14 18 6 -0.08 0.00 -0.02 0.10 0.05 0.06 0.07 0.00 -0.01 19 1 -0.17 0.00 -0.06 0.28 0.05 0.14 0.12 0.00 0.02 20 6 0.06 -0.01 0.05 0.03 0.04 0.01 -0.04 0.00 -0.06 21 1 0.15 -0.01 0.11 -0.06 0.05 -0.06 -0.12 0.01 -0.14 22 6 -0.08 0.00 -0.02 -0.10 0.05 -0.06 0.07 0.00 -0.01 23 1 -0.17 0.00 -0.06 -0.28 0.05 -0.14 0.12 0.00 0.02 13 14 15 A A A Frequencies -- 471.0025 503.4011 560.7137 Red. masses -- 5.0041 2.2905 2.6665 Frc consts -- 0.6541 0.3420 0.4939 IR Inten -- 0.8690 0.6261 0.6413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.14 -0.01 -0.03 0.03 0.02 0.00 -0.01 2 6 0.13 -0.01 -0.14 0.01 -0.03 -0.03 0.02 0.00 -0.01 3 6 0.21 0.01 -0.06 0.07 0.03 0.04 -0.03 -0.01 -0.05 4 6 -0.21 0.01 0.06 -0.07 0.03 -0.04 -0.03 0.01 -0.05 5 1 -0.20 0.20 0.25 0.01 0.00 0.07 -0.37 0.01 -0.45 6 1 0.20 0.20 -0.25 -0.01 0.00 -0.07 -0.37 -0.01 -0.45 7 1 0.30 -0.17 -0.12 0.16 0.05 0.10 -0.18 0.00 -0.12 8 1 -0.30 -0.17 0.12 -0.16 0.05 -0.10 -0.18 0.00 -0.12 9 6 -0.18 -0.01 0.13 -0.04 -0.01 -0.01 0.17 -0.01 0.18 10 6 0.18 -0.01 -0.13 0.04 -0.01 0.01 0.17 0.01 0.18 11 8 -0.13 -0.03 0.11 0.00 -0.01 -0.01 -0.05 -0.01 -0.05 12 8 0.13 -0.03 -0.11 0.00 -0.01 0.01 -0.05 0.01 -0.05 13 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.02 0.00 0.04 14 1 0.00 -0.01 0.00 0.00 0.08 0.00 0.10 0.00 0.05 15 1 0.00 0.10 0.00 0.00 -0.20 0.00 -0.06 0.00 0.17 16 6 -0.04 0.02 -0.01 0.10 0.02 0.05 -0.04 0.01 -0.02 17 1 0.00 0.03 0.04 0.19 0.02 0.09 -0.09 0.01 -0.07 18 6 0.06 0.01 0.04 -0.17 0.02 -0.07 0.01 0.01 -0.01 19 1 0.19 0.00 0.10 -0.53 -0.01 -0.23 0.05 -0.01 0.02 20 6 0.04 0.02 0.01 -0.10 0.02 -0.05 -0.04 -0.01 -0.02 21 1 0.00 0.03 -0.04 -0.19 0.02 -0.09 -0.09 -0.01 -0.07 22 6 -0.06 0.01 -0.04 0.17 0.02 0.07 0.01 -0.01 -0.01 23 1 -0.19 0.00 -0.10 0.53 -0.01 0.23 0.05 0.01 0.02 16 17 18 A A A Frequencies -- 600.7302 713.4832 727.7666 Red. masses -- 6.5912 4.0609 4.0491 Frc consts -- 1.4014 1.2180 1.2636 IR Inten -- 0.0434 0.8657 0.9327 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.29 -0.04 0.01 0.00 -0.02 0.00 0.07 -0.09 2 6 -0.12 0.29 0.04 0.01 0.00 -0.02 0.00 0.07 0.09 3 6 -0.01 -0.28 0.16 0.05 -0.02 0.08 0.09 0.02 0.07 4 6 0.01 -0.28 -0.16 0.05 0.02 0.08 -0.09 0.02 -0.07 5 1 0.20 0.31 0.09 0.08 0.00 0.05 -0.27 0.08 -0.38 6 1 -0.20 0.31 -0.09 0.08 0.00 0.05 0.27 0.08 0.38 7 1 0.03 -0.25 0.18 0.26 0.01 0.20 0.29 0.05 0.19 8 1 -0.03 -0.25 -0.18 0.26 -0.01 0.20 -0.29 0.05 -0.19 9 6 -0.06 -0.02 -0.09 0.01 0.01 -0.01 0.21 -0.06 0.22 10 6 0.06 -0.02 0.09 0.00 -0.01 -0.01 -0.21 -0.06 -0.22 11 8 -0.14 -0.03 0.08 0.00 -0.01 0.01 0.04 -0.04 0.06 12 8 0.14 -0.03 -0.08 0.00 0.01 0.01 -0.04 -0.04 -0.06 13 6 0.00 0.01 0.00 -0.25 0.00 0.13 0.00 -0.04 0.00 14 1 0.00 0.06 0.00 0.01 0.00 0.16 0.00 -0.01 0.00 15 1 0.00 -0.05 0.00 -0.32 0.00 0.44 0.00 -0.03 0.00 16 6 0.02 0.00 0.02 -0.02 0.25 -0.01 -0.02 -0.02 0.03 17 1 -0.04 0.00 -0.04 0.00 0.21 -0.10 0.10 -0.03 0.05 18 6 -0.02 0.03 0.01 0.06 0.04 -0.15 -0.02 0.05 0.05 19 1 -0.06 0.03 -0.01 0.06 -0.15 0.01 -0.03 0.04 0.05 20 6 -0.02 0.00 -0.02 -0.02 -0.25 -0.01 0.02 -0.02 -0.03 21 1 0.04 0.00 0.04 0.00 -0.21 -0.10 -0.10 -0.03 -0.05 22 6 0.02 0.03 -0.01 0.06 -0.04 -0.15 0.02 0.05 -0.05 23 1 0.06 0.03 0.01 0.06 0.15 0.01 0.03 0.04 -0.05 19 20 21 A A A Frequencies -- 746.8798 767.5482 828.3306 Red. masses -- 6.1602 5.9627 1.2637 Frc consts -- 2.0246 2.0697 0.5109 IR Inten -- 0.0179 8.5954 51.3133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.06 0.09 0.14 -0.05 -0.04 0.00 0.03 2 6 0.06 -0.12 -0.06 -0.09 0.15 0.05 -0.04 0.00 0.03 3 6 -0.05 -0.10 0.07 0.02 0.20 -0.17 0.02 0.02 -0.05 4 6 0.05 -0.10 -0.07 -0.02 0.20 0.17 0.02 -0.02 -0.05 5 1 -0.04 -0.16 0.04 0.17 0.20 0.12 0.00 -0.02 0.05 6 1 0.04 -0.16 -0.04 -0.17 0.20 -0.12 0.00 0.02 0.05 7 1 0.01 -0.13 0.08 -0.18 0.25 -0.22 -0.17 0.01 -0.15 8 1 -0.01 -0.13 -0.08 0.18 0.25 0.22 -0.17 -0.01 -0.15 9 6 -0.02 0.10 -0.01 -0.07 -0.13 -0.08 -0.01 -0.02 0.01 10 6 0.02 0.10 0.01 0.07 -0.13 0.08 -0.01 0.02 0.01 11 8 -0.01 0.12 -0.01 0.00 -0.17 -0.02 0.00 0.03 0.00 12 8 0.01 0.12 0.01 0.00 -0.17 0.02 0.00 -0.03 0.00 13 6 0.00 -0.15 0.00 0.00 -0.10 0.00 -0.03 0.00 0.01 14 1 0.00 0.11 0.00 0.00 0.02 0.00 0.03 0.00 0.02 15 1 0.00 -0.14 0.00 0.00 -0.03 0.00 -0.04 0.00 0.08 16 6 -0.09 -0.14 0.14 -0.07 -0.08 0.07 0.03 0.03 0.00 17 1 -0.13 -0.22 -0.19 0.04 -0.13 -0.03 0.45 0.03 0.27 18 6 -0.10 0.22 0.22 -0.07 0.11 0.14 -0.04 -0.02 -0.01 19 1 -0.12 0.11 0.27 -0.06 0.04 0.19 0.36 0.02 0.16 20 6 0.09 -0.14 -0.14 0.07 -0.08 -0.07 0.03 -0.03 0.00 21 1 0.13 -0.22 0.19 -0.04 -0.13 0.03 0.45 -0.03 0.27 22 6 0.10 0.22 -0.22 0.07 0.11 -0.14 -0.04 0.02 -0.01 23 1 0.12 0.11 -0.27 0.06 0.04 -0.19 0.36 -0.02 0.16 22 23 24 A A A Frequencies -- 850.5474 869.4666 885.8306 Red. masses -- 1.2767 2.1586 1.1423 Frc consts -- 0.5442 0.9615 0.5281 IR Inten -- 18.9654 91.6201 11.5046 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.02 -0.01 0.14 -0.02 0.01 0.02 2 6 0.03 0.00 0.02 -0.02 0.01 0.14 0.02 0.01 -0.02 3 6 -0.01 -0.02 0.01 0.07 0.03 -0.07 -0.01 0.03 0.02 4 6 -0.01 0.02 0.01 0.07 -0.03 -0.07 0.01 0.03 -0.02 5 1 -0.15 0.01 -0.17 -0.41 -0.05 -0.35 -0.05 0.06 0.03 6 1 -0.15 -0.01 -0.17 -0.41 0.05 -0.35 0.05 0.06 -0.03 7 1 0.41 0.07 0.29 0.13 0.06 -0.02 0.05 0.11 0.10 8 1 0.41 -0.08 0.29 0.13 -0.05 -0.02 -0.05 0.11 -0.10 9 6 -0.01 0.00 -0.01 -0.05 -0.04 -0.06 0.00 -0.02 0.01 10 6 -0.01 0.00 -0.01 -0.05 0.04 -0.06 0.00 -0.02 -0.01 11 8 0.00 0.00 0.00 0.01 0.06 0.01 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 0.01 -0.06 0.01 0.00 -0.02 0.00 13 6 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.02 0.00 14 1 0.34 0.00 -0.06 -0.15 0.00 0.02 0.00 0.15 0.00 15 1 -0.11 0.00 0.26 0.04 0.00 -0.13 0.00 -0.24 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.03 -0.01 0.04 -0.01 0.01 17 1 0.03 -0.04 0.05 0.03 0.04 0.03 -0.54 -0.02 -0.33 18 6 -0.04 0.00 -0.01 0.05 -0.01 0.01 0.03 -0.01 0.00 19 1 0.24 0.06 0.09 -0.30 -0.06 -0.12 -0.11 0.01 -0.09 20 6 -0.01 0.06 0.00 -0.01 -0.03 -0.01 -0.04 -0.01 -0.01 21 1 0.03 0.04 0.05 0.03 -0.04 0.04 0.54 -0.02 0.33 22 6 -0.04 0.00 -0.01 0.05 0.01 0.01 -0.03 -0.01 0.00 23 1 0.24 -0.06 0.09 -0.30 0.06 -0.12 0.11 0.01 0.09 25 26 27 A A A Frequencies -- 898.2951 902.2632 937.1034 Red. masses -- 1.4695 2.0271 2.1215 Frc consts -- 0.6986 0.9723 1.0977 IR Inten -- 7.4790 10.2645 6.6187 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.01 0.12 0.01 -0.02 0.11 -0.03 -0.10 2 6 0.05 0.00 0.01 0.12 -0.01 -0.02 -0.11 -0.03 0.10 3 6 -0.02 0.00 0.03 -0.08 0.00 0.08 0.13 -0.02 -0.08 4 6 -0.02 0.00 0.03 -0.08 0.00 0.08 -0.13 -0.02 0.08 5 1 -0.14 0.02 -0.20 -0.18 0.06 -0.31 0.23 -0.28 -0.17 6 1 -0.14 -0.02 -0.20 -0.18 -0.06 -0.31 -0.23 -0.28 0.17 7 1 -0.02 -0.03 0.01 -0.29 -0.12 -0.11 0.09 -0.31 -0.27 8 1 -0.02 0.03 0.01 -0.29 0.12 -0.11 -0.09 -0.31 0.27 9 6 -0.03 0.02 -0.03 -0.06 0.05 -0.06 -0.01 0.04 0.01 10 6 -0.03 -0.02 -0.03 -0.06 -0.05 -0.06 0.01 0.04 -0.01 11 8 0.01 -0.02 0.01 0.02 -0.06 0.01 0.00 0.04 0.00 12 8 0.01 0.02 0.01 0.02 0.06 0.01 0.00 0.04 0.00 13 6 0.09 0.00 0.10 -0.04 0.00 -0.01 0.00 0.01 0.00 14 1 -0.38 0.00 0.05 0.13 0.00 0.00 0.00 0.17 0.00 15 1 0.20 0.00 -0.40 -0.08 0.00 0.18 0.00 -0.28 0.00 16 6 0.00 0.03 0.00 0.02 0.00 -0.01 0.02 0.00 0.01 17 1 -0.17 0.01 -0.14 0.33 0.01 0.18 -0.17 0.00 -0.09 18 6 -0.05 0.00 -0.04 0.03 -0.01 0.02 0.02 0.00 0.01 19 1 0.40 0.00 0.19 -0.19 0.00 -0.09 -0.09 -0.02 -0.03 20 6 0.00 -0.03 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.01 21 1 -0.17 -0.01 -0.14 0.33 -0.01 0.18 0.17 0.00 0.10 22 6 -0.05 0.00 -0.04 0.03 0.01 0.02 -0.02 0.00 -0.01 23 1 0.40 0.00 0.19 -0.19 0.00 -0.09 0.09 -0.02 0.03 28 29 30 A A A Frequencies -- 956.1710 978.0810 995.8506 Red. masses -- 1.5072 1.1840 1.5037 Frc consts -- 0.8119 0.6674 0.8786 IR Inten -- 3.4286 0.0020 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 -0.06 -0.10 0.00 -0.08 2 6 0.01 0.00 0.00 0.01 -0.01 0.06 0.10 0.00 0.08 3 6 0.00 0.00 0.01 -0.03 0.00 -0.05 0.01 0.00 0.03 4 6 0.00 0.00 -0.01 0.03 0.00 0.05 -0.01 0.00 -0.03 5 1 0.01 0.01 0.03 0.23 -0.06 0.18 0.36 0.04 0.47 6 1 -0.01 0.01 -0.03 -0.23 -0.06 -0.18 -0.36 0.04 -0.47 7 1 -0.09 -0.01 -0.05 0.46 0.05 0.25 -0.18 -0.02 -0.09 8 1 0.09 -0.01 0.05 -0.46 0.05 -0.25 0.18 -0.02 0.09 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.03 10 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 -0.03 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 0.27 0.00 15 1 0.00 0.23 0.00 0.00 0.37 0.00 0.00 -0.29 0.00 16 6 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 17 1 0.12 0.00 0.07 -0.07 0.00 -0.02 0.06 0.00 0.03 18 6 0.13 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.59 -0.04 -0.26 -0.01 0.01 -0.01 0.03 0.01 0.00 20 6 0.02 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 21 1 -0.12 0.00 -0.07 0.07 0.00 0.02 -0.06 0.00 -0.03 22 6 -0.13 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.59 -0.04 0.26 0.01 0.01 0.01 -0.03 0.01 0.00 31 32 33 A A A Frequencies -- 1002.4089 1032.7413 1041.2394 Red. masses -- 1.5545 1.3382 1.4536 Frc consts -- 0.9203 0.8409 0.9285 IR Inten -- 12.7588 0.4128 26.3863 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 0.01 0.00 0.01 0.01 0.00 -0.01 2 6 0.02 -0.01 -0.04 -0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 -0.05 0.00 -0.03 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 4 6 -0.05 0.00 -0.03 0.03 -0.01 0.04 -0.01 0.00 -0.01 5 1 0.05 0.07 0.07 -0.03 -0.01 -0.05 0.00 0.03 0.02 6 1 0.05 -0.07 0.07 0.03 -0.01 0.05 0.00 -0.03 0.02 7 1 0.27 0.19 0.27 0.25 0.07 0.17 0.00 0.02 0.01 8 1 0.27 -0.19 0.27 -0.25 0.07 -0.17 0.00 -0.02 0.01 9 6 0.00 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.01 10 6 0.00 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.01 11 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 0.00 0.10 0.00 0.07 0.00 0.11 0.00 -0.10 14 1 -0.30 0.00 0.06 0.00 0.66 0.00 0.13 0.00 -0.08 15 1 0.14 0.00 -0.28 0.00 -0.24 0.00 0.07 0.00 -0.04 16 6 -0.07 -0.01 -0.05 -0.04 -0.08 -0.02 -0.03 0.07 0.02 17 1 0.38 -0.02 0.18 0.14 -0.04 0.17 -0.26 0.24 0.50 18 6 0.04 -0.01 0.00 0.03 0.01 -0.01 0.01 -0.03 -0.02 19 1 -0.11 -0.01 -0.08 0.02 0.22 -0.19 -0.06 -0.25 0.14 20 6 -0.07 0.01 -0.05 0.04 -0.08 0.02 -0.03 -0.07 0.02 21 1 0.37 0.02 0.18 -0.15 -0.04 -0.17 -0.26 -0.24 0.50 22 6 0.04 0.01 0.00 -0.03 0.01 0.01 0.01 0.03 -0.02 23 1 -0.11 0.01 -0.08 -0.02 0.22 0.19 -0.06 0.25 0.13 34 35 36 A A A Frequencies -- 1060.8172 1096.1022 1113.2517 Red. masses -- 1.5037 1.5225 1.0222 Frc consts -- 0.9970 1.0777 0.7464 IR Inten -- 10.9971 117.5914 0.8454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 0.01 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.05 -0.01 -0.04 0.00 0.00 0.00 3 6 0.03 0.01 0.02 0.06 0.03 -0.04 0.00 0.00 0.00 4 6 -0.03 0.01 -0.02 0.06 -0.03 -0.04 0.00 0.00 0.00 5 1 0.03 -0.02 0.01 -0.18 0.42 0.13 0.00 0.01 0.00 6 1 -0.03 -0.02 -0.01 -0.18 -0.42 0.13 0.00 0.01 0.00 7 1 -0.19 -0.04 -0.13 -0.20 0.42 0.10 -0.04 -0.01 -0.03 8 1 0.19 -0.04 0.13 -0.20 -0.42 0.10 0.04 -0.01 0.03 9 6 0.00 0.00 0.02 -0.09 0.00 0.06 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 -0.09 0.00 0.06 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.08 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 14 1 0.00 0.11 0.00 0.03 0.00 -0.01 0.00 -0.37 0.00 15 1 0.00 0.76 0.00 -0.04 0.00 0.09 0.00 -0.25 0.00 16 6 0.07 -0.10 0.03 0.03 0.00 0.01 -0.01 -0.01 0.01 17 1 -0.09 -0.08 -0.01 -0.10 0.00 -0.07 -0.29 0.17 0.47 18 6 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 19 1 0.11 0.27 -0.16 0.02 0.04 -0.02 0.05 0.22 -0.13 20 6 -0.07 -0.10 -0.03 0.03 0.00 0.01 0.01 -0.01 -0.01 21 1 0.09 -0.08 0.01 -0.10 0.00 -0.08 0.29 0.17 -0.47 22 6 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 23 1 -0.11 0.27 0.16 0.02 -0.04 -0.02 -0.05 0.22 0.13 37 38 39 A A A Frequencies -- 1120.0253 1177.9490 1210.6231 Red. masses -- 1.0305 1.0287 2.2109 Frc consts -- 0.7617 0.8410 1.9091 IR Inten -- 0.8627 2.6332 1.6674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.05 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.00 0.05 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.04 0.00 -0.05 5 1 -0.01 0.02 0.01 -0.20 0.42 0.19 0.19 -0.33 -0.16 6 1 -0.01 -0.02 0.01 -0.20 -0.42 0.19 -0.19 -0.33 0.16 7 1 0.00 0.02 0.01 0.20 -0.41 -0.17 -0.28 0.41 0.16 8 1 0.00 -0.02 0.01 0.20 0.41 -0.17 0.28 0.41 -0.16 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.16 0.00 0.15 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.16 0.00 -0.15 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 13 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 14 1 0.07 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 15 1 0.01 0.00 -0.01 0.02 0.00 -0.06 0.00 -0.07 0.00 16 6 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 17 1 0.19 -0.12 -0.28 0.05 0.00 0.00 0.03 0.00 0.02 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.12 -0.49 0.34 0.00 0.03 -0.01 0.00 -0.02 0.01 20 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 21 1 0.19 0.12 -0.28 0.05 0.00 0.00 -0.03 0.00 -0.02 22 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.12 0.49 0.34 0.00 -0.03 -0.01 0.00 -0.02 -0.01 40 41 42 A A A Frequencies -- 1211.6912 1231.6424 1243.6426 Red. masses -- 2.6398 2.7573 1.3078 Frc consts -- 2.2835 2.4644 1.1917 IR Inten -- 1.1373 15.1846 1.3824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 5 1 0.04 -0.08 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 6 1 0.04 0.08 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 7 1 -0.02 0.06 0.03 0.02 0.03 0.02 0.00 -0.05 -0.02 8 1 -0.02 -0.06 0.03 -0.02 0.03 -0.02 0.00 -0.05 0.02 9 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.14 0.00 -0.14 0.00 0.32 0.00 0.00 0.06 0.00 14 1 0.29 0.00 -0.10 0.00 -0.61 0.00 0.00 -0.38 0.00 15 1 0.11 0.00 -0.17 0.00 -0.42 0.00 0.00 -0.27 0.00 16 6 -0.07 0.18 0.03 0.06 -0.12 -0.08 -0.05 0.04 0.06 17 1 0.27 0.02 -0.34 0.12 -0.10 -0.03 0.20 -0.11 -0.30 18 6 -0.03 0.08 0.09 -0.02 0.04 0.04 -0.01 -0.06 0.03 19 1 0.01 0.38 -0.11 -0.07 -0.25 0.23 0.10 0.39 -0.27 20 6 -0.07 -0.18 0.03 -0.06 -0.12 0.08 0.05 0.04 -0.06 21 1 0.27 -0.02 -0.34 -0.12 -0.10 0.03 -0.20 -0.11 0.30 22 6 -0.03 -0.08 0.09 0.02 0.04 -0.04 0.01 -0.06 -0.03 23 1 0.01 -0.38 -0.11 0.07 -0.25 -0.23 -0.10 0.39 0.27 43 44 45 A A A Frequencies -- 1273.3672 1297.1501 1306.3977 Red. masses -- 1.1718 2.1049 1.6314 Frc consts -- 1.1194 2.0867 1.6404 IR Inten -- 73.8111 1.4501 37.1652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 -0.08 -0.08 0.06 -0.06 -0.05 2 6 0.00 0.00 0.00 -0.09 -0.08 0.08 -0.06 -0.06 0.05 3 6 -0.01 0.01 0.00 -0.08 0.07 0.08 0.07 -0.07 -0.07 4 6 -0.01 -0.01 0.00 0.08 0.07 -0.08 -0.07 -0.07 0.07 5 1 0.02 -0.03 -0.01 -0.19 0.45 0.17 -0.18 0.41 0.17 6 1 0.02 0.03 -0.01 0.19 0.45 -0.17 0.18 0.41 -0.17 7 1 0.02 0.01 0.01 0.13 -0.38 -0.13 -0.18 0.43 0.15 8 1 0.02 -0.01 0.01 -0.13 -0.38 0.13 0.18 0.43 -0.15 9 6 -0.01 0.00 0.01 -0.07 0.00 0.06 0.01 0.01 -0.01 10 6 -0.01 0.00 0.01 0.07 0.00 -0.06 -0.01 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 13 6 -0.09 0.00 0.06 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 0.73 0.00 0.07 0.00 0.02 0.00 0.00 -0.01 0.00 15 1 0.16 0.00 -0.64 0.00 -0.02 0.00 0.00 0.01 0.00 16 6 0.02 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 17 1 -0.05 0.03 0.02 0.01 0.01 0.04 -0.01 0.00 -0.03 18 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 0.01 -0.01 -0.04 0.02 0.00 0.03 -0.02 20 6 0.02 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 21 1 -0.05 -0.03 0.02 -0.01 0.01 -0.04 0.01 0.00 0.03 22 6 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.02 0.01 0.01 -0.04 -0.02 0.00 0.03 0.02 46 47 48 A A A Frequencies -- 1317.1140 1330.7317 1442.5601 Red. masses -- 2.4771 4.8289 4.9326 Frc consts -- 2.5318 5.0382 6.0478 IR Inten -- 69.5576 298.5608 2.0168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.05 -0.04 -0.01 0.03 0.00 0.00 0.00 2 6 -0.05 0.02 0.05 -0.04 0.01 0.03 0.00 0.00 0.00 3 6 -0.02 -0.07 0.06 -0.12 0.07 0.01 0.02 -0.04 0.00 4 6 -0.02 0.07 0.06 -0.12 -0.07 0.01 0.02 0.04 0.00 5 1 -0.20 0.31 0.16 -0.14 0.26 0.15 0.01 -0.01 -0.01 6 1 -0.20 -0.31 0.16 -0.14 -0.26 0.15 0.01 0.01 -0.01 7 1 -0.32 0.34 0.14 0.13 0.19 0.21 -0.01 -0.02 0.00 8 1 -0.32 -0.34 0.14 0.13 -0.19 0.21 -0.01 0.02 0.00 9 6 0.14 -0.01 -0.14 0.14 0.01 -0.09 -0.01 0.00 0.01 10 6 0.14 0.01 -0.14 0.14 -0.01 -0.09 -0.01 0.00 0.01 11 8 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.04 14 1 0.18 0.00 0.01 -0.24 0.00 -0.03 -0.13 0.00 0.00 15 1 0.05 0.00 -0.15 -0.05 0.00 0.19 0.00 0.00 0.04 16 6 -0.06 -0.03 0.04 0.15 0.11 -0.16 0.08 -0.02 -0.19 17 1 0.06 -0.04 0.07 -0.13 0.14 -0.16 -0.15 0.20 0.33 18 6 0.02 0.06 -0.05 -0.08 -0.17 0.17 -0.04 0.34 0.11 19 1 0.02 0.01 -0.02 -0.05 -0.01 0.07 -0.15 -0.06 0.35 20 6 -0.06 0.03 0.04 0.15 -0.11 -0.16 0.08 0.02 -0.19 21 1 0.06 0.04 0.07 -0.13 -0.14 -0.16 -0.15 -0.20 0.33 22 6 0.02 -0.06 -0.05 -0.08 0.17 0.17 -0.05 -0.34 0.11 23 1 0.02 -0.01 -0.02 -0.05 0.01 0.07 -0.15 0.06 0.35 49 50 51 A A A Frequencies -- 1504.1486 1559.4334 1772.3411 Red. masses -- 6.2531 10.3539 12.5153 Frc consts -- 8.3354 14.8350 23.1625 IR Inten -- 17.1179 72.4728 808.4706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.01 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.04 0.01 3 6 0.02 0.00 0.01 -0.11 0.59 0.04 0.01 -0.04 -0.02 4 6 -0.02 0.00 -0.01 -0.11 -0.59 0.04 -0.01 -0.04 0.02 5 1 0.00 0.00 0.00 -0.02 0.07 0.04 -0.07 0.08 0.07 6 1 0.00 0.00 0.00 -0.02 -0.07 0.04 0.07 0.08 -0.07 7 1 -0.06 -0.01 -0.04 0.20 0.05 -0.11 -0.04 0.08 0.07 8 1 0.06 -0.01 0.04 0.20 -0.05 -0.11 0.04 0.08 -0.07 9 6 0.00 0.00 0.00 0.08 0.02 -0.04 0.04 0.57 0.01 10 6 0.00 0.00 0.00 0.08 -0.02 -0.04 -0.04 0.57 -0.01 11 8 0.00 0.00 0.00 0.01 -0.04 -0.01 0.02 -0.38 0.01 12 8 0.00 0.00 0.00 0.01 0.04 -0.01 -0.02 -0.38 -0.01 13 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 -0.35 0.00 0.08 0.00 0.01 0.00 0.00 0.00 15 1 0.00 -0.16 0.00 0.00 0.00 0.02 0.00 0.01 0.00 16 6 -0.13 -0.09 0.28 -0.01 -0.06 0.12 0.01 0.00 0.00 17 1 0.05 -0.19 0.00 -0.08 -0.05 0.02 -0.03 -0.01 0.00 18 6 0.13 0.13 -0.32 0.04 0.17 -0.10 0.00 0.00 0.00 19 1 0.00 -0.37 0.07 0.01 0.00 0.02 0.00 0.01 -0.01 20 6 0.13 -0.09 -0.28 -0.01 0.06 0.12 -0.01 0.00 0.00 21 1 -0.05 -0.19 0.00 -0.08 0.05 0.02 0.03 -0.01 0.00 22 6 -0.13 0.13 0.32 0.04 -0.17 -0.10 0.00 0.00 0.00 23 1 0.00 -0.37 -0.07 0.01 0.00 0.02 0.00 0.01 0.01 52 53 54 A A A Frequencies -- 1784.4216 1796.3076 2668.0656 Red. masses -- 12.0008 10.3372 1.0825 Frc consts -- 22.5142 19.6524 4.5400 IR Inten -- 67.1524 24.3854 73.1171 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.27 -0.04 -0.04 0.59 0.04 0.00 0.00 0.00 2 6 0.04 0.27 -0.04 -0.04 -0.59 0.04 0.00 0.00 0.00 3 6 -0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 -0.02 -0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.12 0.03 0.12 0.19 0.15 -0.16 0.00 0.00 0.00 6 1 -0.12 -0.03 0.12 0.19 -0.15 -0.16 0.00 0.00 0.00 7 1 0.03 -0.08 -0.03 0.00 -0.01 0.00 0.01 0.01 -0.02 8 1 0.03 0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.02 9 6 0.02 0.52 0.02 0.04 0.18 -0.01 0.00 0.00 0.00 10 6 0.02 -0.52 0.02 0.03 -0.18 -0.01 0.00 0.00 0.00 11 8 -0.02 0.33 -0.01 0.00 0.16 -0.01 0.00 0.00 0.00 12 8 -0.02 -0.33 -0.01 0.00 -0.16 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.06 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.55 15 1 0.01 0.00 0.01 0.00 0.00 0.00 0.80 0.00 0.21 16 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2726.1972 2732.1498 2734.9355 Red. masses -- 1.0702 1.0700 1.0716 Frc consts -- 4.6862 4.7057 4.7225 IR Inten -- 43.8018 88.7543 144.5036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 0.00 0.00 3 6 0.02 0.03 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 4 6 -0.02 0.03 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 5 1 0.00 0.00 0.00 0.44 0.39 -0.39 -0.04 -0.04 0.04 6 1 0.00 0.00 0.00 -0.44 0.39 0.39 -0.04 0.04 0.04 7 1 -0.28 -0.35 0.53 0.00 0.00 0.00 -0.27 -0.34 0.52 8 1 0.28 -0.35 -0.54 0.00 0.00 0.00 -0.27 0.34 0.52 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.04 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.01 0.08 -0.02 0.00 0.00 0.00 0.02 0.11 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.01 0.08 0.02 0.00 0.00 0.00 0.02 -0.11 -0.03 22 6 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 -0.01 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2746.0503 2751.6934 2754.2195 Red. masses -- 1.0786 1.0533 1.0760 Frc consts -- 4.7923 4.6991 4.8090 IR Inten -- 195.2908 99.5192 129.4367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.44 0.38 -0.38 0.05 0.04 -0.04 0.00 0.00 0.00 6 1 0.44 -0.38 -0.38 0.05 -0.04 -0.04 0.00 0.00 0.00 7 1 -0.02 -0.02 0.03 -0.05 -0.07 0.10 0.03 0.04 -0.07 8 1 -0.02 0.02 0.03 -0.05 0.07 0.10 -0.03 0.04 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.01 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.00 0.00 -0.11 -0.03 0.00 0.80 0.00 0.00 0.00 15 1 0.07 0.00 0.02 -0.51 0.00 -0.17 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.02 17 1 0.01 0.04 -0.01 0.01 0.08 -0.02 0.11 0.66 -0.19 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.01 0.01 0.01 -0.02 0.03 0.05 0.03 -0.05 -0.06 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 -0.02 21 1 0.01 -0.04 -0.01 0.01 -0.08 -0.02 -0.11 0.66 0.19 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.01 -0.01 0.01 -0.02 -0.03 0.05 -0.03 -0.05 0.07 61 62 63 A A A Frequencies -- 2758.7731 2770.5407 2780.7145 Red. masses -- 1.0775 1.0752 1.0859 Frc consts -- 4.8316 4.8626 4.9472 IR Inten -- 100.5740 89.4899 95.9714 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.02 6 1 -0.02 0.02 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.02 7 1 0.05 0.06 -0.09 0.00 0.00 -0.01 0.02 0.03 -0.04 8 1 0.05 -0.06 -0.09 0.00 0.00 0.01 0.02 -0.03 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 14 1 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.08 15 1 0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.02 16 6 -0.01 -0.05 0.02 0.00 0.01 0.00 0.00 -0.02 0.00 17 1 0.10 0.63 -0.18 -0.01 -0.09 0.03 0.03 0.19 -0.05 18 6 -0.01 0.01 0.01 -0.02 0.03 0.04 0.02 -0.03 -0.04 19 1 0.08 -0.12 -0.16 0.26 -0.40 -0.51 -0.24 0.39 0.49 20 6 -0.01 0.05 0.02 0.00 0.01 0.00 0.00 0.02 0.00 21 1 0.10 -0.63 -0.18 0.01 -0.09 -0.03 0.03 -0.19 -0.05 22 6 -0.01 -0.01 0.01 0.02 0.03 -0.04 0.02 0.03 -0.04 23 1 0.08 0.12 -0.16 -0.26 -0.40 0.51 -0.24 -0.39 0.49 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1698.820241723.094132643.61514 X 0.99933 -0.00132 -0.03659 Y 0.00132 1.00000 0.00002 Z 0.03659 -0.00007 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05098 0.05027 0.03276 Rotational constants (GHZ): 1.06235 1.04738 0.68268 1 imaginary frequencies ignored. Zero-point vibrational energy 444260.3 (Joules/Mol) 106.18077 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.41 112.59 179.59 193.88 195.09 (Kelvin) 368.70 377.88 559.40 605.00 617.37 631.28 677.67 724.28 806.74 864.32 1026.54 1047.09 1074.59 1104.33 1191.78 1223.75 1250.97 1274.51 1292.44 1298.15 1348.28 1375.72 1407.24 1432.81 1442.24 1485.88 1498.11 1526.28 1577.04 1601.72 1611.46 1694.80 1741.81 1743.35 1772.06 1789.32 1832.09 1866.31 1879.61 1895.03 1914.62 2075.52 2164.13 2243.67 2550.00 2567.38 2584.48 3838.75 3922.38 3930.95 3934.96 3950.95 3959.07 3962.70 3969.25 3986.19 4000.82 Zero-point correction= 0.169210 (Hartree/Particle) Thermal correction to Energy= 0.179857 Thermal correction to Enthalpy= 0.180801 Thermal correction to Gibbs Free Energy= 0.132591 Sum of electronic and zero-point Energies= 0.216870 Sum of electronic and thermal Energies= 0.227517 Sum of electronic and thermal Enthalpies= 0.228461 Sum of electronic and thermal Free Energies= 0.180251 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.862 41.704 101.467 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.427 Vibrational 111.084 35.742 29.670 Vibration 1 0.597 1.972 4.388 Vibration 2 0.600 1.964 3.934 Vibration 3 0.610 1.928 3.024 Vibration 4 0.613 1.919 2.877 Vibration 5 0.613 1.918 2.865 Vibration 6 0.666 1.752 1.687 Vibration 7 0.670 1.741 1.644 Vibration 8 0.757 1.494 1.005 Vibration 9 0.783 1.426 0.890 Vibration 10 0.790 1.407 0.862 Vibration 11 0.799 1.386 0.831 Vibration 12 0.828 1.314 0.735 Vibration 13 0.859 1.242 0.650 Vibration 14 0.916 1.116 0.522 Vibration 15 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.102954D-60 -60.987355 -140.428574 Total V=0 0.697585D+17 16.843597 38.783815 Vib (Bot) 0.114535D-74 -74.941062 -172.558173 Vib (Bot) 1 0.332213D+01 0.521417 1.200608 Vib (Bot) 2 0.263254D+01 0.420374 0.967948 Vib (Bot) 3 0.163532D+01 0.213603 0.491838 Vib (Bot) 4 0.151102D+01 0.179271 0.412786 Vib (Bot) 5 0.150134D+01 0.176480 0.406360 Vib (Bot) 6 0.759344D+00 -0.119562 -0.275301 Vib (Bot) 7 0.738563D+00 -0.131613 -0.303049 Vib (Bot) 8 0.462152D+00 -0.335215 -0.771862 Vib (Bot) 9 0.417421D+00 -0.379425 -0.873659 Vib (Bot) 10 0.406350D+00 -0.391100 -0.900541 Vib (Bot) 11 0.394386D+00 -0.404079 -0.930426 Vib (Bot) 12 0.357815D+00 -0.446342 -1.027739 Vib (Bot) 13 0.325499D+00 -0.487451 -1.122397 Vib (Bot) 14 0.276994D+00 -0.557529 -1.283759 Vib (Bot) 15 0.248377D+00 -0.604888 -1.392807 Vib (V=0) 0.776049D+03 2.889889 6.654216 Vib (V=0) 1 0.385955D+01 0.586537 1.350551 Vib (V=0) 2 0.317960D+01 0.502372 1.156755 Vib (V=0) 3 0.221005D+01 0.344402 0.793015 Vib (V=0) 4 0.209160D+01 0.320478 0.737929 Vib (V=0) 5 0.208241D+01 0.318567 0.733527 Vib (V=0) 6 0.140918D+01 0.148966 0.343006 Vib (V=0) 7 0.139189D+01 0.143606 0.330665 Vib (V=0) 8 0.118087D+01 0.072202 0.166252 Vib (V=0) 9 0.115134D+01 0.061203 0.140924 Vib (V=0) 10 0.114430D+01 0.058539 0.134791 Vib (V=0) 11 0.113682D+01 0.055692 0.128235 Vib (V=0) 12 0.111484D+01 0.047214 0.108713 Vib (V=0) 13 0.109661D+01 0.040054 0.092228 Vib (V=0) 14 0.107160D+01 0.030032 0.069152 Vib (V=0) 15 0.105829D+01 0.024606 0.056657 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.995804D+06 5.998174 13.811305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000289 0.000000621 -0.000000985 2 6 -0.000000370 -0.000001312 0.000001624 3 6 0.000016365 0.000018943 0.000018452 4 6 0.000014477 -0.000023058 0.000007489 5 1 0.000000091 -0.000000009 -0.000000009 6 1 0.000000324 -0.000000265 0.000000102 7 1 0.000001540 0.000002079 0.000001344 8 1 -0.000004394 0.000001379 -0.000004109 9 6 -0.000000413 -0.000001224 -0.000000113 10 6 -0.000010810 0.000001764 -0.000004758 11 8 0.000000223 -0.000001085 0.000000352 12 8 0.000000177 0.000001052 0.000000095 13 6 0.000009546 -0.000003953 -0.000000964 14 1 0.000000593 -0.000000730 0.000000648 15 1 0.000000210 -0.000000377 0.000000634 16 6 -0.000015721 0.000001321 -0.000026866 17 1 0.000006385 0.000001638 0.000002191 18 6 -0.000006925 -0.000015631 0.000012097 19 1 0.000000523 0.000000051 0.000000080 20 6 -0.000010666 -0.000001595 -0.000021756 21 1 -0.000000104 -0.000000200 0.000000180 22 6 -0.000001811 0.000020175 0.000013966 23 1 0.000000469 0.000000416 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026866 RMS 0.000008277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016577 RMS 0.000003163 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 --- -0.07833 0.00177 0.00212 0.00409 0.00630 Eigenvalues --- 0.01035 0.01038 0.01403 0.01539 0.01601 Eigenvalues --- 0.02059 0.02160 0.02387 0.02658 0.02997 Eigenvalues --- 0.03037 0.03111 0.03127 0.03462 0.03501 Eigenvalues --- 0.03531 0.03840 0.04581 0.04789 0.04982 Eigenvalues --- 0.05393 0.06231 0.06498 0.07247 0.07856 Eigenvalues --- 0.09173 0.09454 0.10174 0.10335 0.11350 Eigenvalues --- 0.13046 0.13433 0.13736 0.14598 0.16645 Eigenvalues --- 0.22423 0.24763 0.25326 0.25414 0.25940 Eigenvalues --- 0.26243 0.26793 0.26997 0.27149 0.27637 Eigenvalues --- 0.28935 0.30400 0.31880 0.33408 0.35885 Eigenvalues --- 0.36465 0.39272 0.40731 0.46766 0.56614 Eigenvalues --- 0.71556 0.87300 0.87580 Eigenvalue 1 is -7.83D-02 should be greater than 0.000000 Eigenvector: R12 R9 R6 R24 R20 1 -0.59371 -0.59355 0.16123 0.15041 0.15038 R22 D16 D14 D69 D60 1 -0.14922 -0.11532 0.11526 -0.11036 0.11035 Angle between quadratic step and forces= 66.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016483 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52017 0.00000 0.00000 0.00000 0.00000 2.52017 R2 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R3 2.83476 0.00000 0.00000 0.00001 0.00001 2.83477 R4 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R5 2.83478 0.00000 0.00000 -0.00001 -0.00001 2.83477 R6 2.63854 0.00002 0.00000 0.00009 0.00009 2.63864 R7 2.06682 0.00000 0.00000 0.00001 0.00001 2.06683 R8 2.81168 0.00000 0.00000 0.00005 0.00005 2.81172 R9 4.02542 -0.00001 0.00000 -0.00058 -0.00058 4.02484 R10 2.06685 0.00000 0.00000 -0.00001 -0.00001 2.06683 R11 2.81177 0.00000 0.00000 -0.00005 -0.00005 2.81172 R12 4.02473 -0.00001 0.00000 0.00012 0.00012 4.02484 R13 2.29495 0.00000 0.00000 0.00001 0.00001 2.29496 R14 2.29496 0.00000 0.00000 0.00000 0.00000 2.29496 R15 2.07628 0.00000 0.00000 0.00000 0.00000 2.07627 R16 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 R17 2.87582 0.00001 0.00000 0.00003 0.00003 2.87585 R18 2.87587 0.00000 0.00000 -0.00002 -0.00002 2.87585 R19 2.03566 0.00000 0.00000 0.00001 0.00001 2.03567 R20 2.66292 0.00001 0.00000 0.00010 0.00010 2.66302 R21 2.03552 0.00000 0.00000 0.00000 0.00000 2.03553 R22 2.66658 -0.00001 0.00000 -0.00009 -0.00009 2.66649 R23 2.03567 0.00000 0.00000 0.00000 0.00000 2.03567 R24 2.66295 0.00002 0.00000 0.00007 0.00007 2.66302 R25 2.03552 0.00000 0.00000 0.00000 0.00000 2.03553 A1 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 A2 2.13180 0.00000 0.00000 0.00000 0.00000 2.13180 A3 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 A4 2.14897 0.00000 0.00000 0.00000 0.00000 2.14897 A5 2.13180 0.00000 0.00000 0.00000 0.00000 2.13180 A6 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 A7 2.09677 0.00000 0.00000 0.00001 0.00001 2.09678 A8 2.11226 0.00000 0.00000 -0.00006 -0.00006 2.11219 A9 1.78824 0.00000 0.00000 0.00006 0.00006 1.78830 A10 1.99960 0.00000 0.00000 -0.00003 -0.00003 1.99958 A11 1.56849 0.00000 0.00000 -0.00012 -0.00012 1.56837 A12 1.70836 0.00001 0.00000 0.00025 0.00025 1.70861 A13 2.09678 0.00000 0.00000 0.00001 0.00001 2.09678 A14 2.11217 0.00000 0.00000 0.00003 0.00003 2.11219 A15 1.78836 0.00000 0.00000 -0.00006 -0.00006 1.78830 A16 1.99955 0.00000 0.00000 0.00003 0.00003 1.99958 A17 1.56834 0.00000 0.00000 0.00003 0.00003 1.56837 A18 1.70872 0.00000 0.00000 -0.00011 -0.00011 1.70861 A19 2.03760 0.00000 0.00000 0.00000 0.00000 2.03760 A20 2.10842 0.00000 0.00000 -0.00001 -0.00001 2.10841 A21 2.13711 0.00000 0.00000 0.00001 0.00001 2.13713 A22 2.03758 0.00000 0.00000 0.00002 0.00002 2.03760 A23 2.10840 0.00000 0.00000 0.00001 0.00001 2.10841 A24 2.13715 0.00000 0.00000 -0.00003 -0.00003 2.13713 A25 1.84676 0.00000 0.00000 0.00000 0.00000 1.84676 A26 2.01900 0.00000 0.00000 0.00000 0.00000 2.01900 A27 2.01900 0.00000 0.00000 0.00000 0.00000 2.01900 A28 1.92496 0.00000 0.00000 0.00000 0.00000 1.92497 A29 1.92495 0.00000 0.00000 0.00002 0.00002 1.92497 A30 1.72898 0.00000 0.00000 -0.00001 -0.00001 1.72897 A31 1.57973 0.00000 0.00000 0.00016 0.00016 1.57989 A32 1.75273 0.00000 0.00000 0.00012 0.00012 1.75285 A33 1.70411 0.00000 0.00000 -0.00004 -0.00004 1.70406 A34 2.14108 0.00000 0.00000 -0.00005 -0.00005 2.14103 A35 1.87145 0.00000 0.00000 -0.00002 -0.00002 1.87143 A36 2.20330 0.00000 0.00000 -0.00003 -0.00003 2.20327 A37 2.19205 0.00000 0.00000 -0.00002 -0.00002 2.19204 A38 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A39 2.18966 0.00000 0.00000 0.00002 0.00002 2.18968 A40 1.58000 0.00000 0.00000 -0.00011 -0.00011 1.57989 A41 1.75291 0.00000 0.00000 -0.00006 -0.00006 1.75285 A42 1.70407 0.00000 0.00000 -0.00001 -0.00001 1.70406 A43 2.14100 0.00000 0.00000 0.00003 0.00003 2.14103 A44 1.87142 0.00000 0.00000 0.00001 0.00001 1.87143 A45 2.20325 0.00000 0.00000 0.00003 0.00003 2.20327 A46 1.89748 0.00000 0.00000 0.00001 0.00001 1.89749 A47 2.18968 0.00000 0.00000 0.00001 0.00001 2.18968 A48 2.19205 0.00000 0.00000 -0.00001 -0.00001 2.19204 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13273 0.00000 0.00000 0.00001 0.00001 -3.13272 D3 3.13273 0.00000 0.00000 0.00000 0.00000 3.13272 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.05998 0.00000 0.00000 0.00003 0.00003 0.06001 D6 -3.07096 0.00000 0.00000 0.00002 0.00002 -3.07094 D7 -3.08979 0.00000 0.00000 0.00002 0.00002 -3.08976 D8 0.06246 0.00000 0.00000 0.00002 0.00002 0.06247 D9 -0.05985 0.00000 0.00000 -0.00016 -0.00016 -0.06001 D10 3.07108 0.00000 0.00000 -0.00014 -0.00014 3.07094 D11 3.08991 0.00000 0.00000 -0.00014 -0.00014 3.08976 D12 -0.06234 0.00000 0.00000 -0.00013 -0.00013 -0.06247 D13 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D14 -2.71420 0.00000 0.00000 -0.00004 -0.00004 -2.71423 D15 1.69641 0.00000 0.00000 0.00014 0.00014 1.69654 D16 2.71431 0.00000 0.00000 -0.00008 -0.00008 2.71423 D17 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D18 -1.87233 0.00000 0.00000 -0.00008 -0.00008 -1.87241 D19 -1.69679 0.00000 0.00000 0.00025 0.00025 -1.69654 D20 1.87234 0.00000 0.00000 0.00007 0.00007 1.87241 D21 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D22 0.05901 0.00000 0.00000 0.00028 0.00028 0.05929 D23 -3.07173 0.00000 0.00000 0.00026 0.00026 -3.07147 D24 2.79569 0.00000 0.00000 0.00008 0.00008 2.79577 D25 -0.33506 0.00000 0.00000 0.00006 0.00006 -0.33499 D26 -1.85594 0.00000 0.00000 0.00005 0.00005 -1.85588 D27 1.29651 0.00000 0.00000 0.00004 0.00004 1.29654 D28 0.67453 0.00000 0.00000 -0.00025 -0.00025 0.67428 D29 2.82840 0.00000 0.00000 -0.00025 -0.00025 2.82815 D30 -1.20096 0.00000 0.00000 -0.00026 -0.00026 -1.20122 D31 -1.43571 0.00000 0.00000 -0.00024 -0.00024 -1.43595 D32 0.71817 0.00000 0.00000 -0.00024 -0.00024 0.71793 D33 2.97199 0.00000 0.00000 -0.00024 -0.00024 2.97174 D34 2.84386 0.00000 0.00000 -0.00021 -0.00021 2.84365 D35 -1.28545 0.00000 0.00000 -0.00021 -0.00021 -1.28566 D36 0.96837 0.00000 0.00000 -0.00021 -0.00021 0.96816 D37 -0.05939 0.00000 0.00000 0.00010 0.00010 -0.05929 D38 3.07137 0.00000 0.00000 0.00011 0.00011 3.07147 D39 -2.79570 0.00000 0.00000 -0.00006 -0.00006 -2.79577 D40 0.33505 0.00000 0.00000 -0.00006 -0.00006 0.33499 D41 1.85593 0.00000 0.00000 -0.00005 -0.00005 1.85588 D42 -1.29650 0.00000 0.00000 -0.00004 -0.00004 -1.29654 D43 -0.67403 0.00000 0.00000 -0.00025 -0.00025 -0.67428 D44 -2.82791 0.00000 0.00000 -0.00024 -0.00024 -2.82815 D45 1.20147 0.00000 0.00000 -0.00025 -0.00025 1.20122 D46 1.43619 0.00000 0.00000 -0.00024 -0.00024 1.43595 D47 -0.71769 0.00000 0.00000 -0.00024 -0.00024 -0.71793 D48 -2.97150 0.00000 0.00000 -0.00024 -0.00024 -2.97174 D49 -2.84344 0.00000 0.00000 -0.00022 -0.00022 -2.84365 D50 1.28587 0.00000 0.00000 -0.00021 -0.00021 1.28566 D51 -0.96794 0.00000 0.00000 -0.00022 -0.00022 -0.96816 D52 0.94903 0.00000 0.00000 0.00000 0.00000 0.94903 D53 -0.84428 0.00000 0.00000 -0.00025 -0.00025 -0.84453 D54 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 D55 3.04359 0.00000 0.00000 0.00000 0.00000 3.04358 D56 1.25027 0.00000 0.00000 -0.00025 -0.00025 1.25002 D57 -1.52639 0.00000 0.00000 0.00000 0.00000 -1.52639 D58 -1.22054 0.00000 0.00000 0.00001 0.00001 -1.22053 D59 -3.01385 0.00000 0.00000 -0.00023 -0.00023 -3.01409 D60 0.49268 0.00000 0.00000 0.00002 0.00002 0.49269 D61 -0.94900 0.00000 0.00000 -0.00003 -0.00003 -0.94903 D62 0.84469 0.00000 0.00000 -0.00016 -0.00016 0.84453 D63 -2.66225 0.00000 0.00000 0.00001 0.00001 -2.66225 D64 -3.04354 0.00000 0.00000 -0.00004 -0.00004 -3.04358 D65 -1.24985 0.00000 0.00000 -0.00017 -0.00017 -1.25002 D66 1.52639 0.00000 0.00000 0.00000 0.00000 1.52639 D67 1.22057 0.00000 0.00000 -0.00005 -0.00005 1.22052 D68 3.01426 0.00000 0.00000 -0.00018 -0.00018 3.01408 D69 -0.49269 0.00000 0.00000 -0.00001 -0.00001 -0.49269 D70 -1.75810 0.00000 0.00000 0.00012 0.00012 -1.75798 D71 1.29177 0.00000 0.00000 0.00013 0.00013 1.29189 D72 2.90325 0.00000 0.00000 -0.00003 -0.00003 2.90322 D73 -0.33007 0.00000 0.00000 -0.00003 -0.00003 -0.33010 D74 0.14332 0.00000 0.00000 0.00023 0.00023 0.14355 D75 -3.09000 0.00000 0.00000 0.00024 0.00024 -3.08976 D76 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D77 -3.05005 0.00000 0.00000 0.00003 0.00003 -3.05003 D78 3.04999 0.00000 0.00000 0.00003 0.00003 3.05003 D79 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D80 -1.29200 0.00000 0.00000 0.00011 0.00011 -1.29189 D81 1.75787 0.00000 0.00000 0.00011 0.00011 1.75798 D82 0.33011 0.00000 0.00000 -0.00001 -0.00001 0.33010 D83 -2.90321 0.00000 0.00000 -0.00001 -0.00001 -2.90322 D84 3.08959 0.00000 0.00000 0.00017 0.00017 3.08976 D85 -0.14373 0.00000 0.00000 0.00017 0.00017 -0.14355 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.292092D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5001 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5001 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4879 -DE/DX = 0.0 ! ! R9 R(3,16) 2.1302 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,9) 1.4879 -DE/DX = 0.0 ! ! R12 R(4,20) 2.1298 -DE/DX = 0.0 ! ! R13 R(9,12) 1.2144 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2144 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0987 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1114 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5218 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5218 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0772 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4092 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0772 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4111 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0772 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4092 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.1267 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.1432 -DE/DX = 0.0 ! ! A3 A(5,1,9) 114.7283 -DE/DX = 0.0 ! ! A4 A(1,2,6) 123.1268 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.1432 -DE/DX = 0.0 ! ! A6 A(6,2,10) 114.7283 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.1361 -DE/DX = 0.0 ! ! A8 A(4,3,10) 121.0234 -DE/DX = 0.0 ! ! A9 A(4,3,16) 102.4583 -DE/DX = 0.0 ! ! A10 A(7,3,10) 114.5688 -DE/DX = 0.0 ! ! A11 A(7,3,16) 89.8679 -DE/DX = 0.0 ! ! A12 A(10,3,16) 97.8817 -DE/DX = 0.0 ! ! A13 A(3,4,8) 120.1364 -DE/DX = 0.0 ! ! A14 A(3,4,9) 121.0182 -DE/DX = 0.0 ! ! A15 A(3,4,20) 102.4654 -DE/DX = 0.0 ! ! A16 A(8,4,9) 114.5657 -DE/DX = 0.0 ! ! A17 A(8,4,20) 89.8591 -DE/DX = 0.0 ! ! A18 A(9,4,20) 97.9026 -DE/DX = 0.0 ! ! A19 A(1,9,4) 116.7457 -DE/DX = 0.0 ! ! A20 A(1,9,12) 120.8038 -DE/DX = 0.0 ! ! A21 A(4,9,12) 122.4476 -DE/DX = 0.0 ! ! A22 A(2,10,3) 116.7449 -DE/DX = 0.0 ! ! A23 A(2,10,11) 120.8024 -DE/DX = 0.0 ! ! A24 A(3,10,11) 122.4497 -DE/DX = 0.0 ! ! A25 A(14,13,15) 105.8113 -DE/DX = 0.0 ! ! A26 A(14,13,16) 115.6804 -DE/DX = 0.0 ! ! A27 A(14,13,20) 115.6804 -DE/DX = 0.0 ! ! A28 A(15,13,16) 110.2924 -DE/DX = 0.0 ! ! A29 A(15,13,20) 110.2916 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.0633 -DE/DX = 0.0 ! ! A31 A(3,16,13) 90.5119 -DE/DX = 0.0 ! ! A32 A(3,16,17) 100.424 -DE/DX = 0.0 ! ! A33 A(3,16,18) 97.6382 -DE/DX = 0.0 ! ! A34 A(13,16,17) 122.6747 -DE/DX = 0.0 ! ! A35 A(13,16,18) 107.226 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.24 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.5955 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.7179 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4585 -DE/DX = 0.0 ! ! A40 A(4,20,13) 90.5273 -DE/DX = 0.0 ! ! A41 A(4,20,21) 100.4342 -DE/DX = 0.0 ! ! A42 A(4,20,22) 97.6361 -DE/DX = 0.0 ! ! A43 A(13,20,21) 122.6703 -DE/DX = 0.0 ! ! A44 A(13,20,22) 107.2244 -DE/DX = 0.0 ! ! A45 A(21,20,22) 126.2369 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.7175 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4593 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.5951 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -179.4924 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 179.4919 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) 3.4367 -DE/DX = 0.0 ! ! D6 D(2,1,9,12) -175.9532 -DE/DX = 0.0 ! ! D7 D(5,1,9,4) -177.0317 -DE/DX = 0.0 ! ! D8 D(5,1,9,12) 3.5784 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) -3.4294 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 175.96 -DE/DX = 0.0 ! ! D11 D(6,2,10,3) 177.0387 -DE/DX = 0.0 ! ! D12 D(6,2,10,11) -3.572 -DE/DX = 0.0 ! ! D13 D(7,3,4,8) -0.008 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) -155.512 -DE/DX = 0.0 ! ! D15 D(7,3,4,20) 97.197 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) 155.5186 -DE/DX = 0.0 ! ! D17 D(10,3,4,9) 0.0146 -DE/DX = 0.0 ! ! D18 D(10,3,4,20) -107.2765 -DE/DX = 0.0 ! ! D19 D(16,3,4,8) -97.219 -DE/DX = 0.0 ! ! D20 D(16,3,4,9) 107.277 -DE/DX = 0.0 ! ! D21 D(16,3,4,20) -0.0141 -DE/DX = 0.0 ! ! D22 D(4,3,10,2) 3.3811 -DE/DX = 0.0 ! ! D23 D(4,3,10,11) -175.9973 -DE/DX = 0.0 ! ! D24 D(7,3,10,2) 160.181 -DE/DX = 0.0 ! ! D25 D(7,3,10,11) -19.1974 -DE/DX = 0.0 ! ! D26 D(16,3,10,2) -106.3373 -DE/DX = 0.0 ! ! D27 D(16,3,10,11) 74.2843 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) 38.6476 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 162.0554 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -68.8102 -DE/DX = 0.0 ! ! D31 D(7,3,16,13) -82.2599 -DE/DX = 0.0 ! ! D32 D(7,3,16,17) 41.1479 -DE/DX = 0.0 ! ! D33 D(7,3,16,18) 170.2823 -DE/DX = 0.0 ! ! D34 D(10,3,16,13) 162.9413 -DE/DX = 0.0 ! ! D35 D(10,3,16,17) -73.6509 -DE/DX = 0.0 ! ! D36 D(10,3,16,18) 55.4835 -DE/DX = 0.0 ! ! D37 D(3,4,9,1) -3.4027 -DE/DX = 0.0 ! ! D38 D(3,4,9,12) 175.9763 -DE/DX = 0.0 ! ! D39 D(8,4,9,1) -160.1821 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 19.197 -DE/DX = 0.0 ! ! D41 D(20,4,9,1) 106.3368 -DE/DX = 0.0 ! ! D42 D(20,4,9,12) -74.2842 -DE/DX = 0.0 ! ! D43 D(3,4,20,13) -38.6191 -DE/DX = 0.0 ! ! D44 D(3,4,20,21) -162.0272 -DE/DX = 0.0 ! ! D45 D(3,4,20,22) 68.8392 -DE/DX = 0.0 ! ! D46 D(8,4,20,13) 82.2875 -DE/DX = 0.0 ! ! D47 D(8,4,20,21) -41.1207 -DE/DX = 0.0 ! ! D48 D(8,4,20,22) -170.2543 -DE/DX = 0.0 ! ! D49 D(9,4,20,13) -162.9169 -DE/DX = 0.0 ! ! D50 D(9,4,20,21) 73.675 -DE/DX = 0.0 ! ! D51 D(9,4,20,22) -55.4587 -DE/DX = 0.0 ! ! D52 D(14,13,16,3) 54.3755 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -48.3738 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 152.5354 -DE/DX = 0.0 ! ! D55 D(15,13,16,3) 174.3846 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 71.6353 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -87.4555 -DE/DX = 0.0 ! ! D58 D(20,13,16,3) -69.9316 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -172.6809 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 28.2282 -DE/DX = 0.0 ! ! D61 D(14,13,20,4) -54.3736 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 48.3975 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -152.536 -DE/DX = 0.0 ! ! D64 D(15,13,20,4) -174.3821 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -71.611 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 87.4555 -DE/DX = 0.0 ! ! D67 D(16,13,20,4) 69.9335 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 172.7046 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -28.2288 -DE/DX = 0.0 ! ! D70 D(3,16,18,19) -100.7317 -DE/DX = 0.0 ! ! D71 D(3,16,18,22) 74.0128 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 166.3439 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -18.9116 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 8.2116 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -177.044 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) -0.0016 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -174.7552 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 174.7518 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) -0.0018 -DE/DX = 0.0 ! ! D80 D(4,20,22,18) -74.0261 -DE/DX = 0.0 ! ! D81 D(4,20,22,23) 100.7187 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 18.9137 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -166.3416 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 177.0203 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 17:58:18 2016.