Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10444. 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 15-Dec-2017 ****************************************** %chk=H:\Exercise 2 TS comp\TSEndoB3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.12693 1.90402 0. C -3.70932 1.22524 -1.24234 C -2.60213 -0.40896 0.48189 C -2.51828 1.05571 0.87988 H -3.02031 2.98167 0.03341 H -4.13281 1.94536 -1.94395 H -2.10831 -1.08054 1.18722 H -2.15309 1.37091 1.85026 C -4.68264 0.08497 -0.86642 H -4.86125 -0.54134 -1.74849 H -5.64341 0.53138 -0.59139 C -4.10619 -0.75617 0.30555 H -4.22006 -1.82768 0.10556 H -4.64357 -0.54486 1.23583 C -1.91139 -0.49576 -0.91697 C -2.335 0.80608 -1.55482 C 0.24532 0.31629 -0.32083 H -2.37333 -1.30706 -1.50476 H -1.72522 1.31269 -2.29221 H 1.08111 0.45863 -1.03591 H 0.67118 -0.10754 0.61274 O -0.55501 -0.79521 -0.92198 O -0.52103 1.38485 -0.12989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3654 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.091 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5456 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4704 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5201 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.092 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5537 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5625 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0837 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0965 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5535 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0959 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5103 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.1032 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.389 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0827 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.1091 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.1102 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.4958 calculate D2E/DX2 analytically ! ! R24 R(17,23) 1.3287 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6504 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2331 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.6591 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 112.1433 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 111.6741 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 86.7489 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 113.5121 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 114.4758 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 115.4654 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 113.487 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 107.3644 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 105.2802 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 111.9413 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 110.1327 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 108.2964 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 113.9124 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 123.1309 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 122.2281 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.1676 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 108.2399 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 110.4429 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.985 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9815 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9154 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 108.8953 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.8645 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.6067 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.6809 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.7543 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.0218 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 101.9006 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 109.435 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 116.5433 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 106.9433 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 117.2697 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 104.384 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 114.7154 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 122.5311 calculate D2E/DX2 analytically ! ! A39 A(15,16,19) 122.2075 calculate D2E/DX2 analytically ! ! A40 A(20,17,21) 107.583 calculate D2E/DX2 analytically ! ! A41 A(20,17,22) 103.8548 calculate D2E/DX2 analytically ! ! A42 A(20,17,23) 115.0909 calculate D2E/DX2 analytically ! ! A43 A(21,17,22) 105.0417 calculate D2E/DX2 analytically ! ! A44 A(21,17,23) 114.0416 calculate D2E/DX2 analytically ! ! A45 A(22,17,23) 110.2878 calculate D2E/DX2 analytically ! ! A46 A(15,22,17) 111.1517 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -176.6322 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 54.6705 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -61.4875 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -9.9096 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -138.607 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 105.235 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -2.9176 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -173.3207 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1257 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 20.4712 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -164.7532 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 79.1313 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -42.4682 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 67.2782 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -48.8373 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -170.4368 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -67.7645 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) 176.12 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 54.5205 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 87.249 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -101.0597 calculate D2E/DX2 analytically ! ! D22 D(6,2,16,15) -159.8619 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,19) 11.8295 calculate D2E/DX2 analytically ! ! D24 D(9,2,16,15) -25.2507 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,19) 146.4407 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,1) 179.6677 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,8) -9.8318 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,1) -56.0865 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,8) 114.414 calculate D2E/DX2 analytically ! ! D30 D(15,3,4,1) 59.1531 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,8) -130.3464 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,9) 63.6797 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,13) -174.9505 calculate D2E/DX2 analytically ! ! D34 D(4,3,12,14) -57.6207 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,9) -171.1405 calculate D2E/DX2 analytically ! ! D36 D(7,3,12,13) -49.7707 calculate D2E/DX2 analytically ! ! D37 D(7,3,12,14) 67.5591 calculate D2E/DX2 analytically ! ! D38 D(15,3,12,9) -49.5376 calculate D2E/DX2 analytically ! ! D39 D(15,3,12,13) 71.8321 calculate D2E/DX2 analytically ! ! D40 D(15,3,12,14) -170.838 calculate D2E/DX2 analytically ! ! D41 D(4,3,15,16) -36.4938 calculate D2E/DX2 analytically ! ! D42 D(4,3,15,18) -149.4595 calculate D2E/DX2 analytically ! ! D43 D(4,3,15,22) 92.4594 calculate D2E/DX2 analytically ! ! D44 D(7,3,15,16) -159.1901 calculate D2E/DX2 analytically ! ! D45 D(7,3,15,18) 87.8441 calculate D2E/DX2 analytically ! ! D46 D(7,3,15,22) -30.237 calculate D2E/DX2 analytically ! ! D47 D(12,3,15,16) 78.1006 calculate D2E/DX2 analytically ! ! D48 D(12,3,15,18) -34.8652 calculate D2E/DX2 analytically ! ! D49 D(12,3,15,22) -152.9463 calculate D2E/DX2 analytically ! ! D50 D(2,9,12,3) -14.0486 calculate D2E/DX2 analytically ! ! D51 D(2,9,12,13) -134.9189 calculate D2E/DX2 analytically ! ! D52 D(2,9,12,14) 106.5484 calculate D2E/DX2 analytically ! ! D53 D(10,9,12,3) 107.1651 calculate D2E/DX2 analytically ! ! D54 D(10,9,12,13) -13.7052 calculate D2E/DX2 analytically ! ! D55 D(10,9,12,14) -132.238 calculate D2E/DX2 analytically ! ! D56 D(11,9,12,3) -134.0519 calculate D2E/DX2 analytically ! ! D57 D(11,9,12,13) 105.0778 calculate D2E/DX2 analytically ! ! D58 D(11,9,12,14) -13.4549 calculate D2E/DX2 analytically ! ! D59 D(3,15,16,2) -37.4675 calculate D2E/DX2 analytically ! ! D60 D(3,15,16,19) 150.8112 calculate D2E/DX2 analytically ! ! D61 D(18,15,16,2) 77.3468 calculate D2E/DX2 analytically ! ! D62 D(18,15,16,19) -94.3745 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,2) -165.9609 calculate D2E/DX2 analytically ! ! D64 D(22,15,16,19) 22.3178 calculate D2E/DX2 analytically ! ! D65 D(3,15,22,17) -67.0151 calculate D2E/DX2 analytically ! ! D66 D(16,15,22,17) 54.1043 calculate D2E/DX2 analytically ! ! D67 D(18,15,22,17) 172.1821 calculate D2E/DX2 analytically ! ! D68 D(20,17,22,15) -133.5688 calculate D2E/DX2 analytically ! ! D69 D(21,17,22,15) 113.5727 calculate D2E/DX2 analytically ! ! D70 D(23,17,22,15) -9.7323 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126935 1.904025 0.000000 2 6 0 -3.709320 1.225241 -1.242336 3 6 0 -2.602128 -0.408956 0.481886 4 6 0 -2.518283 1.055709 0.879875 5 1 0 -3.020315 2.981666 0.033405 6 1 0 -4.132811 1.945360 -1.943951 7 1 0 -2.108314 -1.080541 1.187220 8 1 0 -2.153090 1.370909 1.850257 9 6 0 -4.682637 0.084974 -0.866416 10 1 0 -4.861254 -0.541335 -1.748491 11 1 0 -5.643408 0.531383 -0.591385 12 6 0 -4.106189 -0.756171 0.305549 13 1 0 -4.220061 -1.827678 0.105559 14 1 0 -4.643566 -0.544862 1.235834 15 6 0 -1.911386 -0.495759 -0.916972 16 6 0 -2.335000 0.806082 -1.554822 17 6 0 0.245324 0.316290 -0.320832 18 1 0 -2.373329 -1.307061 -1.504761 19 1 0 -1.725216 1.312691 -2.292209 20 1 0 1.081114 0.458633 -1.035906 21 1 0 0.671184 -0.107536 0.612739 22 8 0 -0.555013 -0.795206 -0.921977 23 8 0 -0.521028 1.384846 -0.129891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530790 0.000000 3 C 2.420231 2.620957 0.000000 4 C 1.365385 2.439486 1.520088 0.000000 5 H 1.083418 2.277558 3.445625 2.162836 0.000000 6 H 2.189164 1.090954 3.710860 3.372265 2.494296 7 H 3.369676 3.712492 1.091959 2.196839 4.320250 8 H 2.157785 3.465141 2.289540 1.083678 2.578288 9 C 2.545551 1.545597 2.527925 2.945554 3.458875 10 H 3.470572 2.168856 3.177382 3.866312 4.356116 11 H 2.926862 2.155429 3.359395 3.493699 3.643469 12 C 2.851130 2.545476 1.553658 2.476733 3.901873 13 H 3.889945 3.376091 2.184514 3.436500 4.957256 14 H 3.134406 3.185499 2.180453 2.684281 4.064133 15 C 2.842070 2.510034 1.562518 2.450313 3.771661 16 C 2.061580 1.470407 2.386599 2.454314 2.779440 17 C 3.741118 4.161078 3.046034 3.102573 4.230143 18 H 3.625369 2.875116 2.192192 3.360087 4.601926 19 H 2.751130 2.246453 3.380628 3.279804 3.141853 20 H 4.568362 4.855776 4.077091 4.120968 4.932630 21 H 4.341375 4.940285 3.289764 3.405466 4.848295 22 O 3.840660 3.759586 2.512111 3.244532 4.610340 23 O 2.660295 3.380564 2.814778 2.262076 2.970343 6 7 8 9 10 6 H 0.000000 7 H 4.801968 0.000000 8 H 4.318021 2.539927 0.000000 9 C 2.219105 3.493277 3.928428 0.000000 10 H 2.598555 4.060520 4.893038 1.096459 0.000000 11 H 2.471977 4.273011 4.341513 1.094534 1.761074 12 C 3.515569 2.207728 3.274933 1.553486 2.198945 13 H 4.294638 2.487505 4.188950 2.194755 2.345913 14 H 4.071008 2.591682 3.201588 2.194920 2.992256 15 C 3.456657 2.192801 3.346704 2.831897 3.065163 16 C 2.163677 3.336095 3.456398 2.550549 2.869669 17 C 4.945346 3.124895 3.402681 4.963463 5.371301 18 H 3.723830 2.714462 4.298392 2.770947 2.614481 19 H 2.513577 4.240371 4.164912 3.505212 3.683446 20 H 5.497264 4.181363 4.429702 5.778337 6.067903 21 H 5.816306 3.000396 3.419616 5.557730 6.030875 22 O 4.621231 2.634933 3.864089 4.220792 4.392185 23 O 4.080437 3.214404 2.566088 4.421665 5.016732 11 12 13 14 15 11 H 0.000000 12 C 2.196663 0.000000 13 H 2.841974 1.095943 0.000000 14 H 2.344508 1.094923 1.761390 0.000000 15 C 3.884458 2.525774 2.854743 3.478763 0.000000 16 C 3.456766 3.006447 3.639644 3.865526 1.510328 17 C 5.898867 4.525284 4.971727 5.202503 2.380379 18 H 3.861029 2.565834 2.504914 3.639476 1.103222 19 H 4.342289 4.086266 4.672843 4.941089 2.279567 20 H 6.739591 5.493939 5.884948 6.240174 3.143257 21 H 6.460047 4.830982 5.209645 5.368991 3.026615 22 O 5.268861 3.757552 3.943907 4.629804 1.389043 23 O 5.213459 4.198445 4.904956 4.752294 2.467644 16 17 18 19 20 16 C 0.000000 17 C 2.901844 0.000000 18 H 2.114083 3.300651 0.000000 19 H 1.082695 2.960096 2.811268 0.000000 20 H 3.472727 1.109116 3.907771 3.191113 0.000000 21 H 3.817088 1.110198 3.897656 4.024736 1.790704 22 O 2.476483 1.495773 1.976842 2.773110 2.064462 23 O 2.378212 1.328746 3.545088 2.476064 2.060484 21 22 23 21 H 0.000000 22 O 2.081298 0.000000 23 O 2.049408 2.319737 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.807219 1.534545 0.389159 2 6 0 -1.389604 0.855761 -0.853177 3 6 0 -0.282412 -0.778436 0.871045 4 6 0 -0.198567 0.686229 1.269034 5 1 0 -0.700599 2.612186 0.422564 6 1 0 -1.813095 1.575880 -1.554792 7 1 0 0.211402 -1.450021 1.576379 8 1 0 0.166626 1.001429 2.239416 9 6 0 -2.362921 -0.284506 -0.477257 10 1 0 -2.541538 -0.910815 -1.359332 11 1 0 -3.323692 0.161903 -0.202226 12 6 0 -1.786473 -1.125651 0.694708 13 1 0 -1.900345 -2.197158 0.494718 14 1 0 -2.323850 -0.914342 1.624993 15 6 0 0.408330 -0.865239 -0.527813 16 6 0 -0.015284 0.436602 -1.165663 17 6 0 2.565040 -0.053190 0.068327 18 1 0 -0.053613 -1.676541 -1.115602 19 1 0 0.594500 0.943211 -1.903050 20 1 0 3.400830 0.089153 -0.646747 21 1 0 2.990900 -0.477016 1.001898 22 8 0 1.764703 -1.164686 -0.532818 23 8 0 1.798688 1.015366 0.259268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1711627 1.0853163 0.9897552 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 667.2047591671 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.458530218 A.U. after 18 cycles NFock= 18 Conv=0.50D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-01 2.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-02 3.32D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.46D-07 8.14D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.18D-10 2.39D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.52D-13 7.16D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.52D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11731 -19.06993 -10.25679 -10.24584 -10.23154 Alpha occ. eigenvalues -- -10.22323 -10.21928 -10.20366 -10.20288 -10.20028 Alpha occ. eigenvalues -- -10.19747 -1.01784 -0.91727 -0.89485 -0.77847 Alpha occ. eigenvalues -- -0.75986 -0.73578 -0.63854 -0.61748 -0.60028 Alpha occ. eigenvalues -- -0.57219 -0.53104 -0.51145 -0.48425 -0.46039 Alpha occ. eigenvalues -- -0.45179 -0.42876 -0.42417 -0.41341 -0.40790 Alpha occ. eigenvalues -- -0.39997 -0.38183 -0.37621 -0.34858 -0.33449 Alpha occ. eigenvalues -- -0.33212 -0.30711 -0.27344 -0.24175 -0.19984 Alpha occ. eigenvalues -- -0.19112 Alpha virt. eigenvalues -- -0.07566 0.03127 0.07192 0.09505 0.10934 Alpha virt. eigenvalues -- 0.12819 0.14015 0.14454 0.15402 0.16006 Alpha virt. eigenvalues -- 0.16872 0.17319 0.17714 0.18982 0.19945 Alpha virt. eigenvalues -- 0.20923 0.21025 0.22177 0.23789 0.25507 Alpha virt. eigenvalues -- 0.26047 0.28481 0.31232 0.32621 0.35542 Alpha virt. eigenvalues -- 0.38290 0.48527 0.51043 0.51651 0.53724 Alpha virt. eigenvalues -- 0.54248 0.55664 0.56192 0.58490 0.59201 Alpha virt. eigenvalues -- 0.61295 0.61825 0.63187 0.64915 0.66223 Alpha virt. eigenvalues -- 0.67683 0.68909 0.71401 0.74627 0.76839 Alpha virt. eigenvalues -- 0.77442 0.79914 0.81836 0.82391 0.83207 Alpha virt. eigenvalues -- 0.83982 0.84720 0.85817 0.86012 0.86155 Alpha virt. eigenvalues -- 0.86788 0.88062 0.91198 0.92863 0.93483 Alpha virt. eigenvalues -- 0.94210 0.95077 0.95552 0.98901 1.00706 Alpha virt. eigenvalues -- 1.03687 1.06852 1.11259 1.13434 1.16999 Alpha virt. eigenvalues -- 1.19795 1.22102 1.26315 1.32378 1.36397 Alpha virt. eigenvalues -- 1.39974 1.42987 1.46768 1.47951 1.51769 Alpha virt. eigenvalues -- 1.55417 1.55678 1.60306 1.60865 1.64921 Alpha virt. eigenvalues -- 1.67549 1.68278 1.71494 1.74125 1.76460 Alpha virt. eigenvalues -- 1.79006 1.82117 1.83386 1.85385 1.89350 Alpha virt. eigenvalues -- 1.90309 1.91657 1.93830 1.95697 2.00009 Alpha virt. eigenvalues -- 2.04592 2.05317 2.06192 2.07143 2.10092 Alpha virt. eigenvalues -- 2.12415 2.13408 2.18392 2.19939 2.20335 Alpha virt. eigenvalues -- 2.21818 2.25706 2.28518 2.33258 2.34494 Alpha virt. eigenvalues -- 2.37475 2.39887 2.43076 2.43916 2.46197 Alpha virt. eigenvalues -- 2.47230 2.49829 2.53969 2.55940 2.59976 Alpha virt. eigenvalues -- 2.64896 2.66102 2.68848 2.72608 2.73290 Alpha virt. eigenvalues -- 2.78910 2.85736 2.86394 2.89224 2.91009 Alpha virt. eigenvalues -- 2.96228 3.06489 3.95614 4.12184 4.20311 Alpha virt. eigenvalues -- 4.33235 4.36484 4.37694 4.42441 4.57601 Alpha virt. eigenvalues -- 4.60306 4.66519 4.83957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090613 0.318457 -0.047724 0.580406 0.372427 -0.028248 2 C 0.318457 5.030700 0.002783 -0.053553 -0.041032 0.370134 3 C -0.047724 0.002783 5.161946 0.351328 0.005244 0.000008 4 C 0.580406 -0.053553 0.351328 4.884646 -0.035962 0.005166 5 H 0.372427 -0.041032 0.005244 -0.035962 0.547579 -0.005587 6 H -0.028248 0.370134 0.000008 0.005166 -0.005587 0.577861 7 H 0.005926 -0.000566 0.372019 -0.033994 -0.000126 0.000008 8 H -0.042026 0.005243 -0.038015 0.368147 -0.005014 -0.000074 9 C -0.031944 0.357406 -0.036265 -0.033178 0.003246 -0.035089 10 H 0.004443 -0.032632 -0.001883 0.000989 -0.000134 -0.000720 11 H -0.002955 -0.026698 0.001922 0.002260 0.000186 -0.002945 12 C -0.018883 -0.035209 0.315792 -0.031768 -0.000218 0.004671 13 H 0.000605 0.002933 -0.029863 0.005193 0.000010 -0.000146 14 H 0.002675 -0.000495 -0.029647 -0.004424 -0.000055 -0.000186 15 C -0.039274 -0.024495 0.312150 -0.028576 0.000057 0.003338 16 C 0.017123 0.319693 -0.056620 -0.022272 0.000275 -0.034107 17 C 0.003701 0.000824 -0.006307 0.003599 0.000026 -0.000012 18 H 0.003411 -0.003854 -0.054876 0.004922 0.000005 -0.000279 19 H 0.005579 -0.036951 0.005667 -0.000081 0.000168 -0.004878 20 H -0.000310 -0.000068 -0.000469 0.001431 -0.000008 -0.000002 21 H -0.000040 0.000018 0.002011 -0.006152 0.000011 0.000000 22 O 0.001068 0.003267 -0.041597 -0.000554 0.000016 -0.000036 23 O -0.052537 -0.003011 -0.018652 0.037724 0.000247 -0.000089 7 8 9 10 11 12 1 C 0.005926 -0.042026 -0.031944 0.004443 -0.002955 -0.018883 2 C -0.000566 0.005243 0.357406 -0.032632 -0.026698 -0.035209 3 C 0.372019 -0.038015 -0.036265 -0.001883 0.001922 0.315792 4 C -0.033994 0.368147 -0.033178 0.000989 0.002260 -0.031768 5 H -0.000126 -0.005014 0.003246 -0.000134 0.000186 -0.000218 6 H 0.000008 -0.000074 -0.035089 -0.000720 -0.002945 0.004671 7 H 0.573619 -0.004361 0.005319 -0.000156 -0.000131 -0.031823 8 H -0.004361 0.552066 -0.000139 0.000012 -0.000008 0.002435 9 C 0.005319 -0.000139 5.088451 0.360943 0.364813 0.344068 10 H -0.000156 0.000012 0.360943 0.593502 -0.034596 -0.031410 11 H -0.000131 -0.000008 0.364813 -0.034596 0.572190 -0.027833 12 C -0.031823 0.002435 0.344068 -0.031410 -0.027833 5.102550 13 H -0.003569 -0.000157 -0.032827 -0.007578 0.003683 0.362097 14 H -0.002053 0.000833 -0.030078 0.004490 -0.009218 0.364282 15 C -0.040224 0.003300 -0.021794 0.002787 0.000380 -0.017069 16 C 0.007827 0.001824 -0.039413 -0.004946 0.004856 -0.019580 17 C -0.000550 0.000352 0.000033 -0.000002 0.000000 0.000202 18 H -0.000656 -0.000156 0.002924 0.000041 -0.000030 -0.001897 19 H -0.000115 -0.000007 0.003836 0.000055 -0.000125 -0.000405 20 H -0.000047 -0.000036 -0.000001 0.000000 0.000000 0.000017 21 H 0.000565 0.000167 0.000002 0.000000 0.000000 -0.000113 22 O 0.002296 0.000088 -0.000008 -0.000014 0.000000 0.002318 23 O -0.001077 -0.004308 -0.000135 0.000006 0.000003 0.001072 13 14 15 16 17 18 1 C 0.000605 0.002675 -0.039274 0.017123 0.003701 0.003411 2 C 0.002933 -0.000495 -0.024495 0.319693 0.000824 -0.003854 3 C -0.029863 -0.029647 0.312150 -0.056620 -0.006307 -0.054876 4 C 0.005193 -0.004424 -0.028576 -0.022272 0.003599 0.004922 5 H 0.000010 -0.000055 0.000057 0.000275 0.000026 0.000005 6 H -0.000146 -0.000186 0.003338 -0.034107 -0.000012 -0.000279 7 H -0.003569 -0.002053 -0.040224 0.007827 -0.000550 -0.000656 8 H -0.000157 0.000833 0.003300 0.001824 0.000352 -0.000156 9 C -0.032827 -0.030078 -0.021794 -0.039413 0.000033 0.002924 10 H -0.007578 0.004490 0.002787 -0.004946 -0.000002 0.000041 11 H 0.003683 -0.009218 0.000380 0.004856 0.000000 -0.000030 12 C 0.362097 0.364282 -0.017069 -0.019580 0.000202 -0.001897 13 H 0.585784 -0.034724 -0.004911 0.001219 0.000000 0.003039 14 H -0.034724 0.585371 0.003671 -0.000146 0.000002 0.000065 15 C -0.004911 0.003671 4.777733 0.288708 -0.036719 0.371728 16 C 0.001219 -0.000146 0.288708 5.288947 -0.012794 -0.051914 17 C 0.000000 0.000002 -0.036719 -0.012794 4.650207 0.007550 18 H 0.003039 0.000065 0.371728 -0.051914 0.007550 0.610439 19 H 0.000010 0.000019 -0.028629 0.354547 0.001083 0.001276 20 H 0.000000 0.000000 0.006085 -0.001601 0.349170 -0.000221 21 H 0.000004 0.000003 0.000389 0.002172 0.346449 -0.000104 22 O 0.000076 -0.000064 0.279517 -0.045723 0.178306 -0.038809 23 O 0.000001 -0.000002 0.009999 0.044391 0.314981 0.001321 19 20 21 22 23 1 C 0.005579 -0.000310 -0.000040 0.001068 -0.052537 2 C -0.036951 -0.000068 0.000018 0.003267 -0.003011 3 C 0.005667 -0.000469 0.002011 -0.041597 -0.018652 4 C -0.000081 0.001431 -0.006152 -0.000554 0.037724 5 H 0.000168 -0.000008 0.000011 0.000016 0.000247 6 H -0.004878 -0.000002 0.000000 -0.000036 -0.000089 7 H -0.000115 -0.000047 0.000565 0.002296 -0.001077 8 H -0.000007 -0.000036 0.000167 0.000088 -0.004308 9 C 0.003836 -0.000001 0.000002 -0.000008 -0.000135 10 H 0.000055 0.000000 0.000000 -0.000014 0.000006 11 H -0.000125 0.000000 0.000000 0.000000 0.000003 12 C -0.000405 0.000017 -0.000113 0.002318 0.001072 13 H 0.000010 0.000000 0.000004 0.000076 0.000001 14 H 0.000019 0.000000 0.000003 -0.000064 -0.000002 15 C -0.028629 0.006085 0.000389 0.279517 0.009999 16 C 0.354547 -0.001601 0.002172 -0.045723 0.044391 17 C 0.001083 0.349170 0.346449 0.178306 0.314981 18 H 0.001276 -0.000221 -0.000104 -0.038809 0.001321 19 H 0.509546 -0.001013 0.000085 0.000505 -0.006037 20 H -0.001013 0.722883 -0.079735 -0.050249 -0.039443 21 H 0.000085 -0.079735 0.729378 -0.047975 -0.042157 22 O 0.000505 -0.050249 -0.047975 8.358878 -0.072020 23 O -0.006037 -0.039443 -0.042157 -0.072020 8.378589 Mulliken charges: 1 1 C -0.142495 2 C -0.152897 3 C -0.168953 4 C 0.004702 5 H 0.158640 6 H 0.151211 7 H 0.151871 8 H 0.159833 9 C -0.270170 10 H 0.146801 11 H 0.154245 12 C -0.283296 13 H 0.149122 14 H 0.149681 15 C 0.181848 16 C -0.042467 17 C 0.199897 18 H 0.146075 19 H 0.195865 20 H 0.093617 21 H 0.095022 22 O -0.529285 23 O -0.548868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016145 2 C -0.001686 3 C -0.017082 4 C 0.164535 9 C 0.030876 12 C 0.015506 15 C 0.327923 16 C 0.153399 17 C 0.388537 22 O -0.529285 23 O -0.548868 APT charges: 1 1 C -0.412774 2 C -0.553194 3 C -0.456510 4 C -0.544065 5 H 0.586149 6 H 0.579383 7 H 0.463336 8 H 0.551088 9 C -1.003210 10 H 0.452014 11 H 0.582867 12 C -0.952250 13 H 0.482731 14 H 0.493313 15 C -0.343693 16 C -0.362842 17 C -0.652992 18 H 0.422422 19 H 0.546030 20 H 0.501532 21 H 0.412864 22 O -0.283262 23 O -0.508936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.173375 2 C 0.026189 3 C 0.006825 4 C 0.007023 9 C 0.031671 12 C 0.023794 15 C 0.078728 16 C 0.183188 17 C 0.261404 22 O -0.283262 23 O -0.508936 Electronic spatial extent (au): = 1393.9073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1192 Y= -0.0604 Z= -0.3813 Tot= 4.1372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9376 YY= -66.3178 ZZ= -60.2295 XY= -0.6102 XZ= 1.5721 YZ= -2.6467 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7760 YY= -1.1561 ZZ= 4.9321 XY= -0.6102 XZ= 1.5721 YZ= -2.6467 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0106 YYY= 3.4291 ZZZ= 0.2115 XYY= -9.4393 XXY= -1.7160 XXZ= -0.9287 XZZ= 4.1652 YZZ= 3.3919 YYZ= -1.1337 XYZ= -3.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8727 YYYY= -419.5260 ZZZZ= -313.0739 XXXY= -5.6019 XXXZ= 2.8271 YYYX= -1.7950 YYYZ= 0.4191 ZZZX= 0.6901 ZZZY= 0.4755 XXYY= -270.9774 XXZZ= -231.4688 YYZZ= -121.6271 XXYZ= -11.3206 YYXZ= 5.7825 ZZXY= 2.9264 N-N= 6.672047591671D+02 E-N=-2.499858655734D+03 KE= 4.959146030740D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 212.079 -5.420 141.896 17.166 9.413 160.033 Calling FoFJK, ICntrl= 100147 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 -0.000395523 0.000070478 0.000315487 2 6 0.000044263 -0.000024193 -0.000066031 3 6 -0.000040197 -0.000018340 -0.000029345 4 6 -0.000220434 0.000064731 -0.000071394 5 1 0.000118507 -0.000015882 -0.000065157 6 1 -0.000029488 0.000016437 0.000038566 7 1 0.000014993 -0.000007537 -0.000017664 8 1 -0.000034021 -0.000006764 0.000002337 9 6 0.000038497 -0.000037036 -0.000016275 10 1 -0.000019505 -0.000004681 0.000001108 11 1 0.000014673 0.000016834 0.000006420 12 6 -0.000017799 0.000019589 0.000028878 13 1 0.000012494 -0.000001316 0.000000517 14 1 -0.000004430 -0.000001466 -0.000004887 15 6 -0.000056076 -0.000009444 -0.000084945 16 6 0.000330170 0.000192058 0.000315057 17 6 0.000141588 -0.000063045 -0.000118765 18 1 0.000059252 -0.000004522 -0.000038073 19 1 -0.000109020 -0.000120901 -0.000196726 20 1 0.000002618 0.000012984 -0.000005314 21 1 0.000006956 0.000001418 -0.000009321 22 8 0.000010128 -0.000000015 0.000175249 23 8 0.000132353 -0.000079386 -0.000159723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395523 RMS 0.000107792 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001011659 RMS 0.000128652 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.23924 0.00260 0.00455 0.00907 0.01041 Eigenvalues --- 0.01212 0.01589 0.01805 0.02269 0.02685 Eigenvalues --- 0.03514 0.03635 0.04045 0.04274 0.04409 Eigenvalues --- 0.04488 0.04847 0.05537 0.06633 0.06813 Eigenvalues --- 0.06949 0.07310 0.07696 0.08171 0.08627 Eigenvalues --- 0.09532 0.09693 0.09721 0.10273 0.10707 Eigenvalues --- 0.10753 0.11137 0.12274 0.16545 0.18293 Eigenvalues --- 0.19213 0.20252 0.21463 0.22764 0.22879 Eigenvalues --- 0.24519 0.24782 0.24890 0.26684 0.26820 Eigenvalues --- 0.29112 0.29316 0.31001 0.31244 0.32533 Eigenvalues --- 0.33154 0.33444 0.34018 0.34236 0.34603 Eigenvalues --- 0.34755 0.36880 0.36989 0.37381 0.39391 Eigenvalues --- 0.46009 0.53992 1.21724 Eigenvectors required to have negative eigenvalues: D65 A6 D66 D67 A12 1 -0.30650 0.30024 -0.27315 -0.25134 0.20203 A33 A35 D41 D20 R2 1 0.19870 -0.17675 0.15487 -0.15197 -0.15169 RFO step: Lambda0=2.246764522D-06 Lambda=-7.21430817D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217815 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89277 0.00004 0.00000 0.00017 0.00017 2.89294 R2 2.58020 -0.00007 0.00000 0.00071 0.00071 2.58092 R3 2.04736 -0.00001 0.00000 -0.00003 -0.00003 2.04733 R4 2.06160 0.00000 0.00000 -0.00006 -0.00006 2.06154 R5 2.92076 -0.00004 0.00000 -0.00037 -0.00037 2.92038 R6 2.77867 0.00023 0.00000 -0.00039 -0.00039 2.77828 R7 2.87255 0.00005 0.00000 -0.00027 -0.00027 2.87228 R8 2.06350 0.00000 0.00000 -0.00005 -0.00005 2.06346 R9 2.93599 -0.00003 0.00000 -0.00011 -0.00011 2.93588 R10 2.95273 0.00023 0.00000 -0.00022 -0.00022 2.95251 R11 2.04785 -0.00001 0.00000 -0.00005 -0.00005 2.04781 R12 2.07201 0.00001 0.00000 -0.00001 -0.00001 2.07200 R13 2.06837 0.00000 0.00000 0.00003 0.00003 2.06840 R14 2.93566 -0.00010 0.00000 -0.00016 -0.00016 2.93551 R15 2.07103 0.00000 0.00000 -0.00001 -0.00001 2.07102 R16 2.06910 0.00000 0.00000 0.00002 0.00002 2.06912 R17 2.85411 0.00008 0.00000 0.00074 0.00075 2.85485 R18 2.08479 0.00000 0.00000 -0.00005 -0.00005 2.08474 R19 2.62491 0.00031 0.00000 0.00014 0.00014 2.62505 R20 2.04600 0.00002 0.00000 0.00004 0.00004 2.04604 R21 2.09592 0.00001 0.00000 0.00014 0.00014 2.09606 R22 2.09797 0.00000 0.00000 0.00001 0.00001 2.09798 R23 2.82660 -0.00006 0.00000 0.00002 0.00002 2.82662 R24 2.51097 -0.00016 0.00000 -0.00026 -0.00026 2.51070 A1 2.00103 -0.00006 0.00000 0.00030 0.00030 2.00133 A2 2.09846 0.00003 0.00000 -0.00006 -0.00006 2.09840 A3 2.15826 0.00001 0.00000 -0.00076 -0.00076 2.15750 A4 1.95727 -0.00001 0.00000 -0.00034 -0.00034 1.95693 A5 1.94908 -0.00010 0.00000 0.00085 0.00085 1.94993 A6 1.51405 0.00020 0.00000 -0.00394 -0.00394 1.51011 A7 1.98116 0.00001 0.00000 0.00011 0.00011 1.98127 A8 1.99798 0.00001 0.00000 0.00089 0.00089 1.99887 A9 2.01525 -0.00007 0.00000 0.00156 0.00156 2.01681 A10 1.98072 0.00004 0.00000 0.00003 0.00003 1.98075 A11 1.87386 -0.00015 0.00000 0.00039 0.00039 1.87425 A12 1.83749 0.00020 0.00000 -0.00135 -0.00135 1.83614 A13 1.95374 0.00000 0.00000 0.00014 0.00014 1.95388 A14 1.92218 -0.00008 0.00000 0.00006 0.00006 1.92224 A15 1.89013 0.00000 0.00000 0.00069 0.00068 1.89081 A16 1.98815 0.00006 0.00000 -0.00017 -0.00017 1.98798 A17 2.14904 -0.00003 0.00000 -0.00011 -0.00011 2.14893 A18 2.13328 -0.00003 0.00000 0.00034 0.00034 2.13362 A19 1.90533 0.00002 0.00000 -0.00005 -0.00005 1.90528 A20 1.88914 -0.00003 0.00000 -0.00026 -0.00026 1.88888 A21 1.92759 0.00002 0.00000 0.00037 0.00036 1.92796 A22 1.86724 0.00000 0.00000 -0.00005 -0.00005 1.86719 A23 1.93699 -0.00001 0.00000 0.00010 0.00011 1.93710 A24 1.93584 0.00001 0.00000 -0.00012 -0.00012 1.93572 A25 1.90058 0.00001 0.00000 0.00010 0.00010 1.90068 A26 1.91750 -0.00002 0.00000 -0.00037 -0.00037 1.91713 A27 1.91300 0.00001 0.00000 0.00023 0.00023 1.91323 A28 1.93175 0.00001 0.00000 0.00006 0.00006 1.93180 A29 1.93303 -0.00001 0.00000 0.00001 0.00001 1.93304 A30 1.86788 0.00000 0.00000 -0.00004 -0.00004 1.86785 A31 1.77850 -0.00013 0.00000 -0.00049 -0.00048 1.77802 A32 1.91000 -0.00010 0.00000 0.00083 0.00083 1.91083 A33 2.03406 0.00028 0.00000 -0.00079 -0.00079 2.03328 A34 1.86651 0.00011 0.00000 -0.00032 -0.00032 1.86619 A35 2.04674 0.00004 0.00000 0.00127 0.00127 2.04801 A36 1.82184 -0.00021 0.00000 -0.00043 -0.00043 1.82141 A37 2.00216 0.00004 0.00000 -0.00031 -0.00031 2.00185 A38 2.13857 -0.00006 0.00000 -0.00107 -0.00108 2.13749 A39 2.13292 0.00001 0.00000 0.00032 0.00030 2.13323 A40 1.87768 -0.00001 0.00000 -0.00016 -0.00016 1.87751 A41 1.81261 -0.00003 0.00000 0.00059 0.00059 1.81320 A42 2.00872 -0.00010 0.00000 -0.00084 -0.00084 2.00788 A43 1.83332 0.00005 0.00000 -0.00064 -0.00064 1.83268 A44 1.99040 0.00009 0.00000 0.00084 0.00084 1.99124 A45 1.92489 0.00001 0.00000 0.00019 0.00019 1.92508 A46 1.93996 0.00101 0.00000 0.00132 0.00132 1.94128 D1 -3.08281 0.00001 0.00000 -0.00203 -0.00203 -3.08485 D2 0.95418 0.00009 0.00000 -0.00261 -0.00261 0.95157 D3 -1.07316 0.00010 0.00000 -0.00277 -0.00277 -1.07593 D4 -0.17296 -0.00008 0.00000 -0.00446 -0.00446 -0.17742 D5 -2.41915 0.00000 0.00000 -0.00503 -0.00503 -2.42418 D6 1.83670 0.00001 0.00000 -0.00520 -0.00520 1.83150 D7 -0.05092 -0.00001 0.00000 0.00231 0.00231 -0.04861 D8 -3.02502 -0.00003 0.00000 0.00192 0.00192 -3.02310 D9 -2.95180 0.00009 0.00000 0.00472 0.00472 -2.94708 D10 0.35729 0.00007 0.00000 0.00433 0.00433 0.36162 D11 -2.87549 -0.00009 0.00000 0.00071 0.00071 -2.87478 D12 1.38110 -0.00009 0.00000 0.00094 0.00094 1.38205 D13 -0.74121 -0.00009 0.00000 0.00104 0.00104 -0.74017 D14 1.17423 0.00000 0.00000 0.00036 0.00036 1.17458 D15 -0.85237 0.00000 0.00000 0.00059 0.00059 -0.85178 D16 -2.97468 0.00001 0.00000 0.00069 0.00069 -2.97399 D17 -1.18271 0.00006 0.00000 -0.00286 -0.00286 -1.18557 D18 3.07387 0.00007 0.00000 -0.00262 -0.00262 3.07125 D19 0.95156 0.00007 0.00000 -0.00253 -0.00253 0.94903 D20 1.52278 -0.00004 0.00000 0.00318 0.00318 1.52596 D21 -1.76382 -0.00016 0.00000 -0.00484 -0.00484 -1.76866 D22 -2.79012 0.00004 0.00000 0.00107 0.00107 -2.78905 D23 0.20646 -0.00007 0.00000 -0.00695 -0.00695 0.19951 D24 -0.44071 -0.00002 0.00000 0.00397 0.00397 -0.43674 D25 2.55587 -0.00014 0.00000 -0.00405 -0.00405 2.55182 D26 3.13579 0.00003 0.00000 -0.00145 -0.00145 3.13434 D27 -0.17160 0.00004 0.00000 -0.00111 -0.00111 -0.17271 D28 -0.97889 -0.00006 0.00000 -0.00097 -0.00097 -0.97986 D29 1.99690 -0.00004 0.00000 -0.00063 -0.00063 1.99628 D30 1.03242 -0.00003 0.00000 -0.00065 -0.00065 1.03176 D31 -2.27497 -0.00002 0.00000 -0.00031 -0.00031 -2.27528 D32 1.11142 0.00007 0.00000 -0.00031 -0.00031 1.11112 D33 -3.05346 0.00007 0.00000 -0.00040 -0.00040 -3.05386 D34 -1.00567 0.00007 0.00000 -0.00053 -0.00053 -1.00620 D35 -2.98696 0.00001 0.00000 0.00010 0.00010 -2.98686 D36 -0.86866 0.00001 0.00000 0.00001 0.00001 -0.86866 D37 1.17913 0.00001 0.00000 -0.00012 -0.00012 1.17901 D38 -0.86459 -0.00009 0.00000 0.00073 0.00073 -0.86386 D39 1.25371 -0.00009 0.00000 0.00064 0.00064 1.25434 D40 -2.98169 -0.00009 0.00000 0.00051 0.00051 -2.98117 D41 -0.63694 0.00011 0.00000 0.00025 0.00026 -0.63668 D42 -2.60856 0.00009 0.00000 0.00053 0.00053 -2.60803 D43 1.61372 0.00025 0.00000 0.00099 0.00099 1.61471 D44 -2.77839 -0.00001 0.00000 0.00100 0.00101 -2.77739 D45 1.53317 -0.00004 0.00000 0.00128 0.00128 1.53445 D46 -0.52773 0.00012 0.00000 0.00174 0.00174 -0.52600 D47 1.36311 0.00003 0.00000 0.00035 0.00035 1.36346 D48 -0.60851 0.00001 0.00000 0.00063 0.00063 -0.60789 D49 -2.66942 0.00017 0.00000 0.00109 0.00109 -2.66833 D50 -0.24519 -0.00004 0.00000 0.00020 0.00020 -0.24500 D51 -2.35478 -0.00002 0.00000 0.00055 0.00055 -2.35423 D52 1.85962 -0.00002 0.00000 0.00055 0.00055 1.86017 D53 1.87038 -0.00001 0.00000 0.00045 0.00045 1.87083 D54 -0.23920 0.00001 0.00000 0.00080 0.00080 -0.23840 D55 -2.30799 0.00001 0.00000 0.00080 0.00080 -2.30719 D56 -2.33965 -0.00001 0.00000 0.00037 0.00037 -2.33928 D57 1.83395 0.00001 0.00000 0.00072 0.00072 1.83468 D58 -0.23483 0.00001 0.00000 0.00072 0.00072 -0.23411 D59 -0.65393 0.00003 0.00000 -0.00265 -0.00265 -0.65658 D60 2.63215 0.00016 0.00000 0.00547 0.00547 2.63762 D61 1.34996 -0.00009 0.00000 -0.00206 -0.00206 1.34790 D62 -1.64715 0.00004 0.00000 0.00606 0.00606 -1.64108 D63 -2.89656 -0.00025 0.00000 -0.00208 -0.00208 -2.89864 D64 0.38952 -0.00013 0.00000 0.00604 0.00604 0.39556 D65 -1.16963 -0.00035 0.00000 -0.00490 -0.00490 -1.17453 D66 0.94430 -0.00025 0.00000 -0.00517 -0.00517 0.93913 D67 3.00514 -0.00024 0.00000 -0.00516 -0.00516 2.99998 D68 -2.33122 -0.00006 0.00000 0.00673 0.00673 -2.32448 D69 1.98222 -0.00006 0.00000 0.00693 0.00693 1.98914 D70 -0.16986 -0.00020 0.00000 0.00620 0.00620 -0.16366 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.012213 0.001800 NO RMS Displacement 0.002179 0.001200 NO Predicted change in Energy=-2.483759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126361 1.903670 -0.001182 2 6 0 -3.710312 1.224616 -1.242745 3 6 0 -2.603562 -0.409428 0.482591 4 6 0 -2.519316 1.055168 0.880209 5 1 0 -3.015291 2.980912 0.029958 6 1 0 -4.133934 1.944914 -1.944046 7 1 0 -2.109990 -1.081004 1.188063 8 1 0 -2.155079 1.370782 1.850786 9 6 0 -4.683390 0.084441 -0.866733 10 1 0 -4.862021 -0.541875 -1.748794 11 1 0 -5.644140 0.531050 -0.591898 12 6 0 -4.107472 -0.756618 0.305444 13 1 0 -4.220834 -1.828143 0.105300 14 1 0 -4.645527 -0.545609 1.235417 15 6 0 -1.911407 -0.494884 -0.915521 16 6 0 -2.334666 0.808177 -1.552050 17 6 0 0.247213 0.316536 -0.320874 18 1 0 -2.372448 -1.305138 -1.505415 19 1 0 -1.726820 1.313574 -2.291894 20 1 0 1.079790 0.460041 -1.039566 21 1 0 0.677647 -0.107793 0.610374 22 8 0 -0.555200 -0.795458 -0.918350 23 8 0 -0.518539 1.384766 -0.126698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530880 0.000000 3 C 2.420284 2.621408 0.000000 4 C 1.365763 2.440106 1.519947 0.000000 5 H 1.083401 2.277588 3.445113 2.162731 0.000000 6 H 2.188978 1.090921 3.711271 3.372692 2.494263 7 H 3.369806 3.712916 1.091934 2.196714 4.319715 8 H 2.158042 3.465552 2.289594 1.083652 2.578352 9 C 2.546195 1.545401 2.527897 2.945731 3.460658 10 H 3.470929 2.168641 3.177618 3.866583 4.357109 11 H 2.927839 2.155070 3.359188 3.493755 3.646831 12 C 2.851969 2.545567 1.553598 2.476926 3.903573 13 H 3.890454 3.375973 2.184186 3.436441 4.958429 14 H 3.136241 3.185845 2.180577 2.685039 4.067819 15 C 2.839928 2.509943 1.562401 2.448849 3.767446 16 C 2.057202 1.470202 2.386342 2.451731 2.772504 17 C 3.741952 4.163708 3.049507 3.105135 4.226809 18 H 3.623197 2.873766 2.192687 3.359139 4.597918 19 H 2.748507 2.245633 3.381594 3.279796 3.135470 20 H 4.566620 4.854991 4.079218 4.122291 4.926293 21 H 4.346316 4.946064 3.297521 3.412603 4.849203 22 O 3.838927 3.760407 2.511462 3.243051 4.605682 23 O 2.661908 3.385059 2.817390 2.263980 2.967489 6 7 8 9 10 6 H 0.000000 7 H 4.802358 0.000000 8 H 4.318130 2.540175 0.000000 9 C 2.218978 3.493256 3.928350 0.000000 10 H 2.598529 4.060722 4.893135 1.096455 0.000000 11 H 2.471445 4.272844 4.341130 1.094548 1.761047 12 C 3.515563 2.207754 3.275019 1.553403 2.198943 13 H 4.294570 2.487218 4.188936 2.194717 2.345905 14 H 4.071046 2.591879 3.202119 2.194864 2.992056 15 C 3.456893 2.192724 3.345526 2.832294 3.066378 16 C 2.164070 3.335821 3.453704 2.551461 2.872084 17 C 4.947803 3.128324 3.405664 4.966153 5.374020 18 H 3.722644 2.715501 4.297893 2.771155 2.615297 19 H 2.512725 4.241571 4.165150 3.504733 3.683358 20 H 5.495986 4.184716 4.432602 5.777992 6.067286 21 H 5.821510 3.008618 3.427702 5.564127 6.036722 22 O 4.622665 2.633607 3.862683 4.221237 4.393478 23 O 4.085046 3.215795 2.566885 4.425435 5.020854 11 12 13 14 15 11 H 0.000000 12 C 2.196511 0.000000 13 H 2.842125 1.095935 0.000000 14 H 2.344249 1.094933 1.761369 0.000000 15 C 3.884658 2.526254 2.855365 3.479155 0.000000 16 C 3.457067 3.006943 3.640689 3.865590 1.510723 17 C 5.901484 4.528489 4.974406 5.206173 2.381522 18 H 3.861357 2.567176 2.506885 3.640870 1.103198 19 H 4.341397 4.086485 4.673011 4.941390 2.280130 20 H 6.739191 5.495180 5.885841 6.242287 3.142377 21 H 6.466728 4.838524 5.216303 5.377596 3.030082 22 O 5.269109 3.757368 3.943498 4.629462 1.389119 23 O 5.216994 4.201513 4.907504 4.755390 2.468888 16 17 18 19 20 16 C 0.000000 17 C 2.902345 0.000000 18 H 2.114167 3.300846 0.000000 19 H 1.082715 2.962400 2.809455 0.000000 20 H 3.470210 1.109188 3.905230 3.189656 0.000000 21 H 3.819569 1.110203 3.900420 4.028015 1.790658 22 O 2.477846 1.495785 1.976565 2.776208 2.064985 23 O 2.379580 1.328608 3.545903 2.480542 2.059879 21 22 23 21 H 0.000000 22 O 2.080815 0.000000 23 O 2.049846 2.319792 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.805529 1.533744 0.391383 2 6 0 -1.390658 0.858012 -0.851438 3 6 0 -0.283789 -0.780813 0.869280 4 6 0 -0.198432 0.682775 1.270355 5 1 0 -0.693805 2.610843 0.425035 6 1 0 -1.814296 1.580238 -1.550743 7 1 0 0.209829 -1.454368 1.572831 8 1 0 0.166600 0.995847 2.241457 9 6 0 -2.364171 -0.282489 -0.477548 10 1 0 -2.543724 -0.906583 -1.360996 11 1 0 -3.324486 0.164024 -0.201040 12 6 0 -1.788014 -1.126695 0.692247 13 1 0 -1.902133 -2.197669 0.489606 14 1 0 -2.325362 -0.917599 1.623061 15 6 0 0.407439 -0.863324 -0.529467 16 6 0 -0.015452 0.441508 -1.162604 17 6 0 2.566909 -0.054600 0.065768 18 1 0 -0.054449 -1.671891 -1.121011 19 1 0 0.592228 0.948320 -1.901616 20 1 0 3.399120 0.090139 -0.653101 21 1 0 2.997676 -0.481413 0.995725 22 8 0 1.763467 -1.164686 -0.533868 23 8 0 1.801907 1.013612 0.262985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1721087 1.0845377 0.9889685 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 667.1312913924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TSEndoB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001195 -0.000120 0.000315 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.458532561 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0092 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 0.000004455 0.000002001 -0.000005022 2 6 -0.000003574 -0.000001051 -0.000001456 3 6 0.000000299 0.000000118 0.000001394 4 6 0.000000444 -0.000000744 0.000000747 5 1 -0.000000852 0.000000427 -0.000000890 6 1 -0.000000694 -0.000000798 -0.000000360 7 1 0.000000623 0.000001091 0.000000792 8 1 0.000000979 0.000001310 -0.000000753 9 6 0.000000348 0.000000116 0.000001195 10 1 -0.000000450 -0.000000823 0.000001362 11 1 -0.000000199 -0.000000435 0.000001056 12 6 -0.000000478 -0.000000446 0.000001426 13 1 0.000000321 0.000000387 0.000002072 14 1 0.000000489 0.000001403 0.000001091 15 6 -0.000000573 -0.000001594 -0.000001528 16 6 -0.000001180 0.000000427 0.000003706 17 6 0.000000019 -0.000002076 -0.000000207 18 1 -0.000000440 -0.000001100 0.000001186 19 1 0.000000357 -0.000001238 -0.000001045 20 1 -0.000000094 -0.000000129 -0.000001409 21 1 0.000000293 -0.000000021 -0.000000788 22 8 0.000001394 0.000002098 0.000000366 23 8 -0.000001488 0.000001078 -0.000002932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005022 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004025 RMS 0.000000719 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.23926 0.00260 0.00456 0.00906 0.01044 Eigenvalues --- 0.01212 0.01589 0.01804 0.02269 0.02685 Eigenvalues --- 0.03514 0.03634 0.04045 0.04274 0.04409 Eigenvalues --- 0.04488 0.04847 0.05536 0.06633 0.06813 Eigenvalues --- 0.06949 0.07310 0.07696 0.08171 0.08627 Eigenvalues --- 0.09532 0.09693 0.09721 0.10273 0.10707 Eigenvalues --- 0.10752 0.11136 0.12274 0.16544 0.18293 Eigenvalues --- 0.19213 0.20252 0.21463 0.22764 0.22879 Eigenvalues --- 0.24518 0.24782 0.24890 0.26684 0.26820 Eigenvalues --- 0.29112 0.29316 0.31001 0.31244 0.32533 Eigenvalues --- 0.33154 0.33444 0.34018 0.34236 0.34603 Eigenvalues --- 0.34755 0.36880 0.36989 0.37381 0.39391 Eigenvalues --- 0.46009 0.53992 1.21726 Eigenvectors required to have negative eigenvalues: D65 A6 D66 D67 A12 1 -0.30655 0.30034 -0.27292 -0.25126 0.20208 A33 A35 D41 D20 R2 1 0.19856 -0.17677 0.15484 -0.15181 -0.15169 RFO step: Lambda0=2.007126410D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001021 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 2.89294 0.00000 0.00000 0.00000 0.00000 2.89294 R2 2.58092 0.00000 0.00000 0.00000 0.00000 2.58092 R3 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 R4 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R5 2.92038 0.00000 0.00000 0.00000 0.00000 2.92038 R6 2.77828 0.00000 0.00000 0.00000 0.00000 2.77828 R7 2.87228 0.00000 0.00000 0.00000 0.00000 2.87228 R8 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R9 2.93588 0.00000 0.00000 0.00000 0.00000 2.93588 R10 2.95251 0.00000 0.00000 0.00001 0.00001 2.95252 R11 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R12 2.07200 0.00000 0.00000 0.00000 0.00000 2.07200 R13 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R14 2.93551 0.00000 0.00000 0.00000 0.00000 2.93551 R15 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 R16 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R17 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R18 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 R19 2.62505 0.00000 0.00000 0.00000 0.00000 2.62506 R20 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 R21 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 R22 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 R23 2.82662 0.00000 0.00000 -0.00001 -0.00001 2.82661 R24 2.51070 0.00000 0.00000 0.00001 0.00001 2.51071 A1 2.00133 0.00000 0.00000 0.00000 0.00000 2.00133 A2 2.09840 0.00000 0.00000 0.00001 0.00001 2.09841 A3 2.15750 0.00000 0.00000 0.00001 0.00001 2.15751 A4 1.95693 0.00000 0.00000 0.00000 0.00000 1.95693 A5 1.94993 0.00000 0.00000 0.00001 0.00001 1.94994 A6 1.51011 0.00000 0.00000 -0.00002 -0.00002 1.51009 A7 1.98127 0.00000 0.00000 0.00000 0.00000 1.98127 A8 1.99887 0.00000 0.00000 0.00000 0.00000 1.99887 A9 2.01681 0.00000 0.00000 0.00000 0.00000 2.01681 A10 1.98075 0.00000 0.00000 0.00000 0.00000 1.98075 A11 1.87425 0.00000 0.00000 0.00000 0.00000 1.87425 A12 1.83614 0.00000 0.00000 0.00000 0.00000 1.83614 A13 1.95388 0.00000 0.00000 0.00000 0.00000 1.95388 A14 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A15 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A16 1.98798 0.00000 0.00000 0.00000 0.00000 1.98798 A17 2.14893 0.00000 0.00000 0.00000 0.00000 2.14893 A18 2.13362 0.00000 0.00000 0.00000 0.00000 2.13362 A19 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A20 1.88888 0.00000 0.00000 0.00000 0.00000 1.88888 A21 1.92796 0.00000 0.00000 0.00001 0.00001 1.92796 A22 1.86719 0.00000 0.00000 0.00000 0.00000 1.86718 A23 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A24 1.93572 0.00000 0.00000 0.00000 0.00000 1.93571 A25 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A26 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A27 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A28 1.93180 0.00000 0.00000 0.00000 0.00000 1.93181 A29 1.93304 0.00000 0.00000 0.00000 0.00000 1.93304 A30 1.86785 0.00000 0.00000 0.00000 0.00000 1.86785 A31 1.77802 0.00000 0.00000 0.00000 0.00000 1.77801 A32 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A33 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 A34 1.86619 0.00000 0.00000 0.00001 0.00001 1.86620 A35 2.04801 0.00000 0.00000 -0.00001 -0.00001 2.04800 A36 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A37 2.00185 0.00000 0.00000 0.00000 0.00000 2.00185 A38 2.13749 0.00000 0.00000 0.00000 0.00000 2.13749 A39 2.13323 0.00000 0.00000 -0.00001 -0.00001 2.13322 A40 1.87751 0.00000 0.00000 0.00000 0.00000 1.87751 A41 1.81320 0.00000 0.00000 0.00000 0.00000 1.81320 A42 2.00788 0.00000 0.00000 0.00000 0.00000 2.00788 A43 1.83268 0.00000 0.00000 0.00001 0.00001 1.83268 A44 1.99124 0.00000 0.00000 0.00000 0.00000 1.99124 A45 1.92508 0.00000 0.00000 -0.00001 -0.00001 1.92507 A46 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 D1 -3.08485 0.00000 0.00000 -0.00002 -0.00002 -3.08487 D2 0.95157 0.00000 0.00000 -0.00003 -0.00003 0.95154 D3 -1.07593 0.00000 0.00000 -0.00002 -0.00002 -1.07596 D4 -0.17742 0.00000 0.00000 0.00005 0.00005 -0.17737 D5 -2.42418 0.00000 0.00000 0.00003 0.00003 -2.42415 D6 1.83150 0.00000 0.00000 0.00004 0.00004 1.83154 D7 -0.04861 0.00000 0.00000 0.00003 0.00003 -0.04857 D8 -3.02310 0.00000 0.00000 0.00000 0.00000 -3.02310 D9 -2.94708 0.00000 0.00000 -0.00003 -0.00003 -2.94711 D10 0.36162 0.00000 0.00000 -0.00007 -0.00007 0.36155 D11 -2.87478 0.00000 0.00000 0.00001 0.00001 -2.87477 D12 1.38205 0.00000 0.00000 0.00001 0.00001 1.38206 D13 -0.74017 0.00000 0.00000 0.00001 0.00001 -0.74016 D14 1.17458 0.00000 0.00000 0.00000 0.00000 1.17458 D15 -0.85178 0.00000 0.00000 0.00000 0.00000 -0.85178 D16 -2.97399 0.00000 0.00000 0.00000 0.00000 -2.97400 D17 -1.18557 0.00000 0.00000 -0.00001 -0.00001 -1.18558 D18 3.07125 0.00000 0.00000 -0.00001 -0.00001 3.07124 D19 0.94903 0.00000 0.00000 -0.00001 -0.00001 0.94902 D20 1.52596 0.00000 0.00000 0.00002 0.00002 1.52598 D21 -1.76866 0.00000 0.00000 -0.00002 -0.00002 -1.76868 D22 -2.78905 0.00000 0.00000 0.00001 0.00001 -2.78904 D23 0.19951 0.00000 0.00000 -0.00003 -0.00003 0.19948 D24 -0.43674 0.00000 0.00000 0.00002 0.00002 -0.43672 D25 2.55182 0.00000 0.00000 -0.00002 -0.00002 2.55180 D26 3.13434 0.00000 0.00000 -0.00002 -0.00002 3.13432 D27 -0.17271 0.00000 0.00000 0.00002 0.00002 -0.17269 D28 -0.97986 0.00000 0.00000 -0.00002 -0.00002 -0.97988 D29 1.99628 0.00000 0.00000 0.00001 0.00001 1.99629 D30 1.03176 0.00000 0.00000 -0.00002 -0.00002 1.03174 D31 -2.27528 0.00000 0.00000 0.00001 0.00001 -2.27527 D32 1.11112 0.00000 0.00000 0.00000 0.00000 1.11111 D33 -3.05386 0.00000 0.00000 0.00000 0.00000 -3.05386 D34 -1.00620 0.00000 0.00000 0.00000 0.00000 -1.00619 D35 -2.98686 0.00000 0.00000 0.00000 0.00000 -2.98687 D36 -0.86866 0.00000 0.00000 0.00000 0.00000 -0.86866 D37 1.17901 0.00000 0.00000 0.00000 0.00000 1.17901 D38 -0.86386 0.00000 0.00000 0.00000 0.00000 -0.86386 D39 1.25434 0.00000 0.00000 0.00000 0.00000 1.25434 D40 -2.98117 0.00000 0.00000 0.00001 0.00001 -2.98117 D41 -0.63668 0.00000 0.00000 0.00001 0.00001 -0.63667 D42 -2.60803 0.00000 0.00000 0.00000 0.00000 -2.60803 D43 1.61471 0.00000 0.00000 0.00000 0.00000 1.61471 D44 -2.77739 0.00000 0.00000 0.00001 0.00001 -2.77737 D45 1.53445 0.00000 0.00000 0.00000 0.00000 1.53445 D46 -0.52600 0.00000 0.00000 0.00000 0.00000 -0.52600 D47 1.36346 0.00000 0.00000 0.00001 0.00001 1.36347 D48 -0.60789 0.00000 0.00000 0.00000 0.00000 -0.60789 D49 -2.66833 0.00000 0.00000 0.00000 0.00000 -2.66833 D50 -0.24500 0.00000 0.00000 0.00000 0.00000 -0.24500 D51 -2.35423 0.00000 0.00000 0.00000 0.00000 -2.35423 D52 1.86017 0.00000 0.00000 0.00000 0.00000 1.86017 D53 1.87083 0.00000 0.00000 0.00000 0.00000 1.87083 D54 -0.23840 0.00000 0.00000 0.00000 0.00000 -0.23840 D55 -2.30719 0.00000 0.00000 -0.00001 -0.00001 -2.30719 D56 -2.33928 0.00000 0.00000 -0.00001 -0.00001 -2.33928 D57 1.83468 0.00000 0.00000 -0.00001 -0.00001 1.83467 D58 -0.23411 0.00000 0.00000 -0.00001 -0.00001 -0.23412 D59 -0.65658 0.00000 0.00000 -0.00002 -0.00002 -0.65660 D60 2.63762 0.00000 0.00000 0.00002 0.00002 2.63764 D61 1.34790 0.00000 0.00000 -0.00002 -0.00002 1.34788 D62 -1.64108 0.00000 0.00000 0.00003 0.00003 -1.64106 D63 -2.89864 0.00000 0.00000 -0.00001 -0.00001 -2.89866 D64 0.39556 0.00000 0.00000 0.00003 0.00003 0.39559 D65 -1.17453 0.00000 0.00000 0.00000 0.00000 -1.17453 D66 0.93913 0.00000 0.00000 -0.00001 -0.00001 0.93912 D67 2.99998 0.00000 0.00000 -0.00001 -0.00001 2.99998 D68 -2.32448 0.00000 0.00000 -0.00003 -0.00003 -2.32451 D69 1.98914 0.00000 0.00000 -0.00003 -0.00003 1.98911 D70 -0.16366 0.00000 0.00000 -0.00002 -0.00002 -0.16369 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.507354D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3658 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5454 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4702 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5199 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5536 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5624 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0837 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0965 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5534 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0959 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5107 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1032 -DE/DX = 0.0 ! ! R19 R(15,22) 1.3891 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0827 -DE/DX = 0.0 ! ! R21 R(17,20) 1.1092 -DE/DX = 0.0 ! ! R22 R(17,21) 1.1102 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4958 -DE/DX = 0.0 ! ! R24 R(17,23) 1.3286 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6675 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2296 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.6156 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.1237 -DE/DX = 0.0 ! ! A5 A(1,2,9) 111.7227 -DE/DX = 0.0 ! ! A6 A(1,2,16) 86.5229 -DE/DX = 0.0 ! ! A7 A(6,2,9) 113.5182 -DE/DX = 0.0 ! ! A8 A(6,2,16) 114.5268 -DE/DX = 0.0 ! ! A9 A(9,2,16) 115.5547 -DE/DX = 0.0 ! ! A10 A(4,3,7) 113.4888 -DE/DX = 0.0 ! ! A11 A(4,3,12) 107.3867 -DE/DX = 0.0 ! ! A12 A(4,3,15) 105.2031 -DE/DX = 0.0 ! ! A13 A(7,3,12) 111.9491 -DE/DX = 0.0 ! ! A14 A(7,3,15) 110.1363 -DE/DX = 0.0 ! ! A15 A(12,3,15) 108.3356 -DE/DX = 0.0 ! ! A16 A(1,4,3) 113.9026 -DE/DX = 0.0 ! ! A17 A(1,4,8) 123.1245 -DE/DX = 0.0 ! ! A18 A(3,4,8) 122.2475 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.1646 -DE/DX = 0.0 ! ! A20 A(2,9,11) 108.2248 -DE/DX = 0.0 ! ! A21 A(2,9,12) 110.4637 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9819 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9875 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9083 -DE/DX = 0.0 ! ! A25 A(3,12,9) 108.9009 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.8435 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.6198 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.6841 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.7551 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.0198 -DE/DX = 0.0 ! ! A31 A(3,15,16) 101.8729 -DE/DX = 0.0 ! ! A32 A(3,15,18) 109.4826 -DE/DX = 0.0 ! ! A33 A(3,15,22) 116.4981 -DE/DX = 0.0 ! ! A34 A(16,15,18) 106.925 -DE/DX = 0.0 ! ! A35 A(16,15,22) 117.3425 -DE/DX = 0.0 ! ! A36 A(18,15,22) 104.3593 -DE/DX = 0.0 ! ! A37 A(2,16,15) 114.6974 -DE/DX = 0.0 ! ! A38 A(2,16,19) 122.469 -DE/DX = 0.0 ! ! A39 A(15,16,19) 122.2249 -DE/DX = 0.0 ! ! A40 A(20,17,21) 107.5736 -DE/DX = 0.0 ! ! A41 A(20,17,22) 103.8887 -DE/DX = 0.0 ! ! A42 A(20,17,23) 115.043 -DE/DX = 0.0 ! ! A43 A(21,17,22) 105.0047 -DE/DX = 0.0 ! ! A44 A(21,17,23) 114.0899 -DE/DX = 0.0 ! ! A45 A(22,17,23) 110.2988 -DE/DX = 0.0 ! ! A46 A(15,22,17) 111.2272 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -176.7487 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 54.5212 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -61.6463 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -10.1652 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -138.8954 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 104.9371 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -2.785 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -173.2107 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -168.8552 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 20.7192 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -164.7126 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 79.1854 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -42.4087 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 67.2987 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -48.8033 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -170.3974 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -67.9283 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) 175.9698 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 54.3757 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 87.4312 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -101.3367 -DE/DX = 0.0 ! ! D22 D(6,2,16,15) -159.8008 -DE/DX = 0.0 ! ! D23 D(6,2,16,19) 11.4312 -DE/DX = 0.0 ! ! D24 D(9,2,16,15) -25.0234 -DE/DX = 0.0 ! ! D25 D(9,2,16,19) 146.2086 -DE/DX = 0.0 ! ! D26 D(7,3,4,1) 179.5845 -DE/DX = 0.0 ! ! D27 D(7,3,4,8) -9.8954 -DE/DX = 0.0 ! ! D28 D(12,3,4,1) -56.142 -DE/DX = 0.0 ! ! D29 D(12,3,4,8) 114.3781 -DE/DX = 0.0 ! ! D30 D(15,3,4,1) 59.1158 -DE/DX = 0.0 ! ! D31 D(15,3,4,8) -130.3641 -DE/DX = 0.0 ! ! D32 D(4,3,12,9) 63.6622 -DE/DX = 0.0 ! ! D33 D(4,3,12,13) -174.9735 -DE/DX = 0.0 ! ! D34 D(4,3,12,14) -57.6508 -DE/DX = 0.0 ! ! D35 D(7,3,12,9) -171.1346 -DE/DX = 0.0 ! ! D36 D(7,3,12,13) -49.7703 -DE/DX = 0.0 ! ! D37 D(7,3,12,14) 67.5524 -DE/DX = 0.0 ! ! D38 D(15,3,12,9) -49.4957 -DE/DX = 0.0 ! ! D39 D(15,3,12,13) 71.8686 -DE/DX = 0.0 ! ! D40 D(15,3,12,14) -170.8087 -DE/DX = 0.0 ! ! D41 D(4,3,15,16) -36.4791 -DE/DX = 0.0 ! ! D42 D(4,3,15,18) -149.4292 -DE/DX = 0.0 ! ! D43 D(4,3,15,22) 92.5161 -DE/DX = 0.0 ! ! D44 D(7,3,15,16) -159.1325 -DE/DX = 0.0 ! ! D45 D(7,3,15,18) 87.9175 -DE/DX = 0.0 ! ! D46 D(7,3,15,22) -30.1373 -DE/DX = 0.0 ! ! D47 D(12,3,15,16) 78.1208 -DE/DX = 0.0 ! ! D48 D(12,3,15,18) -34.8293 -DE/DX = 0.0 ! ! D49 D(12,3,15,22) -152.884 -DE/DX = 0.0 ! ! D50 D(2,9,12,3) -14.0373 -DE/DX = 0.0 ! ! D51 D(2,9,12,13) -134.8872 -DE/DX = 0.0 ! ! D52 D(2,9,12,14) 106.58 -DE/DX = 0.0 ! ! D53 D(10,9,12,3) 107.1907 -DE/DX = 0.0 ! ! D54 D(10,9,12,13) -13.6592 -DE/DX = 0.0 ! ! D55 D(10,9,12,14) -132.192 -DE/DX = 0.0 ! ! D56 D(11,9,12,3) -134.0308 -DE/DX = 0.0 ! ! D57 D(11,9,12,13) 105.1193 -DE/DX = 0.0 ! ! D58 D(11,9,12,14) -13.4135 -DE/DX = 0.0 ! ! D59 D(3,15,16,2) -37.6195 -DE/DX = 0.0 ! ! D60 D(3,15,16,19) 151.1246 -DE/DX = 0.0 ! ! D61 D(18,15,16,2) 77.2287 -DE/DX = 0.0 ! ! D62 D(18,15,16,19) -94.0271 -DE/DX = 0.0 ! ! D63 D(22,15,16,2) -166.0801 -DE/DX = 0.0 ! ! D64 D(22,15,16,19) 22.6641 -DE/DX = 0.0 ! ! D65 D(3,15,22,17) -67.2957 -DE/DX = 0.0 ! ! D66 D(16,15,22,17) 53.8081 -DE/DX = 0.0 ! ! D67 D(18,15,22,17) 171.8863 -DE/DX = 0.0 ! ! D68 D(20,17,22,15) -133.183 -DE/DX = 0.0 ! ! D69 D(21,17,22,15) 113.9695 -DE/DX = 0.0 ! ! D70 D(23,17,22,15) -9.3771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126361 1.903670 -0.001182 2 6 0 -3.710312 1.224616 -1.242745 3 6 0 -2.603562 -0.409428 0.482591 4 6 0 -2.519316 1.055168 0.880209 5 1 0 -3.015291 2.980912 0.029958 6 1 0 -4.133934 1.944914 -1.944046 7 1 0 -2.109990 -1.081004 1.188063 8 1 0 -2.155079 1.370782 1.850786 9 6 0 -4.683390 0.084441 -0.866733 10 1 0 -4.862021 -0.541875 -1.748794 11 1 0 -5.644140 0.531050 -0.591898 12 6 0 -4.107472 -0.756618 0.305444 13 1 0 -4.220834 -1.828143 0.105300 14 1 0 -4.645527 -0.545609 1.235417 15 6 0 -1.911407 -0.494884 -0.915521 16 6 0 -2.334666 0.808177 -1.552050 17 6 0 0.247213 0.316536 -0.320874 18 1 0 -2.372448 -1.305138 -1.505415 19 1 0 -1.726820 1.313574 -2.291894 20 1 0 1.079790 0.460041 -1.039566 21 1 0 0.677647 -0.107793 0.610374 22 8 0 -0.555200 -0.795458 -0.918350 23 8 0 -0.518539 1.384766 -0.126698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530880 0.000000 3 C 2.420284 2.621408 0.000000 4 C 1.365763 2.440106 1.519947 0.000000 5 H 1.083401 2.277588 3.445113 2.162731 0.000000 6 H 2.188978 1.090921 3.711271 3.372692 2.494263 7 H 3.369806 3.712916 1.091934 2.196714 4.319715 8 H 2.158042 3.465552 2.289594 1.083652 2.578352 9 C 2.546195 1.545401 2.527897 2.945731 3.460658 10 H 3.470929 2.168641 3.177618 3.866583 4.357109 11 H 2.927839 2.155070 3.359188 3.493755 3.646831 12 C 2.851969 2.545567 1.553598 2.476926 3.903573 13 H 3.890454 3.375973 2.184186 3.436441 4.958429 14 H 3.136241 3.185845 2.180577 2.685039 4.067819 15 C 2.839928 2.509943 1.562401 2.448849 3.767446 16 C 2.057202 1.470202 2.386342 2.451731 2.772504 17 C 3.741952 4.163708 3.049507 3.105135 4.226809 18 H 3.623197 2.873766 2.192687 3.359139 4.597918 19 H 2.748507 2.245633 3.381594 3.279796 3.135470 20 H 4.566620 4.854991 4.079218 4.122291 4.926293 21 H 4.346316 4.946064 3.297521 3.412603 4.849203 22 O 3.838927 3.760407 2.511462 3.243051 4.605682 23 O 2.661908 3.385059 2.817390 2.263980 2.967489 6 7 8 9 10 6 H 0.000000 7 H 4.802358 0.000000 8 H 4.318130 2.540175 0.000000 9 C 2.218978 3.493256 3.928350 0.000000 10 H 2.598529 4.060722 4.893135 1.096455 0.000000 11 H 2.471445 4.272844 4.341130 1.094548 1.761047 12 C 3.515563 2.207754 3.275019 1.553403 2.198943 13 H 4.294570 2.487218 4.188936 2.194717 2.345905 14 H 4.071046 2.591879 3.202119 2.194864 2.992056 15 C 3.456893 2.192724 3.345526 2.832294 3.066378 16 C 2.164070 3.335821 3.453704 2.551461 2.872084 17 C 4.947803 3.128324 3.405664 4.966153 5.374020 18 H 3.722644 2.715501 4.297893 2.771155 2.615297 19 H 2.512725 4.241571 4.165150 3.504733 3.683358 20 H 5.495986 4.184716 4.432602 5.777992 6.067286 21 H 5.821510 3.008618 3.427702 5.564127 6.036722 22 O 4.622665 2.633607 3.862683 4.221237 4.393478 23 O 4.085046 3.215795 2.566885 4.425435 5.020854 11 12 13 14 15 11 H 0.000000 12 C 2.196511 0.000000 13 H 2.842125 1.095935 0.000000 14 H 2.344249 1.094933 1.761369 0.000000 15 C 3.884658 2.526254 2.855365 3.479155 0.000000 16 C 3.457067 3.006943 3.640689 3.865590 1.510723 17 C 5.901484 4.528489 4.974406 5.206173 2.381522 18 H 3.861357 2.567176 2.506885 3.640870 1.103198 19 H 4.341397 4.086485 4.673011 4.941390 2.280130 20 H 6.739191 5.495180 5.885841 6.242287 3.142377 21 H 6.466728 4.838524 5.216303 5.377596 3.030082 22 O 5.269109 3.757368 3.943498 4.629462 1.389119 23 O 5.216994 4.201513 4.907504 4.755390 2.468888 16 17 18 19 20 16 C 0.000000 17 C 2.902345 0.000000 18 H 2.114167 3.300846 0.000000 19 H 1.082715 2.962400 2.809455 0.000000 20 H 3.470210 1.109188 3.905230 3.189656 0.000000 21 H 3.819569 1.110203 3.900420 4.028015 1.790658 22 O 2.477846 1.495785 1.976565 2.776208 2.064985 23 O 2.379580 1.328608 3.545903 2.480542 2.059879 21 22 23 21 H 0.000000 22 O 2.080815 0.000000 23 O 2.049846 2.319792 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.805529 1.533744 0.391383 2 6 0 -1.390658 0.858012 -0.851438 3 6 0 -0.283789 -0.780813 0.869280 4 6 0 -0.198432 0.682775 1.270355 5 1 0 -0.693805 2.610843 0.425035 6 1 0 -1.814296 1.580238 -1.550743 7 1 0 0.209829 -1.454368 1.572831 8 1 0 0.166600 0.995847 2.241457 9 6 0 -2.364171 -0.282489 -0.477548 10 1 0 -2.543724 -0.906583 -1.360996 11 1 0 -3.324486 0.164024 -0.201040 12 6 0 -1.788014 -1.126695 0.692247 13 1 0 -1.902133 -2.197669 0.489606 14 1 0 -2.325362 -0.917599 1.623061 15 6 0 0.407439 -0.863324 -0.529467 16 6 0 -0.015452 0.441508 -1.162604 17 6 0 2.566909 -0.054600 0.065768 18 1 0 -0.054449 -1.671891 -1.121011 19 1 0 0.592228 0.948320 -1.901616 20 1 0 3.399120 0.090139 -0.653101 21 1 0 2.997676 -0.481413 0.995725 22 8 0 1.763467 -1.164686 -0.533868 23 8 0 1.801907 1.013612 0.262985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1721087 1.0845377 0.9889685 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11706 -19.06963 -10.25662 -10.24576 -10.23137 Alpha occ. eigenvalues -- -10.22333 -10.21977 -10.20373 -10.20286 -10.20036 Alpha occ. eigenvalues -- -10.19795 -1.01756 -0.91703 -0.89512 -0.77868 Alpha occ. eigenvalues -- -0.76008 -0.73564 -0.63859 -0.61756 -0.60032 Alpha occ. eigenvalues -- -0.57209 -0.53112 -0.51152 -0.48425 -0.46032 Alpha occ. eigenvalues -- -0.45172 -0.42894 -0.42424 -0.41324 -0.40805 Alpha occ. eigenvalues -- -0.40005 -0.38172 -0.37617 -0.34857 -0.33444 Alpha occ. eigenvalues -- -0.33216 -0.30714 -0.27337 -0.24174 -0.19943 Alpha occ. eigenvalues -- -0.19120 Alpha virt. eigenvalues -- -0.07543 0.03127 0.07182 0.09507 0.10925 Alpha virt. eigenvalues -- 0.12821 0.14015 0.14441 0.15398 0.16002 Alpha virt. eigenvalues -- 0.16867 0.17306 0.17724 0.18973 0.19939 Alpha virt. eigenvalues -- 0.20916 0.21026 0.22178 0.23783 0.25509 Alpha virt. eigenvalues -- 0.26048 0.28473 0.31252 0.32609 0.35524 Alpha virt. eigenvalues -- 0.38252 0.48518 0.51035 0.51645 0.53717 Alpha virt. eigenvalues -- 0.54233 0.55659 0.56179 0.58482 0.59181 Alpha virt. eigenvalues -- 0.61275 0.61826 0.63197 0.64927 0.66179 Alpha virt. eigenvalues -- 0.67671 0.68911 0.71395 0.74633 0.76845 Alpha virt. eigenvalues -- 0.77432 0.79914 0.81832 0.82364 0.83208 Alpha virt. eigenvalues -- 0.83989 0.84725 0.85823 0.86004 0.86135 Alpha virt. eigenvalues -- 0.86785 0.88066 0.91179 0.92861 0.93461 Alpha virt. eigenvalues -- 0.94193 0.95072 0.95529 0.98893 1.00654 Alpha virt. eigenvalues -- 1.03659 1.06869 1.11309 1.13414 1.17021 Alpha virt. eigenvalues -- 1.19900 1.22107 1.26298 1.32334 1.36336 Alpha virt. eigenvalues -- 1.39996 1.42993 1.46774 1.47963 1.51771 Alpha virt. eigenvalues -- 1.55433 1.55649 1.60321 1.60853 1.64859 Alpha virt. eigenvalues -- 1.67468 1.68286 1.71480 1.74112 1.76513 Alpha virt. eigenvalues -- 1.79017 1.82106 1.83339 1.85364 1.89372 Alpha virt. eigenvalues -- 1.90280 1.91643 1.93818 1.95694 2.00012 Alpha virt. eigenvalues -- 2.04511 2.05311 2.06190 2.07108 2.10078 Alpha virt. eigenvalues -- 2.12399 2.13338 2.18331 2.20005 2.20346 Alpha virt. eigenvalues -- 2.21809 2.25724 2.28579 2.33206 2.34463 Alpha virt. eigenvalues -- 2.37438 2.39895 2.43079 2.43895 2.46206 Alpha virt. eigenvalues -- 2.47230 2.49839 2.54008 2.55895 2.59915 Alpha virt. eigenvalues -- 2.64906 2.66105 2.68835 2.72530 2.73263 Alpha virt. eigenvalues -- 2.78889 2.85705 2.86389 2.89239 2.90996 Alpha virt. eigenvalues -- 2.96268 3.06467 3.95604 4.12134 4.20298 Alpha virt. eigenvalues -- 4.33245 4.36434 4.37701 4.42449 4.57595 Alpha virt. eigenvalues -- 4.60269 4.66420 4.83854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092002 0.317468 -0.047779 0.579022 0.372395 -0.028248 2 C 0.317468 5.031498 0.002725 -0.053578 -0.040923 0.370155 3 C -0.047779 0.002725 5.162823 0.351367 0.005232 0.000001 4 C 0.579022 -0.053578 0.351367 4.885086 -0.035888 0.005154 5 H 0.372395 -0.040923 0.005232 -0.035888 0.546960 -0.005575 6 H -0.028248 0.370155 0.000001 0.005154 -0.005575 0.577680 7 H 0.005924 -0.000566 0.371985 -0.033958 -0.000127 0.000008 8 H -0.042054 0.005227 -0.037936 0.368120 -0.005004 -0.000074 9 C -0.031729 0.357465 -0.036255 -0.033110 0.003232 -0.035077 10 H 0.004434 -0.032623 -0.001869 0.000983 -0.000133 -0.000717 11 H -0.002974 -0.026736 0.001925 0.002261 0.000185 -0.002950 12 C -0.018804 -0.035226 0.315402 -0.031804 -0.000216 0.004669 13 H 0.000596 0.002936 -0.029868 0.005189 0.000010 -0.000146 14 H 0.002651 -0.000487 -0.029626 -0.004437 -0.000055 -0.000186 15 C -0.039407 -0.024404 0.311989 -0.028789 0.000067 0.003325 16 C 0.018249 0.319404 -0.056491 -0.022196 0.000200 -0.034019 17 C 0.003686 0.000807 -0.006269 0.003571 0.000024 -0.000011 18 H 0.003451 -0.003887 -0.055086 0.004942 0.000004 -0.000276 19 H 0.005547 -0.037141 0.005669 -0.000063 0.000160 -0.004898 20 H -0.000308 -0.000068 -0.000467 0.001441 -0.000009 -0.000002 21 H -0.000046 0.000018 0.001968 -0.006093 0.000011 0.000000 22 O 0.001076 0.003252 -0.041817 -0.000570 0.000016 -0.000035 23 O -0.052325 -0.002845 -0.018386 0.038175 0.000273 -0.000088 7 8 9 10 11 12 1 C 0.005924 -0.042054 -0.031729 0.004434 -0.002974 -0.018804 2 C -0.000566 0.005227 0.357465 -0.032623 -0.026736 -0.035226 3 C 0.371985 -0.037936 -0.036255 -0.001869 0.001925 0.315402 4 C -0.033958 0.368120 -0.033110 0.000983 0.002261 -0.031804 5 H -0.000127 -0.005004 0.003232 -0.000133 0.000185 -0.000216 6 H 0.000008 -0.000074 -0.035077 -0.000717 -0.002950 0.004669 7 H 0.573409 -0.004358 0.005315 -0.000156 -0.000131 -0.031802 8 H -0.004358 0.551696 -0.000139 0.000012 -0.000008 0.002437 9 C 0.005315 -0.000139 5.087857 0.361062 0.364793 0.344051 10 H -0.000156 0.000012 0.361062 0.593209 -0.034606 -0.031365 11 H -0.000131 -0.000008 0.364793 -0.034606 0.572336 -0.027857 12 C -0.031802 0.002437 0.344051 -0.031365 -0.027857 5.102765 13 H -0.003570 -0.000157 -0.032781 -0.007595 0.003684 0.362171 14 H -0.002056 0.000831 -0.030098 0.004487 -0.009226 0.364277 15 C -0.040163 0.003305 -0.021705 0.002776 0.000378 -0.017091 16 C 0.007820 0.001841 -0.039359 -0.004952 0.004860 -0.019521 17 C -0.000548 0.000349 0.000033 -0.000001 0.000000 0.000200 18 H -0.000638 -0.000156 0.002926 0.000042 -0.000031 -0.001859 19 H -0.000115 -0.000007 0.003831 0.000057 -0.000125 -0.000405 20 H -0.000045 -0.000036 -0.000001 0.000000 0.000000 0.000017 21 H 0.000534 0.000161 0.000002 0.000000 0.000000 -0.000111 22 O 0.002328 0.000088 -0.000008 -0.000014 0.000000 0.002326 23 O -0.001067 -0.004319 -0.000136 0.000006 0.000003 0.001063 13 14 15 16 17 18 1 C 0.000596 0.002651 -0.039407 0.018249 0.003686 0.003451 2 C 0.002936 -0.000487 -0.024404 0.319404 0.000807 -0.003887 3 C -0.029868 -0.029626 0.311989 -0.056491 -0.006269 -0.055086 4 C 0.005189 -0.004437 -0.028789 -0.022196 0.003571 0.004942 5 H 0.000010 -0.000055 0.000067 0.000200 0.000024 0.000004 6 H -0.000146 -0.000186 0.003325 -0.034019 -0.000011 -0.000276 7 H -0.003570 -0.002056 -0.040163 0.007820 -0.000548 -0.000638 8 H -0.000157 0.000831 0.003305 0.001841 0.000349 -0.000156 9 C -0.032781 -0.030098 -0.021705 -0.039359 0.000033 0.002926 10 H -0.007595 0.004487 0.002776 -0.004952 -0.000001 0.000042 11 H 0.003684 -0.009226 0.000378 0.004860 0.000000 -0.000031 12 C 0.362171 0.364277 -0.017091 -0.019521 0.000200 -0.001859 13 H 0.585558 -0.034732 -0.004896 0.001213 0.000000 0.003030 14 H -0.034732 0.585451 0.003670 -0.000148 0.000002 0.000064 15 C -0.004896 0.003670 4.776690 0.288427 -0.036619 0.372025 16 C 0.001213 -0.000148 0.288427 5.289014 -0.012722 -0.052030 17 C 0.000000 0.000002 -0.036619 -0.012722 4.649666 0.007532 18 H 0.003030 0.000064 0.372025 -0.052030 0.007532 0.610822 19 H 0.000010 0.000019 -0.028562 0.354844 0.001071 0.001252 20 H 0.000000 0.000000 0.005991 -0.001608 0.349049 -0.000220 21 H 0.000004 0.000003 0.000527 0.002152 0.346400 -0.000108 22 O 0.000076 -0.000064 0.279821 -0.045505 0.178153 -0.038895 23 O 0.000001 -0.000002 0.009956 0.043915 0.315637 0.001306 19 20 21 22 23 1 C 0.005547 -0.000308 -0.000046 0.001076 -0.052325 2 C -0.037141 -0.000068 0.000018 0.003252 -0.002845 3 C 0.005669 -0.000467 0.001968 -0.041817 -0.018386 4 C -0.000063 0.001441 -0.006093 -0.000570 0.038175 5 H 0.000160 -0.000009 0.000011 0.000016 0.000273 6 H -0.004898 -0.000002 0.000000 -0.000035 -0.000088 7 H -0.000115 -0.000045 0.000534 0.002328 -0.001067 8 H -0.000007 -0.000036 0.000161 0.000088 -0.004319 9 C 0.003831 -0.000001 0.000002 -0.000008 -0.000136 10 H 0.000057 0.000000 0.000000 -0.000014 0.000006 11 H -0.000125 0.000000 0.000000 0.000000 0.000003 12 C -0.000405 0.000017 -0.000111 0.002326 0.001063 13 H 0.000010 0.000000 0.000004 0.000076 0.000001 14 H 0.000019 0.000000 0.000003 -0.000064 -0.000002 15 C -0.028562 0.005991 0.000527 0.279821 0.009956 16 C 0.354844 -0.001608 0.002152 -0.045505 0.043915 17 C 0.001071 0.349049 0.346400 0.178153 0.315637 18 H 0.001252 -0.000220 -0.000108 -0.038895 0.001306 19 H 0.509932 -0.000990 0.000078 0.000489 -0.006130 20 H -0.000990 0.723493 -0.079809 -0.050259 -0.039609 21 H 0.000078 -0.079809 0.729519 -0.048116 -0.041995 22 O 0.000489 -0.050259 -0.048116 8.359205 -0.072062 23 O -0.006130 -0.039609 -0.041995 -0.072062 8.377924 Mulliken charges: 1 1 C -0.142828 2 C -0.152473 3 C -0.169235 4 C 0.005175 5 H 0.159160 6 H 0.151310 7 H 0.151975 8 H 0.160180 9 C -0.270169 10 H 0.146961 11 H 0.154218 12 C -0.283319 13 H 0.149266 14 H 0.149661 15 C 0.182689 16 C -0.043388 17 C 0.199991 18 H 0.145789 19 H 0.195475 20 H 0.093439 21 H 0.094901 22 O -0.529485 23 O -0.549294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016333 2 C -0.001162 3 C -0.017260 4 C 0.165355 9 C 0.031010 12 C 0.015607 15 C 0.328478 16 C 0.152087 17 C 0.388331 22 O -0.529485 23 O -0.549294 Electronic spatial extent (au): = 1394.5517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1366 Y= -0.0490 Z= -0.3797 Tot= 4.1543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9542 YY= -66.2979 ZZ= -60.2336 XY= -0.6199 XZ= 1.5483 YZ= -2.6624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7923 YY= -1.1360 ZZ= 4.9283 XY= -0.6199 XZ= 1.5483 YZ= -2.6624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9234 YYY= 3.4834 ZZZ= 0.2641 XYY= -9.4344 XXY= -1.7763 XXZ= -0.9768 XZZ= 4.1296 YZZ= 3.3873 YYZ= -1.1388 XYZ= -3.0360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1041.0899 YYYY= -419.4464 ZZZZ= -312.7379 XXXY= -5.7491 XXXZ= 2.7577 YYYX= -1.7214 YYYZ= 0.3623 ZZZX= 0.7187 ZZZY= 0.5004 XXYY= -271.1490 XXZZ= -231.6431 YYZZ= -121.5747 XXYZ= -11.3715 YYXZ= 5.7857 ZZXY= 2.9267 N-N= 6.671312913924D+02 E-N=-2.499710360315D+03 KE= 4.959134395665D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RB3LYP|6-31G(d)|C9H12O2|SJ1815|15-D ec-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-3.1263613469,1.90366 99024,-0.0011817318|C,-3.7103124223,1.2246155624,-1.2427453684|C,-2.60 35619177,-0.4094276913,0.4825905574|C,-2.5193161935,1.0551680239,0.880 2086484|H,-3.0152907041,2.9809121341,0.0299579997|H,-4.133934485,1.944 9143322,-1.9440458574|H,-2.1099899429,-1.08100375,1.1880630607|H,-2.15 50787847,1.370781679,1.8507861285|C,-4.6833899245,0.0844412759,-0.8667 325098|H,-4.8620207507,-0.541874609,-1.7487940242|H,-5.64414042,0.5310 500317,-0.5918978884|C,-4.1074718414,-0.7566182043,0.3054437938|H,-4.2 20834168,-1.8281426594,0.1053002423|H,-4.6455271934,-0.5456089592,1.23 54169937|C,-1.9114071014,-0.4948839152,-0.9155214795|C,-2.334666428,0. 8081768139,-1.5520501651|C,0.2472130446,0.3165355169,-0.3208738554|H,- 2.3724477085,-1.3051383485,-1.5054152249|H,-1.7268201946,1.3135736504, -2.2918942099|H,1.0797904648,0.4600412204,-1.0395660692|H,0.677646764, -0.1077928665,0.6103740227|O,-0.5551996659,-0.7954575817,-0.9183500763 |O,-0.51853916,1.384766462,-0.1266979871||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-500.4585326|RMSD=2.157e-009|RMSF=1.447e-006|Dipole=-1.62735 98,-0.0206115,-0.1503672|Quadrupole=-2.8204176,-0.8545782,3.6749958,-0 .4580722,1.1493167,-1.9682077|PG=C01 [X(C9H12O2)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 11 minutes 34.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 14:22:38 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 2 TS comp\TSEndoB3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1263613469,1.9036699024,-0.0011817318 C,0,-3.7103124223,1.2246155624,-1.2427453684 C,0,-2.6035619177,-0.4094276913,0.4825905574 C,0,-2.5193161935,1.0551680239,0.8802086484 H,0,-3.0152907041,2.9809121341,0.0299579997 H,0,-4.133934485,1.9449143322,-1.9440458574 H,0,-2.1099899429,-1.08100375,1.1880630607 H,0,-2.1550787847,1.370781679,1.8507861285 C,0,-4.6833899245,0.0844412759,-0.8667325098 H,0,-4.8620207507,-0.541874609,-1.7487940242 H,0,-5.64414042,0.5310500317,-0.5918978884 C,0,-4.1074718414,-0.7566182043,0.3054437938 H,0,-4.220834168,-1.8281426594,0.1053002423 H,0,-4.6455271934,-0.5456089592,1.2354169937 C,0,-1.9114071014,-0.4948839152,-0.9155214795 C,0,-2.334666428,0.8081768139,-1.5520501651 C,0,0.2472130446,0.3165355169,-0.3208738554 H,0,-2.3724477085,-1.3051383485,-1.5054152249 H,0,-1.7268201946,1.3135736504,-2.2918942099 H,0,1.0797904648,0.4600412204,-1.0395660692 H,0,0.677646764,-0.1077928665,0.6103740227 O,0,-0.5551996659,-0.7954575817,-0.9183500763 O,0,-0.51853916,1.384766462,-0.1266979871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3658 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5454 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4702 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5199 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5536 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5624 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0837 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0965 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5534 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0959 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5107 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.1032 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.3891 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0827 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.1092 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.1102 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.4958 calculate D2E/DX2 analytically ! ! R24 R(17,23) 1.3286 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6675 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2296 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.6156 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 112.1237 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 111.7227 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 86.5229 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 113.5182 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 114.5268 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 115.5547 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 113.4888 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 107.3867 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 105.2031 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 111.9491 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 110.1363 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 108.3356 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 113.9026 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 123.1245 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 122.2475 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.1646 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 108.2248 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 110.4637 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9819 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9875 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9083 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 108.9009 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.8435 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.6198 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.6841 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.7551 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.0198 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 101.8729 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 109.4826 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 116.4981 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 106.925 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 117.3425 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 104.3593 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 114.6974 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 122.469 calculate D2E/DX2 analytically ! ! A39 A(15,16,19) 122.2249 calculate D2E/DX2 analytically ! ! A40 A(20,17,21) 107.5736 calculate D2E/DX2 analytically ! ! A41 A(20,17,22) 103.8887 calculate D2E/DX2 analytically ! ! A42 A(20,17,23) 115.043 calculate D2E/DX2 analytically ! ! A43 A(21,17,22) 105.0047 calculate D2E/DX2 analytically ! ! A44 A(21,17,23) 114.0899 calculate D2E/DX2 analytically ! ! A45 A(22,17,23) 110.2988 calculate D2E/DX2 analytically ! ! A46 A(15,22,17) 111.2272 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -176.7487 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 54.5212 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -61.6463 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -10.1652 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -138.8954 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 104.9371 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -2.785 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -173.2107 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -168.8552 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 20.7192 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -164.7126 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 79.1854 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -42.4087 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 67.2987 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -48.8033 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -170.3974 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -67.9283 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) 175.9698 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 54.3757 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 87.4312 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -101.3367 calculate D2E/DX2 analytically ! ! D22 D(6,2,16,15) -159.8008 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,19) 11.4312 calculate D2E/DX2 analytically ! ! D24 D(9,2,16,15) -25.0234 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,19) 146.2086 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,1) 179.5845 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,8) -9.8954 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,1) -56.142 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,8) 114.3781 calculate D2E/DX2 analytically ! ! D30 D(15,3,4,1) 59.1158 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,8) -130.3641 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,9) 63.6622 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,13) -174.9735 calculate D2E/DX2 analytically ! ! D34 D(4,3,12,14) -57.6508 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,9) -171.1346 calculate D2E/DX2 analytically ! ! D36 D(7,3,12,13) -49.7703 calculate D2E/DX2 analytically ! ! D37 D(7,3,12,14) 67.5524 calculate D2E/DX2 analytically ! ! D38 D(15,3,12,9) -49.4957 calculate D2E/DX2 analytically ! ! D39 D(15,3,12,13) 71.8686 calculate D2E/DX2 analytically ! ! D40 D(15,3,12,14) -170.8087 calculate D2E/DX2 analytically ! ! D41 D(4,3,15,16) -36.4791 calculate D2E/DX2 analytically ! ! D42 D(4,3,15,18) -149.4292 calculate D2E/DX2 analytically ! ! D43 D(4,3,15,22) 92.5161 calculate D2E/DX2 analytically ! ! D44 D(7,3,15,16) -159.1325 calculate D2E/DX2 analytically ! ! D45 D(7,3,15,18) 87.9175 calculate D2E/DX2 analytically ! ! D46 D(7,3,15,22) -30.1373 calculate D2E/DX2 analytically ! ! D47 D(12,3,15,16) 78.1208 calculate D2E/DX2 analytically ! ! D48 D(12,3,15,18) -34.8293 calculate D2E/DX2 analytically ! ! D49 D(12,3,15,22) -152.884 calculate D2E/DX2 analytically ! ! D50 D(2,9,12,3) -14.0373 calculate D2E/DX2 analytically ! ! D51 D(2,9,12,13) -134.8872 calculate D2E/DX2 analytically ! ! D52 D(2,9,12,14) 106.58 calculate D2E/DX2 analytically ! ! D53 D(10,9,12,3) 107.1907 calculate D2E/DX2 analytically ! ! D54 D(10,9,12,13) -13.6592 calculate D2E/DX2 analytically ! ! D55 D(10,9,12,14) -132.192 calculate D2E/DX2 analytically ! ! D56 D(11,9,12,3) -134.0308 calculate D2E/DX2 analytically ! ! D57 D(11,9,12,13) 105.1193 calculate D2E/DX2 analytically ! ! D58 D(11,9,12,14) -13.4135 calculate D2E/DX2 analytically ! ! D59 D(3,15,16,2) -37.6195 calculate D2E/DX2 analytically ! ! D60 D(3,15,16,19) 151.1246 calculate D2E/DX2 analytically ! ! D61 D(18,15,16,2) 77.2287 calculate D2E/DX2 analytically ! ! D62 D(18,15,16,19) -94.0271 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,2) -166.0801 calculate D2E/DX2 analytically ! ! D64 D(22,15,16,19) 22.6641 calculate D2E/DX2 analytically ! ! D65 D(3,15,22,17) -67.2957 calculate D2E/DX2 analytically ! ! D66 D(16,15,22,17) 53.8081 calculate D2E/DX2 analytically ! ! D67 D(18,15,22,17) 171.8863 calculate D2E/DX2 analytically ! ! D68 D(20,17,22,15) -133.183 calculate D2E/DX2 analytically ! ! D69 D(21,17,22,15) 113.9695 calculate D2E/DX2 analytically ! ! D70 D(23,17,22,15) -9.3771 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126361 1.903670 -0.001182 2 6 0 -3.710312 1.224616 -1.242745 3 6 0 -2.603562 -0.409428 0.482591 4 6 0 -2.519316 1.055168 0.880209 5 1 0 -3.015291 2.980912 0.029958 6 1 0 -4.133934 1.944914 -1.944046 7 1 0 -2.109990 -1.081004 1.188063 8 1 0 -2.155079 1.370782 1.850786 9 6 0 -4.683390 0.084441 -0.866733 10 1 0 -4.862021 -0.541875 -1.748794 11 1 0 -5.644140 0.531050 -0.591898 12 6 0 -4.107472 -0.756618 0.305444 13 1 0 -4.220834 -1.828143 0.105300 14 1 0 -4.645527 -0.545609 1.235417 15 6 0 -1.911407 -0.494884 -0.915521 16 6 0 -2.334666 0.808177 -1.552050 17 6 0 0.247213 0.316536 -0.320874 18 1 0 -2.372448 -1.305138 -1.505415 19 1 0 -1.726820 1.313574 -2.291894 20 1 0 1.079790 0.460041 -1.039566 21 1 0 0.677647 -0.107793 0.610374 22 8 0 -0.555200 -0.795458 -0.918350 23 8 0 -0.518539 1.384766 -0.126698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530880 0.000000 3 C 2.420284 2.621408 0.000000 4 C 1.365763 2.440106 1.519947 0.000000 5 H 1.083401 2.277588 3.445113 2.162731 0.000000 6 H 2.188978 1.090921 3.711271 3.372692 2.494263 7 H 3.369806 3.712916 1.091934 2.196714 4.319715 8 H 2.158042 3.465552 2.289594 1.083652 2.578352 9 C 2.546195 1.545401 2.527897 2.945731 3.460658 10 H 3.470929 2.168641 3.177618 3.866583 4.357109 11 H 2.927839 2.155070 3.359188 3.493755 3.646831 12 C 2.851969 2.545567 1.553598 2.476926 3.903573 13 H 3.890454 3.375973 2.184186 3.436441 4.958429 14 H 3.136241 3.185845 2.180577 2.685039 4.067819 15 C 2.839928 2.509943 1.562401 2.448849 3.767446 16 C 2.057202 1.470202 2.386342 2.451731 2.772504 17 C 3.741952 4.163708 3.049507 3.105135 4.226809 18 H 3.623197 2.873766 2.192687 3.359139 4.597918 19 H 2.748507 2.245633 3.381594 3.279796 3.135470 20 H 4.566620 4.854991 4.079218 4.122291 4.926293 21 H 4.346316 4.946064 3.297521 3.412603 4.849203 22 O 3.838927 3.760407 2.511462 3.243051 4.605682 23 O 2.661908 3.385059 2.817390 2.263980 2.967489 6 7 8 9 10 6 H 0.000000 7 H 4.802358 0.000000 8 H 4.318130 2.540175 0.000000 9 C 2.218978 3.493256 3.928350 0.000000 10 H 2.598529 4.060722 4.893135 1.096455 0.000000 11 H 2.471445 4.272844 4.341130 1.094548 1.761047 12 C 3.515563 2.207754 3.275019 1.553403 2.198943 13 H 4.294570 2.487218 4.188936 2.194717 2.345905 14 H 4.071046 2.591879 3.202119 2.194864 2.992056 15 C 3.456893 2.192724 3.345526 2.832294 3.066378 16 C 2.164070 3.335821 3.453704 2.551461 2.872084 17 C 4.947803 3.128324 3.405664 4.966153 5.374020 18 H 3.722644 2.715501 4.297893 2.771155 2.615297 19 H 2.512725 4.241571 4.165150 3.504733 3.683358 20 H 5.495986 4.184716 4.432602 5.777992 6.067286 21 H 5.821510 3.008618 3.427702 5.564127 6.036722 22 O 4.622665 2.633607 3.862683 4.221237 4.393478 23 O 4.085046 3.215795 2.566885 4.425435 5.020854 11 12 13 14 15 11 H 0.000000 12 C 2.196511 0.000000 13 H 2.842125 1.095935 0.000000 14 H 2.344249 1.094933 1.761369 0.000000 15 C 3.884658 2.526254 2.855365 3.479155 0.000000 16 C 3.457067 3.006943 3.640689 3.865590 1.510723 17 C 5.901484 4.528489 4.974406 5.206173 2.381522 18 H 3.861357 2.567176 2.506885 3.640870 1.103198 19 H 4.341397 4.086485 4.673011 4.941390 2.280130 20 H 6.739191 5.495180 5.885841 6.242287 3.142377 21 H 6.466728 4.838524 5.216303 5.377596 3.030082 22 O 5.269109 3.757368 3.943498 4.629462 1.389119 23 O 5.216994 4.201513 4.907504 4.755390 2.468888 16 17 18 19 20 16 C 0.000000 17 C 2.902345 0.000000 18 H 2.114167 3.300846 0.000000 19 H 1.082715 2.962400 2.809455 0.000000 20 H 3.470210 1.109188 3.905230 3.189656 0.000000 21 H 3.819569 1.110203 3.900420 4.028015 1.790658 22 O 2.477846 1.495785 1.976565 2.776208 2.064985 23 O 2.379580 1.328608 3.545903 2.480542 2.059879 21 22 23 21 H 0.000000 22 O 2.080815 0.000000 23 O 2.049846 2.319792 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.805529 1.533744 0.391383 2 6 0 -1.390658 0.858012 -0.851438 3 6 0 -0.283789 -0.780813 0.869280 4 6 0 -0.198432 0.682775 1.270355 5 1 0 -0.693805 2.610843 0.425035 6 1 0 -1.814296 1.580238 -1.550743 7 1 0 0.209829 -1.454368 1.572831 8 1 0 0.166600 0.995847 2.241457 9 6 0 -2.364171 -0.282489 -0.477548 10 1 0 -2.543724 -0.906583 -1.360996 11 1 0 -3.324486 0.164024 -0.201040 12 6 0 -1.788014 -1.126695 0.692247 13 1 0 -1.902133 -2.197669 0.489606 14 1 0 -2.325362 -0.917599 1.623061 15 6 0 0.407439 -0.863324 -0.529467 16 6 0 -0.015452 0.441508 -1.162604 17 6 0 2.566909 -0.054600 0.065768 18 1 0 -0.054449 -1.671891 -1.121011 19 1 0 0.592228 0.948320 -1.901616 20 1 0 3.399120 0.090139 -0.653101 21 1 0 2.997676 -0.481413 0.995725 22 8 0 1.763467 -1.164686 -0.533868 23 8 0 1.801907 1.013612 0.262985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1721087 1.0845377 0.9889685 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 667.1312913924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\TSEndoB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.458532561 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D+02 1.01D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 9.55D+01 1.90D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.20D-01 1.24D-01. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.86D-03 6.17D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.88D-06 2.77D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.51D-09 7.19D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.53D-12 1.99D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 3.83D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11706 -19.06963 -10.25662 -10.24576 -10.23137 Alpha occ. eigenvalues -- -10.22333 -10.21977 -10.20373 -10.20286 -10.20036 Alpha occ. eigenvalues -- -10.19795 -1.01756 -0.91703 -0.89512 -0.77868 Alpha occ. eigenvalues -- -0.76008 -0.73564 -0.63859 -0.61756 -0.60032 Alpha occ. eigenvalues -- -0.57209 -0.53112 -0.51152 -0.48425 -0.46032 Alpha occ. eigenvalues -- -0.45172 -0.42894 -0.42424 -0.41324 -0.40805 Alpha occ. eigenvalues -- -0.40005 -0.38172 -0.37617 -0.34857 -0.33444 Alpha occ. eigenvalues -- -0.33216 -0.30714 -0.27337 -0.24174 -0.19943 Alpha occ. eigenvalues -- -0.19120 Alpha virt. eigenvalues -- -0.07543 0.03127 0.07182 0.09507 0.10925 Alpha virt. eigenvalues -- 0.12821 0.14015 0.14441 0.15398 0.16002 Alpha virt. eigenvalues -- 0.16867 0.17306 0.17724 0.18973 0.19939 Alpha virt. eigenvalues -- 0.20916 0.21026 0.22178 0.23783 0.25509 Alpha virt. eigenvalues -- 0.26048 0.28473 0.31252 0.32609 0.35524 Alpha virt. eigenvalues -- 0.38252 0.48518 0.51035 0.51645 0.53717 Alpha virt. eigenvalues -- 0.54233 0.55659 0.56179 0.58482 0.59181 Alpha virt. eigenvalues -- 0.61275 0.61826 0.63197 0.64927 0.66179 Alpha virt. eigenvalues -- 0.67671 0.68911 0.71395 0.74633 0.76845 Alpha virt. eigenvalues -- 0.77432 0.79914 0.81832 0.82364 0.83208 Alpha virt. eigenvalues -- 0.83989 0.84725 0.85823 0.86004 0.86135 Alpha virt. eigenvalues -- 0.86785 0.88066 0.91179 0.92861 0.93461 Alpha virt. eigenvalues -- 0.94193 0.95072 0.95529 0.98893 1.00654 Alpha virt. eigenvalues -- 1.03659 1.06869 1.11309 1.13414 1.17021 Alpha virt. eigenvalues -- 1.19900 1.22107 1.26298 1.32334 1.36336 Alpha virt. eigenvalues -- 1.39996 1.42993 1.46774 1.47963 1.51771 Alpha virt. eigenvalues -- 1.55433 1.55649 1.60321 1.60853 1.64859 Alpha virt. eigenvalues -- 1.67468 1.68286 1.71480 1.74112 1.76513 Alpha virt. eigenvalues -- 1.79017 1.82106 1.83339 1.85364 1.89372 Alpha virt. eigenvalues -- 1.90280 1.91643 1.93818 1.95694 2.00012 Alpha virt. eigenvalues -- 2.04511 2.05311 2.06190 2.07108 2.10078 Alpha virt. eigenvalues -- 2.12399 2.13338 2.18331 2.20005 2.20346 Alpha virt. eigenvalues -- 2.21809 2.25724 2.28579 2.33206 2.34463 Alpha virt. eigenvalues -- 2.37438 2.39895 2.43079 2.43895 2.46206 Alpha virt. eigenvalues -- 2.47230 2.49839 2.54008 2.55895 2.59915 Alpha virt. eigenvalues -- 2.64906 2.66105 2.68835 2.72530 2.73263 Alpha virt. eigenvalues -- 2.78889 2.85705 2.86389 2.89239 2.90996 Alpha virt. eigenvalues -- 2.96268 3.06467 3.95604 4.12134 4.20298 Alpha virt. eigenvalues -- 4.33245 4.36434 4.37701 4.42449 4.57595 Alpha virt. eigenvalues -- 4.60269 4.66420 4.83854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092001 0.317468 -0.047779 0.579022 0.372395 -0.028248 2 C 0.317468 5.031498 0.002725 -0.053578 -0.040923 0.370155 3 C -0.047779 0.002725 5.162823 0.351367 0.005232 0.000001 4 C 0.579022 -0.053578 0.351367 4.885087 -0.035888 0.005154 5 H 0.372395 -0.040923 0.005232 -0.035888 0.546960 -0.005575 6 H -0.028248 0.370155 0.000001 0.005154 -0.005575 0.577679 7 H 0.005924 -0.000566 0.371985 -0.033958 -0.000127 0.000008 8 H -0.042054 0.005227 -0.037936 0.368120 -0.005004 -0.000074 9 C -0.031729 0.357465 -0.036255 -0.033110 0.003232 -0.035077 10 H 0.004434 -0.032623 -0.001869 0.000983 -0.000133 -0.000717 11 H -0.002974 -0.026736 0.001925 0.002261 0.000185 -0.002950 12 C -0.018804 -0.035226 0.315402 -0.031804 -0.000216 0.004669 13 H 0.000596 0.002936 -0.029868 0.005189 0.000010 -0.000146 14 H 0.002651 -0.000487 -0.029626 -0.004437 -0.000055 -0.000186 15 C -0.039407 -0.024404 0.311989 -0.028789 0.000067 0.003325 16 C 0.018249 0.319404 -0.056491 -0.022196 0.000200 -0.034019 17 C 0.003686 0.000807 -0.006269 0.003571 0.000024 -0.000011 18 H 0.003451 -0.003887 -0.055086 0.004942 0.000004 -0.000276 19 H 0.005547 -0.037141 0.005669 -0.000063 0.000160 -0.004898 20 H -0.000308 -0.000068 -0.000467 0.001441 -0.000009 -0.000002 21 H -0.000046 0.000018 0.001968 -0.006093 0.000011 0.000000 22 O 0.001076 0.003252 -0.041817 -0.000570 0.000016 -0.000035 23 O -0.052325 -0.002845 -0.018386 0.038175 0.000273 -0.000088 7 8 9 10 11 12 1 C 0.005924 -0.042054 -0.031729 0.004434 -0.002974 -0.018804 2 C -0.000566 0.005227 0.357465 -0.032623 -0.026736 -0.035226 3 C 0.371985 -0.037936 -0.036255 -0.001869 0.001925 0.315402 4 C -0.033958 0.368120 -0.033110 0.000983 0.002261 -0.031804 5 H -0.000127 -0.005004 0.003232 -0.000133 0.000185 -0.000216 6 H 0.000008 -0.000074 -0.035077 -0.000717 -0.002950 0.004669 7 H 0.573409 -0.004358 0.005315 -0.000156 -0.000131 -0.031802 8 H -0.004358 0.551696 -0.000139 0.000012 -0.000008 0.002437 9 C 0.005315 -0.000139 5.087857 0.361062 0.364793 0.344051 10 H -0.000156 0.000012 0.361062 0.593209 -0.034606 -0.031365 11 H -0.000131 -0.000008 0.364793 -0.034606 0.572336 -0.027857 12 C -0.031802 0.002437 0.344051 -0.031365 -0.027857 5.102765 13 H -0.003570 -0.000157 -0.032781 -0.007595 0.003684 0.362171 14 H -0.002056 0.000831 -0.030098 0.004487 -0.009226 0.364277 15 C -0.040163 0.003305 -0.021705 0.002776 0.000378 -0.017091 16 C 0.007820 0.001841 -0.039359 -0.004952 0.004860 -0.019521 17 C -0.000548 0.000349 0.000033 -0.000001 0.000000 0.000200 18 H -0.000638 -0.000156 0.002926 0.000042 -0.000031 -0.001859 19 H -0.000115 -0.000007 0.003831 0.000057 -0.000125 -0.000405 20 H -0.000045 -0.000036 -0.000001 0.000000 0.000000 0.000017 21 H 0.000534 0.000161 0.000002 0.000000 0.000000 -0.000111 22 O 0.002328 0.000088 -0.000008 -0.000014 0.000000 0.002326 23 O -0.001067 -0.004319 -0.000136 0.000006 0.000003 0.001063 13 14 15 16 17 18 1 C 0.000596 0.002651 -0.039407 0.018249 0.003686 0.003451 2 C 0.002936 -0.000487 -0.024404 0.319404 0.000807 -0.003887 3 C -0.029868 -0.029626 0.311989 -0.056491 -0.006269 -0.055086 4 C 0.005189 -0.004437 -0.028789 -0.022196 0.003571 0.004942 5 H 0.000010 -0.000055 0.000067 0.000200 0.000024 0.000004 6 H -0.000146 -0.000186 0.003325 -0.034019 -0.000011 -0.000276 7 H -0.003570 -0.002056 -0.040163 0.007820 -0.000548 -0.000638 8 H -0.000157 0.000831 0.003305 0.001841 0.000349 -0.000156 9 C -0.032781 -0.030098 -0.021705 -0.039359 0.000033 0.002926 10 H -0.007595 0.004487 0.002776 -0.004952 -0.000001 0.000042 11 H 0.003684 -0.009226 0.000378 0.004860 0.000000 -0.000031 12 C 0.362171 0.364277 -0.017091 -0.019521 0.000200 -0.001859 13 H 0.585558 -0.034732 -0.004896 0.001213 0.000000 0.003030 14 H -0.034732 0.585451 0.003670 -0.000148 0.000002 0.000064 15 C -0.004896 0.003670 4.776690 0.288427 -0.036619 0.372025 16 C 0.001213 -0.000148 0.288427 5.289015 -0.012722 -0.052030 17 C 0.000000 0.000002 -0.036619 -0.012722 4.649665 0.007532 18 H 0.003030 0.000064 0.372025 -0.052030 0.007532 0.610822 19 H 0.000010 0.000019 -0.028562 0.354844 0.001071 0.001252 20 H 0.000000 0.000000 0.005991 -0.001608 0.349049 -0.000220 21 H 0.000004 0.000003 0.000527 0.002152 0.346400 -0.000108 22 O 0.000076 -0.000064 0.279821 -0.045505 0.178153 -0.038895 23 O 0.000001 -0.000002 0.009956 0.043915 0.315637 0.001306 19 20 21 22 23 1 C 0.005547 -0.000308 -0.000046 0.001076 -0.052325 2 C -0.037141 -0.000068 0.000018 0.003252 -0.002845 3 C 0.005669 -0.000467 0.001968 -0.041817 -0.018386 4 C -0.000063 0.001441 -0.006093 -0.000570 0.038175 5 H 0.000160 -0.000009 0.000011 0.000016 0.000273 6 H -0.004898 -0.000002 0.000000 -0.000035 -0.000088 7 H -0.000115 -0.000045 0.000534 0.002328 -0.001067 8 H -0.000007 -0.000036 0.000161 0.000088 -0.004319 9 C 0.003831 -0.000001 0.000002 -0.000008 -0.000136 10 H 0.000057 0.000000 0.000000 -0.000014 0.000006 11 H -0.000125 0.000000 0.000000 0.000000 0.000003 12 C -0.000405 0.000017 -0.000111 0.002326 0.001063 13 H 0.000010 0.000000 0.000004 0.000076 0.000001 14 H 0.000019 0.000000 0.000003 -0.000064 -0.000002 15 C -0.028562 0.005991 0.000527 0.279821 0.009956 16 C 0.354844 -0.001608 0.002152 -0.045505 0.043915 17 C 0.001071 0.349049 0.346400 0.178153 0.315637 18 H 0.001252 -0.000220 -0.000108 -0.038895 0.001306 19 H 0.509932 -0.000990 0.000078 0.000489 -0.006130 20 H -0.000990 0.723493 -0.079809 -0.050259 -0.039609 21 H 0.000078 -0.079809 0.729519 -0.048116 -0.041995 22 O 0.000489 -0.050259 -0.048116 8.359205 -0.072062 23 O -0.006130 -0.039609 -0.041995 -0.072062 8.377924 Mulliken charges: 1 1 C -0.142827 2 C -0.152473 3 C -0.169235 4 C 0.005174 5 H 0.159160 6 H 0.151310 7 H 0.151975 8 H 0.160180 9 C -0.270169 10 H 0.146961 11 H 0.154218 12 C -0.283319 13 H 0.149266 14 H 0.149661 15 C 0.182689 16 C -0.043388 17 C 0.199991 18 H 0.145789 19 H 0.195475 20 H 0.093439 21 H 0.094901 22 O -0.529485 23 O -0.549295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016333 2 C -0.001163 3 C -0.017260 4 C 0.165355 9 C 0.031010 12 C 0.015607 15 C 0.328478 16 C 0.152087 17 C 0.388331 22 O -0.529485 23 O -0.549295 APT charges: 1 1 C -0.360366 2 C 0.107952 3 C -0.021898 4 C 0.271005 5 H 0.033613 6 H -0.018016 7 H -0.013887 8 H 0.040289 9 C 0.093660 10 H -0.042210 11 H -0.029680 12 C 0.129395 13 H -0.036372 14 H -0.031533 15 C 0.306318 16 C 0.360762 17 C 0.907883 18 H -0.004034 19 H 0.024719 20 H -0.159167 21 H -0.138767 22 O -0.640026 23 O -0.779640 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.326753 2 C 0.089936 3 C -0.035784 4 C 0.311294 9 C 0.021770 12 C 0.061490 15 C 0.302284 16 C 0.385481 17 C 0.609949 22 O -0.640026 23 O -0.779640 Electronic spatial extent (au): = 1394.5517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1366 Y= -0.0490 Z= -0.3797 Tot= 4.1543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9542 YY= -66.2979 ZZ= -60.2336 XY= -0.6199 XZ= 1.5483 YZ= -2.6624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7923 YY= -1.1360 ZZ= 4.9283 XY= -0.6199 XZ= 1.5483 YZ= -2.6624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9234 YYY= 3.4834 ZZZ= 0.2641 XYY= -9.4344 XXY= -1.7763 XXZ= -0.9768 XZZ= 4.1296 YZZ= 3.3873 YYZ= -1.1388 XYZ= -3.0360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1041.0898 YYYY= -419.4464 ZZZZ= -312.7379 XXXY= -5.7491 XXXZ= 2.7576 YYYX= -1.7214 YYYZ= 0.3623 ZZZX= 0.7187 ZZZY= 0.5004 XXYY= -271.1490 XXZZ= -231.6431 YYZZ= -121.5746 XXYZ= -11.3715 YYXZ= 5.7857 ZZXY= 2.9267 N-N= 6.671312913924D+02 E-N=-2.499710362038D+03 KE= 4.959134399976D+02 Exact polarizability: 127.892 -3.050 87.200 5.119 0.077 88.908 Approx polarizability: 212.371 -5.500 141.730 16.744 9.279 159.856 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 --- -416.9098 -9.4011 -5.3540 -0.0009 -0.0008 -0.0007 Low frequencies --- 4.3374 131.1112 192.4912 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 60.6719197 11.7682661 9.5505959 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 -- -416.9097 131.1112 192.4912 Red. masses -- 5.0545 2.5980 2.2879 Frc consts -- 0.5176 0.0263 0.0499 IR Inten -- 27.2112 7.3970 1.8313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.06 0.25 -0.08 0.04 0.04 0.07 -0.02 -0.02 2 6 0.18 0.07 0.06 0.01 0.01 0.01 0.01 0.00 0.00 3 6 -0.03 0.03 0.02 0.08 0.05 -0.02 -0.01 -0.05 -0.04 4 6 -0.24 0.03 0.13 0.04 0.06 -0.03 0.04 -0.05 -0.03 5 1 -0.36 0.07 0.38 -0.16 0.05 0.06 0.16 -0.03 -0.04 6 1 0.22 0.03 0.00 -0.03 -0.02 0.01 0.04 0.02 0.00 7 1 -0.02 0.03 0.02 0.12 0.07 -0.03 -0.04 -0.07 -0.03 8 1 -0.05 -0.03 0.08 0.04 0.05 -0.03 0.06 -0.07 -0.03 9 6 0.08 0.04 -0.03 0.04 -0.03 0.03 -0.10 0.15 0.11 10 1 0.08 0.08 -0.06 0.06 -0.05 0.04 -0.44 0.25 0.11 11 1 0.10 0.11 -0.06 0.03 -0.05 0.03 0.06 0.33 0.38 12 6 0.00 -0.02 -0.03 0.08 0.01 0.04 0.00 -0.06 -0.07 13 1 -0.01 -0.01 -0.09 0.09 0.01 0.08 0.06 -0.03 -0.29 14 1 -0.03 -0.05 -0.05 0.11 0.04 0.05 0.01 -0.30 -0.01 15 6 0.03 -0.02 0.03 0.01 0.01 -0.06 0.03 -0.05 -0.01 16 6 0.17 -0.11 -0.06 -0.01 -0.01 -0.07 -0.02 -0.09 -0.05 17 6 0.01 0.02 -0.12 -0.09 -0.11 0.20 -0.02 0.06 0.08 18 1 0.03 -0.04 0.04 -0.02 0.00 -0.02 0.09 -0.09 0.00 19 1 0.09 -0.33 -0.28 -0.03 -0.03 -0.10 -0.04 -0.13 -0.10 20 1 0.03 -0.12 -0.12 0.20 -0.20 0.52 0.06 0.00 0.16 21 1 -0.02 0.19 -0.02 -0.49 -0.15 0.37 -0.12 0.13 0.16 22 8 0.02 -0.06 0.05 0.01 0.03 -0.14 0.05 0.02 0.06 23 8 -0.05 0.00 -0.22 -0.07 -0.04 -0.04 -0.04 0.07 -0.07 4 5 6 A A A Frequencies -- 217.5655 241.0492 304.3557 Red. masses -- 3.5469 3.5424 3.8556 Frc consts -- 0.0989 0.1213 0.2104 IR Inten -- 48.3893 26.3709 12.4469 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.07 0.05 -0.07 0.05 -0.09 -0.06 0.03 2 6 0.06 0.03 0.03 -0.05 0.01 0.05 0.02 -0.05 -0.05 3 6 0.02 -0.08 -0.04 -0.06 -0.08 -0.01 -0.02 -0.04 -0.03 4 6 0.19 -0.08 -0.03 0.04 -0.10 0.02 -0.10 -0.06 0.01 5 1 0.17 -0.06 0.06 0.10 -0.08 0.07 -0.19 -0.05 0.09 6 1 0.09 0.07 0.06 -0.04 0.06 0.10 0.07 -0.04 -0.07 7 1 -0.03 -0.14 -0.07 -0.09 -0.15 -0.05 -0.07 -0.06 -0.01 8 1 0.21 -0.14 -0.02 0.15 -0.12 -0.02 -0.19 -0.08 0.05 9 6 0.06 0.01 -0.07 -0.01 -0.06 -0.08 -0.08 0.07 0.03 10 1 0.25 -0.06 -0.06 0.23 -0.10 -0.10 -0.14 -0.02 0.11 11 1 -0.02 -0.05 -0.24 -0.12 -0.18 -0.26 -0.03 0.18 0.01 12 6 -0.04 0.14 0.06 -0.10 0.03 0.02 -0.11 0.15 0.11 13 1 -0.27 0.12 0.29 -0.22 0.02 0.17 -0.37 0.14 0.32 14 1 0.04 0.44 0.05 -0.07 0.23 -0.01 0.05 0.45 0.13 15 6 0.00 -0.07 -0.04 -0.04 0.01 0.00 0.05 -0.07 -0.03 16 6 0.03 -0.03 -0.01 -0.04 0.04 0.04 -0.03 -0.18 -0.12 17 6 -0.11 0.10 -0.02 0.02 0.01 0.09 0.10 0.05 0.01 18 1 0.05 -0.09 -0.05 0.00 0.04 -0.08 0.10 -0.14 0.02 19 1 0.03 -0.08 -0.05 -0.04 0.05 0.05 0.02 -0.17 -0.08 20 1 -0.16 0.26 -0.04 0.21 -0.32 0.25 0.10 0.11 0.03 21 1 0.00 0.19 -0.03 -0.28 0.06 0.26 0.08 -0.10 -0.05 22 8 0.03 0.00 0.05 -0.04 0.03 0.05 0.10 0.09 -0.15 23 8 -0.26 0.00 0.00 0.19 0.17 -0.21 0.12 0.03 0.14 7 8 9 A A A Frequencies -- 349.6132 383.1827 419.9518 Red. masses -- 4.4528 3.4938 5.1346 Frc consts -- 0.3207 0.3022 0.5335 IR Inten -- 9.8041 11.1323 6.2118 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 -0.08 -0.05 0.05 0.12 0.18 0.02 -0.03 2 6 0.06 -0.01 -0.03 -0.05 0.06 0.09 0.13 0.04 -0.02 3 6 -0.05 -0.02 0.20 0.01 0.06 0.06 0.00 -0.01 -0.03 4 6 -0.07 0.00 0.12 0.18 0.09 -0.01 -0.10 -0.05 0.07 5 1 0.42 -0.04 -0.21 0.00 0.05 0.04 0.26 0.01 -0.03 6 1 0.13 0.00 -0.06 -0.01 0.11 0.11 -0.01 0.02 0.06 7 1 -0.17 0.00 0.31 -0.09 0.04 0.10 0.19 0.00 -0.16 8 1 -0.11 0.09 0.10 0.36 0.09 -0.08 -0.27 -0.12 0.16 9 6 0.05 0.01 -0.06 -0.02 -0.01 -0.12 0.18 -0.04 0.06 10 1 0.10 0.04 -0.09 0.18 0.06 -0.21 0.24 -0.05 0.06 11 1 0.03 0.01 -0.11 -0.12 -0.19 -0.18 0.16 -0.06 0.00 12 6 -0.05 -0.03 -0.04 0.02 -0.01 -0.14 0.07 -0.09 0.09 13 1 0.03 -0.02 -0.13 0.20 -0.01 -0.24 0.09 -0.09 0.03 14 1 -0.19 -0.13 -0.10 -0.10 -0.17 -0.18 0.04 -0.13 0.08 15 6 -0.02 -0.05 0.17 -0.04 -0.08 0.08 -0.15 0.02 -0.09 16 6 0.03 -0.06 0.15 -0.17 -0.19 -0.10 0.00 -0.08 -0.26 17 6 -0.05 0.02 -0.02 0.02 0.01 -0.01 -0.14 0.05 0.01 18 1 -0.07 -0.07 0.24 0.00 -0.21 0.23 -0.19 0.00 -0.04 19 1 0.10 -0.24 0.09 -0.14 -0.28 -0.14 0.03 -0.23 -0.34 20 1 0.07 0.03 0.12 -0.04 0.05 -0.07 -0.19 -0.04 -0.07 21 1 -0.22 -0.03 0.03 0.09 -0.06 -0.08 -0.11 -0.06 -0.06 22 8 0.01 0.12 -0.27 -0.01 0.03 0.00 -0.21 0.01 0.04 23 8 -0.08 0.02 -0.05 0.07 0.02 0.07 0.07 0.14 0.13 10 11 12 A A A Frequencies -- 484.8777 553.5807 585.7424 Red. masses -- 3.6274 4.3022 4.2595 Frc consts -- 0.5025 0.7768 0.8610 IR Inten -- 1.2370 8.4948 23.0379 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.07 -0.04 0.00 -0.23 -0.01 0.00 -0.13 0.05 2 6 -0.09 0.06 0.10 -0.09 0.02 -0.14 0.10 -0.16 -0.06 3 6 -0.04 0.04 -0.04 0.20 0.02 0.08 -0.08 0.06 0.06 4 6 -0.13 -0.01 0.09 -0.03 -0.10 0.15 0.18 0.02 0.07 5 1 0.32 0.05 -0.08 -0.19 -0.22 0.12 -0.16 -0.11 -0.03 6 1 -0.17 0.08 0.16 -0.04 0.20 0.02 0.03 -0.11 0.04 7 1 -0.03 0.03 -0.05 0.11 -0.11 0.02 -0.07 -0.07 -0.08 8 1 -0.21 -0.08 0.15 -0.44 0.00 0.28 0.31 0.07 0.00 9 6 -0.03 -0.05 0.02 -0.01 0.08 -0.09 -0.07 -0.07 -0.02 10 1 0.26 -0.03 -0.06 -0.17 0.03 -0.02 -0.36 -0.09 0.05 11 1 -0.17 -0.26 -0.15 0.04 0.07 0.11 0.10 0.25 0.05 12 6 -0.05 -0.02 0.01 0.20 0.18 -0.08 -0.13 -0.03 0.02 13 1 -0.08 -0.03 0.08 0.17 0.17 -0.03 0.03 -0.05 0.01 14 1 0.00 0.04 0.03 0.18 0.21 -0.10 -0.21 -0.10 -0.01 15 6 0.08 0.10 -0.03 -0.01 0.07 0.09 -0.03 0.22 0.04 16 6 -0.12 0.00 -0.14 -0.12 0.02 -0.06 0.12 0.05 -0.13 17 6 0.11 -0.03 0.03 -0.03 -0.04 -0.01 0.01 -0.09 -0.03 18 1 0.20 -0.01 0.02 -0.05 0.00 0.23 0.02 0.22 0.00 19 1 -0.31 -0.08 -0.36 -0.08 -0.01 -0.04 -0.02 -0.20 -0.43 20 1 0.16 0.05 0.08 -0.02 -0.07 -0.02 0.04 -0.04 0.00 21 1 0.12 0.05 0.07 0.00 0.01 0.00 0.05 -0.06 -0.03 22 8 0.13 0.04 0.06 -0.04 0.00 0.06 -0.05 0.19 0.04 23 8 -0.07 -0.16 -0.06 -0.02 -0.02 -0.05 -0.01 -0.08 0.00 13 14 15 A A A Frequencies -- 634.6090 716.8858 730.1629 Red. masses -- 5.3453 1.8269 2.2258 Frc consts -- 1.2683 0.5532 0.6992 IR Inten -- 9.3427 15.3307 22.1295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 -0.03 -0.08 -0.05 0.06 -0.01 0.05 0.05 2 6 -0.03 0.20 -0.11 -0.02 0.02 -0.07 0.01 -0.08 0.03 3 6 -0.01 -0.18 0.07 -0.03 0.02 0.08 0.01 0.03 -0.12 4 6 -0.05 -0.13 -0.22 -0.03 0.00 0.08 -0.08 0.02 0.06 5 1 0.26 -0.03 0.05 0.60 -0.11 -0.29 0.61 0.00 -0.33 6 1 -0.11 0.10 -0.17 -0.11 0.07 0.04 0.09 -0.12 -0.05 7 1 0.08 -0.05 0.13 -0.01 -0.01 0.04 0.00 0.00 -0.14 8 1 0.29 -0.02 -0.39 0.45 0.14 -0.15 0.27 -0.05 -0.06 9 6 0.20 0.09 0.06 0.03 0.01 -0.01 -0.04 -0.04 -0.02 10 1 0.25 0.05 0.08 -0.06 -0.03 0.04 -0.16 0.00 -0.02 11 1 0.15 -0.01 0.04 0.07 0.08 0.02 0.01 -0.02 0.13 12 6 0.05 -0.07 0.09 -0.02 -0.01 0.04 0.10 0.05 -0.07 13 1 -0.14 -0.03 -0.03 0.03 0.00 -0.03 -0.02 0.02 0.16 14 1 0.03 -0.05 0.08 -0.10 -0.07 0.00 0.24 0.27 -0.04 15 6 -0.07 0.02 0.12 0.02 0.02 -0.04 -0.01 -0.01 -0.03 16 6 -0.06 0.02 0.00 -0.02 0.04 -0.12 0.00 -0.08 0.08 17 6 0.06 -0.09 -0.02 0.03 0.05 0.03 -0.06 -0.08 -0.04 18 1 0.14 -0.06 0.05 -0.03 0.00 0.03 0.08 -0.08 0.00 19 1 0.09 -0.21 -0.03 0.14 0.32 0.20 0.08 0.06 0.25 20 1 0.08 -0.06 -0.02 0.03 0.05 0.03 -0.04 -0.11 -0.03 21 1 0.15 -0.04 -0.02 0.00 0.03 0.03 -0.03 -0.05 -0.03 22 8 -0.02 0.23 0.08 0.03 -0.10 -0.03 -0.02 0.12 0.05 23 8 0.00 -0.11 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 748.4334 816.0210 821.4614 Red. masses -- 1.4163 5.6621 2.2984 Frc consts -- 0.4674 2.2214 0.9138 IR Inten -- 3.9615 35.7352 1.2887 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.04 0.02 0.05 0.05 0.10 0.05 2 6 0.02 -0.01 -0.01 0.04 -0.06 -0.05 0.00 0.13 -0.10 3 6 -0.03 0.03 0.00 -0.06 0.05 -0.11 0.06 -0.04 0.02 4 6 0.04 0.03 0.02 0.01 -0.03 0.00 0.03 0.01 -0.01 5 1 -0.20 0.01 0.05 -0.05 0.03 0.07 0.05 0.11 0.20 6 1 0.00 0.05 0.06 0.12 -0.09 -0.12 0.06 0.21 -0.05 7 1 0.00 0.02 -0.04 0.01 -0.02 -0.24 0.17 0.04 0.03 8 1 -0.31 -0.03 0.18 0.13 -0.16 -0.01 -0.13 -0.07 0.08 9 6 0.03 0.02 0.01 0.04 -0.03 0.00 -0.14 -0.09 -0.10 10 1 0.09 -0.02 0.02 -0.07 -0.07 0.05 -0.45 0.02 -0.12 11 1 0.01 0.02 -0.07 0.09 0.03 0.07 -0.02 -0.02 0.23 12 6 -0.03 -0.01 0.03 0.08 0.05 -0.02 0.00 -0.14 0.04 13 1 0.07 0.00 -0.09 0.18 0.04 -0.01 -0.15 -0.20 0.44 14 1 -0.09 -0.15 0.03 0.07 0.01 -0.01 0.08 0.28 -0.01 15 6 -0.02 -0.06 -0.05 -0.16 0.04 0.00 -0.01 -0.01 0.06 16 6 -0.03 -0.04 -0.06 -0.05 -0.10 0.09 0.02 0.01 -0.05 17 6 0.00 -0.03 -0.01 0.34 0.28 0.18 0.01 0.01 0.01 18 1 0.06 -0.19 0.08 -0.31 0.15 -0.06 -0.05 -0.04 0.13 19 1 0.33 0.47 0.60 0.12 -0.16 0.20 0.27 0.01 0.15 20 1 0.01 -0.02 -0.01 0.25 0.14 0.06 0.00 0.01 0.00 21 1 0.04 0.00 -0.01 0.26 0.12 0.14 0.02 0.02 0.01 22 8 0.01 0.08 0.03 -0.21 -0.02 -0.05 0.00 -0.01 -0.01 23 8 -0.01 -0.03 -0.04 -0.05 -0.15 -0.06 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 835.3372 855.2311 884.0005 Red. masses -- 1.7035 1.5194 2.5386 Frc consts -- 0.7003 0.6548 1.1688 IR Inten -- 5.1248 7.9063 3.6179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.08 -0.07 -0.08 -0.02 -0.01 -0.03 2 6 0.00 -0.07 0.08 -0.01 0.04 0.06 0.00 -0.01 -0.02 3 6 -0.02 -0.05 0.03 -0.01 0.02 0.01 0.16 -0.09 0.03 4 6 0.01 0.05 0.01 -0.09 0.00 0.02 0.00 0.11 0.12 5 1 -0.16 0.04 -0.11 -0.46 -0.03 0.18 -0.07 0.00 -0.19 6 1 -0.15 -0.12 0.13 -0.03 0.14 0.17 0.20 0.00 -0.13 7 1 -0.01 -0.03 0.04 -0.01 0.04 0.03 0.48 -0.11 -0.21 8 1 -0.08 0.09 0.03 0.65 0.21 -0.33 0.12 0.38 -0.01 9 6 0.16 0.01 -0.02 -0.03 -0.01 0.00 -0.04 0.12 -0.08 10 1 -0.22 0.27 -0.13 -0.04 0.04 -0.04 0.15 0.11 -0.11 11 1 0.35 0.21 0.30 -0.03 -0.06 0.07 -0.10 0.10 -0.27 12 6 -0.02 -0.05 -0.08 0.04 0.00 -0.01 -0.06 -0.10 0.08 13 1 -0.33 -0.08 0.25 0.01 -0.01 0.08 -0.24 -0.06 -0.06 14 1 -0.04 0.42 -0.20 0.05 0.10 -0.02 -0.07 -0.10 0.07 15 6 0.01 0.02 0.01 -0.01 -0.05 -0.02 -0.02 0.00 -0.13 16 6 -0.07 0.01 -0.02 0.05 0.00 -0.03 -0.04 -0.05 0.08 17 6 0.01 0.01 0.01 -0.01 0.01 0.00 0.02 0.01 0.01 18 1 -0.01 0.02 0.02 0.01 -0.09 0.02 0.01 0.05 -0.23 19 1 -0.12 0.14 0.03 0.14 0.08 0.09 -0.17 -0.09 -0.04 20 1 0.00 0.02 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 21 1 0.01 -0.01 0.00 -0.01 0.02 0.02 0.03 0.00 0.00 22 8 -0.01 -0.02 0.00 -0.01 0.03 0.01 -0.03 0.03 0.03 23 8 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 903.6838 934.0344 963.1239 Red. masses -- 3.0889 2.2345 2.0043 Frc consts -- 1.4862 1.1486 1.0954 IR Inten -- 1.3023 13.2118 17.5593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.06 -0.08 -0.11 -0.04 0.07 0.04 0.05 2 6 0.05 -0.03 0.15 0.04 0.03 0.15 0.01 -0.07 -0.04 3 6 0.11 0.02 -0.05 0.03 0.11 0.04 0.03 0.12 0.02 4 6 -0.03 -0.06 -0.13 -0.01 -0.03 -0.09 -0.06 -0.11 -0.06 5 1 0.11 -0.07 -0.08 0.34 -0.15 -0.25 -0.07 0.04 0.32 6 1 0.09 -0.03 0.13 0.02 0.21 0.35 0.12 -0.16 -0.19 7 1 0.26 0.07 -0.11 0.13 0.27 0.12 0.23 0.34 0.09 8 1 -0.04 -0.03 -0.14 -0.37 -0.01 0.03 0.27 -0.33 -0.12 9 6 -0.06 0.07 0.02 -0.03 0.00 -0.08 0.04 0.03 -0.09 10 1 0.27 0.13 -0.09 -0.15 0.17 -0.17 -0.14 0.07 -0.09 11 1 -0.18 -0.03 -0.24 0.05 0.10 0.06 0.16 0.27 -0.06 12 6 -0.06 -0.05 -0.02 0.00 -0.01 0.05 -0.04 -0.02 0.08 13 1 -0.21 -0.03 -0.01 0.21 -0.05 0.16 0.17 -0.03 0.04 14 1 0.12 0.03 0.06 -0.14 0.02 -0.04 -0.21 -0.08 0.00 15 6 0.07 0.21 0.17 -0.06 -0.10 -0.08 0.03 0.02 -0.02 16 6 0.02 -0.11 -0.07 0.07 0.05 0.02 -0.11 -0.01 0.05 17 6 -0.02 0.02 0.00 0.06 0.01 0.02 -0.04 -0.01 -0.02 18 1 -0.11 0.21 0.30 -0.04 -0.15 -0.01 0.02 -0.04 0.08 19 1 0.29 0.19 0.36 -0.07 -0.09 -0.19 -0.30 0.18 0.03 20 1 -0.02 0.01 0.00 0.03 0.01 0.00 -0.01 -0.03 0.01 21 1 -0.06 -0.05 -0.02 0.08 0.03 0.02 -0.06 -0.02 -0.01 22 8 -0.06 -0.05 -0.03 -0.02 0.04 0.01 0.02 -0.01 0.01 23 8 -0.02 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 982.4365 1013.7490 1050.1064 Red. masses -- 3.8680 2.3886 2.1953 Frc consts -- 2.1996 1.4463 1.4263 IR Inten -- 6.6258 3.2650 4.2414 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.16 0.03 0.00 0.05 0.03 0.01 -0.03 -0.01 2 6 0.03 -0.11 0.09 -0.02 -0.07 -0.04 -0.04 0.09 -0.01 3 6 0.11 -0.18 0.25 0.17 0.04 -0.07 0.10 0.08 0.03 4 6 -0.05 -0.05 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 5 1 0.11 0.15 0.17 0.06 0.04 0.01 0.15 -0.06 0.24 6 1 0.01 -0.28 -0.07 -0.35 -0.16 0.07 -0.06 -0.02 -0.12 7 1 -0.04 -0.13 0.41 0.23 0.08 -0.07 0.26 0.07 -0.09 8 1 -0.11 0.06 -0.10 0.12 -0.12 0.01 -0.05 0.13 -0.05 9 6 -0.11 -0.04 -0.02 0.01 -0.01 0.06 0.06 -0.12 0.09 10 1 -0.07 -0.08 0.00 0.10 -0.07 0.09 -0.12 -0.07 0.09 11 1 -0.12 -0.06 -0.02 -0.02 0.07 -0.15 0.09 -0.20 0.32 12 6 0.04 0.14 -0.06 -0.12 0.01 -0.07 -0.14 0.07 -0.08 13 1 0.08 0.17 -0.21 -0.30 0.05 -0.20 -0.10 0.08 -0.15 14 1 -0.18 -0.05 -0.14 -0.02 -0.02 -0.02 -0.42 0.05 -0.25 15 6 0.06 -0.02 -0.10 -0.05 -0.14 0.08 0.00 0.05 -0.08 16 6 0.05 0.03 -0.11 0.06 0.14 -0.04 0.00 -0.09 0.06 17 6 0.02 0.04 0.03 0.03 0.01 0.03 -0.01 -0.01 -0.02 18 1 0.01 0.13 -0.28 -0.09 -0.38 0.47 0.01 0.11 -0.18 19 1 -0.04 0.34 0.02 -0.05 0.07 -0.19 0.27 -0.29 0.15 20 1 -0.04 -0.05 -0.05 -0.02 -0.06 -0.04 0.03 0.01 0.03 21 1 0.03 -0.05 -0.01 0.09 0.09 0.04 -0.04 -0.02 -0.01 22 8 -0.11 0.05 0.02 -0.03 0.03 -0.01 0.02 0.00 0.02 23 8 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 28 29 30 A A A Frequencies -- 1075.6794 1111.7851 1119.0923 Red. masses -- 1.8473 1.4352 1.3937 Frc consts -- 1.2594 1.0452 1.0284 IR Inten -- 8.2326 1.1202 1.4377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.02 -0.01 -0.03 -0.01 0.00 0.00 0.01 2 6 0.01 0.01 -0.07 0.11 0.06 0.01 0.01 0.02 -0.04 3 6 -0.03 0.10 0.05 0.01 -0.02 -0.04 0.04 0.00 -0.03 4 6 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.00 0.02 0.01 5 1 0.11 -0.09 0.21 0.08 -0.04 0.11 -0.15 0.02 -0.33 6 1 0.16 -0.11 -0.28 0.44 0.18 -0.05 0.00 0.38 0.34 7 1 -0.12 0.27 0.28 -0.09 -0.20 -0.15 -0.10 0.27 0.33 8 1 -0.05 0.05 0.02 -0.08 0.38 -0.12 0.09 -0.27 0.07 9 6 -0.03 0.06 0.11 0.01 -0.08 0.01 0.02 -0.03 0.00 10 1 0.31 0.13 -0.01 -0.13 -0.18 0.11 -0.07 -0.20 0.14 11 1 -0.22 -0.27 -0.02 0.08 0.01 0.10 0.06 0.08 -0.03 12 6 0.02 -0.10 -0.09 -0.04 0.03 0.00 -0.04 0.00 0.00 13 1 -0.24 -0.13 0.22 0.01 0.03 -0.06 -0.15 0.03 -0.12 14 1 0.14 0.29 -0.10 0.01 -0.08 0.05 0.05 -0.05 0.06 15 6 0.07 -0.03 -0.06 0.05 -0.01 0.03 0.12 -0.02 0.02 16 6 0.02 0.00 0.00 -0.07 0.02 0.02 -0.04 -0.01 0.02 17 6 0.00 0.02 0.02 -0.01 0.01 0.02 -0.03 0.03 0.04 18 1 0.02 -0.02 -0.04 0.01 -0.15 0.26 0.12 0.17 -0.27 19 1 -0.22 0.17 -0.08 -0.42 0.31 -0.07 0.03 -0.09 0.02 20 1 -0.04 -0.03 -0.04 -0.06 -0.03 -0.05 -0.15 -0.07 -0.12 21 1 0.01 -0.04 -0.01 0.02 -0.03 -0.02 0.05 -0.08 -0.05 22 8 -0.06 0.02 0.00 -0.03 0.00 -0.01 -0.06 0.02 0.00 23 8 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 31 32 33 A A A Frequencies -- 1134.1319 1147.9791 1171.2152 Red. masses -- 1.4791 1.6903 1.3833 Frc consts -- 1.1209 1.3124 1.1180 IR Inten -- 11.2458 5.8612 21.4827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.02 0.01 0.04 -0.02 0.05 2 6 -0.02 0.01 0.01 -0.08 0.02 0.00 0.03 -0.07 -0.02 3 6 -0.01 0.01 -0.01 0.02 0.01 -0.07 0.01 0.01 0.00 4 6 -0.01 0.00 0.01 0.01 0.02 0.01 -0.02 0.02 -0.05 5 1 0.05 -0.01 0.13 0.22 -0.05 0.36 0.18 -0.04 0.37 6 1 -0.08 -0.12 -0.09 -0.42 -0.21 -0.03 -0.09 0.13 0.26 7 1 -0.03 -0.07 -0.06 -0.24 -0.13 -0.03 -0.08 0.16 0.20 8 1 0.01 0.06 -0.01 -0.14 0.36 -0.04 -0.14 0.42 -0.14 9 6 0.01 0.01 -0.01 0.03 0.01 -0.04 -0.01 0.00 0.00 10 1 0.00 0.09 -0.07 -0.05 0.16 -0.14 0.00 -0.19 0.13 11 1 0.02 0.02 0.00 0.10 0.21 -0.09 0.04 0.26 -0.25 12 6 0.00 0.00 0.02 -0.03 -0.01 0.05 0.02 -0.02 -0.04 13 1 0.10 -0.01 0.05 0.23 -0.04 0.10 -0.18 0.00 -0.06 14 1 -0.04 -0.02 0.00 0.02 -0.10 0.11 0.27 0.02 0.10 15 6 0.02 0.01 0.00 0.14 -0.04 0.03 -0.09 0.01 -0.01 16 6 0.01 -0.02 0.00 0.04 -0.01 0.00 -0.06 0.01 0.01 17 6 -0.03 -0.07 0.16 -0.02 0.06 -0.02 0.00 -0.03 0.00 18 1 -0.01 0.04 -0.01 0.12 0.03 -0.07 -0.06 0.12 -0.19 19 1 0.06 -0.06 0.01 0.09 -0.09 -0.01 0.11 -0.13 0.07 20 1 -0.52 -0.04 -0.38 0.03 -0.07 0.01 0.01 0.02 0.01 21 1 0.64 0.19 -0.03 -0.22 -0.16 -0.04 0.06 0.10 0.03 22 8 0.01 0.01 -0.05 -0.08 0.02 0.01 0.05 -0.01 0.00 23 8 0.00 0.03 -0.05 0.01 -0.04 0.00 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1205.6931 1217.0230 1234.6654 Red. masses -- 1.5813 1.1390 1.6410 Frc consts -- 1.3544 0.9940 1.4739 IR Inten -- 0.9375 6.7187 66.6063 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.00 0.00 -0.03 -0.03 2 6 -0.07 -0.07 -0.03 0.01 0.01 0.00 -0.05 0.06 0.07 3 6 -0.12 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.02 4 6 0.01 0.03 -0.04 0.01 0.00 -0.01 0.02 0.01 0.03 5 1 0.10 -0.01 0.16 -0.02 0.00 -0.08 0.03 -0.04 0.04 6 1 -0.05 0.25 0.28 0.02 -0.02 -0.04 0.08 -0.27 -0.35 7 1 0.51 0.15 -0.26 -0.07 -0.04 0.02 -0.05 0.24 0.25 8 1 -0.11 0.13 -0.03 -0.03 -0.01 0.01 0.00 -0.05 0.06 9 6 0.01 0.05 -0.04 0.00 0.00 0.01 0.02 -0.03 -0.07 10 1 -0.05 -0.10 0.07 0.02 0.06 -0.03 -0.18 -0.10 0.02 11 1 -0.06 -0.25 0.20 0.00 -0.01 0.00 0.10 0.03 0.09 12 6 0.07 0.01 0.03 -0.01 0.00 0.00 0.01 0.01 0.03 13 1 -0.28 0.10 -0.23 0.09 -0.02 0.05 -0.41 0.12 -0.32 14 1 -0.14 0.00 -0.08 -0.03 0.01 -0.01 0.30 -0.16 0.24 15 6 0.06 0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 16 6 0.07 -0.03 0.02 -0.02 0.00 -0.01 0.02 -0.01 -0.02 17 6 -0.01 0.02 0.00 -0.02 0.04 -0.04 0.10 -0.07 -0.02 18 1 0.06 -0.09 0.15 -0.04 0.09 -0.08 0.02 -0.04 0.03 19 1 -0.09 0.03 -0.07 -0.01 0.03 0.02 0.01 0.06 0.02 20 1 -0.04 -0.17 -0.07 0.02 -0.57 -0.14 0.12 -0.25 -0.02 21 1 -0.03 0.10 0.05 -0.09 0.70 0.30 0.04 0.03 0.03 22 8 -0.02 0.00 -0.02 0.01 0.00 -0.02 -0.04 0.00 0.00 23 8 0.00 -0.01 0.01 0.01 -0.04 0.05 -0.07 0.08 0.03 37 38 39 A A A Frequencies -- 1237.6483 1253.3552 1284.9232 Red. masses -- 2.1538 1.7561 1.2798 Frc consts -- 1.9438 1.6253 1.2449 IR Inten -- 51.6388 8.1282 10.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.04 2 6 0.00 -0.03 -0.05 0.03 -0.03 -0.03 0.00 0.07 0.04 3 6 0.02 0.00 0.04 0.02 -0.02 -0.07 -0.05 0.02 0.05 4 6 -0.01 -0.03 -0.03 -0.02 0.03 0.01 0.01 0.00 0.02 5 1 -0.09 0.06 -0.07 0.06 -0.02 0.10 0.02 -0.01 0.02 6 1 -0.11 0.25 0.30 0.05 0.06 0.05 -0.14 -0.13 -0.09 7 1 -0.18 -0.27 -0.08 0.14 0.12 -0.02 0.36 -0.02 -0.27 8 1 0.01 0.04 -0.06 0.02 0.08 -0.02 0.01 -0.13 0.06 9 6 0.00 0.02 0.04 -0.01 0.01 0.02 -0.02 0.00 0.02 10 1 0.09 -0.02 0.05 0.07 0.21 -0.14 -0.05 -0.40 0.31 11 1 -0.02 0.11 -0.15 -0.08 -0.25 0.18 0.06 0.40 -0.33 12 6 -0.01 -0.02 -0.02 -0.02 0.02 0.02 0.03 -0.02 -0.06 13 1 0.23 -0.10 0.24 0.21 0.00 0.05 0.09 -0.06 0.15 14 1 -0.12 0.09 -0.11 -0.25 0.02 -0.11 0.00 0.13 -0.11 15 6 0.07 0.05 -0.09 -0.04 -0.08 0.14 0.02 -0.04 0.04 16 6 -0.02 -0.02 0.05 -0.01 0.00 -0.05 0.01 -0.02 -0.01 17 6 0.14 -0.10 -0.03 0.08 -0.07 -0.01 0.01 0.00 0.00 18 1 0.10 -0.25 0.31 0.11 0.33 -0.55 0.12 0.09 -0.22 19 1 0.06 -0.16 0.03 -0.16 0.26 -0.01 -0.12 0.13 -0.01 20 1 0.14 -0.42 -0.07 0.10 -0.15 0.00 0.00 -0.07 -0.02 21 1 0.05 -0.09 -0.01 0.05 -0.16 -0.06 -0.01 -0.02 0.00 22 8 -0.06 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 23 8 -0.11 0.12 0.04 -0.07 0.07 0.01 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1313.3252 1331.7678 1342.0392 Red. masses -- 1.3901 1.5106 1.3544 Frc consts -- 1.4127 1.5786 1.4373 IR Inten -- 2.7764 1.4897 2.8278 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.06 -0.02 -0.01 -0.03 0.03 0.02 0.06 2 6 0.05 0.02 0.02 0.09 0.02 -0.05 0.03 0.03 -0.03 3 6 -0.05 -0.06 -0.05 -0.04 0.02 0.06 -0.02 0.02 0.05 4 6 0.01 -0.04 0.01 0.00 0.02 0.00 0.00 -0.07 -0.02 5 1 -0.17 0.01 -0.32 0.03 -0.02 0.10 -0.19 0.05 -0.34 6 1 0.03 -0.22 -0.21 -0.22 0.01 0.13 -0.33 -0.10 0.05 7 1 0.29 0.39 0.14 0.20 -0.06 -0.19 0.19 0.02 -0.10 8 1 -0.09 0.36 -0.08 0.06 -0.19 0.05 -0.08 0.24 -0.09 9 6 -0.04 -0.02 0.03 -0.05 -0.12 0.06 0.02 0.02 -0.03 10 1 0.06 0.05 -0.04 0.12 0.53 -0.44 -0.05 -0.01 0.00 11 1 -0.02 0.07 -0.06 0.05 0.20 -0.12 -0.04 -0.23 0.17 12 6 0.02 0.03 -0.01 0.03 0.04 0.00 -0.09 0.02 -0.05 13 1 0.14 0.01 0.04 -0.23 0.11 -0.18 0.19 -0.04 0.11 14 1 -0.16 0.05 -0.12 0.21 -0.08 0.13 0.49 -0.10 0.32 15 6 0.02 0.01 0.01 0.02 0.00 -0.01 0.00 -0.01 -0.01 16 6 -0.07 0.08 -0.01 -0.05 0.00 0.03 0.02 -0.04 0.02 17 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.20 0.09 0.17 -0.05 -0.06 -0.17 0.11 -0.04 19 1 0.25 -0.25 0.03 -0.04 -0.02 0.02 -0.15 0.12 -0.01 20 1 -0.02 -0.04 -0.03 -0.02 -0.07 -0.03 -0.01 -0.01 -0.01 21 1 -0.02 -0.04 -0.01 -0.02 -0.03 -0.01 0.01 -0.05 -0.02 22 8 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1363.7832 1373.5413 1394.3438 Red. masses -- 1.2197 1.6281 1.3741 Frc consts -- 1.3366 1.8097 1.5740 IR Inten -- 5.7434 6.0071 9.9499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.02 0.02 0.04 0.03 0.01 0.04 2 6 -0.01 -0.04 0.01 -0.04 -0.04 0.03 0.02 0.05 -0.02 3 6 0.02 0.02 0.04 0.01 0.14 0.05 0.03 0.05 -0.02 4 6 0.00 0.01 0.00 -0.01 -0.08 -0.04 0.00 -0.05 -0.02 5 1 0.07 0.00 0.14 -0.10 0.04 -0.25 -0.14 0.03 -0.25 6 1 0.16 0.06 0.02 0.31 0.00 -0.14 -0.32 -0.09 0.04 7 1 0.04 -0.08 -0.07 -0.12 -0.39 -0.36 -0.25 -0.11 0.02 8 1 0.03 -0.10 0.03 -0.08 0.16 -0.09 -0.07 0.19 -0.08 9 6 0.02 0.03 -0.03 0.01 0.01 -0.01 -0.02 -0.01 -0.01 10 1 0.00 -0.06 0.05 0.00 0.01 -0.01 -0.04 -0.02 0.00 11 1 0.00 -0.14 0.16 0.01 -0.01 0.02 -0.03 0.03 -0.05 12 6 -0.06 0.00 -0.03 0.03 -0.04 0.02 0.06 -0.03 0.05 13 1 0.13 -0.04 0.08 -0.33 0.04 -0.16 -0.27 0.04 -0.16 14 1 0.26 -0.03 0.17 0.01 0.04 0.00 -0.26 0.05 -0.15 15 6 -0.03 0.02 0.02 0.02 -0.07 0.04 -0.03 0.02 0.02 16 6 -0.01 0.03 -0.01 -0.04 0.07 -0.04 0.04 -0.06 0.03 17 6 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 -0.05 -0.01 18 1 0.74 -0.28 -0.17 0.02 0.12 -0.24 0.31 -0.07 -0.11 19 1 0.10 -0.07 0.01 0.26 -0.20 0.01 -0.23 0.21 0.00 20 1 0.02 0.15 0.06 -0.05 -0.20 -0.10 0.07 0.34 0.15 21 1 0.02 0.17 0.07 -0.05 -0.20 -0.07 0.08 0.29 0.10 22 8 -0.04 -0.03 -0.02 0.02 0.01 0.00 -0.04 -0.01 -0.02 23 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1410.0966 1439.8918 1516.5681 Red. masses -- 1.7071 1.6341 1.0782 Frc consts -- 1.9999 1.9961 1.4611 IR Inten -- 3.6744 70.0981 1.2651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.01 2 6 0.18 0.01 0.02 0.05 -0.02 0.01 -0.02 0.00 0.00 3 6 0.01 0.02 0.00 -0.03 0.01 0.01 0.01 0.01 0.00 4 6 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 5 1 0.06 -0.04 0.16 0.03 0.00 0.09 -0.01 0.01 -0.01 6 1 -0.49 -0.32 0.09 0.03 -0.03 0.01 0.01 0.02 0.00 7 1 -0.12 -0.10 -0.02 0.13 -0.03 -0.14 -0.01 0.01 0.00 8 1 0.06 -0.16 0.04 0.04 -0.03 0.01 0.00 0.02 -0.01 9 6 -0.04 0.07 -0.07 -0.01 0.01 -0.01 -0.05 0.00 -0.03 10 1 -0.05 -0.29 0.19 0.01 -0.03 0.02 0.51 -0.14 -0.03 11 1 -0.14 -0.36 0.26 -0.02 -0.08 0.07 0.21 0.25 0.40 12 6 0.03 -0.02 0.03 -0.01 0.01 0.00 0.02 0.03 -0.03 13 1 -0.14 0.00 -0.02 0.01 0.00 0.03 -0.24 -0.04 0.41 14 1 -0.13 -0.02 -0.06 0.02 -0.03 0.02 -0.12 -0.45 0.01 15 6 0.00 0.01 -0.01 0.13 -0.08 0.00 0.00 0.00 0.00 16 6 -0.09 0.04 0.02 -0.08 0.06 -0.01 0.01 -0.01 0.00 17 6 0.00 0.03 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 18 1 0.05 -0.04 0.02 -0.37 0.19 0.01 -0.01 0.01 -0.01 19 1 0.06 -0.13 0.05 0.20 -0.20 0.04 -0.01 0.02 0.00 20 1 -0.06 -0.22 -0.12 0.19 0.49 0.29 0.00 0.00 0.00 21 1 -0.07 -0.17 -0.05 0.16 0.47 0.15 0.00 0.00 0.00 22 8 0.02 0.00 0.01 -0.07 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1532.9487 1552.3670 1557.3215 Red. masses -- 1.2002 2.9529 1.1698 Frc consts -- 1.6617 4.1927 1.6715 IR Inten -- 7.3303 22.7831 36.6696 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.04 0.13 -0.16 0.18 -0.02 0.02 -0.03 2 6 -0.01 0.01 0.00 -0.03 0.03 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.02 -0.04 0.04 0.00 0.01 -0.01 4 6 -0.02 0.05 -0.04 -0.10 0.23 -0.18 0.02 -0.03 0.03 5 1 -0.01 -0.04 -0.05 -0.05 -0.17 -0.21 0.01 0.03 0.03 6 1 0.02 -0.03 -0.05 -0.05 -0.16 -0.20 0.00 0.02 0.03 7 1 0.00 -0.05 -0.03 -0.03 -0.23 -0.10 -0.01 0.03 0.02 8 1 -0.01 -0.09 -0.01 -0.03 -0.39 -0.04 0.00 0.06 0.01 9 6 0.05 0.01 0.03 -0.03 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.45 0.13 0.02 0.25 -0.08 -0.01 -0.04 0.01 0.00 11 1 -0.18 -0.22 -0.36 0.11 0.14 0.20 -0.01 -0.02 -0.03 12 6 0.03 0.04 -0.04 -0.03 -0.02 0.01 0.01 0.00 0.00 13 1 -0.24 -0.04 0.46 0.21 0.01 -0.21 -0.03 0.00 0.02 14 1 -0.12 -0.50 0.02 0.09 0.26 0.01 -0.01 -0.03 0.00 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 16 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.09 0.05 0.00 18 1 0.04 -0.01 -0.01 -0.01 -0.03 0.04 0.03 -0.01 0.00 19 1 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 20 1 0.01 0.01 0.01 0.17 -0.04 0.19 0.43 -0.33 0.45 21 1 0.02 0.00 0.00 0.27 0.00 -0.12 0.61 -0.04 -0.32 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 2890.5188 2908.1059 2994.1232 Red. masses -- 1.0650 1.0936 1.0803 Frc consts -- 5.2427 5.4490 5.7059 IR Inten -- 216.0542 207.6922 10.6565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.03 -0.06 -0.05 -0.02 0.07 0.00 0.00 0.00 18 1 0.01 0.01 0.01 0.00 0.01 0.01 0.41 0.74 0.52 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.15 0.04 -0.17 0.72 0.14 -0.65 -0.01 0.00 0.01 21 1 0.34 -0.37 0.82 -0.10 0.08 -0.17 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.7650 3066.7352 3094.9621 Red. masses -- 1.0623 1.0624 1.1035 Frc consts -- 5.8445 5.8871 6.2280 IR Inten -- 24.5800 46.9082 5.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.03 -0.03 -0.02 0.03 -0.03 -0.02 0.03 -0.03 7 1 -0.01 0.02 -0.02 0.03 -0.04 0.05 0.01 -0.02 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.02 -0.04 -0.02 -0.02 -0.03 -0.04 0.03 0.03 10 1 0.10 0.41 0.57 0.08 0.30 0.42 -0.04 -0.13 -0.18 11 1 0.34 -0.17 -0.12 0.19 -0.10 -0.07 0.53 -0.25 -0.16 12 6 0.02 0.03 -0.01 -0.03 -0.04 0.03 0.02 -0.05 -0.05 13 1 -0.05 -0.47 -0.10 0.05 0.56 0.12 0.05 0.50 0.09 14 1 -0.15 0.07 0.26 0.28 -0.13 -0.49 -0.27 0.11 0.47 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.01 0.02 0.03 0.02 0.00 0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3113.6959 3126.8502 3131.8622 Red. masses -- 1.1048 1.0879 1.0885 Frc consts -- 6.3106 6.2670 6.2904 IR Inten -- 30.3992 21.2156 18.0280 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 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.06 0.05 3 6 0.00 0.00 0.00 -0.04 0.05 -0.05 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 6 1 -0.04 0.06 -0.06 0.06 -0.10 0.10 -0.38 0.65 -0.62 7 1 -0.02 0.02 -0.02 0.44 -0.61 0.63 0.07 -0.09 0.10 8 1 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.00 0.00 -0.01 9 6 -0.04 0.04 0.04 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.07 -0.23 -0.32 0.00 -0.01 -0.02 0.00 -0.01 0.00 11 1 0.56 -0.26 -0.16 0.01 -0.01 0.00 -0.10 0.05 0.03 12 6 -0.02 0.04 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.04 -0.38 -0.07 -0.01 -0.08 -0.02 0.00 -0.01 0.00 14 1 0.25 -0.10 -0.43 -0.01 0.00 0.01 -0.02 0.01 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3230.3124 3247.3465 3259.5188 Red. masses -- 1.0871 1.0991 1.0928 Frc consts -- 6.6837 6.8290 6.8405 IR Inten -- 2.0441 5.4136 2.6661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.05 -0.03 -0.02 -0.06 0.00 0.00 0.01 5 1 0.08 0.78 0.02 0.06 0.61 0.01 -0.01 -0.07 0.00 6 1 -0.01 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.03 0.03 7 1 -0.01 0.02 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 8 1 -0.21 -0.18 -0.55 0.27 0.22 0.70 -0.02 -0.02 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.04 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.06 -0.05 0.07 -0.56 -0.47 0.67 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 830.870591664.065051824.87227 X 0.99989 0.01264 0.00756 Y -0.01207 0.99742 -0.07077 Z -0.00843 0.07067 0.99746 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10424 0.05205 0.04746 Rotational constants (GHZ): 2.17211 1.08454 0.98897 1 imaginary frequencies ignored. Zero-point vibrational energy 509572.0 (Joules/Mol) 121.79062 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.64 276.95 313.03 346.82 437.90 (Kelvin) 503.01 551.31 604.22 697.63 796.48 842.75 913.06 1031.44 1050.54 1076.83 1174.07 1181.90 1201.86 1230.49 1271.88 1300.20 1343.87 1385.72 1413.51 1458.56 1510.87 1547.66 1599.61 1610.12 1631.76 1651.68 1685.12 1734.72 1751.02 1776.41 1780.70 1803.30 1848.72 1889.58 1916.11 1930.89 1962.18 1976.22 2006.15 2028.81 2071.68 2182.00 2205.57 2233.51 2240.64 4158.81 4184.11 4307.87 4396.56 4412.34 4452.95 4479.91 4498.83 4506.05 4647.69 4672.20 4689.71 Zero-point correction= 0.194086 (Hartree/Particle) Thermal correction to Energy= 0.202519 Thermal correction to Enthalpy= 0.203463 Thermal correction to Gibbs Free Energy= 0.161246 Sum of electronic and zero-point Energies= -500.264447 Sum of electronic and thermal Energies= -500.256014 Sum of electronic and thermal Enthalpies= -500.255069 Sum of electronic and thermal Free Energies= -500.297286 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.083 35.468 88.853 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.313 Vibrational 125.305 29.506 18.572 Vibration 1 0.612 1.922 2.930 Vibration 2 0.634 1.850 2.204 Vibration 3 0.646 1.814 1.979 Vibration 4 0.658 1.778 1.795 Vibration 5 0.695 1.665 1.393 Vibration 6 0.727 1.576 1.168 Vibration 7 0.752 1.506 1.027 Vibration 8 0.783 1.427 0.892 Vibration 9 0.841 1.284 0.697 Vibration 10 0.909 1.132 0.537 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.679149D-74 -74.168035 -170.778211 Total V=0 0.127352D+16 15.105004 34.780557 Vib (Bot) 0.162021D-87 -87.790429 -202.144932 Vib (Bot) 1 0.155447D+01 0.191582 0.441135 Vib (Bot) 2 0.103879D+01 0.016528 0.038057 Vib (Bot) 3 0.910092D+00 -0.040915 -0.094210 Vib (Bot) 4 0.813058D+00 -0.089878 -0.206953 Vib (Bot) 5 0.623310D+00 -0.205296 -0.472711 Vib (Bot) 6 0.527857D+00 -0.277483 -0.638929 Vib (Bot) 7 0.470799D+00 -0.327164 -0.753323 Vib (Bot) 8 0.418133D+00 -0.378685 -0.871955 Vib (Bot) 9 0.343479D+00 -0.464099 -1.068628 Vib (Bot) 10 0.282511D+00 -0.548965 -1.264038 Vib (Bot) 11 0.258654D+00 -0.587280 -1.352262 Vib (V=0) 0.303816D+02 1.482610 3.413836 Vib (V=0) 1 0.213290D+01 0.328971 0.757485 Vib (V=0) 2 0.165286D+01 0.218236 0.502507 Vib (V=0) 3 0.153840D+01 0.187068 0.430741 Vib (V=0) 4 0.145450D+01 0.162713 0.374660 Vib (V=0) 5 0.129907D+01 0.113633 0.261650 Vib (V=0) 6 0.122707D+01 0.088870 0.204631 Vib (V=0) 7 0.118677D+01 0.074366 0.171235 Vib (V=0) 8 0.115179D+01 0.061375 0.141321 Vib (V=0) 9 0.110661D+01 0.043995 0.101303 Vib (V=0) 10 0.107429D+01 0.031123 0.071663 Vib (V=0) 11 0.106294D+01 0.026509 0.061039 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.568610D+06 5.754814 13.250950 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004457 0.000002009 -0.000005039 2 6 -0.000003592 -0.000001046 -0.000001433 3 6 0.000000291 0.000000095 0.000001397 4 6 0.000000438 -0.000000736 0.000000738 5 1 -0.000000852 0.000000417 -0.000000889 6 1 -0.000000689 -0.000000800 -0.000000362 7 1 0.000000624 0.000001094 0.000000788 8 1 0.000000983 0.000001311 -0.000000749 9 6 0.000000342 0.000000127 0.000001208 10 1 -0.000000449 -0.000000829 0.000001354 11 1 -0.000000189 -0.000000441 0.000001051 12 6 -0.000000484 -0.000000432 0.000001431 13 1 0.000000321 0.000000381 0.000002070 14 1 0.000000495 0.000001400 0.000001084 15 6 -0.000000572 -0.000001601 -0.000001516 16 6 -0.000001194 0.000000432 0.000003697 17 6 0.000000022 -0.000002087 -0.000000206 18 1 -0.000000444 -0.000001102 0.000001182 19 1 0.000000365 -0.000001234 -0.000001052 20 1 -0.000000098 -0.000000126 -0.000001409 21 1 0.000000288 -0.000000016 -0.000000793 22 8 0.000001410 0.000002106 0.000000371 23 8 -0.000001473 0.000001077 -0.000002924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005039 RMS 0.000001448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003970 RMS 0.000000716 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.23851 0.00259 0.00452 0.00912 0.01042 Eigenvalues --- 0.01211 0.01586 0.01803 0.02268 0.02680 Eigenvalues --- 0.03510 0.03636 0.04044 0.04273 0.04407 Eigenvalues --- 0.04490 0.04847 0.05534 0.06632 0.06813 Eigenvalues --- 0.06952 0.07308 0.07694 0.08160 0.08625 Eigenvalues --- 0.09531 0.09691 0.09722 0.10274 0.10704 Eigenvalues --- 0.10742 0.11134 0.12277 0.16551 0.18302 Eigenvalues --- 0.19228 0.20258 0.21471 0.22775 0.22859 Eigenvalues --- 0.24508 0.24794 0.24915 0.26679 0.26835 Eigenvalues --- 0.29107 0.29305 0.30990 0.31259 0.32528 Eigenvalues --- 0.33154 0.33445 0.34016 0.34235 0.34609 Eigenvalues --- 0.34761 0.36887 0.36996 0.37371 0.39385 Eigenvalues --- 0.45950 0.53966 1.21186 Eigenvectors required to have negative eigenvalues: D65 A6 D66 D67 A12 1 -0.30618 0.30105 -0.27165 -0.25095 0.20219 A33 A35 D41 D20 R2 1 0.19890 -0.17630 0.15480 -0.15242 -0.15210 Angle between quadratic step and forces= 69.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001026 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 2.89294 0.00000 0.00000 0.00000 0.00000 2.89294 R2 2.58092 0.00000 0.00000 0.00000 0.00000 2.58092 R3 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 R4 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R5 2.92038 0.00000 0.00000 0.00000 0.00000 2.92038 R6 2.77828 0.00000 0.00000 0.00000 0.00000 2.77828 R7 2.87228 0.00000 0.00000 0.00000 0.00000 2.87228 R8 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R9 2.93588 0.00000 0.00000 0.00000 0.00000 2.93588 R10 2.95251 0.00000 0.00000 0.00001 0.00001 2.95252 R11 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R12 2.07200 0.00000 0.00000 0.00000 0.00000 2.07200 R13 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 R14 2.93551 0.00000 0.00000 0.00000 0.00000 2.93551 R15 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 R16 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R17 2.85485 0.00000 0.00000 0.00000 0.00000 2.85485 R18 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 R19 2.62505 0.00000 0.00000 0.00000 0.00000 2.62506 R20 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 R21 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 R22 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 R23 2.82662 0.00000 0.00000 -0.00001 -0.00001 2.82661 R24 2.51070 0.00000 0.00000 0.00001 0.00001 2.51071 A1 2.00133 0.00000 0.00000 0.00000 0.00000 2.00133 A2 2.09840 0.00000 0.00000 0.00001 0.00001 2.09841 A3 2.15750 0.00000 0.00000 0.00001 0.00001 2.15751 A4 1.95693 0.00000 0.00000 0.00000 0.00000 1.95693 A5 1.94993 0.00000 0.00000 0.00001 0.00001 1.94994 A6 1.51011 0.00000 0.00000 -0.00002 -0.00002 1.51009 A7 1.98127 0.00000 0.00000 0.00000 0.00000 1.98127 A8 1.99887 0.00000 0.00000 0.00000 0.00000 1.99887 A9 2.01681 0.00000 0.00000 0.00000 0.00000 2.01681 A10 1.98075 0.00000 0.00000 0.00000 0.00000 1.98075 A11 1.87425 0.00000 0.00000 0.00000 0.00000 1.87425 A12 1.83614 0.00000 0.00000 0.00000 0.00000 1.83614 A13 1.95388 0.00000 0.00000 0.00000 0.00000 1.95388 A14 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A15 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A16 1.98798 0.00000 0.00000 0.00000 0.00000 1.98798 A17 2.14893 0.00000 0.00000 0.00000 0.00000 2.14893 A18 2.13362 0.00000 0.00000 0.00000 0.00000 2.13362 A19 1.90528 0.00000 0.00000 0.00000 0.00000 1.90528 A20 1.88888 0.00000 0.00000 0.00000 0.00000 1.88888 A21 1.92796 0.00000 0.00000 0.00001 0.00001 1.92796 A22 1.86719 0.00000 0.00000 0.00000 0.00000 1.86718 A23 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A24 1.93572 0.00000 0.00000 0.00000 0.00000 1.93571 A25 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A26 1.91713 0.00000 0.00000 0.00000 0.00000 1.91713 A27 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A28 1.93180 0.00000 0.00000 0.00000 0.00000 1.93181 A29 1.93304 0.00000 0.00000 0.00000 0.00000 1.93304 A30 1.86785 0.00000 0.00000 0.00000 0.00000 1.86785 A31 1.77802 0.00000 0.00000 0.00000 0.00000 1.77801 A32 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A33 2.03328 0.00000 0.00000 0.00000 0.00000 2.03328 A34 1.86619 0.00000 0.00000 0.00001 0.00001 1.86620 A35 2.04801 0.00000 0.00000 -0.00001 -0.00001 2.04800 A36 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A37 2.00185 0.00000 0.00000 0.00000 0.00000 2.00185 A38 2.13749 0.00000 0.00000 0.00000 0.00000 2.13749 A39 2.13323 0.00000 0.00000 -0.00001 -0.00001 2.13322 A40 1.87751 0.00000 0.00000 0.00000 0.00000 1.87751 A41 1.81320 0.00000 0.00000 0.00000 0.00000 1.81320 A42 2.00788 0.00000 0.00000 0.00000 0.00000 2.00788 A43 1.83268 0.00000 0.00000 0.00001 0.00001 1.83268 A44 1.99124 0.00000 0.00000 0.00000 0.00000 1.99124 A45 1.92508 0.00000 0.00000 -0.00001 -0.00001 1.92507 A46 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 D1 -3.08485 0.00000 0.00000 -0.00002 -0.00002 -3.08487 D2 0.95157 0.00000 0.00000 -0.00003 -0.00003 0.95154 D3 -1.07593 0.00000 0.00000 -0.00002 -0.00002 -1.07596 D4 -0.17742 0.00000 0.00000 0.00005 0.00005 -0.17737 D5 -2.42418 0.00000 0.00000 0.00003 0.00003 -2.42415 D6 1.83150 0.00000 0.00000 0.00004 0.00004 1.83154 D7 -0.04861 0.00000 0.00000 0.00003 0.00003 -0.04857 D8 -3.02310 0.00000 0.00000 0.00000 0.00000 -3.02310 D9 -2.94708 0.00000 0.00000 -0.00003 -0.00003 -2.94711 D10 0.36162 0.00000 0.00000 -0.00007 -0.00007 0.36155 D11 -2.87478 0.00000 0.00000 0.00001 0.00001 -2.87477 D12 1.38205 0.00000 0.00000 0.00001 0.00001 1.38206 D13 -0.74017 0.00000 0.00000 0.00001 0.00001 -0.74016 D14 1.17458 0.00000 0.00000 0.00000 0.00000 1.17458 D15 -0.85178 0.00000 0.00000 0.00000 0.00000 -0.85178 D16 -2.97399 0.00000 0.00000 0.00000 0.00000 -2.97400 D17 -1.18557 0.00000 0.00000 -0.00001 -0.00001 -1.18558 D18 3.07125 0.00000 0.00000 -0.00001 -0.00001 3.07124 D19 0.94903 0.00000 0.00000 -0.00001 -0.00001 0.94902 D20 1.52596 0.00000 0.00000 0.00002 0.00002 1.52598 D21 -1.76866 0.00000 0.00000 -0.00002 -0.00002 -1.76868 D22 -2.78905 0.00000 0.00000 0.00001 0.00001 -2.78904 D23 0.19951 0.00000 0.00000 -0.00003 -0.00003 0.19948 D24 -0.43674 0.00000 0.00000 0.00002 0.00002 -0.43672 D25 2.55182 0.00000 0.00000 -0.00002 -0.00002 2.55180 D26 3.13434 0.00000 0.00000 -0.00002 -0.00002 3.13432 D27 -0.17271 0.00000 0.00000 0.00002 0.00002 -0.17269 D28 -0.97986 0.00000 0.00000 -0.00002 -0.00002 -0.97988 D29 1.99628 0.00000 0.00000 0.00002 0.00002 1.99629 D30 1.03176 0.00000 0.00000 -0.00003 -0.00003 1.03174 D31 -2.27528 0.00000 0.00000 0.00001 0.00001 -2.27527 D32 1.11112 0.00000 0.00000 0.00000 0.00000 1.11111 D33 -3.05386 0.00000 0.00000 0.00000 0.00000 -3.05386 D34 -1.00620 0.00000 0.00000 0.00000 0.00000 -1.00619 D35 -2.98686 0.00000 0.00000 0.00000 0.00000 -2.98687 D36 -0.86866 0.00000 0.00000 0.00000 0.00000 -0.86866 D37 1.17901 0.00000 0.00000 0.00000 0.00000 1.17901 D38 -0.86386 0.00000 0.00000 0.00000 0.00000 -0.86386 D39 1.25434 0.00000 0.00000 0.00000 0.00000 1.25434 D40 -2.98117 0.00000 0.00000 0.00001 0.00001 -2.98117 D41 -0.63668 0.00000 0.00000 0.00001 0.00001 -0.63667 D42 -2.60803 0.00000 0.00000 0.00001 0.00001 -2.60803 D43 1.61471 0.00000 0.00000 0.00000 0.00000 1.61471 D44 -2.77739 0.00000 0.00000 0.00001 0.00001 -2.77737 D45 1.53445 0.00000 0.00000 0.00000 0.00000 1.53445 D46 -0.52600 0.00000 0.00000 0.00000 0.00000 -0.52600 D47 1.36346 0.00000 0.00000 0.00001 0.00001 1.36347 D48 -0.60789 0.00000 0.00000 0.00000 0.00000 -0.60789 D49 -2.66833 0.00000 0.00000 0.00000 0.00000 -2.66833 D50 -0.24500 0.00000 0.00000 0.00000 0.00000 -0.24500 D51 -2.35423 0.00000 0.00000 0.00000 0.00000 -2.35423 D52 1.86017 0.00000 0.00000 0.00000 0.00000 1.86017 D53 1.87083 0.00000 0.00000 0.00000 0.00000 1.87083 D54 -0.23840 0.00000 0.00000 0.00000 0.00000 -0.23840 D55 -2.30719 0.00000 0.00000 -0.00001 -0.00001 -2.30719 D56 -2.33928 0.00000 0.00000 -0.00001 -0.00001 -2.33928 D57 1.83468 0.00000 0.00000 -0.00001 -0.00001 1.83467 D58 -0.23411 0.00000 0.00000 -0.00001 -0.00001 -0.23412 D59 -0.65658 0.00000 0.00000 -0.00002 -0.00002 -0.65660 D60 2.63762 0.00000 0.00000 0.00002 0.00002 2.63764 D61 1.34790 0.00000 0.00000 -0.00002 -0.00002 1.34788 D62 -1.64108 0.00000 0.00000 0.00003 0.00003 -1.64106 D63 -2.89864 0.00000 0.00000 -0.00001 -0.00001 -2.89866 D64 0.39556 0.00000 0.00000 0.00003 0.00003 0.39559 D65 -1.17453 0.00000 0.00000 0.00000 0.00000 -1.17453 D66 0.93913 0.00000 0.00000 -0.00001 -0.00001 0.93912 D67 2.99998 0.00000 0.00000 -0.00001 -0.00001 2.99997 D68 -2.32448 0.00000 0.00000 -0.00002 -0.00002 -2.32451 D69 1.98914 0.00000 0.00000 -0.00003 -0.00003 1.98912 D70 -0.16366 0.00000 0.00000 -0.00002 -0.00002 -0.16368 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.489960D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3658 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5454 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4702 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5199 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5536 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5624 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0837 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0965 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5534 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0959 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5107 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1032 -DE/DX = 0.0 ! ! R19 R(15,22) 1.3891 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0827 -DE/DX = 0.0 ! ! R21 R(17,20) 1.1092 -DE/DX = 0.0 ! ! R22 R(17,21) 1.1102 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4958 -DE/DX = 0.0 ! ! R24 R(17,23) 1.3286 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6675 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2296 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.6156 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.1237 -DE/DX = 0.0 ! ! A5 A(1,2,9) 111.7227 -DE/DX = 0.0 ! ! A6 A(1,2,16) 86.5229 -DE/DX = 0.0 ! ! A7 A(6,2,9) 113.5182 -DE/DX = 0.0 ! ! A8 A(6,2,16) 114.5268 -DE/DX = 0.0 ! ! A9 A(9,2,16) 115.5547 -DE/DX = 0.0 ! ! A10 A(4,3,7) 113.4888 -DE/DX = 0.0 ! ! A11 A(4,3,12) 107.3867 -DE/DX = 0.0 ! ! A12 A(4,3,15) 105.2031 -DE/DX = 0.0 ! ! A13 A(7,3,12) 111.9491 -DE/DX = 0.0 ! ! A14 A(7,3,15) 110.1363 -DE/DX = 0.0 ! ! A15 A(12,3,15) 108.3356 -DE/DX = 0.0 ! ! A16 A(1,4,3) 113.9026 -DE/DX = 0.0 ! ! A17 A(1,4,8) 123.1245 -DE/DX = 0.0 ! ! A18 A(3,4,8) 122.2475 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.1646 -DE/DX = 0.0 ! ! A20 A(2,9,11) 108.2248 -DE/DX = 0.0 ! ! A21 A(2,9,12) 110.4637 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9819 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9875 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9083 -DE/DX = 0.0 ! ! A25 A(3,12,9) 108.9009 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.8435 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.6198 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.6841 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.7551 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.0198 -DE/DX = 0.0 ! ! A31 A(3,15,16) 101.8729 -DE/DX = 0.0 ! ! A32 A(3,15,18) 109.4826 -DE/DX = 0.0 ! ! A33 A(3,15,22) 116.4981 -DE/DX = 0.0 ! ! A34 A(16,15,18) 106.925 -DE/DX = 0.0 ! ! A35 A(16,15,22) 117.3425 -DE/DX = 0.0 ! ! A36 A(18,15,22) 104.3593 -DE/DX = 0.0 ! ! A37 A(2,16,15) 114.6974 -DE/DX = 0.0 ! ! A38 A(2,16,19) 122.469 -DE/DX = 0.0 ! ! A39 A(15,16,19) 122.2249 -DE/DX = 0.0 ! ! A40 A(20,17,21) 107.5736 -DE/DX = 0.0 ! ! A41 A(20,17,22) 103.8887 -DE/DX = 0.0 ! ! A42 A(20,17,23) 115.043 -DE/DX = 0.0 ! ! A43 A(21,17,22) 105.0047 -DE/DX = 0.0 ! ! A44 A(21,17,23) 114.0899 -DE/DX = 0.0 ! ! A45 A(22,17,23) 110.2988 -DE/DX = 0.0 ! ! A46 A(15,22,17) 111.2272 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -176.7487 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 54.5212 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -61.6463 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -10.1652 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -138.8954 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 104.9371 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -2.785 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -173.2107 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -168.8552 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 20.7192 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -164.7126 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 79.1854 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -42.4087 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 67.2987 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -48.8033 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -170.3974 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -67.9283 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) 175.9698 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 54.3757 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 87.4312 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -101.3367 -DE/DX = 0.0 ! ! D22 D(6,2,16,15) -159.8008 -DE/DX = 0.0 ! ! D23 D(6,2,16,19) 11.4312 -DE/DX = 0.0 ! ! D24 D(9,2,16,15) -25.0234 -DE/DX = 0.0 ! ! D25 D(9,2,16,19) 146.2086 -DE/DX = 0.0 ! ! D26 D(7,3,4,1) 179.5845 -DE/DX = 0.0 ! ! D27 D(7,3,4,8) -9.8954 -DE/DX = 0.0 ! ! D28 D(12,3,4,1) -56.142 -DE/DX = 0.0 ! ! D29 D(12,3,4,8) 114.3781 -DE/DX = 0.0 ! ! D30 D(15,3,4,1) 59.1158 -DE/DX = 0.0 ! ! D31 D(15,3,4,8) -130.3641 -DE/DX = 0.0 ! ! D32 D(4,3,12,9) 63.6622 -DE/DX = 0.0 ! ! D33 D(4,3,12,13) -174.9735 -DE/DX = 0.0 ! ! D34 D(4,3,12,14) -57.6508 -DE/DX = 0.0 ! ! D35 D(7,3,12,9) -171.1346 -DE/DX = 0.0 ! ! D36 D(7,3,12,13) -49.7703 -DE/DX = 0.0 ! ! D37 D(7,3,12,14) 67.5524 -DE/DX = 0.0 ! ! D38 D(15,3,12,9) -49.4957 -DE/DX = 0.0 ! ! D39 D(15,3,12,13) 71.8686 -DE/DX = 0.0 ! ! D40 D(15,3,12,14) -170.8087 -DE/DX = 0.0 ! ! D41 D(4,3,15,16) -36.4791 -DE/DX = 0.0 ! ! D42 D(4,3,15,18) -149.4292 -DE/DX = 0.0 ! ! D43 D(4,3,15,22) 92.5161 -DE/DX = 0.0 ! ! D44 D(7,3,15,16) -159.1325 -DE/DX = 0.0 ! ! D45 D(7,3,15,18) 87.9175 -DE/DX = 0.0 ! ! D46 D(7,3,15,22) -30.1373 -DE/DX = 0.0 ! ! D47 D(12,3,15,16) 78.1208 -DE/DX = 0.0 ! ! D48 D(12,3,15,18) -34.8293 -DE/DX = 0.0 ! ! D49 D(12,3,15,22) -152.884 -DE/DX = 0.0 ! ! D50 D(2,9,12,3) -14.0373 -DE/DX = 0.0 ! ! D51 D(2,9,12,13) -134.8872 -DE/DX = 0.0 ! ! D52 D(2,9,12,14) 106.58 -DE/DX = 0.0 ! ! D53 D(10,9,12,3) 107.1907 -DE/DX = 0.0 ! ! D54 D(10,9,12,13) -13.6592 -DE/DX = 0.0 ! ! D55 D(10,9,12,14) -132.192 -DE/DX = 0.0 ! ! D56 D(11,9,12,3) -134.0308 -DE/DX = 0.0 ! ! D57 D(11,9,12,13) 105.1193 -DE/DX = 0.0 ! ! D58 D(11,9,12,14) -13.4135 -DE/DX = 0.0 ! ! D59 D(3,15,16,2) -37.6195 -DE/DX = 0.0 ! ! D60 D(3,15,16,19) 151.1246 -DE/DX = 0.0 ! ! D61 D(18,15,16,2) 77.2287 -DE/DX = 0.0 ! ! D62 D(18,15,16,19) -94.0271 -DE/DX = 0.0 ! ! D63 D(22,15,16,2) -166.0801 -DE/DX = 0.0 ! ! D64 D(22,15,16,19) 22.6641 -DE/DX = 0.0 ! ! D65 D(3,15,22,17) -67.2957 -DE/DX = 0.0 ! ! D66 D(16,15,22,17) 53.8081 -DE/DX = 0.0 ! ! D67 D(18,15,22,17) 171.8863 -DE/DX = 0.0 ! ! D68 D(20,17,22,15) -133.183 -DE/DX = 0.0 ! ! D69 D(21,17,22,15) 113.9695 -DE/DX = 0.0 ! ! 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THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 9 minutes 49.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 14:32:27 2017.