Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12584. 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 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_B3LYP1stproduct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 -3.73041 0.67392 -0.00882 C -3.85336 1.30682 -1.37912 C -3.85422 -1.29796 -1.38138 C -3.73093 -0.66743 -0.00994 H -3.65215 1.31205 0.85669 H -3.83588 2.41285 -1.33255 H -3.83754 -2.40407 -1.33657 H -3.65366 -1.30713 0.85453 C -5.16977 0.77873 -2.01514 H -5.2852 1.17169 -3.03901 H -6.03114 1.16117 -1.43935 C -5.17035 -0.76782 -2.01634 H -5.28677 -1.15903 -3.04077 H -6.03189 -1.1506 -1.44098 C -2.70201 -0.77453 -2.28209 C -2.70197 0.78416 -2.28128 C -0.80401 0.00439 -1.14387 H -2.7243 -1.22852 -3.29041 H -2.72507 1.23915 -3.28916 H 0.25885 0.00415 -1.42019 H -1.02214 0.00438 -0.06673 O -1.40732 -1.14755 -1.76238 O -1.40682 1.15658 -1.76232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,6) 1.1071 estimate D2E/DX2 ! ! R5 R(2,9) 1.5545 estimate D2E/DX2 ! ! R6 R(2,16) 1.5533 estimate D2E/DX2 ! ! R7 R(3,4) 1.5145 estimate D2E/DX2 ! ! R8 R(3,7) 1.1071 estimate D2E/DX2 ! ! R9 R(3,12) 1.5545 estimate D2E/DX2 ! ! R10 R(3,15) 1.5533 estimate D2E/DX2 ! ! R11 R(4,8) 1.0782 estimate D2E/DX2 ! ! R12 R(9,10) 1.1028 estimate D2E/DX2 ! ! R13 R(9,11) 1.1044 estimate D2E/DX2 ! ! R14 R(9,12) 1.5466 estimate D2E/DX2 ! ! R15 R(12,13) 1.1028 estimate D2E/DX2 ! ! R16 R(12,14) 1.1045 estimate D2E/DX2 ! ! R17 R(15,16) 1.5587 estimate D2E/DX2 ! ! R18 R(15,18) 1.106 estimate D2E/DX2 ! ! R19 R(15,22) 1.4441 estimate D2E/DX2 ! ! R20 R(16,19) 1.1061 estimate D2E/DX2 ! ! R21 R(16,23) 1.4441 estimate D2E/DX2 ! ! R22 R(17,20) 1.0982 estimate D2E/DX2 ! ! R23 R(17,21) 1.099 estimate D2E/DX2 ! ! R24 R(17,22) 1.44 estimate D2E/DX2 ! ! R25 R(17,23) 1.4399 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6542 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0073 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3386 estimate D2E/DX2 ! ! A4 A(1,2,6) 112.2199 estimate D2E/DX2 ! ! A5 A(1,2,9) 107.2775 estimate D2E/DX2 ! ! A6 A(1,2,16) 108.9492 estimate D2E/DX2 ! ! A7 A(6,2,9) 111.7133 estimate D2E/DX2 ! ! A8 A(6,2,16) 110.4182 estimate D2E/DX2 ! ! A9 A(9,2,16) 106.0087 estimate D2E/DX2 ! ! A10 A(4,3,7) 112.2144 estimate D2E/DX2 ! ! A11 A(4,3,12) 107.2675 estimate D2E/DX2 ! ! A12 A(4,3,15) 108.9299 estimate D2E/DX2 ! ! A13 A(7,3,12) 111.7162 estimate D2E/DX2 ! ! A14 A(7,3,15) 110.4232 estimate D2E/DX2 ! ! A15 A(12,3,15) 106.0366 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.653 estimate D2E/DX2 ! ! A17 A(1,4,8) 126.343 estimate D2E/DX2 ! ! A18 A(3,4,8) 119.004 estimate D2E/DX2 ! ! A19 A(2,9,10) 110.333 estimate D2E/DX2 ! ! A20 A(2,9,11) 109.2405 estimate D2E/DX2 ! ! A21 A(2,9,12) 109.899 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.2016 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8296 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2669 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9017 estimate D2E/DX2 ! ! A26 A(3,12,13) 110.3567 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.2364 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.825 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.2713 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1789 estimate D2E/DX2 ! ! A31 A(3,15,16) 109.6756 estimate D2E/DX2 ! ! A32 A(3,15,18) 112.0469 estimate D2E/DX2 ! ! A33 A(3,15,22) 111.6721 estimate D2E/DX2 ! ! A34 A(16,15,18) 114.2639 estimate D2E/DX2 ! ! A35 A(16,15,22) 104.9567 estimate D2E/DX2 ! ! A36 A(18,15,22) 103.8939 estimate D2E/DX2 ! ! A37 A(2,16,15) 109.6797 estimate D2E/DX2 ! ! A38 A(2,16,19) 112.0458 estimate D2E/DX2 ! ! A39 A(2,16,23) 111.6724 estimate D2E/DX2 ! ! A40 A(15,16,19) 114.2607 estimate D2E/DX2 ! ! A41 A(15,16,23) 104.9573 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.8932 estimate D2E/DX2 ! ! A43 A(20,17,21) 116.0206 estimate D2E/DX2 ! ! A44 A(20,17,22) 107.2928 estimate D2E/DX2 ! ! A45 A(20,17,23) 107.294 estimate D2E/DX2 ! ! A46 A(21,17,22) 109.7445 estimate D2E/DX2 ! ! A47 A(21,17,23) 109.7466 estimate D2E/DX2 ! ! A48 A(22,17,23) 106.2745 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8791 estimate D2E/DX2 ! ! A50 A(16,23,17) 108.8716 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.2793 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 57.6562 estimate D2E/DX2 ! ! D3 D(4,1,2,16) -56.684 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.7044 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -122.3601 estimate D2E/DX2 ! ! D6 D(5,1,2,16) 123.2997 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0065 estimate D2E/DX2 ! ! D8 D(2,1,4,8) -179.9852 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9758 estimate D2E/DX2 ! ! D10 D(5,1,4,8) 0.0325 estimate D2E/DX2 ! ! D11 D(1,2,9,10) -177.2529 estimate D2E/DX2 ! ! D12 D(1,2,9,11) 66.3556 estimate D2E/DX2 ! ! D13 D(1,2,9,12) -54.7437 estimate D2E/DX2 ! ! D14 D(6,2,9,10) 59.3706 estimate D2E/DX2 ! ! D15 D(6,2,9,11) -57.0209 estimate D2E/DX2 ! ! D16 D(6,2,9,12) -178.1202 estimate D2E/DX2 ! ! D17 D(16,2,9,10) -60.9553 estimate D2E/DX2 ! ! D18 D(16,2,9,11) -177.3468 estimate D2E/DX2 ! ! D19 D(16,2,9,12) 61.5539 estimate D2E/DX2 ! ! D20 D(1,2,16,15) 53.7332 estimate D2E/DX2 ! ! D21 D(1,2,16,19) -178.2688 estimate D2E/DX2 ! ! D22 D(1,2,16,23) -62.1851 estimate D2E/DX2 ! ! D23 D(6,2,16,15) 177.4058 estimate D2E/DX2 ! ! D24 D(6,2,16,19) -54.5962 estimate D2E/DX2 ! ! D25 D(6,2,16,23) 61.4875 estimate D2E/DX2 ! ! D26 D(9,2,16,15) -61.4297 estimate D2E/DX2 ! ! D27 D(9,2,16,19) 66.5683 estimate D2E/DX2 ! ! D28 D(9,2,16,23) -177.3479 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 179.2759 estimate D2E/DX2 ! ! D30 D(7,3,4,8) -0.7318 estimate D2E/DX2 ! ! D31 D(12,3,4,1) -57.6664 estimate D2E/DX2 ! ! D32 D(12,3,4,8) 122.3259 estimate D2E/DX2 ! ! D33 D(15,3,4,1) 56.6916 estimate D2E/DX2 ! ! D34 D(15,3,4,8) -123.3161 estimate D2E/DX2 ! ! D35 D(4,3,12,9) 54.7581 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 177.2791 estimate D2E/DX2 ! ! D37 D(4,3,12,14) -66.3457 estimate D2E/DX2 ! ! D38 D(7,3,12,9) 178.1227 estimate D2E/DX2 ! ! D39 D(7,3,12,13) -59.3563 estimate D2E/DX2 ! ! D40 D(7,3,12,14) 57.0188 estimate D2E/DX2 ! ! D41 D(15,3,12,9) -61.5262 estimate D2E/DX2 ! ! D42 D(15,3,12,13) 60.9948 estimate D2E/DX2 ! ! D43 D(15,3,12,14) 177.37 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -53.8007 estimate D2E/DX2 ! ! D45 D(4,3,15,18) 178.1993 estimate D2E/DX2 ! ! D46 D(4,3,15,22) 62.1141 estimate D2E/DX2 ! ! D47 D(7,3,15,16) -177.4565 estimate D2E/DX2 ! ! D48 D(7,3,15,18) 54.5435 estimate D2E/DX2 ! ! D49 D(7,3,15,22) -61.5417 estimate D2E/DX2 ! ! D50 D(12,3,15,16) 61.3557 estimate D2E/DX2 ! ! D51 D(12,3,15,18) -66.6443 estimate D2E/DX2 ! ! D52 D(12,3,15,22) 177.2705 estimate D2E/DX2 ! ! D53 D(2,9,12,3) -0.0103 estimate D2E/DX2 ! ! D54 D(2,9,12,13) -122.2539 estimate D2E/DX2 ! ! D55 D(2,9,12,14) 120.4699 estimate D2E/DX2 ! ! D56 D(10,9,12,3) 122.2046 estimate D2E/DX2 ! ! D57 D(10,9,12,13) -0.0389 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -117.3151 estimate D2E/DX2 ! ! D59 D(11,9,12,3) -120.491 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 117.2654 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -0.0108 estimate D2E/DX2 ! ! D62 D(3,15,16,2) 0.0471 estimate D2E/DX2 ! ! D63 D(3,15,16,19) -126.711 estimate D2E/DX2 ! ! D64 D(3,15,16,23) 120.147 estimate D2E/DX2 ! ! D65 D(18,15,16,2) 126.8058 estimate D2E/DX2 ! ! D66 D(18,15,16,19) 0.0478 estimate D2E/DX2 ! ! D67 D(18,15,16,23) -113.0942 estimate D2E/DX2 ! ! D68 D(22,15,16,2) -120.0501 estimate D2E/DX2 ! ! D69 D(22,15,16,19) 113.1919 estimate D2E/DX2 ! ! D70 D(22,15,16,23) 0.0498 estimate D2E/DX2 ! ! D71 D(3,15,22,17) -103.9375 estimate D2E/DX2 ! ! D72 D(16,15,22,17) 14.8241 estimate D2E/DX2 ! ! D73 D(18,15,22,17) 135.1058 estimate D2E/DX2 ! ! D74 D(2,16,23,17) 103.8606 estimate D2E/DX2 ! ! D75 D(15,16,23,17) -14.9064 estimate D2E/DX2 ! ! D76 D(19,16,23,17) -135.1844 estimate D2E/DX2 ! ! D77 D(20,17,22,15) -138.9209 estimate D2E/DX2 ! ! D78 D(21,17,22,15) 94.2159 estimate D2E/DX2 ! ! D79 D(23,17,22,15) -24.3868 estimate D2E/DX2 ! ! D80 D(20,17,23,16) 138.9534 estimate D2E/DX2 ! ! D81 D(21,17,23,16) -94.1811 estimate D2E/DX2 ! ! D82 D(22,17,23,16) 24.4203 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730407 0.673923 -0.008822 2 6 0 -3.853359 1.306823 -1.379118 3 6 0 -3.854221 -1.297965 -1.381376 4 6 0 -3.730927 -0.667433 -0.009935 5 1 0 -3.652153 1.312050 0.856695 6 1 0 -3.835884 2.412852 -1.332553 7 1 0 -3.837540 -2.404072 -1.336567 8 1 0 -3.653662 -1.307134 0.854531 9 6 0 -5.169770 0.778725 -2.015137 10 1 0 -5.285204 1.171689 -3.039009 11 1 0 -6.031144 1.161167 -1.439345 12 6 0 -5.170347 -0.767825 -2.016336 13 1 0 -5.286773 -1.159032 -3.040768 14 1 0 -6.031891 -1.150604 -1.440979 15 6 0 -2.702013 -0.774532 -2.282086 16 6 0 -2.701969 0.784162 -2.281279 17 6 0 -0.804012 0.004385 -1.143874 18 1 0 -2.724297 -1.228525 -3.290407 19 1 0 -2.725069 1.239152 -3.289158 20 1 0 0.258849 0.004149 -1.420189 21 1 0 -1.022140 0.004384 -0.066726 22 8 0 -1.407324 -1.147547 -1.762378 23 8 0 -1.406819 1.156578 -1.762316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514395 0.000000 3 C 2.405738 2.604789 0.000000 4 C 1.341357 2.405689 1.514471 0.000000 5 H 1.078169 2.244854 3.444121 2.162315 0.000000 6 H 2.187982 1.107147 3.711183 3.353877 2.457301 7 H 3.353869 3.711173 1.107140 2.187975 4.319066 8 H 2.162373 3.444102 2.244903 1.078188 2.619185 9 C 2.471447 1.554460 2.538693 2.860503 3.291659 10 H 3.441976 2.196288 3.300705 3.869552 4.226472 11 H 2.752670 2.183481 3.284765 3.267719 3.309707 12 C 2.860450 2.538635 1.554481 2.471367 3.858121 13 H 3.869715 3.300939 2.196609 3.442132 4.895758 14 H 3.267537 3.284627 2.183464 2.752413 4.123969 15 C 2.885021 2.544207 1.553333 2.496559 3.886970 16 C 2.496778 1.553309 2.544163 2.885288 3.320903 17 C 3.209425 3.324184 3.325101 3.209983 3.718087 18 H 3.924330 3.369836 2.219448 3.477014 4.951151 19 H 3.477182 2.219430 3.369210 3.924299 4.248870 20 H 4.284241 4.313804 4.314435 4.284641 4.710705 21 H 2.790402 3.381497 3.383061 2.791432 3.078906 22 O 3.433573 3.486245 2.480946 2.949694 4.236557 23 O 2.950722 2.480922 3.487072 3.435016 3.453247 6 7 8 9 10 6 H 0.000000 7 H 4.816926 0.000000 8 H 4.319125 2.457233 0.000000 9 C 2.217103 3.516460 3.858029 0.000000 10 H 2.559884 4.216646 4.895523 1.102751 0.000000 11 H 2.529286 4.187289 4.123930 1.104429 1.765067 12 C 3.516398 2.217152 3.291362 1.546551 2.195624 13 H 4.216804 2.560215 4.226386 2.195566 2.330722 14 H 4.187173 2.529281 3.309054 2.189799 2.916211 15 C 3.513786 2.199734 3.320793 2.928087 3.321684 16 C 2.199653 3.513807 3.887485 2.482117 2.719823 17 C 3.876669 3.878155 3.719437 4.518688 5.003520 18 H 4.281173 2.537462 4.248577 3.411115 3.518874 19 H 2.537673 4.280571 4.951365 2.794939 2.573211 20 H 4.751460 4.752570 4.711853 5.515781 5.892389 21 H 3.914102 3.916584 3.081185 4.647445 5.326423 22 O 4.331177 2.768776 3.452494 4.234432 4.695380 23 O 2.768263 4.332193 4.238640 3.790315 4.083141 11 12 13 14 15 11 H 0.000000 12 C 2.189726 0.000000 13 H 2.915813 1.102751 0.000000 14 H 2.311772 1.104452 1.764822 0.000000 15 C 3.942113 2.482608 2.721107 3.454993 0.000000 16 C 3.454619 2.927755 3.321752 3.941802 1.558694 17 C 5.361749 4.519113 5.004687 5.362181 2.346198 18 H 4.480212 2.796187 2.575545 3.790334 1.106037 19 H 3.789198 3.409900 3.517856 4.479037 2.251588 20 H 6.395551 5.516113 5.893487 6.395881 3.180553 21 H 5.320935 4.648108 5.327810 5.321670 2.887300 22 O 5.178245 3.790650 4.084671 4.635723 1.444111 23 O 4.635592 4.234619 4.695799 5.178575 2.382619 16 17 18 19 20 16 C 0.000000 17 C 2.346057 0.000000 18 H 2.251610 3.132916 0.000000 19 H 1.106060 3.133266 2.467677 0.000000 20 H 3.180619 1.098191 3.730464 3.731226 0.000000 21 H 2.886888 1.099012 3.848314 3.848206 1.863544 22 O 2.382617 1.439958 2.018873 3.124715 2.054174 23 O 1.444102 1.439929 3.124024 2.018873 2.054165 21 22 23 21 H 0.000000 22 O 2.085797 0.000000 23 O 2.085798 2.304125 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 -0.600624 0.669412 1.470322 2 6 0 -0.723576 1.302312 0.100026 3 6 0 -0.724438 -1.302476 0.097768 4 6 0 -0.601144 -0.671944 1.469209 5 1 0 -0.522370 1.307539 2.335839 6 1 0 -0.706101 2.408341 0.146591 7 1 0 -0.707757 -2.408583 0.142577 8 1 0 -0.523879 -1.311645 2.333675 9 6 0 -2.039987 0.774214 -0.535993 10 1 0 -2.155421 1.167178 -1.559865 11 1 0 -2.901361 1.156656 0.039799 12 6 0 -2.040564 -0.772336 -0.537192 13 1 0 -2.156990 -1.163543 -1.561624 14 1 0 -2.902108 -1.155115 0.038165 15 6 0 0.427770 -0.779043 -0.802942 16 6 0 0.427814 0.779651 -0.802135 17 6 0 2.325771 -0.000126 0.335270 18 1 0 0.405486 -1.233036 -1.811263 19 1 0 0.404714 1.234641 -1.810014 20 1 0 3.388632 -0.000362 0.058955 21 1 0 2.107643 -0.000127 1.412418 22 8 0 1.722459 -1.152058 -0.283234 23 8 0 1.722964 1.152067 -0.283172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269352 1.1689181 1.0615084 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 673.3876466442 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= 8.89D-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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580886719 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14338 -19.14337 -10.27060 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06222 -0.97497 -0.86204 -0.74931 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63566 -0.60870 -0.59303 Alpha occ. eigenvalues -- -0.59198 -0.52570 -0.49652 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46111 -0.43033 -0.42451 -0.41246 -0.39979 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37523 -0.34914 -0.34171 Alpha occ. eigenvalues -- -0.31700 -0.30648 -0.30443 -0.26331 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01466 0.07641 0.09035 0.11845 0.12089 Alpha virt. eigenvalues -- 0.13804 0.13863 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18347 0.19329 0.20299 Alpha virt. eigenvalues -- 0.20975 0.22028 0.22513 0.23266 0.23914 Alpha virt. eigenvalues -- 0.25364 0.28706 0.30579 0.34318 0.40798 Alpha virt. eigenvalues -- 0.41238 0.48274 0.50691 0.52661 0.53342 Alpha virt. eigenvalues -- 0.53517 0.56050 0.56512 0.58065 0.59861 Alpha virt. eigenvalues -- 0.60461 0.61547 0.63634 0.64228 0.65560 Alpha virt. eigenvalues -- 0.68559 0.68663 0.70672 0.73101 0.74873 Alpha virt. eigenvalues -- 0.79249 0.80420 0.81912 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85276 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88538 0.89105 0.90076 0.91518 0.93341 Alpha virt. eigenvalues -- 0.94733 0.95283 0.97223 0.98328 1.01667 Alpha virt. eigenvalues -- 1.06265 1.10887 1.11571 1.14435 1.17299 Alpha virt. eigenvalues -- 1.19060 1.21362 1.26270 1.28299 1.30346 Alpha virt. eigenvalues -- 1.39410 1.39427 1.47812 1.48993 1.50921 Alpha virt. eigenvalues -- 1.58530 1.62196 1.64344 1.68474 1.70447 Alpha virt. eigenvalues -- 1.70814 1.71068 1.74894 1.75288 1.76027 Alpha virt. eigenvalues -- 1.80419 1.82712 1.83033 1.86335 1.86746 Alpha virt. eigenvalues -- 1.92175 1.95435 1.96249 1.96577 1.98462 Alpha virt. eigenvalues -- 2.02639 2.03324 2.05955 2.06114 2.10110 Alpha virt. eigenvalues -- 2.10344 2.13524 2.20948 2.21993 2.22751 Alpha virt. eigenvalues -- 2.24039 2.27066 2.29004 2.30058 2.36055 Alpha virt. eigenvalues -- 2.39370 2.40477 2.43589 2.43876 2.46789 Alpha virt. eigenvalues -- 2.47784 2.54221 2.59413 2.61432 2.65740 Alpha virt. eigenvalues -- 2.66299 2.69370 2.69572 2.70084 2.74810 Alpha virt. eigenvalues -- 2.77584 2.84212 2.86882 2.89209 2.92706 Alpha virt. eigenvalues -- 2.97413 3.13478 4.00063 4.17343 4.18043 Alpha virt. eigenvalues -- 4.26862 4.30015 4.42951 4.43189 4.56429 Alpha virt. eigenvalues -- 4.56628 4.71900 4.98231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947537 0.358646 -0.042534 0.660077 0.369108 -0.036209 2 C 0.358646 5.078271 0.006081 -0.042499 -0.044148 0.369026 3 C -0.042534 0.006081 5.078359 0.358534 0.005175 0.000119 4 C 0.660077 -0.042499 0.358534 4.947628 -0.046773 0.005948 5 H 0.369108 -0.044148 0.005175 -0.046773 0.589138 -0.005896 6 H -0.036209 0.369026 0.000119 0.005948 -0.005896 0.604988 7 H 0.005949 0.000119 0.369019 -0.036209 -0.000128 0.000002 8 H -0.046758 0.005172 -0.044141 0.369098 -0.006060 -0.000128 9 C -0.031779 0.324293 -0.043296 -0.031504 0.003129 -0.035473 10 H 0.005333 -0.035491 0.001159 0.000991 -0.000189 -0.001909 11 H -0.004824 -0.025615 0.001586 0.002186 0.000595 -0.002449 12 C -0.031473 -0.043315 0.324325 -0.031779 -0.000074 0.005142 13 H 0.000990 0.001165 -0.035456 0.005334 0.000019 -0.000145 14 H 0.002183 0.001583 -0.025619 -0.004832 -0.000019 -0.000131 15 C -0.027331 -0.047083 0.340590 -0.026559 0.000099 0.005010 16 C -0.026561 0.340619 -0.047065 -0.027345 0.002319 -0.035652 17 C -0.000433 -0.000441 -0.000426 -0.000440 -0.000157 -0.000358 18 H 0.000677 0.002815 -0.057028 0.005472 0.000017 -0.000145 19 H 0.005467 -0.057018 0.002808 0.000678 -0.000168 -0.003869 20 H 0.000434 -0.000392 -0.000393 0.000435 -0.000003 -0.000002 21 H 0.002007 0.002874 0.002875 0.001969 0.000419 0.000106 22 O -0.001088 0.000020 -0.050817 0.005858 -0.000030 -0.000059 23 O 0.005829 -0.050809 0.000034 -0.001077 0.000197 0.000565 7 8 9 10 11 12 1 C 0.005949 -0.046758 -0.031779 0.005333 -0.004824 -0.031473 2 C 0.000119 0.005172 0.324293 -0.035491 -0.025615 -0.043315 3 C 0.369019 -0.044141 -0.043296 0.001159 0.001586 0.324325 4 C -0.036209 0.369098 -0.031504 0.000991 0.002186 -0.031779 5 H -0.000128 -0.006060 0.003129 -0.000189 0.000595 -0.000074 6 H 0.000002 -0.000128 -0.035473 -0.001909 -0.002449 0.005142 7 H 0.605005 -0.005897 0.005142 -0.000145 -0.000131 -0.035475 8 H -0.005897 0.589128 -0.000074 0.000019 -0.000019 0.003127 9 C 0.005142 -0.000074 5.119598 0.360642 0.365770 0.350665 10 H -0.000145 0.000019 0.360642 0.608069 -0.037310 -0.033264 11 H -0.000131 -0.000019 0.365770 -0.037310 0.590299 -0.031505 12 C -0.035475 0.003127 0.350665 -0.033264 -0.031505 5.119530 13 H -0.001911 -0.000189 -0.033268 -0.008949 0.004490 0.360632 14 H -0.002444 0.000597 -0.031499 0.004490 -0.010911 0.365788 15 C -0.035639 0.002318 -0.015255 0.001409 0.000212 -0.036203 16 C 0.005009 0.000099 -0.036241 -0.004656 0.003856 -0.015262 17 C -0.000357 -0.000155 -0.000067 -0.000004 0.000002 -0.000067 18 H -0.003875 -0.000168 0.000280 -0.000350 0.000020 0.000333 19 H -0.000145 0.000017 0.000317 0.005112 -0.000217 0.000281 20 H -0.000002 -0.000003 0.000013 0.000000 0.000000 0.000013 21 H 0.000105 0.000415 -0.000109 -0.000003 0.000002 -0.000109 22 O 0.000562 0.000197 0.000216 0.000001 0.000001 0.002983 23 O -0.000059 -0.000030 0.002985 0.000057 -0.000063 0.000216 13 14 15 16 17 18 1 C 0.000990 0.002183 -0.027331 -0.026561 -0.000433 0.000677 2 C 0.001165 0.001583 -0.047083 0.340619 -0.000441 0.002815 3 C -0.035456 -0.025619 0.340590 -0.047065 -0.000426 -0.057028 4 C 0.005334 -0.004832 -0.026559 -0.027345 -0.000440 0.005472 5 H 0.000019 -0.000019 0.000099 0.002319 -0.000157 0.000017 6 H -0.000145 -0.000131 0.005010 -0.035652 -0.000358 -0.000145 7 H -0.001911 -0.002444 -0.035639 0.005009 -0.000357 -0.003875 8 H -0.000189 0.000597 0.002318 0.000099 -0.000155 -0.000168 9 C -0.033268 -0.031499 -0.015255 -0.036241 -0.000067 0.000280 10 H -0.008949 0.004490 0.001409 -0.004656 -0.000004 -0.000350 11 H 0.004490 -0.010911 0.000212 0.003856 0.000002 0.000020 12 C 0.360632 0.365788 -0.036203 -0.015262 -0.000067 0.000333 13 H 0.608083 -0.037345 -0.004643 0.001406 -0.000004 0.005092 14 H -0.037345 0.590317 0.003854 0.000212 0.000002 -0.000217 15 C -0.004643 0.003854 4.900622 0.324444 -0.054755 0.365954 16 C 0.001406 0.000212 0.324444 4.900726 -0.054728 -0.032261 17 C -0.000004 0.000002 -0.054755 -0.054728 4.664889 0.006332 18 H 0.005092 -0.000217 0.365954 -0.032261 0.006332 0.615782 19 H -0.000351 0.000020 -0.032254 0.365947 0.006337 -0.004908 20 H 0.000000 0.000000 0.003495 0.003503 0.363690 0.000140 21 H -0.000003 0.000002 0.000788 0.000769 0.353327 -0.000474 22 O 0.000057 -0.000063 0.239133 -0.036097 0.254598 -0.042990 23 O 0.000001 0.000001 -0.036118 0.239127 0.254615 0.002220 19 20 21 22 23 1 C 0.005467 0.000434 0.002007 -0.001088 0.005829 2 C -0.057018 -0.000392 0.002874 0.000020 -0.050809 3 C 0.002808 -0.000393 0.002875 -0.050817 0.000034 4 C 0.000678 0.000435 0.001969 0.005858 -0.001077 5 H -0.000168 -0.000003 0.000419 -0.000030 0.000197 6 H -0.003869 -0.000002 0.000106 -0.000059 0.000565 7 H -0.000145 -0.000002 0.000105 0.000562 -0.000059 8 H 0.000017 -0.000003 0.000415 0.000197 -0.000030 9 C 0.000317 0.000013 -0.000109 0.000216 0.002985 10 H 0.005112 0.000000 -0.000003 0.000001 0.000057 11 H -0.000217 0.000000 0.000002 0.000001 -0.000063 12 C 0.000281 0.000013 -0.000109 0.002983 0.000216 13 H -0.000351 0.000000 -0.000003 0.000057 0.000001 14 H 0.000020 0.000000 0.000002 -0.000063 0.000001 15 C -0.032254 0.003495 0.000788 0.239133 -0.036118 16 C 0.365947 0.003503 0.000769 -0.036097 0.239127 17 C 0.006337 0.363690 0.353327 0.254598 0.254615 18 H -0.004908 0.000140 -0.000474 -0.042990 0.002220 19 H 0.615732 0.000139 -0.000474 0.002223 -0.042971 20 H 0.000139 0.608274 -0.058060 -0.033390 -0.033388 21 H -0.000474 -0.058060 0.656799 -0.049098 -0.049084 22 O 0.002223 -0.033390 -0.049098 8.276408 -0.048550 23 O -0.042971 -0.033388 -0.049084 -0.048550 8.276351 Mulliken charges: 1 1 C -0.115248 2 C -0.143872 3 C -0.143890 4 C -0.115191 5 H 0.133431 6 H 0.131520 7 H 0.131508 8 H 0.133433 9 C -0.274485 10 H 0.134992 11 H 0.144025 12 C -0.274509 13 H 0.134997 14 H 0.144031 15 C 0.127915 16 C 0.127832 17 C 0.208600 18 H 0.137284 19 H 0.137296 20 H 0.145498 21 H 0.134957 22 O -0.520074 23 O -0.520048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018182 2 C -0.012353 3 C -0.012381 4 C 0.018242 9 C 0.004532 12 C 0.004518 15 C 0.265199 16 C 0.265128 17 C 0.489055 22 O -0.520074 23 O -0.520048 Electronic spatial extent (au): = 1341.6172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7069 Y= 0.0003 Z= 0.1969 Tot= 1.7182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1520 YY= -66.7135 ZZ= -61.9960 XY= 0.0004 XZ= 2.0702 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1982 YY= -1.7596 ZZ= 2.9579 XY= 0.0004 XZ= 2.0702 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7920 YYY= -0.0056 ZZZ= -1.9836 XYY= -6.9858 XXY= -0.0093 XXZ= 3.6047 XZZ= 5.4088 YZZ= 0.0028 YYZ= 1.8670 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8759 YYYY= -449.8736 ZZZZ= -349.8786 XXXY= -0.0095 XXXZ= 5.3440 YYYX= 0.0156 YYYZ= -0.0110 ZZZX= -2.1495 ZZZY= 0.0041 XXYY= -251.4345 XXZZ= -221.3396 YYZZ= -127.8365 XXYZ= 0.0053 YYXZ= -1.2602 ZZXY= 0.0027 N-N= 6.733876466442D+02 E-N=-2.511993794185D+03 KE= 4.958016594127D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486291 -0.003002025 -0.006812918 2 6 -0.001108069 0.001536328 -0.004350160 3 6 -0.001093082 -0.001511190 -0.004283135 4 6 0.000453794 0.002983357 -0.006823278 5 1 0.000509904 -0.000146463 0.007345411 6 1 0.000200231 -0.008759171 -0.001319285 7 1 0.000204231 0.008757297 -0.001309940 8 1 0.000536328 0.000147692 0.007335661 9 6 -0.008683790 0.008356379 -0.000691580 10 1 0.001617745 -0.000842257 0.002916718 11 1 0.005066496 -0.001260783 -0.003102741 12 6 -0.008705653 -0.008364836 -0.000739339 13 1 0.001664176 0.000829134 0.002907974 14 1 0.005083815 0.001279923 -0.003083521 15 6 0.013430891 -0.006321146 0.003747315 16 6 0.013490842 0.006329594 0.003759356 17 6 -0.020145876 0.000000660 -0.023222448 18 1 -0.006664171 0.005523413 0.005073677 19 1 -0.006655334 -0.005521666 0.005096856 20 1 -0.001506194 0.000004169 0.008223189 21 1 0.007694084 -0.000003796 -0.001487213 22 8 0.002059992 0.012027831 0.005416504 23 8 0.002063347 -0.012042446 0.005402897 ------------------------------------------------------------------- Cartesian Forces: Max 0.023222448 RMS 0.006500598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014013724 RMS 0.002962668 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01206 0.01318 0.01622 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04479 0.04520 0.04908 0.04913 Eigenvalues --- 0.04917 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10153 0.10227 Eigenvalues --- 0.11380 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20528 0.23537 0.24173 Eigenvalues --- 0.25531 0.25752 0.27094 0.27427 0.28069 Eigenvalues --- 0.30081 0.32904 0.32905 0.33021 0.33023 Eigenvalues --- 0.33195 0.33197 0.33380 0.33380 0.33792 Eigenvalues --- 0.33883 0.35834 0.36040 0.36214 0.36216 Eigenvalues --- 0.39003 0.39088 0.50959 RFO step: Lambda=-7.60769968D-03 EMin= 3.63883020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03179393 RMS(Int)= 0.00079360 Iteration 2 RMS(Cart)= 0.00076306 RMS(Int)= 0.00031515 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.00010 0.00000 -0.00169 -0.00183 2.85997 R2 2.53480 -0.00473 0.00000 -0.01003 -0.01036 2.52444 R3 2.03745 0.00585 0.00000 0.01581 0.01581 2.05326 R4 2.09220 -0.00880 0.00000 -0.02615 -0.02615 2.06606 R5 2.93750 0.00092 0.00000 0.00470 0.00470 2.94220 R6 2.93533 -0.00286 0.00000 -0.01029 -0.01018 2.92515 R7 2.86194 -0.00013 0.00000 -0.00177 -0.00191 2.86003 R8 2.09219 -0.00880 0.00000 -0.02614 -0.02614 2.06605 R9 2.93754 0.00089 0.00000 0.00459 0.00458 2.94213 R10 2.93537 -0.00287 0.00000 -0.01035 -0.01024 2.92514 R11 2.03748 0.00583 0.00000 0.01577 0.01577 2.05325 R12 2.08390 -0.00318 0.00000 -0.00931 -0.00931 2.07459 R13 2.08707 -0.00601 0.00000 -0.01769 -0.01769 2.06938 R14 2.92256 0.00291 0.00000 0.01422 0.01421 2.93676 R15 2.08390 -0.00317 0.00000 -0.00929 -0.00929 2.07461 R16 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06939 R17 2.94551 -0.00410 0.00000 -0.01635 -0.01617 2.92933 R18 2.09011 -0.00676 0.00000 -0.02000 -0.02000 2.07010 R19 2.72897 -0.00610 0.00000 -0.01553 -0.01557 2.71340 R20 2.09015 -0.00678 0.00000 -0.02006 -0.02006 2.07009 R21 2.72896 -0.00610 0.00000 -0.01553 -0.01557 2.71338 R22 2.07528 -0.00353 0.00000 -0.01018 -0.01018 2.06510 R23 2.07683 -0.00298 0.00000 -0.00864 -0.00864 2.06819 R24 2.72113 -0.01401 0.00000 -0.03412 -0.03398 2.68715 R25 2.72107 -0.01401 0.00000 -0.03411 -0.03397 2.68710 A1 2.00109 -0.00009 0.00000 -0.00593 -0.00590 1.99519 A2 2.07707 0.00461 0.00000 0.03017 0.03015 2.10722 A3 2.20502 -0.00451 0.00000 -0.02423 -0.02425 2.18077 A4 1.95861 0.00058 0.00000 0.00289 0.00279 1.96140 A5 1.87235 0.00145 0.00000 0.01381 0.01382 1.88616 A6 1.90152 -0.00121 0.00000 0.00079 0.00085 1.90238 A7 1.94977 -0.00170 0.00000 -0.01090 -0.01087 1.93889 A8 1.92716 -0.00051 0.00000 -0.01248 -0.01255 1.91461 A9 1.85020 0.00147 0.00000 0.00695 0.00684 1.85705 A10 1.95851 0.00058 0.00000 0.00295 0.00286 1.96137 A11 1.87217 0.00146 0.00000 0.01394 0.01394 1.88611 A12 1.90118 -0.00120 0.00000 0.00091 0.00098 1.90216 A13 1.94982 -0.00170 0.00000 -0.01096 -0.01093 1.93888 A14 1.92725 -0.00051 0.00000 -0.01251 -0.01258 1.91467 A15 1.85069 0.00146 0.00000 0.00673 0.00662 1.85731 A16 2.00107 -0.00010 0.00000 -0.00594 -0.00590 1.99517 A17 2.20510 -0.00452 0.00000 -0.02427 -0.02429 2.18081 A18 2.07701 0.00461 0.00000 0.03021 0.03019 2.10721 A19 1.92567 -0.00035 0.00000 -0.01029 -0.01033 1.91534 A20 1.90661 0.00022 0.00000 0.00166 0.00172 1.90832 A21 1.91810 -0.00161 0.00000 -0.01082 -0.01083 1.90727 A22 1.85357 -0.00007 0.00000 0.00490 0.00486 1.85843 A23 1.93434 0.00067 0.00000 0.00212 0.00201 1.93635 A24 1.92452 0.00121 0.00000 0.01308 0.01302 1.93754 A25 1.91815 -0.00159 0.00000 -0.01081 -0.01082 1.90733 A26 1.92609 -0.00037 0.00000 -0.01053 -0.01057 1.91552 A27 1.90654 0.00020 0.00000 0.00159 0.00164 1.90818 A28 1.93426 0.00067 0.00000 0.00222 0.00211 1.93637 A29 1.92460 0.00120 0.00000 0.01300 0.01294 1.93754 A30 1.85317 -0.00005 0.00000 0.00520 0.00515 1.85832 A31 1.91420 0.00014 0.00000 -0.00340 -0.00351 1.91069 A32 1.95559 -0.00291 0.00000 -0.03960 -0.04105 1.91454 A33 1.94905 0.00289 0.00000 0.03642 0.03632 1.98537 A34 1.99428 -0.00025 0.00000 -0.02977 -0.03108 1.96320 A35 1.83184 -0.00145 0.00000 0.00246 0.00222 1.83406 A36 1.81329 0.00195 0.00000 0.04151 0.04230 1.85559 A37 1.91427 0.00012 0.00000 -0.00349 -0.00360 1.91067 A38 1.95557 -0.00292 0.00000 -0.03974 -0.04119 1.91438 A39 1.94905 0.00291 0.00000 0.03668 0.03658 1.98563 A40 1.99422 -0.00024 0.00000 -0.02972 -0.03104 1.96318 A41 1.83185 -0.00145 0.00000 0.00245 0.00221 1.83406 A42 1.81328 0.00195 0.00000 0.04147 0.04226 1.85554 A43 2.02494 -0.00734 0.00000 -0.07050 -0.07048 1.95446 A44 1.87261 0.00103 0.00000 0.01717 0.01650 1.88911 A45 1.87263 0.00102 0.00000 0.01711 0.01644 1.88907 A46 1.91540 0.00085 0.00000 0.00894 0.00866 1.92406 A47 1.91544 0.00085 0.00000 0.00898 0.00870 1.92414 A48 1.85484 0.00461 0.00000 0.02645 0.02613 1.88097 A49 1.90030 -0.00076 0.00000 -0.01078 -0.01054 1.88976 A50 1.90017 -0.00076 0.00000 -0.01074 -0.01051 1.88966 D1 -3.12901 0.00028 0.00000 0.00528 0.00536 -3.12366 D2 1.00629 0.00104 0.00000 0.00758 0.00762 1.01391 D3 -0.98932 -0.00083 0.00000 -0.00809 -0.00811 -0.99744 D4 0.01229 0.00023 0.00000 0.00756 0.00763 0.01993 D5 -2.13559 0.00098 0.00000 0.00985 0.00990 -2.12569 D6 2.15199 -0.00089 0.00000 -0.00581 -0.00584 2.14615 D7 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 D8 -3.14133 -0.00007 0.00000 0.00216 0.00207 -3.13926 D9 -3.14117 0.00006 0.00000 -0.00259 -0.00250 3.13951 D10 0.00057 -0.00001 0.00000 -0.00033 -0.00032 0.00024 D11 -3.09365 0.00030 0.00000 0.00633 0.00615 -3.08750 D12 1.15812 0.00046 0.00000 0.00531 0.00519 1.16331 D13 -0.95546 -0.00017 0.00000 -0.00511 -0.00516 -0.96062 D14 1.03621 -0.00034 0.00000 0.00022 0.00022 1.03643 D15 -0.99520 -0.00018 0.00000 -0.00080 -0.00075 -0.99595 D16 -3.10878 -0.00081 0.00000 -0.01122 -0.01109 -3.11987 D17 -1.06387 0.00032 0.00000 0.01717 0.01727 -1.04660 D18 -3.09529 0.00048 0.00000 0.01616 0.01631 -3.07898 D19 1.07432 -0.00015 0.00000 0.00574 0.00596 1.08028 D20 0.93782 0.00087 0.00000 0.00954 0.00950 0.94732 D21 -3.11138 -0.00160 0.00000 -0.06323 -0.06258 3.10923 D22 -1.08533 0.00086 0.00000 -0.01299 -0.01312 -1.09845 D23 3.09631 0.00045 0.00000 0.00546 0.00534 3.10166 D24 -0.95288 -0.00202 0.00000 -0.06732 -0.06674 -1.01962 D25 1.07316 0.00043 0.00000 -0.01707 -0.01728 1.05588 D26 -1.07215 -0.00099 0.00000 -0.01044 -0.01058 -1.08274 D27 1.16184 -0.00346 0.00000 -0.08321 -0.08267 1.07917 D28 -3.09531 -0.00101 0.00000 -0.03297 -0.03320 -3.12851 D29 3.12895 -0.00028 0.00000 -0.00519 -0.00526 3.12369 D30 -0.01277 -0.00022 0.00000 -0.00727 -0.00734 -0.02012 D31 -1.00647 -0.00103 0.00000 -0.00744 -0.00748 -1.01395 D32 2.13499 -0.00097 0.00000 -0.00952 -0.00956 2.12543 D33 0.98945 0.00083 0.00000 0.00809 0.00811 0.99757 D34 -2.15227 0.00089 0.00000 0.00600 0.00603 -2.14624 D35 0.95571 0.00017 0.00000 0.00497 0.00502 0.96073 D36 3.09410 -0.00029 0.00000 -0.00649 -0.00631 3.08779 D37 -1.15795 -0.00045 0.00000 -0.00530 -0.00518 -1.16313 D38 3.10883 0.00081 0.00000 0.01121 0.01108 3.11991 D39 -1.03596 0.00035 0.00000 -0.00025 -0.00025 -1.03622 D40 0.99517 0.00019 0.00000 0.00093 0.00088 0.99605 D41 -1.07384 0.00014 0.00000 -0.00597 -0.00619 -1.08003 D42 1.06456 -0.00032 0.00000 -0.01743 -0.01753 1.04703 D43 3.09569 -0.00048 0.00000 -0.01625 -0.01639 3.07929 D44 -0.93900 -0.00086 0.00000 -0.00903 -0.00899 -0.94799 D45 3.11017 0.00160 0.00000 0.06363 0.06299 -3.11003 D46 1.08410 -0.00085 0.00000 0.01341 0.01354 1.09764 D47 -3.09720 -0.00044 0.00000 -0.00510 -0.00498 -3.10218 D48 0.95196 0.00202 0.00000 0.06757 0.06700 1.01896 D49 -1.07410 -0.00043 0.00000 0.01734 0.01755 -1.05656 D50 1.07086 0.00101 0.00000 0.01104 0.01118 1.08204 D51 -1.16316 0.00347 0.00000 0.08370 0.08316 -1.08000 D52 3.09395 0.00102 0.00000 0.03347 0.03371 3.12767 D53 -0.00018 0.00001 0.00000 0.00010 0.00010 -0.00008 D54 -2.13373 0.00110 0.00000 0.01922 0.01921 -2.11452 D55 2.10260 0.00000 0.00000 0.00342 0.00336 2.10595 D56 2.13287 -0.00107 0.00000 -0.01880 -0.01879 2.11409 D57 -0.00068 0.00001 0.00000 0.00032 0.00032 -0.00035 D58 -2.04754 -0.00108 0.00000 -0.01548 -0.01553 -2.06306 D59 -2.10297 0.00000 0.00000 -0.00336 -0.00330 -2.10627 D60 2.04667 0.00109 0.00000 0.01576 0.01581 2.06247 D61 -0.00019 -0.00001 0.00000 -0.00004 -0.00004 -0.00023 D62 0.00082 -0.00001 0.00000 -0.00037 -0.00037 0.00045 D63 -2.21152 0.00401 0.00000 0.07935 0.07901 -2.13252 D64 2.09696 0.00266 0.00000 0.04253 0.04240 2.13936 D65 2.21318 -0.00402 0.00000 -0.07988 -0.07953 2.13365 D66 0.00083 0.00000 0.00000 -0.00016 -0.00016 0.00068 D67 -1.97387 -0.00134 0.00000 -0.03698 -0.03676 -2.01063 D68 -2.09527 -0.00268 0.00000 -0.04302 -0.04289 -2.13816 D69 1.97557 0.00134 0.00000 0.03670 0.03649 2.01206 D70 0.00087 0.00000 0.00000 -0.00012 -0.00012 0.00075 D71 -1.81405 -0.00154 0.00000 -0.03086 -0.03096 -1.84502 D72 0.25873 -0.00074 0.00000 -0.01441 -0.01414 0.24459 D73 2.35804 -0.00077 0.00000 -0.02799 -0.02875 2.32929 D74 1.81271 0.00153 0.00000 0.03109 0.03120 1.84391 D75 -0.26017 0.00074 0.00000 0.01461 0.01434 -0.24582 D76 -2.35941 0.00076 0.00000 0.02817 0.02893 -2.33048 D77 -2.42463 -0.00414 0.00000 -0.02307 -0.02347 -2.44810 D78 1.64438 0.00377 0.00000 0.04745 0.04762 1.69199 D79 -0.42563 -0.00031 0.00000 0.01706 0.01689 -0.40874 D80 2.42519 0.00415 0.00000 0.02303 0.02344 2.44863 D81 -1.64377 -0.00377 0.00000 -0.04751 -0.04767 -1.69144 D82 0.42621 0.00031 0.00000 -0.01714 -0.01697 0.40924 Item Value Threshold Converged? Maximum Force 0.014014 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.176105 0.001800 NO RMS Displacement 0.031836 0.001200 NO Predicted change in Energy=-4.143286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.751578 0.671300 0.006710 2 6 0 -3.858878 1.295616 -1.367765 3 6 0 -3.859601 -1.286606 -1.369880 4 6 0 -3.751959 -0.664575 0.005640 5 1 0 -3.683854 1.292991 0.895234 6 1 0 -3.837619 2.388119 -1.331544 7 1 0 -3.838996 -2.379177 -1.335399 8 1 0 -3.684807 -1.287758 0.893160 9 6 0 -5.171121 0.782444 -2.030150 10 1 0 -5.248971 1.175682 -3.052170 11 1 0 -6.032666 1.174930 -1.479812 12 6 0 -5.171553 -0.771623 -2.031340 13 1 0 -5.249985 -1.163278 -3.053934 14 1 0 -6.033195 -1.164471 -1.481398 15 6 0 -2.694677 -0.770167 -2.248679 16 6 0 -2.694475 0.779970 -2.247732 17 6 0 -0.786486 0.004167 -1.188739 18 1 0 -2.779759 -1.188450 -3.257546 19 1 0 -2.780130 1.199491 -3.256029 20 1 0 0.271495 0.003946 -1.462408 21 1 0 -0.928949 0.003963 -0.103609 22 8 0 -1.395490 -1.144293 -1.765084 23 8 0 -1.394834 1.153159 -1.764658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513428 0.000000 3 C 2.395844 2.582224 0.000000 4 C 1.335876 2.395835 1.513461 0.000000 5 H 1.086537 2.269760 3.437434 2.151298 0.000000 6 H 2.178484 1.093310 3.674991 3.333818 2.486261 7 H 3.333813 3.674990 1.093309 2.178490 4.299374 8 H 2.151316 3.437427 2.269780 1.086535 2.580750 9 C 2.485207 1.556946 2.537127 2.872686 3.321219 10 H 3.442867 2.187227 3.289881 3.870116 4.247983 11 H 2.768890 2.180017 3.285340 3.285113 3.342410 12 C 2.872631 2.537110 1.556906 2.485155 3.878237 13 H 3.870199 3.290062 2.187331 3.442932 4.907337 14 H 3.284859 3.285209 2.179877 2.768613 4.148121 15 C 2.877785 2.529591 1.547916 2.492177 3.888352 16 C 2.492345 1.547923 2.529601 2.877962 3.334711 17 C 3.265874 3.337586 3.338104 3.266157 3.794569 18 H 3.880524 3.302477 2.176919 3.444996 4.921435 19 H 3.445019 2.176804 3.302044 3.880422 4.249523 20 H 4.334604 4.328666 4.328977 4.334774 4.781726 21 H 2.902541 3.442519 3.443505 2.903146 3.201372 22 O 3.462193 3.489885 2.499656 2.986392 4.272500 23 O 2.987336 2.499866 3.490470 3.463257 3.512007 6 7 8 9 10 6 H 0.000000 7 H 4.767298 0.000000 8 H 4.299387 2.486251 0.000000 9 C 2.201016 3.500441 3.878222 0.000000 10 H 2.534260 4.191940 4.907217 1.097826 0.000000 11 H 2.512378 4.179081 4.148285 1.095070 1.756841 12 C 3.500438 2.200971 3.321071 1.554068 2.200020 13 H 4.192115 2.534297 4.247920 2.200042 2.338961 14 H 4.178984 2.512237 3.341954 2.198813 2.925517 15 C 3.481698 2.175422 3.334578 2.931062 3.310037 16 C 2.175390 3.481736 3.888631 2.486187 2.707243 17 C 3.874665 3.875520 3.795212 4.531965 4.975801 18 H 4.197666 2.496891 4.249392 3.333097 3.424662 19 H 2.496950 4.197247 4.921444 2.719107 2.477357 20 H 4.752497 4.753056 4.782209 5.527247 5.863093 21 H 3.956309 3.957907 3.202630 4.723728 5.359993 22 O 4.316235 2.771333 3.511099 4.247112 4.678482 23 O 2.771266 4.316896 4.273879 3.803717 4.063566 11 12 13 14 15 11 H 0.000000 12 C 2.198810 0.000000 13 H 2.925349 1.097835 0.000000 14 H 2.339401 1.095076 1.756784 0.000000 15 C 3.939128 2.486394 2.707871 3.448173 0.000000 16 C 3.448074 2.930902 3.310107 3.938930 1.550137 17 C 5.383104 4.532178 4.976414 5.383244 2.316087 18 H 4.396283 2.719927 2.478731 3.706767 1.095451 19 H 3.706014 3.332275 3.423989 4.395459 2.213957 20 H 6.412017 5.527384 5.863626 6.412073 3.164752 21 H 5.414150 4.724126 5.360803 5.414505 2.884163 22 O 5.192646 3.803738 4.064310 4.646417 1.435869 23 O 4.646623 4.247295 4.678707 5.192883 2.371297 16 17 18 19 20 16 C 0.000000 17 C 2.315978 0.000000 18 H 2.213973 3.110536 0.000000 19 H 1.095445 3.110805 2.387942 0.000000 20 H 3.164795 1.092804 3.735570 3.736151 0.000000 21 H 2.883839 1.094441 3.846383 3.846285 1.813120 22 O 2.371307 1.421978 2.036072 3.103783 2.046682 23 O 1.435861 1.421954 3.103202 2.036021 2.046631 21 22 23 21 H 0.000000 22 O 2.072837 0.000000 23 O 2.072868 2.297452 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 -0.630992 0.666967 1.479766 2 6 0 -0.730422 1.291064 0.104599 3 6 0 -0.730935 -1.291160 0.102879 4 6 0 -0.631265 -0.668908 1.478900 5 1 0 -0.568434 1.288800 2.368570 6 1 0 -0.709455 2.383574 0.140774 7 1 0 -0.710445 -2.383723 0.137647 8 1 0 -0.569178 -1.291949 2.366888 9 6 0 -2.038789 0.777688 -0.565254 10 1 0 -2.110781 1.170763 -1.587766 11 1 0 -2.903519 1.170191 -0.019947 12 6 0 -2.039095 -0.776380 -0.566206 13 1 0 -2.111606 -1.168198 -1.589174 14 1 0 -2.903860 -1.169210 -0.021175 15 6 0 0.438991 -0.774765 -0.769276 16 6 0 0.439070 0.775372 -0.768566 17 6 0 2.340987 -0.000120 0.301518 18 1 0 0.359754 -1.193210 -1.778551 19 1 0 0.359191 1.194731 -1.777405 20 1 0 3.400527 -0.000302 0.033947 21 1 0 2.192276 -0.000168 1.385809 22 8 0 1.735400 -1.148716 -0.278149 23 8 0 1.735878 1.148736 -0.278073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391495 1.1591099 1.0567630 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 674.1580311572 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_B3LYP1stproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000074 0.003033 -0.000030 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293842 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 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 0.000050698 0.003887390 -0.001271949 2 6 -0.000129089 0.000415291 0.000878588 3 6 -0.000115956 -0.000406679 0.000899772 4 6 0.000023932 -0.003892692 -0.001292134 5 1 0.000084291 -0.001080455 0.000857067 6 1 -0.000088734 0.000380471 -0.000027279 7 1 -0.000085511 -0.000380259 -0.000028681 8 1 0.000097406 0.001081038 0.000859344 9 6 -0.000718025 0.001043937 -0.000616203 10 1 0.000544963 -0.000224913 0.000032696 11 1 0.000688603 -0.000208849 0.000187205 12 6 -0.000743796 -0.001050105 -0.000627218 13 1 0.000560960 0.000227283 0.000035718 14 1 0.000686235 0.000214489 0.000185589 15 6 0.005344820 -0.002341235 0.001624887 16 6 0.005352831 0.002334919 0.001617244 17 6 -0.007240840 -0.000001672 -0.008418723 18 1 -0.001189021 0.000415405 -0.000781774 19 1 -0.001180273 -0.000411561 -0.000781616 20 1 0.002177982 -0.000000111 0.002025208 21 1 0.002036888 -0.000000276 0.002527814 22 8 -0.003068638 0.005462859 0.001053532 23 8 -0.003089727 -0.005464274 0.001060917 ------------------------------------------------------------------- Cartesian Forces: Max 0.008418723 RMS 0.002242085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055139 RMS 0.000915241 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3573D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02898 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08342 Eigenvalues --- 0.08369 0.08824 0.09282 0.09748 0.10088 Eigenvalues --- 0.11664 0.12082 0.12381 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20634 0.23437 0.24214 Eigenvalues --- 0.25527 0.25744 0.27026 0.27415 0.28046 Eigenvalues --- 0.30097 0.32000 0.32904 0.32979 0.33022 Eigenvalues --- 0.33186 0.33196 0.33358 0.33380 0.33846 Eigenvalues --- 0.34376 0.34767 0.35895 0.36215 0.36248 Eigenvalues --- 0.38949 0.39036 0.51775 RFO step: Lambda=-5.05850832D-04 EMin= 3.65829389D-03 Quartic linear search produced a step of 0.17033. Iteration 1 RMS(Cart)= 0.00721154 RMS(Int)= 0.00008178 Iteration 2 RMS(Cart)= 0.00005032 RMS(Int)= 0.00006323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 -0.00047 -0.00031 -0.00167 -0.00201 2.85796 R2 2.52444 0.00257 -0.00176 0.00622 0.00439 2.52883 R3 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R4 2.06606 0.00038 -0.00445 0.00412 -0.00033 2.06572 R5 2.94220 -0.00009 0.00080 -0.00107 -0.00027 2.94193 R6 2.92515 -0.00014 -0.00173 0.00080 -0.00092 2.92423 R7 2.86003 -0.00048 -0.00033 -0.00170 -0.00205 2.85798 R8 2.06605 0.00038 -0.00445 0.00412 -0.00033 2.06572 R9 2.94213 -0.00007 0.00078 -0.00102 -0.00024 2.94188 R10 2.92514 -0.00014 -0.00174 0.00079 -0.00094 2.92420 R11 2.05325 0.00009 0.00269 -0.00139 0.00130 2.05455 R12 2.07459 -0.00015 -0.00159 0.00047 -0.00112 2.07347 R13 2.06938 -0.00052 -0.00301 0.00004 -0.00298 2.06641 R14 2.93676 0.00115 0.00242 0.00264 0.00506 2.94183 R15 2.07461 -0.00015 -0.00158 0.00045 -0.00113 2.07348 R16 2.06939 -0.00052 -0.00302 0.00003 -0.00298 2.06641 R17 2.92933 0.00011 -0.00275 0.00525 0.00250 2.93183 R18 2.07010 0.00065 -0.00341 0.00444 0.00103 2.07113 R19 2.71340 -0.00504 -0.00265 -0.01308 -0.01575 2.69765 R20 2.07009 0.00065 -0.00342 0.00444 0.00103 2.07112 R21 2.71338 -0.00506 -0.00265 -0.01311 -0.01578 2.69761 R22 2.06510 0.00160 -0.00173 0.00660 0.00487 2.06997 R23 2.06819 0.00224 -0.00147 0.00867 0.00720 2.07540 R24 2.68715 -0.00398 -0.00579 -0.00935 -0.01509 2.67206 R25 2.68710 -0.00398 -0.00579 -0.00933 -0.01507 2.67203 A1 1.99519 -0.00003 -0.00101 0.00279 0.00178 1.99698 A2 2.10722 0.00143 0.00514 0.00589 0.01103 2.11824 A3 2.18077 -0.00140 -0.00413 -0.00868 -0.01281 2.16797 A4 1.96140 -0.00001 0.00048 0.00273 0.00319 1.96459 A5 1.88616 0.00029 0.00235 0.00007 0.00241 1.88858 A6 1.90238 -0.00002 0.00015 -0.00150 -0.00134 1.90104 A7 1.93889 0.00019 -0.00185 0.00172 -0.00012 1.93877 A8 1.91461 0.00035 -0.00214 0.00412 0.00196 1.91657 A9 1.85705 -0.00084 0.00117 -0.00784 -0.00670 1.85035 A10 1.96137 -0.00001 0.00049 0.00274 0.00321 1.96458 A11 1.88611 0.00028 0.00237 0.00010 0.00247 1.88858 A12 1.90216 -0.00002 0.00017 -0.00142 -0.00124 1.90092 A13 1.93888 0.00019 -0.00186 0.00174 -0.00012 1.93876 A14 1.91467 0.00035 -0.00214 0.00407 0.00191 1.91658 A15 1.85731 -0.00084 0.00113 -0.00793 -0.00683 1.85048 A16 1.99517 -0.00002 -0.00101 0.00281 0.00180 1.99697 A17 2.18081 -0.00141 -0.00414 -0.00870 -0.01284 2.16797 A18 2.10721 0.00143 0.00514 0.00590 0.01104 2.11824 A19 1.91534 -0.00019 -0.00176 -0.00201 -0.00378 1.91156 A20 1.90832 -0.00025 0.00029 -0.00372 -0.00342 1.90491 A21 1.90727 0.00017 -0.00184 0.00316 0.00131 1.90859 A22 1.85843 0.00030 0.00083 0.00495 0.00576 1.86419 A23 1.93635 -0.00003 0.00034 -0.00145 -0.00113 1.93522 A24 1.93754 -0.00001 0.00222 -0.00104 0.00117 1.93871 A25 1.90733 0.00017 -0.00184 0.00312 0.00127 1.90859 A26 1.91552 -0.00019 -0.00180 -0.00211 -0.00391 1.91160 A27 1.90818 -0.00025 0.00028 -0.00361 -0.00332 1.90486 A28 1.93637 -0.00003 0.00036 -0.00148 -0.00114 1.93523 A29 1.93754 -0.00001 0.00220 -0.00104 0.00116 1.93870 A30 1.85832 0.00031 0.00088 0.00500 0.00587 1.86419 A31 1.91069 0.00037 -0.00060 0.00246 0.00185 1.91254 A32 1.91454 -0.00037 -0.00699 0.00024 -0.00703 1.90751 A33 1.98537 0.00006 0.00619 -0.00588 0.00030 1.98566 A34 1.96320 -0.00019 -0.00529 -0.00191 -0.00744 1.95576 A35 1.83406 -0.00065 0.00038 -0.00264 -0.00232 1.83174 A36 1.85559 0.00078 0.00720 0.00753 0.01489 1.87048 A37 1.91067 0.00037 -0.00061 0.00248 0.00185 1.91252 A38 1.91438 -0.00037 -0.00702 0.00031 -0.00699 1.90739 A39 1.98563 0.00006 0.00623 -0.00597 0.00025 1.98588 A40 1.96318 -0.00019 -0.00529 -0.00186 -0.00739 1.95580 A41 1.83406 -0.00065 0.00038 -0.00266 -0.00234 1.83171 A42 1.85554 0.00078 0.00720 0.00751 0.01486 1.87039 A43 1.95446 -0.00240 -0.01201 -0.01938 -0.03137 1.92309 A44 1.88911 0.00062 0.00281 0.00623 0.00886 1.89797 A45 1.88907 0.00062 0.00280 0.00621 0.00883 1.89790 A46 1.92406 0.00046 0.00148 0.00395 0.00533 1.92940 A47 1.92414 0.00046 0.00148 0.00394 0.00533 1.92947 A48 1.88097 0.00032 0.00445 -0.00023 0.00414 1.88511 A49 1.88976 0.00052 -0.00180 0.00360 0.00185 1.89161 A50 1.88966 0.00053 -0.00179 0.00366 0.00192 1.89158 D1 -3.12366 0.00002 0.00091 -0.00195 -0.00102 -3.12468 D2 1.01391 -0.00041 0.00130 -0.00597 -0.00467 1.00924 D3 -0.99744 0.00044 -0.00138 0.00402 0.00264 -0.99479 D4 0.01993 0.00000 0.00130 -0.00302 -0.00171 0.01822 D5 -2.12569 -0.00043 0.00169 -0.00704 -0.00536 -2.13104 D6 2.14615 0.00042 -0.00099 0.00295 0.00196 2.14810 D7 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00003 D8 -3.13926 -0.00003 0.00035 -0.00133 -0.00098 -3.14024 D9 3.13951 0.00003 -0.00043 0.00118 0.00076 3.14028 D10 0.00024 0.00000 -0.00006 -0.00019 -0.00024 0.00000 D11 -3.08750 0.00032 0.00105 0.00653 0.00755 -3.07995 D12 1.16331 0.00021 0.00088 0.00385 0.00471 1.16802 D13 -0.96062 0.00027 -0.00088 0.00548 0.00460 -0.95602 D14 1.03643 0.00001 0.00004 0.00193 0.00198 1.03840 D15 -0.99595 -0.00010 -0.00013 -0.00074 -0.00086 -0.99681 D16 -3.11987 -0.00004 -0.00189 0.00089 -0.00097 -3.12085 D17 -1.04660 -0.00001 0.00294 0.00078 0.00374 -1.04287 D18 -3.07898 -0.00012 0.00278 -0.00190 0.00090 -3.07808 D19 1.08028 -0.00006 0.00102 -0.00027 0.00079 1.08107 D20 0.94732 -0.00020 0.00162 -0.00410 -0.00249 0.94483 D21 3.10923 -0.00044 -0.01066 -0.00457 -0.01511 3.09412 D22 -1.09845 0.00033 -0.00223 0.00130 -0.00095 -1.09941 D23 3.10166 0.00000 0.00091 0.00099 0.00187 3.10353 D24 -1.01962 -0.00024 -0.01137 0.00051 -0.01075 -1.03037 D25 1.05588 0.00053 -0.00294 0.00639 0.00341 1.05930 D26 -1.08274 -0.00008 -0.00180 0.00072 -0.00112 -1.08386 D27 1.07917 -0.00031 -0.01408 0.00024 -0.01374 1.06543 D28 -3.12851 0.00046 -0.00566 0.00611 0.00042 -3.12809 D29 3.12369 -0.00003 -0.00090 0.00187 0.00095 3.12464 D30 -0.02012 0.00000 -0.00125 0.00315 0.00189 -0.01823 D31 -1.01395 0.00041 -0.00127 0.00594 0.00466 -1.00929 D32 2.12543 0.00044 -0.00163 0.00722 0.00559 2.13102 D33 0.99757 -0.00044 0.00138 -0.00411 -0.00273 0.99484 D34 -2.14624 -0.00042 0.00103 -0.00283 -0.00179 -2.14803 D35 0.96073 -0.00026 0.00086 -0.00560 -0.00474 0.95600 D36 3.08779 -0.00032 -0.00108 -0.00678 -0.00782 3.07997 D37 -1.16313 -0.00020 -0.00088 -0.00402 -0.00488 -1.16801 D38 3.11991 0.00004 0.00189 -0.00096 0.00090 3.12081 D39 -1.03622 -0.00001 -0.00004 -0.00214 -0.00218 -1.03840 D40 0.99605 0.00011 0.00015 0.00062 0.00076 0.99681 D41 -1.08003 0.00005 -0.00105 0.00010 -0.00100 -1.08103 D42 1.04703 0.00000 -0.00299 -0.00108 -0.00408 1.04295 D43 3.07929 0.00012 -0.00279 0.00168 -0.00114 3.07816 D44 -0.94799 0.00020 -0.00153 0.00429 0.00277 -0.94522 D45 -3.11003 0.00044 0.01073 0.00488 0.01549 -3.09455 D46 1.09764 -0.00033 0.00231 -0.00103 0.00129 1.09892 D47 -3.10218 0.00000 -0.00085 -0.00083 -0.00165 -3.10384 D48 1.01896 0.00024 0.01141 -0.00024 0.01106 1.03002 D49 -1.05656 -0.00053 0.00299 -0.00615 -0.00313 -1.05969 D50 1.08204 0.00008 0.00190 -0.00050 0.00144 1.08348 D51 -1.08000 0.00032 0.01416 0.00009 0.01415 -1.06585 D52 3.12767 -0.00045 0.00574 -0.00582 -0.00004 3.12762 D53 -0.00008 0.00000 0.00002 0.00008 0.00010 0.00002 D54 -2.11452 0.00015 0.00327 0.00161 0.00488 -2.10965 D55 2.10595 -0.00021 0.00057 -0.00302 -0.00246 2.10349 D56 2.11409 -0.00015 -0.00320 -0.00127 -0.00446 2.10962 D57 -0.00035 0.00001 0.00006 0.00026 0.00031 -0.00004 D58 -2.06306 -0.00035 -0.00264 -0.00437 -0.00703 -2.07009 D59 -2.10627 0.00021 -0.00056 0.00331 0.00276 -2.10351 D60 2.06247 0.00036 0.00269 0.00483 0.00753 2.07001 D61 -0.00023 0.00000 -0.00001 0.00020 0.00019 -0.00004 D62 0.00045 0.00000 -0.00006 -0.00012 -0.00018 0.00027 D63 -2.13252 0.00034 0.01346 -0.00101 0.01237 -2.12014 D64 2.13936 -0.00011 0.00722 -0.00747 -0.00026 2.13910 D65 2.13365 -0.00034 -0.01355 0.00064 -0.01283 2.12082 D66 0.00068 0.00000 -0.00003 -0.00025 -0.00028 0.00040 D67 -2.01063 -0.00045 -0.00626 -0.00670 -0.01291 -2.02354 D68 -2.13816 0.00011 -0.00731 0.00711 -0.00017 -2.13833 D69 2.01206 0.00045 0.00621 0.00622 0.01239 2.02444 D70 0.00075 0.00000 -0.00002 -0.00023 -0.00025 0.00050 D71 -1.84502 -0.00018 -0.00527 0.00016 -0.00512 -1.85014 D72 0.24459 -0.00012 -0.00241 -0.00186 -0.00422 0.24037 D73 2.32929 -0.00029 -0.00490 -0.00176 -0.00681 2.32248 D74 1.84391 0.00018 0.00531 0.00017 0.00549 1.84940 D75 -0.24582 0.00013 0.00244 0.00224 0.00463 -0.24119 D76 -2.33048 0.00029 0.00493 0.00211 0.00719 -2.32329 D77 -2.44810 -0.00119 -0.00400 -0.00723 -0.01135 -2.45945 D78 1.69199 0.00108 0.00811 0.01021 0.01838 1.71038 D79 -0.40874 0.00005 0.00288 0.00324 0.00610 -0.40264 D80 2.44863 0.00119 0.00399 0.00710 0.01121 2.45984 D81 -1.69144 -0.00108 -0.00812 -0.01036 -0.01854 -1.70999 D82 0.40924 -0.00005 -0.00289 -0.00338 -0.00626 0.40298 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029701 0.001800 NO RMS Displacement 0.007225 0.001200 NO Predicted change in Energy=-3.564416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.751651 0.672560 0.007991 2 6 0 -3.858633 1.298847 -1.364440 3 6 0 -3.859275 -1.289758 -1.366445 4 6 0 -3.752004 -0.665641 0.006963 5 1 0 -3.682745 1.283205 0.904889 6 1 0 -3.838572 2.391243 -1.329698 7 1 0 -3.839756 -2.382216 -1.333377 8 1 0 -3.683426 -1.277702 0.902916 9 6 0 -5.166513 0.783747 -2.033585 10 1 0 -5.234146 1.175627 -3.056219 11 1 0 -6.027972 1.176815 -1.486669 12 6 0 -5.166877 -0.773001 -2.034798 13 1 0 -5.234737 -1.163262 -3.058038 14 1 0 -6.028504 -1.166508 -1.488457 15 6 0 -2.696313 -0.770796 -2.245482 16 6 0 -2.696058 0.780661 -2.244478 17 6 0 -0.795367 0.004029 -1.198427 18 1 0 -2.795476 -1.181696 -3.256686 19 1 0 -2.795490 1.192941 -3.255086 20 1 0 0.268149 0.003889 -1.460704 21 1 0 -0.916486 0.003621 -0.106873 22 8 0 -1.403421 -1.139617 -1.765631 23 8 0 -1.402816 1.148390 -1.764800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512365 0.000000 3 C 2.398197 2.588606 0.000000 4 C 1.338201 2.398192 1.512375 0.000000 5 H 1.087226 2.276189 3.436606 2.146874 0.000000 6 H 2.179642 1.093133 3.681243 3.337469 2.499083 7 H 3.337468 3.681242 1.093132 2.179643 4.297650 8 H 2.146874 3.436598 2.276196 1.087223 2.560907 9 C 2.486409 1.556803 2.540348 2.874960 3.329513 10 H 3.440967 2.183881 3.289944 3.869121 4.255444 11 H 2.769462 2.176204 3.286591 3.287188 3.351263 12 C 2.874978 2.540361 1.556778 2.486399 3.882317 13 H 3.869149 3.289972 2.183892 3.440981 4.909039 14 H 3.287185 3.286593 2.176151 2.769404 4.151118 15 C 2.876658 2.531925 1.547420 2.489790 3.888034 16 C 2.489896 1.547437 2.531927 2.876769 3.338355 17 C 3.262207 3.329822 3.330112 3.262381 3.794362 18 H 3.874359 3.296057 2.171718 3.439864 4.917489 19 H 3.439871 2.171642 3.295816 3.874301 4.254499 20 H 4.331626 4.326258 4.326435 4.331737 4.779356 21 H 2.915276 3.451856 3.452442 2.915653 3.211415 22 O 3.455996 3.483550 2.492611 2.980367 4.265802 23 O 2.980978 2.492782 3.483884 3.456665 3.513330 6 7 8 9 10 6 H 0.000000 7 H 4.773461 0.000000 8 H 4.297650 2.499080 0.000000 9 C 2.200666 3.503412 3.882287 0.000000 10 H 2.531052 4.191749 4.909003 1.097235 0.000000 11 H 2.508575 4.180728 4.151104 1.093495 1.758877 12 C 3.503427 2.200639 3.329492 1.556748 2.201131 13 H 4.191771 2.531062 4.255446 2.201136 2.338890 14 H 4.180742 2.508508 3.351182 2.200837 2.928221 15 C 3.484524 2.176252 3.338227 2.926327 3.299463 16 C 2.176266 3.484529 3.888167 2.479442 2.693847 17 C 3.870029 3.870489 3.794649 4.518005 4.952454 18 H 4.191328 2.496174 4.254405 3.313723 3.397686 19 H 2.496210 4.191087 4.917468 2.698380 2.446813 20 H 4.752029 4.752326 4.779552 5.520138 5.847555 21 H 3.966690 3.967624 3.212073 4.731125 5.358585 22 O 4.311261 2.768867 3.512639 4.234618 4.658372 23 O 2.768917 4.311610 4.266592 3.790861 4.043216 11 12 13 14 15 11 H 0.000000 12 C 2.200843 0.000000 13 H 2.928204 1.097237 0.000000 14 H 2.343323 1.093498 1.758880 0.000000 15 C 3.933057 2.479532 2.694043 3.439937 0.000000 16 C 3.439893 2.926222 3.299334 3.932967 1.551458 17 C 5.370165 4.518118 4.952648 5.370288 2.304404 18 H 4.375450 2.698811 2.447405 3.685014 1.095995 19 H 3.684630 3.313232 3.397123 4.374969 2.210294 20 H 6.404496 5.520204 5.847689 6.404564 3.162918 21 H 5.422869 4.731370 5.358944 5.423164 2.888106 22 O 5.179782 3.790839 4.043495 4.633459 1.427535 23 O 4.633598 4.234713 4.658306 5.179971 2.363782 16 17 18 19 20 16 C 0.000000 17 C 2.304346 0.000000 18 H 2.210271 3.105288 0.000000 19 H 1.095988 3.105456 2.374638 0.000000 20 H 3.162942 1.095379 3.743924 3.744267 0.000000 21 H 2.887910 1.098253 3.854466 3.854399 1.798950 22 O 2.363826 1.413993 2.040303 3.097928 2.048105 23 O 1.427512 1.413979 3.097504 2.040216 2.048043 21 22 23 21 H 0.000000 22 O 2.072578 0.000000 23 O 2.072616 2.288007 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 -0.629754 0.668521 1.480950 2 6 0 -0.728779 1.294277 0.107681 3 6 0 -0.729062 -1.294329 0.106647 4 6 0 -0.629922 -0.669680 1.480425 5 1 0 -0.566185 1.279512 2.378007 6 1 0 -0.709069 2.386689 0.142128 7 1 0 -0.709591 -2.386771 0.140240 8 1 0 -0.566510 -1.281395 2.376994 9 6 0 -2.032649 0.778747 -0.568919 10 1 0 -2.094344 1.170234 -1.592080 11 1 0 -2.897349 1.171903 -0.027207 12 6 0 -2.032796 -0.778001 -0.569548 13 1 0 -2.094609 -1.168655 -1.593021 14 1 0 -2.897556 -1.171420 -0.028116 15 6 0 0.438959 -0.775538 -0.765759 16 6 0 0.438999 0.775919 -0.765338 17 6 0 2.333636 -0.000061 0.292121 18 1 0 0.345775 -1.186832 -1.777372 19 1 0 0.345433 1.187806 -1.776666 20 1 0 3.398669 -0.000154 0.036078 21 1 0 2.206125 -0.000075 1.382947 22 8 0 1.729067 -1.144002 -0.278205 23 8 0 1.729360 1.144005 -0.278231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388172 1.1641769 1.0614243 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 675.1287123195 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_B3LYP1stproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 -0.000101 -0.000026 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670557 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000150973 0.001026005 -0.000224154 2 6 -0.000288793 -0.000620206 0.000751383 3 6 -0.000285519 0.000619242 0.000760676 4 6 -0.000154717 -0.001027390 -0.000230065 5 1 0.000025788 -0.000409968 -0.000180301 6 1 0.000008374 0.000481578 0.000035189 7 1 0.000008657 -0.000481934 0.000035636 8 1 0.000027054 0.000409596 -0.000178340 9 6 0.000023637 -0.000311987 -0.000028394 10 1 -0.000017218 -0.000057003 -0.000165366 11 1 -0.000456950 -0.000083104 0.000176229 12 6 0.000016240 0.000314325 -0.000028924 13 1 -0.000015079 0.000057329 -0.000164671 14 1 -0.000457777 0.000083831 0.000172547 15 6 0.001296005 -0.001199468 0.000415992 16 6 0.001296427 0.001195998 0.000412251 17 6 0.000243042 -0.000001384 -0.000768925 18 1 0.000097597 -0.000153397 -0.000567147 19 1 0.000099171 0.000150508 -0.000570885 20 1 0.000701874 -0.000001637 -0.000117573 21 1 0.000110729 0.000001547 0.000757059 22 8 -0.001061983 0.000991515 -0.000154050 23 8 -0.001065586 -0.000983995 -0.000138165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296427 RMS 0.000528070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836650 RMS 0.000254413 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5783D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01162 0.01269 0.01619 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08302 Eigenvalues --- 0.08388 0.08821 0.09078 0.09864 0.10130 Eigenvalues --- 0.11743 0.12149 0.12375 0.14941 0.16000 Eigenvalues --- 0.16846 0.18518 0.20504 0.23418 0.24222 Eigenvalues --- 0.25537 0.25596 0.27288 0.27648 0.28061 Eigenvalues --- 0.30081 0.32572 0.32904 0.33022 0.33095 Eigenvalues --- 0.33184 0.33196 0.33357 0.33380 0.33845 Eigenvalues --- 0.34076 0.35487 0.35888 0.36215 0.36469 Eigenvalues --- 0.37848 0.39047 0.51522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20790904D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07409 -0.07409 Iteration 1 RMS(Cart)= 0.00573701 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00049 -0.00015 -0.00168 -0.00183 2.85612 R2 2.52883 0.00035 0.00033 0.00049 0.00081 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R5 2.94193 0.00045 -0.00002 0.00165 0.00163 2.94356 R6 2.92423 0.00083 -0.00007 0.00326 0.00319 2.92742 R7 2.85798 -0.00049 -0.00015 -0.00169 -0.00185 2.85613 R8 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R9 2.94188 0.00045 -0.00002 0.00168 0.00166 2.94354 R10 2.92420 0.00084 -0.00007 0.00327 0.00320 2.92740 R11 2.05455 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R12 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R14 2.94183 -0.00027 0.00038 -0.00132 -0.00095 2.94088 R15 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R16 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R17 2.93183 0.00064 0.00018 0.00272 0.00290 2.93473 R18 2.07113 0.00057 0.00008 0.00159 0.00167 2.07280 R19 2.69765 -0.00073 -0.00117 -0.00205 -0.00321 2.69444 R20 2.07112 0.00057 0.00008 0.00160 0.00167 2.07279 R21 2.69761 -0.00073 -0.00117 -0.00203 -0.00320 2.69441 R22 2.06997 0.00071 0.00036 0.00206 0.00242 2.07239 R23 2.07540 0.00074 0.00053 0.00217 0.00271 2.07810 R24 2.67206 -0.00006 -0.00112 -0.00043 -0.00155 2.67051 R25 2.67203 -0.00006 -0.00112 -0.00043 -0.00155 2.67049 A1 1.99698 0.00007 0.00013 0.00009 0.00022 1.99720 A2 2.11824 0.00021 0.00082 0.00181 0.00263 2.12087 A3 2.16797 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A4 1.96459 0.00001 0.00024 -0.00036 -0.00013 1.96446 A5 1.88858 -0.00017 0.00018 -0.00057 -0.00040 1.88818 A6 1.90104 0.00010 -0.00010 0.00040 0.00030 1.90134 A7 1.93877 0.00006 -0.00001 -0.00021 -0.00021 1.93856 A8 1.91657 -0.00010 0.00015 -0.00034 -0.00020 1.91638 A9 1.85035 0.00011 -0.00050 0.00119 0.00069 1.85104 A10 1.96458 0.00001 0.00024 -0.00036 -0.00013 1.96445 A11 1.88858 -0.00017 0.00018 -0.00056 -0.00038 1.88820 A12 1.90092 0.00010 -0.00009 0.00044 0.00035 1.90127 A13 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A14 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A15 1.85048 0.00011 -0.00051 0.00112 0.00061 1.85109 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16797 -0.00028 -0.00095 -0.00191 -0.00286 2.16511 A18 2.11824 0.00021 0.00082 0.00181 0.00263 2.12087 A19 1.91156 0.00000 -0.00028 0.00046 0.00018 1.91174 A20 1.90491 0.00016 -0.00025 0.00206 0.00181 1.90671 A21 1.90859 0.00005 0.00010 -0.00003 0.00007 1.90865 A22 1.86419 0.00004 0.00043 0.00049 0.00092 1.86511 A23 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93420 A24 1.93871 -0.00022 0.00009 -0.00196 -0.00188 1.93683 A25 1.90859 0.00005 0.00009 -0.00004 0.00005 1.90865 A26 1.91160 0.00001 -0.00029 0.00043 0.00014 1.91175 A27 1.90486 0.00016 -0.00025 0.00210 0.00186 1.90672 A28 1.93523 -0.00003 -0.00008 -0.00095 -0.00104 1.93419 A29 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A30 1.86419 0.00004 0.00043 0.00049 0.00092 1.86512 A31 1.91254 -0.00016 0.00014 -0.00097 -0.00083 1.91171 A32 1.90751 0.00001 -0.00052 0.00028 -0.00025 1.90726 A33 1.98566 0.00044 0.00002 0.00323 0.00326 1.98892 A34 1.95576 0.00007 -0.00055 -0.00082 -0.00137 1.95439 A35 1.83174 -0.00026 -0.00017 -0.00081 -0.00099 1.83075 A36 1.87048 -0.00010 0.00110 -0.00095 0.00016 1.87064 A37 1.91252 -0.00016 0.00014 -0.00097 -0.00083 1.91169 A38 1.90739 0.00001 -0.00052 0.00032 -0.00021 1.90719 A39 1.98588 0.00044 0.00002 0.00316 0.00318 1.98906 A40 1.95580 0.00007 -0.00055 -0.00083 -0.00138 1.95442 A41 1.83171 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A42 1.87039 -0.00010 0.00110 -0.00091 0.00019 1.87058 A43 1.92309 -0.00013 -0.00232 -0.00162 -0.00394 1.91915 A44 1.89797 0.00027 0.00066 0.00132 0.00198 1.89995 A45 1.89790 0.00027 0.00065 0.00134 0.00199 1.89989 A46 1.92940 0.00011 0.00040 0.00009 0.00049 1.92989 A47 1.92947 0.00011 0.00039 0.00007 0.00047 1.92994 A48 1.88511 -0.00062 0.00031 -0.00114 -0.00086 1.88425 A49 1.89161 0.00062 0.00014 0.00438 0.00449 1.89610 A50 1.89158 0.00062 0.00014 0.00439 0.00450 1.89608 D1 -3.12468 -0.00003 -0.00008 -0.00050 -0.00057 -3.12525 D2 1.00924 0.00001 -0.00035 0.00041 0.00007 1.00931 D3 -0.99479 -0.00008 0.00020 -0.00089 -0.00069 -0.99548 D4 0.01822 -0.00002 -0.00013 -0.00180 -0.00193 0.01629 D5 -2.13104 0.00002 -0.00040 -0.00089 -0.00129 -2.13233 D6 2.14810 -0.00007 0.00014 -0.00219 -0.00205 2.14605 D7 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 D8 -3.14024 0.00001 -0.00007 -0.00137 -0.00144 3.14151 D9 3.14028 -0.00001 0.00006 0.00135 0.00140 -3.14151 D10 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 D11 -3.07995 0.00001 0.00056 0.00059 0.00115 -3.07881 D12 1.16802 -0.00012 0.00035 -0.00145 -0.00110 1.16692 D13 -0.95602 0.00001 0.00034 -0.00031 0.00004 -0.95598 D14 1.03840 0.00008 0.00015 0.00157 0.00172 1.04012 D15 -0.99681 -0.00006 -0.00006 -0.00046 -0.00052 -0.99733 D16 -3.12085 0.00008 -0.00007 0.00068 0.00061 -3.12024 D17 -1.04287 0.00010 0.00028 0.00138 0.00166 -1.04121 D18 -3.07808 -0.00004 0.00007 -0.00065 -0.00059 -3.07867 D19 1.08107 0.00010 0.00006 0.00049 0.00055 1.08161 D20 0.94483 -0.00005 -0.00018 0.00032 0.00013 0.94496 D21 3.09412 -0.00007 -0.00112 -0.00114 -0.00225 3.09186 D22 -1.09941 0.00010 -0.00007 -0.00001 -0.00007 -1.09948 D23 3.10353 -0.00004 0.00014 -0.00009 0.00004 3.10357 D24 -1.03037 -0.00005 -0.00080 -0.00155 -0.00234 -1.03271 D25 1.05930 0.00012 0.00025 -0.00042 -0.00016 1.05914 D26 -1.08386 0.00004 -0.00008 0.00017 0.00009 -1.08377 D27 1.06543 0.00003 -0.00102 -0.00128 -0.00230 1.06313 D28 -3.12809 0.00019 0.00003 -0.00016 -0.00012 -3.12821 D29 3.12464 0.00003 0.00007 0.00050 0.00057 3.12521 D30 -0.01823 0.00002 0.00014 0.00182 0.00196 -0.01627 D31 -1.00929 -0.00001 0.00035 -0.00039 -0.00005 -1.00934 D32 2.13102 -0.00002 0.00041 0.00093 0.00134 2.13236 D33 0.99484 0.00008 -0.00020 0.00086 0.00066 0.99550 D34 -2.14803 0.00007 -0.00013 0.00218 0.00205 -2.14598 D35 0.95600 -0.00001 -0.00035 0.00026 -0.00009 0.95590 D36 3.07997 -0.00001 -0.00058 -0.00067 -0.00125 3.07872 D37 -1.16801 0.00012 -0.00036 0.00136 0.00100 -1.16700 D38 3.12081 -0.00008 0.00007 -0.00071 -0.00065 3.12016 D39 -1.03840 -0.00008 -0.00016 -0.00164 -0.00181 -1.04021 D40 0.99681 0.00006 0.00006 0.00039 0.00045 0.99726 D41 -1.08103 -0.00010 -0.00007 -0.00055 -0.00063 -1.08165 D42 1.04295 -0.00010 -0.00030 -0.00148 -0.00178 1.04116 D43 3.07816 0.00004 -0.00008 0.00055 0.00047 3.07863 D44 -0.94522 0.00005 0.00021 -0.00018 0.00002 -0.94520 D45 -3.09455 0.00006 0.00115 0.00128 0.00242 -3.09213 D46 1.09892 -0.00010 0.00010 0.00017 0.00026 1.09918 D47 -3.10384 0.00004 -0.00012 0.00020 0.00008 -3.10375 D48 1.03002 0.00005 0.00082 0.00166 0.00248 1.03250 D49 -1.05969 -0.00012 -0.00023 0.00055 0.00031 -1.05937 D50 1.08348 -0.00004 0.00011 -0.00004 0.00007 1.08355 D51 -1.06585 -0.00003 0.00105 0.00143 0.00247 -1.06337 D52 3.12762 -0.00020 0.00000 0.00032 0.00031 3.12793 D53 0.00002 0.00000 0.00001 0.00003 0.00004 0.00006 D54 -2.10965 -0.00002 0.00036 0.00013 0.00049 -2.10916 D55 2.10349 0.00009 -0.00018 0.00139 0.00120 2.10469 D56 2.10962 0.00002 -0.00033 -0.00001 -0.00034 2.10928 D57 -0.00004 0.00000 0.00002 0.00008 0.00010 0.00006 D58 -2.07009 0.00011 -0.00052 0.00134 0.00082 -2.06927 D59 -2.10351 -0.00009 0.00020 -0.00127 -0.00106 -2.10458 D60 2.07001 -0.00011 0.00056 -0.00117 -0.00062 2.06939 D61 -0.00004 0.00000 0.00001 0.00008 0.00010 0.00006 D62 0.00027 0.00000 -0.00001 -0.00009 -0.00010 0.00017 D63 -2.12014 0.00005 0.00092 0.00073 0.00164 -2.11850 D64 2.13910 0.00028 -0.00002 0.00268 0.00266 2.14176 D65 2.12082 -0.00005 -0.00095 -0.00095 -0.00190 2.11892 D66 0.00040 0.00000 -0.00002 -0.00013 -0.00015 0.00025 D67 -2.02354 0.00023 -0.00096 0.00182 0.00087 -2.02268 D68 -2.13833 -0.00028 -0.00001 -0.00294 -0.00295 -2.14128 D69 2.02444 -0.00023 0.00092 -0.00212 -0.00121 2.02324 D70 0.00050 0.00000 -0.00002 -0.00017 -0.00019 0.00031 D71 -1.85014 0.00005 -0.00038 -0.00730 -0.00768 -1.85782 D72 0.24037 -0.00007 -0.00031 -0.00720 -0.00753 0.23284 D73 2.32248 -0.00017 -0.00050 -0.00900 -0.00952 2.31296 D74 1.84940 -0.00004 0.00041 0.00754 0.00796 1.85735 D75 -0.24119 0.00007 0.00034 0.00748 0.00784 -0.23336 D76 -2.32329 0.00017 0.00053 0.00928 0.00982 -2.31347 D77 -2.45945 0.00016 -0.00084 0.01124 0.01040 -2.44905 D78 1.71038 0.00008 0.00136 0.01234 0.01370 1.72408 D79 -0.40264 0.00028 0.00045 0.01293 0.01338 -0.38926 D80 2.45984 -0.00016 0.00083 -0.01137 -0.01054 2.44930 D81 -1.70999 -0.00009 -0.00137 -0.01247 -0.01385 -1.72383 D82 0.40298 -0.00028 -0.00046 -0.01305 -0.01351 0.38948 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045247 0.001800 NO RMS Displacement 0.005736 0.001200 NO Predicted change in Energy=-3.077429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757838 0.672823 0.009335 2 6 0 -3.861107 1.298987 -1.362367 3 6 0 -3.861704 -1.289868 -1.364311 4 6 0 -3.758165 -0.665807 0.008333 5 1 0 -3.689964 1.280673 0.907675 6 1 0 -3.841688 2.392029 -1.327143 7 1 0 -3.842781 -2.382970 -1.330712 8 1 0 -3.690560 -1.275033 0.905759 9 6 0 -5.168106 0.783479 -2.034920 10 1 0 -5.233001 1.174353 -3.058258 11 1 0 -6.032459 1.174793 -1.490335 12 6 0 -5.168437 -0.772767 -2.036132 13 1 0 -5.233434 -1.162012 -3.060083 14 1 0 -6.032988 -1.164560 -1.492207 15 6 0 -2.694788 -0.771547 -2.241467 16 6 0 -2.694507 0.781446 -2.240425 17 6 0 -0.787109 0.003967 -1.203514 18 1 0 -2.793224 -1.181364 -3.254138 19 1 0 -2.793049 1.192684 -3.252504 20 1 0 0.274824 0.003882 -1.477307 21 1 0 -0.892542 0.003423 -0.108895 22 8 0 -1.403006 -1.138599 -1.762326 23 8 0 -1.402454 1.147368 -1.761196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511394 0.000000 3 C 2.397884 2.588856 0.000000 4 C 1.338631 2.397881 1.511398 0.000000 5 H 1.086785 2.276558 3.434981 2.145286 0.000000 6 H 2.179191 1.093782 3.682139 3.337789 2.500508 7 H 3.337786 3.682138 1.093782 2.179186 4.296046 8 H 2.145284 3.434976 2.276560 1.086784 2.555706 9 C 2.485977 1.557665 2.540704 2.874587 3.330310 10 H 3.440605 2.184873 3.289726 3.868503 4.256864 11 H 2.770358 2.178662 3.286733 3.287283 3.353944 12 C 2.874622 2.540715 1.557655 2.485990 3.881815 13 H 3.868506 3.289686 2.184865 3.440613 4.908372 14 H 3.287388 3.286790 2.178655 2.770415 4.150706 15 C 2.877914 2.533817 1.549113 2.490693 3.888325 16 C 2.490761 1.549126 2.533824 2.877989 3.339265 17 C 3.277743 3.339428 3.339611 3.277857 3.809680 18 H 3.875402 3.297167 2.173676 3.441021 4.917972 19 H 3.441027 2.173630 3.297024 3.875371 4.256676 20 H 4.349707 4.335486 4.335599 4.349783 4.799779 21 H 2.944825 3.473047 3.473412 2.945064 3.238881 22 O 3.459084 3.484832 2.495294 2.984215 4.267547 23 O 2.984595 2.495402 3.485046 3.459510 3.517576 6 7 8 9 10 6 H 0.000000 7 H 4.775000 0.000000 8 H 4.296048 2.500500 0.000000 9 C 2.201764 3.504112 3.881779 0.000000 10 H 2.532833 4.191858 4.908365 1.097367 0.000000 11 H 2.511527 4.180652 4.150591 1.093985 1.759976 12 C 3.504120 2.201757 3.330332 1.556247 2.200042 13 H 4.191807 2.532860 4.256893 2.200038 2.336366 14 H 4.180714 2.511496 3.354015 2.199413 2.926262 15 C 3.487059 2.178083 3.339175 2.928835 3.300939 16 C 2.178092 3.487067 3.888405 2.482122 2.695770 17 C 3.879249 3.879534 3.809843 4.526811 4.957402 18 H 4.193056 2.498998 4.256609 3.314690 3.397098 19 H 2.499017 4.192914 4.917958 2.700159 2.447740 20 H 4.761457 4.761641 4.799885 5.526681 5.848551 21 H 3.985853 3.986430 3.239271 4.753789 5.376746 22 O 4.312991 2.772589 3.517128 4.236115 4.658116 23 O 2.772625 4.313212 4.268033 3.793083 4.044278 11 12 13 14 15 11 H 0.000000 12 C 2.199413 0.000000 13 H 2.926296 1.097367 0.000000 14 H 2.339354 1.093986 1.759979 0.000000 15 C 3.936050 2.482157 2.695797 3.443752 0.000000 16 C 3.443730 2.928761 3.300761 3.936017 1.552993 17 C 5.382081 4.526876 4.957436 5.382198 2.306081 18 H 4.376656 2.700393 2.447990 3.687919 1.096878 19 H 3.687728 3.314367 3.396631 4.376351 2.211347 20 H 6.415062 5.526714 5.848539 6.415137 3.162883 21 H 5.449700 4.753945 5.376904 5.449947 2.897677 22 O 5.182431 3.793056 4.044367 4.637928 1.425834 23 O 4.638002 4.236170 4.657978 5.182588 2.362842 16 17 18 19 20 16 C 0.000000 17 C 2.306041 0.000000 18 H 2.211330 3.103960 0.000000 19 H 1.096874 3.104063 2.374049 0.000000 20 H 3.162891 1.096661 3.738296 3.738506 0.000000 21 H 2.897553 1.099685 3.861200 3.861159 1.798693 22 O 2.362864 1.413173 2.039617 3.096407 2.049784 23 O 1.425819 1.413161 3.096144 2.039561 2.049735 21 22 23 21 H 0.000000 22 O 2.073312 0.000000 23 O 2.073335 2.285967 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 -0.636683 0.668971 1.480617 2 6 0 -0.730892 1.294412 0.107933 3 6 0 -0.731069 -1.294444 0.107320 4 6 0 -0.636794 -0.669660 1.480303 5 1 0 -0.574904 1.277293 2.379076 6 1 0 -0.711879 2.387475 0.142723 7 1 0 -0.712200 -2.387525 0.141608 8 1 0 -0.575086 -1.278413 2.378474 9 6 0 -2.033291 0.778349 -0.573064 10 1 0 -2.091413 1.168686 -1.597014 11 1 0 -2.901321 1.169805 -0.034463 12 6 0 -2.033369 -0.777897 -0.573476 13 1 0 -2.091469 -1.167680 -1.597638 14 1 0 -2.901471 -1.169549 -0.035133 15 6 0 0.441595 -0.776387 -0.762293 16 6 0 0.441626 0.776606 -0.762050 17 6 0 2.342181 -0.000033 0.287972 18 1 0 0.349985 -1.186741 -1.775388 19 1 0 0.349778 1.187308 -1.774977 20 1 0 3.405918 -0.000089 0.021274 21 1 0 2.229443 -0.000031 1.381863 22 8 0 1.730207 -1.142986 -0.274350 23 8 0 1.730393 1.142981 -0.274396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401168 1.1612099 1.0588886 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 674.8124612748 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_B3LYP1stproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000673 -0.000012 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701040 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000129450 0.000142257 -0.000072842 2 6 -0.000093332 0.000003774 0.000338529 3 6 -0.000093635 -0.000004068 0.000341744 4 6 0.000129304 -0.000142578 -0.000073897 5 1 -0.000002378 -0.000024818 -0.000076195 6 1 -0.000004748 0.000090651 -0.000028892 7 1 -0.000004714 -0.000090487 -0.000029143 8 1 -0.000003395 0.000024557 -0.000075717 9 6 0.000249171 -0.000134554 -0.000057329 10 1 -0.000037199 0.000046591 -0.000023946 11 1 -0.000017801 0.000070200 0.000044924 12 6 0.000248466 0.000137242 -0.000057621 13 1 -0.000037358 -0.000047336 -0.000024124 14 1 -0.000018161 -0.000070399 0.000043829 15 6 0.000251819 -0.000268418 -0.000239890 16 6 0.000246714 0.000267529 -0.000243190 17 6 0.000246072 -0.000002161 0.000264602 18 1 0.000013921 -0.000035833 -0.000065789 19 1 0.000014901 0.000033146 -0.000068019 20 1 -0.000060313 -0.000001572 -0.000268556 21 1 -0.000109940 0.000001132 0.000056540 22 8 -0.000521820 -0.000189867 0.000152497 23 8 -0.000525026 0.000195012 0.000162486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525026 RMS 0.000163496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386847 RMS 0.000087899 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.05D-05 DEPred=-3.08D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2479D-01 Trust test= 9.91D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01050 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04832 0.04886 Eigenvalues --- 0.04944 0.05005 0.05547 0.06534 0.06856 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08223 Eigenvalues --- 0.08376 0.08839 0.09666 0.10131 0.10208 Eigenvalues --- 0.11744 0.12147 0.12399 0.15068 0.16000 Eigenvalues --- 0.16865 0.18519 0.21728 0.23584 0.24231 Eigenvalues --- 0.25348 0.25538 0.27283 0.28063 0.28758 Eigenvalues --- 0.29819 0.32494 0.32904 0.33022 0.33091 Eigenvalues --- 0.33194 0.33197 0.33348 0.33380 0.33759 Eigenvalues --- 0.33928 0.34904 0.35907 0.36215 0.36244 Eigenvalues --- 0.37216 0.39074 0.51354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.97539607D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98465 0.03476 -0.01941 Iteration 1 RMS(Cart)= 0.00125226 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85612 -0.00012 -0.00001 -0.00063 -0.00064 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R5 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R6 2.92742 -0.00010 -0.00007 0.00025 0.00019 2.92761 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R9 2.94354 -0.00011 -0.00003 -0.00025 -0.00028 2.94326 R10 2.92740 -0.00010 -0.00007 0.00027 0.00020 2.92760 R11 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R14 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R15 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R17 2.93473 0.00025 0.00000 0.00178 0.00178 2.93651 R18 2.07280 0.00007 -0.00001 0.00036 0.00036 2.07316 R19 2.69444 -0.00039 -0.00026 -0.00113 -0.00138 2.69305 R20 2.07279 0.00007 -0.00001 0.00036 0.00036 2.07315 R21 2.69441 -0.00038 -0.00026 -0.00112 -0.00137 2.69303 R22 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R23 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R24 2.67051 0.00021 -0.00027 0.00042 0.00015 2.67066 R25 2.67049 0.00021 -0.00027 0.00043 0.00016 2.67064 A1 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A2 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A3 2.16511 0.00001 -0.00020 -0.00023 -0.00044 2.16468 A4 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A5 1.88818 0.00005 0.00005 0.00070 0.00075 1.88893 A6 1.90134 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A7 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A8 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A9 1.85104 -0.00005 -0.00014 -0.00005 -0.00019 1.85085 A10 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A11 1.88820 0.00005 0.00005 0.00070 0.00075 1.88896 A12 1.90127 -0.00006 -0.00003 -0.00081 -0.00084 1.90043 A13 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A14 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A15 1.85109 -0.00005 -0.00014 -0.00008 -0.00022 1.85087 A16 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A17 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16468 A18 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A19 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91190 A20 1.90671 -0.00006 -0.00009 -0.00031 -0.00040 1.90631 A21 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A22 1.86511 -0.00001 0.00010 -0.00025 -0.00016 1.86496 A23 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A24 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A25 1.90865 0.00003 0.00002 0.00021 0.00024 1.90888 A26 1.91175 0.00000 -0.00008 0.00022 0.00014 1.91189 A27 1.90672 -0.00006 -0.00009 -0.00030 -0.00039 1.90633 A28 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A29 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93678 A30 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A31 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A32 1.90726 0.00009 -0.00013 0.00090 0.00077 1.90803 A33 1.98892 -0.00023 -0.00004 -0.00200 -0.00205 1.98687 A34 1.95439 -0.00002 -0.00012 0.00062 0.00050 1.95489 A35 1.83075 0.00008 -0.00003 0.00006 0.00002 1.83078 A36 1.87064 0.00007 0.00029 0.00063 0.00092 1.87156 A37 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A38 1.90719 0.00009 -0.00013 0.00093 0.00080 1.90799 A39 1.98906 -0.00024 -0.00004 -0.00206 -0.00210 1.98695 A40 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95491 A41 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A42 1.87058 0.00008 0.00029 0.00066 0.00094 1.87153 A43 1.91915 0.00019 -0.00055 0.00141 0.00087 1.92002 A44 1.89995 -0.00009 0.00014 -0.00087 -0.00073 1.89921 A45 1.89989 -0.00009 0.00014 -0.00085 -0.00071 1.89918 A46 1.92989 -0.00005 0.00010 -0.00012 -0.00003 1.92986 A47 1.92994 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A48 1.88425 0.00009 0.00009 0.00052 0.00061 1.88486 A49 1.89610 -0.00012 -0.00003 0.00092 0.00089 1.89699 A50 1.89608 -0.00012 -0.00003 0.00093 0.00089 1.89697 D1 -3.12525 -0.00002 -0.00001 -0.00026 -0.00027 -3.12552 D2 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00830 D3 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D4 0.01629 0.00002 0.00000 -0.00025 -0.00025 0.01604 D5 -2.13233 -0.00006 -0.00008 -0.00091 -0.00099 -2.13333 D6 2.14605 0.00000 0.00007 -0.00079 -0.00072 2.14534 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D8 3.14151 0.00004 0.00000 0.00003 0.00003 3.14154 D9 -3.14151 -0.00004 -0.00001 -0.00002 -0.00002 -3.14153 D10 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D11 -3.07881 0.00003 0.00013 0.00030 0.00043 -3.07838 D12 1.16692 0.00008 0.00011 0.00065 0.00076 1.16768 D13 -0.95598 0.00009 0.00009 0.00084 0.00093 -0.95505 D14 1.04012 -0.00004 0.00001 -0.00051 -0.00050 1.03962 D15 -0.99733 0.00000 -0.00001 -0.00016 -0.00017 -0.99750 D16 -3.12024 0.00002 -0.00003 0.00003 0.00000 -3.12024 D17 -1.04121 -0.00004 0.00005 -0.00035 -0.00031 -1.04152 D18 -3.07867 0.00000 0.00003 0.00000 0.00002 -3.07864 D19 1.08161 0.00002 0.00001 0.00019 0.00020 1.08181 D20 0.94496 0.00001 -0.00005 0.00052 0.00046 0.94542 D21 3.09186 0.00004 -0.00026 0.00173 0.00147 3.09334 D22 -1.09948 0.00005 -0.00002 0.00188 0.00186 -1.09761 D23 3.10357 0.00000 0.00004 0.00024 0.00027 3.10384 D24 -1.03271 0.00003 -0.00017 0.00145 0.00128 -1.03143 D25 1.05914 0.00004 0.00007 0.00160 0.00167 1.06081 D26 -1.08377 0.00001 -0.00002 0.00013 0.00011 -1.08366 D27 1.06313 0.00004 -0.00023 0.00135 0.00112 1.06425 D28 -3.12821 0.00005 0.00001 0.00150 0.00151 -3.12670 D29 3.12521 0.00001 0.00001 0.00027 0.00028 3.12549 D30 -0.01627 -0.00002 0.00001 0.00024 0.00025 -0.01603 D31 -1.00934 0.00010 0.00009 0.00093 0.00102 -1.00832 D32 2.13236 0.00006 0.00009 0.00090 0.00099 2.13335 D33 0.99550 0.00003 -0.00006 0.00079 0.00072 0.99622 D34 -2.14598 0.00000 -0.00007 0.00076 0.00069 -2.14529 D35 0.95590 -0.00009 -0.00009 -0.00085 -0.00094 0.95496 D36 3.07872 -0.00003 -0.00013 -0.00031 -0.00044 3.07828 D37 -1.16700 -0.00008 -0.00011 -0.00067 -0.00078 -1.16778 D38 3.12016 -0.00002 0.00003 -0.00003 0.00000 3.12016 D39 -1.04021 0.00004 -0.00001 0.00051 0.00049 -1.03972 D40 0.99726 0.00000 0.00001 0.00015 0.00016 0.99741 D41 -1.08165 -0.00002 -0.00001 -0.00021 -0.00022 -1.08187 D42 1.04116 0.00004 -0.00005 0.00033 0.00028 1.04144 D43 3.07863 0.00000 -0.00003 -0.00003 -0.00006 3.07857 D44 -0.94520 -0.00001 0.00005 -0.00044 -0.00038 -0.94558 D45 -3.09213 -0.00004 0.00026 -0.00165 -0.00138 -3.09351 D46 1.09918 -0.00005 0.00002 -0.00178 -0.00176 1.09742 D47 -3.10375 0.00000 -0.00003 -0.00018 -0.00021 -3.10396 D48 1.03250 -0.00003 0.00018 -0.00139 -0.00121 1.03129 D49 -1.05937 -0.00004 -0.00007 -0.00152 -0.00158 -1.06096 D50 1.08355 -0.00001 0.00003 -0.00006 -0.00003 1.08352 D51 -1.06337 -0.00004 0.00024 -0.00127 -0.00103 -1.06441 D52 3.12793 -0.00005 -0.00001 -0.00140 -0.00141 3.12652 D53 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D54 -2.10916 -0.00004 0.00009 -0.00055 -0.00046 -2.10962 D55 2.10469 -0.00005 -0.00007 -0.00029 -0.00036 2.10433 D56 2.10928 0.00004 -0.00008 0.00057 0.00048 2.10976 D57 0.00006 0.00000 0.00000 0.00001 0.00002 0.00008 D58 -2.06927 -0.00001 -0.00015 0.00027 0.00012 -2.06915 D59 -2.10458 0.00005 0.00007 0.00031 0.00038 -2.10419 D60 2.06939 0.00001 0.00016 -0.00024 -0.00008 2.06931 D61 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D62 0.00017 0.00000 0.00000 -0.00005 -0.00006 0.00011 D63 -2.11850 -0.00010 0.00021 -0.00148 -0.00127 -2.11977 D64 2.14176 -0.00023 -0.00005 -0.00260 -0.00264 2.13912 D65 2.11892 0.00010 -0.00022 0.00134 0.00112 2.12004 D66 0.00025 0.00000 0.00000 -0.00009 -0.00009 0.00016 D67 -2.02268 -0.00013 -0.00026 -0.00120 -0.00147 -2.02414 D68 -2.14128 0.00023 0.00004 0.00243 0.00247 -2.13881 D69 2.02324 0.00013 0.00026 0.00100 0.00126 2.02450 D70 0.00031 0.00000 0.00000 -0.00011 -0.00012 0.00019 D71 -1.85782 0.00004 0.00002 -0.00180 -0.00178 -1.85960 D72 0.23284 -0.00004 0.00003 -0.00317 -0.00314 0.22971 D73 2.31296 0.00002 0.00001 -0.00212 -0.00211 2.31085 D74 1.85735 -0.00004 -0.00002 0.00196 0.00195 1.85930 D75 -0.23336 0.00004 -0.00003 0.00336 0.00333 -0.23003 D76 -2.31347 -0.00001 -0.00001 0.00231 0.00230 -2.31117 D77 -2.44905 0.00015 -0.00038 0.00666 0.00628 -2.44277 D78 1.72408 0.00001 0.00015 0.00555 0.00569 1.72977 D79 -0.38926 0.00005 -0.00009 0.00546 0.00537 -0.38389 D80 2.44930 -0.00016 0.00038 -0.00675 -0.00637 2.44292 D81 -1.72383 -0.00001 -0.00015 -0.00564 -0.00578 -1.72962 D82 0.38948 -0.00005 0.00009 -0.00554 -0.00545 0.38402 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005890 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-4.990072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.756926 0.672917 0.008662 2 6 0 -3.861559 1.299235 -1.362493 3 6 0 -3.862125 -1.290097 -1.364407 4 6 0 -3.757235 -0.665852 0.007673 5 1 0 -3.688159 1.280308 0.907077 6 1 0 -3.842404 2.392457 -1.327389 7 1 0 -3.843444 -2.383378 -1.330910 8 1 0 -3.688729 -1.274600 0.905189 9 6 0 -5.168117 0.783411 -2.035303 10 1 0 -5.233204 1.174508 -3.058612 11 1 0 -6.032546 1.174709 -1.490570 12 6 0 -5.168430 -0.772715 -2.036501 13 1 0 -5.233595 -1.162204 -3.060419 14 1 0 -6.033060 -1.164505 -1.492443 15 6 0 -2.695004 -0.772004 -2.241611 16 6 0 -2.694716 0.781931 -2.240544 17 6 0 -0.787940 0.003934 -1.202401 18 1 0 -2.792195 -1.182383 -3.254379 19 1 0 -2.791918 1.193751 -3.252722 20 1 0 0.273076 0.003877 -1.480355 21 1 0 -0.890097 0.003306 -0.107202 22 8 0 -1.405135 -1.138916 -1.759397 23 8 0 -1.404624 1.147691 -1.758079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511054 0.000000 3 C 2.397876 2.589333 0.000000 4 C 1.338770 2.397875 1.511055 0.000000 5 H 1.086648 2.276263 3.434660 2.145050 0.000000 6 H 2.179255 1.093953 3.682793 3.338098 2.500701 7 H 3.338095 3.682793 1.093953 2.179250 4.295963 8 H 2.145049 3.434658 2.276263 1.086647 2.554908 9 C 2.486253 1.557511 2.540699 2.874839 3.330883 10 H 3.440807 2.184900 3.290056 3.868787 4.257352 11 H 2.770908 2.178324 3.286627 3.287770 3.354998 12 C 2.874872 2.540704 1.557507 2.486270 3.882108 13 H 3.868782 3.290003 2.184890 3.440812 4.908692 14 H 3.287890 3.286688 2.178331 2.770989 4.151309 15 C 2.877360 2.534508 1.549218 2.489755 3.887490 16 C 2.489799 1.549225 2.534513 2.877412 3.338087 17 C 3.275530 3.339247 3.339368 3.275608 3.806613 18 H 3.875600 3.298666 2.174475 3.440797 4.917856 19 H 3.440804 2.174449 3.298573 3.875582 4.256133 20 H 4.348069 4.334403 4.334478 4.348123 4.797968 21 H 2.946272 3.476316 3.476551 2.946430 3.238618 22 O 3.455386 3.483695 2.493125 2.979715 4.263206 23 O 2.979951 2.493187 3.483834 3.455661 3.512147 6 7 8 9 10 6 H 0.000000 7 H 4.775836 0.000000 8 H 4.295966 2.500693 0.000000 9 C 2.201746 3.504209 3.882072 0.000000 10 H 2.532757 4.192248 4.908691 1.097431 0.000000 11 H 2.511226 4.180627 4.151174 1.094114 1.760029 12 C 3.504212 2.201745 3.330908 1.556127 2.200133 13 H 4.192186 2.532783 4.257381 2.200129 2.336713 14 H 4.180694 2.511208 3.355093 2.199364 2.926369 15 C 3.488000 2.178260 3.338030 2.928850 3.301342 16 C 2.178264 3.488006 3.887546 2.481902 2.695788 17 C 3.879486 3.879675 3.806726 4.526285 4.957432 18 H 4.194724 2.499449 4.256087 3.315945 3.398792 19 H 2.499465 4.194630 4.917851 2.701261 2.449067 20 H 4.760871 4.760993 4.798044 5.524692 5.846400 21 H 3.989112 3.989484 3.238877 4.756847 5.380067 22 O 4.312482 2.770854 3.511870 4.234559 4.657682 23 O 2.770867 4.312628 4.263522 3.791230 4.043529 11 12 13 14 15 11 H 0.000000 12 C 2.199363 0.000000 13 H 2.926416 1.097431 0.000000 14 H 2.339215 1.094113 1.760028 0.000000 15 C 3.936107 2.481916 2.695765 3.443534 0.000000 16 C 3.443521 2.928791 3.301176 3.936091 1.553935 17 C 5.381417 4.526323 4.957414 5.381511 2.306281 18 H 4.377987 2.701397 2.449176 3.688894 1.097067 19 H 3.688795 3.315719 3.398425 4.377781 2.212675 20 H 6.413409 5.524707 5.846348 6.413472 3.160855 21 H 5.452584 4.756947 5.380138 5.452774 2.900775 22 O 5.180546 3.791211 4.043551 4.635688 1.425102 23 O 4.635725 4.234585 4.657544 5.180659 2.363072 16 17 18 19 20 16 C 0.000000 17 C 2.306255 0.000000 18 H 2.212666 3.104029 0.000000 19 H 1.097064 3.104095 2.376135 0.000000 20 H 3.160862 1.096820 3.735005 3.735141 0.000000 21 H 2.900699 1.099954 3.863749 3.863726 1.799589 22 O 2.363085 1.413252 2.039802 3.097502 2.049448 23 O 1.425093 1.413244 3.097339 2.039770 2.049419 21 22 23 21 H 0.000000 22 O 2.073568 0.000000 23 O 2.073584 2.286607 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 -0.633665 0.669173 1.480209 2 6 0 -0.730846 1.294656 0.108126 3 6 0 -0.730961 -1.294677 0.107753 4 6 0 -0.633741 -0.669597 1.480017 5 1 0 -0.569954 1.277111 2.378628 6 1 0 -0.712070 2.387902 0.142683 7 1 0 -0.712278 -2.387934 0.142004 8 1 0 -0.570079 -1.277798 2.378261 9 6 0 -2.033588 0.778205 -0.571567 10 1 0 -2.093101 1.168681 -1.595452 11 1 0 -2.901072 1.169677 -0.031840 12 6 0 -2.033630 -0.777922 -0.571839 13 1 0 -2.093084 -1.168032 -1.595868 14 1 0 -2.901179 -1.169538 -0.032321 15 6 0 0.440889 -0.776904 -0.763314 16 6 0 0.440907 0.777031 -0.763172 17 6 0 2.342065 -0.000017 0.285927 18 1 0 0.349351 -1.187903 -1.776357 19 1 0 0.349215 1.188232 -1.776117 20 1 0 3.404597 -0.000055 0.013826 21 1 0 2.233873 -0.000010 1.380547 22 8 0 1.728143 -1.143305 -0.273780 23 8 0 1.728258 1.143302 -0.273823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400976 1.1622063 1.0594413 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 674.9026082952 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_B3LYP1stproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000431 -0.000007 Ang= 0.05 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) = -500.585707280 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.000023471 -0.000095343 0.000004400 2 6 -0.000076566 0.000026359 -0.000001357 3 6 -0.000077401 -0.000025806 0.000000055 4 6 0.000023616 0.000095204 0.000004583 5 1 0.000012220 0.000044309 -0.000011797 6 1 0.000004586 -0.000022290 -0.000016887 7 1 0.000004536 0.000022372 -0.000017208 8 1 0.000011549 -0.000044374 -0.000011776 9 6 0.000058499 -0.000033095 0.000040528 10 1 -0.000009715 0.000025259 0.000014153 11 1 0.000006742 0.000022824 -0.000016451 12 6 0.000059113 0.000034298 0.000039828 13 1 -0.000010128 -0.000025625 0.000014029 14 1 0.000006730 -0.000023054 -0.000016163 15 6 -0.000021665 0.000051147 -0.000165758 16 6 -0.000025359 -0.000052091 -0.000167874 17 6 0.000415520 -0.000001973 0.000185297 18 1 0.000001636 0.000041768 0.000022408 19 1 0.000002437 -0.000043204 0.000021276 20 1 -0.000081609 -0.000000751 -0.000078196 21 1 -0.000073371 0.000000972 -0.000134711 22 8 -0.000126526 -0.000128594 0.000142971 23 8 -0.000128315 0.000131686 0.000148651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415520 RMS 0.000082837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133586 RMS 0.000032389 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.24D-06 DEPred=-4.99D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4365D-02 Trust test= 1.25D+00 RLast= 1.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00727 0.01163 0.01620 Eigenvalues --- 0.01838 0.01963 0.02958 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05471 0.06535 0.06676 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08480 0.08779 0.09215 0.10139 0.10354 Eigenvalues --- 0.11746 0.12151 0.12553 0.15297 0.16000 Eigenvalues --- 0.16852 0.18523 0.21822 0.23904 0.24229 Eigenvalues --- 0.25538 0.25939 0.27246 0.28064 0.28836 Eigenvalues --- 0.29988 0.32700 0.32904 0.33022 0.33087 Eigenvalues --- 0.33196 0.33201 0.33362 0.33380 0.33873 Eigenvalues --- 0.34493 0.35555 0.35919 0.36215 0.37125 Eigenvalues --- 0.39085 0.39417 0.52161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.33333316D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39295 -0.35284 -0.06343 0.02332 Iteration 1 RMS(Cart)= 0.00120565 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R5 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R6 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R7 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R8 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R9 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R10 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R13 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R15 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R16 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R17 2.93651 -0.00006 0.00076 -0.00056 0.00020 2.93672 R18 2.07316 -0.00004 0.00018 -0.00015 0.00003 2.07318 R19 2.69305 0.00006 -0.00031 0.00003 -0.00028 2.69278 R20 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R21 2.69303 0.00006 -0.00030 0.00003 -0.00027 2.69277 R22 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R23 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R24 2.67066 0.00013 0.00035 0.00008 0.00043 2.67109 R25 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A4 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A5 1.88893 0.00001 0.00022 0.00015 0.00037 1.88931 A6 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89986 A7 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A8 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A9 1.85085 0.00002 0.00011 0.00017 0.00028 1.85113 A10 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A11 1.88896 0.00001 0.00022 0.00015 0.00037 1.88932 A12 1.90043 -0.00003 -0.00029 -0.00030 -0.00059 1.89984 A13 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A14 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A15 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A20 1.90631 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A21 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A23 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A24 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.91189 -0.00001 0.00015 -0.00026 -0.00010 1.91179 A27 1.90633 -0.00001 0.00000 -0.00008 -0.00009 1.90624 A28 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A29 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A30 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A32 1.90803 0.00003 0.00046 0.00002 0.00048 1.90851 A33 1.98687 -0.00007 -0.00068 -0.00046 -0.00113 1.98574 A34 1.95489 -0.00002 0.00032 -0.00039 -0.00007 1.95482 A35 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A36 1.87156 0.00002 0.00002 0.00058 0.00060 1.87216 A37 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A38 1.90799 0.00003 0.00047 0.00004 0.00051 1.90849 A39 1.98695 -0.00007 -0.00070 -0.00048 -0.00119 1.98577 A40 1.95491 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A41 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.92002 0.00009 0.00091 0.00018 0.00109 1.92111 A44 1.89921 0.00002 -0.00042 0.00047 0.00006 1.89927 A45 1.89918 0.00002 -0.00040 0.00048 0.00008 1.89926 A46 1.92986 -0.00004 -0.00012 -0.00059 -0.00071 1.92916 A47 1.92989 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A48 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A49 1.89699 0.00001 0.00048 0.00059 0.00106 1.89805 A50 1.89697 0.00001 0.00049 0.00059 0.00107 1.89804 D1 -3.12552 0.00000 -0.00011 0.00011 0.00000 -3.12552 D2 1.00830 -0.00001 -0.00029 -0.00007 -0.00035 1.00795 D3 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D4 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D5 -2.13333 0.00000 -0.00032 -0.00064 -0.00095 -2.13428 D6 2.14534 -0.00002 -0.00041 -0.00075 -0.00116 2.14418 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 3.14154 0.00000 -0.00002 -0.00058 -0.00060 3.14093 D9 -3.14153 0.00000 0.00003 0.00058 0.00061 -3.14093 D10 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D11 -3.07838 0.00000 0.00004 0.00000 0.00004 -3.07834 D12 1.16768 0.00002 0.00014 0.00033 0.00048 1.16816 D13 -0.95505 0.00001 0.00026 0.00004 0.00030 -0.95475 D14 1.03962 -0.00002 -0.00017 -0.00026 -0.00043 1.03919 D15 -0.99750 0.00001 -0.00007 0.00007 0.00000 -0.99750 D16 -3.12024 -0.00001 0.00005 -0.00022 -0.00017 -3.12041 D17 -1.04152 -0.00002 -0.00014 -0.00021 -0.00035 -1.04186 D18 -3.07864 0.00000 -0.00004 0.00012 0.00009 -3.07855 D19 1.08181 -0.00001 0.00008 -0.00017 -0.00009 1.08172 D20 0.94542 0.00002 0.00025 0.00025 0.00050 0.94592 D21 3.09334 0.00001 0.00084 -0.00016 0.00069 3.09402 D22 -1.09761 0.00002 0.00075 0.00030 0.00106 -1.09656 D23 3.10384 0.00001 0.00006 0.00014 0.00020 3.10405 D24 -1.03143 0.00000 0.00066 -0.00027 0.00039 -1.03104 D25 1.06081 0.00000 0.00057 0.00019 0.00076 1.06156 D26 -1.08366 0.00001 0.00007 0.00015 0.00022 -1.08344 D27 1.06425 0.00000 0.00067 -0.00026 0.00040 1.06466 D28 -3.12670 0.00001 0.00058 0.00019 0.00078 -3.12592 D29 3.12549 0.00000 0.00011 -0.00009 0.00002 3.12551 D30 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01543 D31 -1.00832 0.00001 0.00029 0.00007 0.00036 -1.00795 D32 2.13335 0.00000 0.00031 0.00063 0.00094 2.13429 D33 0.99622 0.00002 0.00037 0.00018 0.00056 0.99678 D34 -2.14529 0.00002 0.00040 0.00073 0.00113 -2.14416 D35 0.95496 -0.00001 -0.00026 -0.00002 -0.00028 0.95468 D36 3.07828 0.00000 -0.00004 0.00003 -0.00001 3.07826 D37 -1.16778 -0.00002 -0.00015 -0.00031 -0.00046 -1.16824 D38 3.12016 0.00001 -0.00005 0.00024 0.00019 3.12035 D39 -1.03972 0.00002 0.00017 0.00029 0.00046 -1.03926 D40 0.99741 -0.00001 0.00006 -0.00004 0.00002 0.99743 D41 -1.08187 0.00001 -0.00009 0.00018 0.00009 -1.08178 D42 1.04144 0.00002 0.00013 0.00023 0.00036 1.04180 D43 3.07857 0.00000 0.00002 -0.00011 -0.00008 3.07849 D44 -0.94558 -0.00002 -0.00021 -0.00020 -0.00042 -0.94600 D45 -3.09351 -0.00001 -0.00081 0.00022 -0.00059 -3.09410 D46 1.09742 -0.00002 -0.00071 -0.00024 -0.00095 1.09647 D47 -3.10396 -0.00001 -0.00004 -0.00010 -0.00014 -3.10411 D48 1.03129 0.00000 -0.00063 0.00032 -0.00032 1.03098 D49 -1.06096 0.00000 -0.00054 -0.00014 -0.00068 -1.06164 D50 1.08352 -0.00001 -0.00004 -0.00010 -0.00014 1.08338 D51 -1.06441 0.00000 -0.00064 0.00032 -0.00032 -1.06473 D52 3.12652 -0.00001 -0.00054 -0.00014 -0.00068 3.12584 D53 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D54 -2.10962 0.00000 -0.00028 0.00020 -0.00008 -2.10970 D55 2.10433 0.00000 -0.00004 0.00005 0.00002 2.10435 D56 2.10976 0.00000 0.00028 -0.00023 0.00005 2.10981 D57 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D58 -2.06915 0.00000 0.00024 -0.00016 0.00008 -2.06907 D59 -2.10419 0.00000 0.00004 -0.00009 -0.00005 -2.10424 D60 2.06931 0.00000 -0.00023 0.00012 -0.00011 2.06920 D61 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00007 D62 0.00011 0.00000 -0.00002 -0.00004 -0.00006 0.00005 D63 -2.11977 -0.00002 -0.00072 0.00012 -0.00060 -2.12036 D64 2.13912 -0.00006 -0.00093 -0.00047 -0.00140 2.13772 D65 2.12004 0.00002 0.00066 -0.00022 0.00045 2.12048 D66 0.00016 0.00000 -0.00004 -0.00006 -0.00009 0.00007 D67 -2.02414 -0.00004 -0.00024 -0.00066 -0.00090 -2.02504 D68 -2.13881 0.00006 0.00086 0.00038 0.00123 -2.13758 D69 2.02450 0.00004 0.00016 0.00053 0.00069 2.02519 D70 0.00019 0.00000 -0.00005 -0.00006 -0.00011 0.00008 D71 -1.85960 -0.00002 -0.00089 -0.00198 -0.00287 -1.86247 D72 0.22971 -0.00003 -0.00144 -0.00205 -0.00348 0.22622 D73 2.31085 -0.00003 -0.00105 -0.00213 -0.00318 2.30767 D74 1.85930 0.00002 0.00096 0.00208 0.00304 1.86234 D75 -0.23003 0.00003 0.00151 0.00215 0.00367 -0.22636 D76 -2.31117 0.00003 0.00113 0.00224 0.00337 -2.30780 D77 -2.44277 0.00007 0.00315 0.00270 0.00585 -2.43692 D78 1.72977 -0.00003 0.00236 0.00255 0.00490 1.73467 D79 -0.38389 0.00007 0.00251 0.00359 0.00609 -0.37779 D80 2.44292 -0.00007 -0.00319 -0.00275 -0.00594 2.43698 D81 -1.72962 0.00003 -0.00240 -0.00260 -0.00499 -1.73461 D82 0.38402 -0.00007 -0.00254 -0.00363 -0.00617 0.37785 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008221 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-1.494983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757285 0.672953 0.008456 2 6 0 -3.862296 1.299221 -1.362578 3 6 0 -3.862830 -1.290065 -1.364471 4 6 0 -3.757570 -0.665844 0.007477 5 1 0 -3.687738 1.280485 0.906685 6 1 0 -3.843169 2.392483 -1.327689 7 1 0 -3.844154 -2.383384 -1.331176 8 1 0 -3.688277 -1.274718 0.904818 9 6 0 -5.168488 0.783351 -2.035625 10 1 0 -5.233373 1.174676 -3.058877 11 1 0 -6.033060 1.174825 -1.491161 12 6 0 -5.168791 -0.772673 -2.036797 13 1 0 -5.233763 -1.162428 -3.060644 14 1 0 -6.033549 -1.164635 -1.492983 15 6 0 -2.695122 -0.772042 -2.241123 16 6 0 -2.694828 0.782000 -2.240024 17 6 0 -0.786792 0.003900 -1.202146 18 1 0 -2.791264 -1.182336 -3.254040 19 1 0 -2.790884 1.193766 -3.252352 20 1 0 0.273086 0.003876 -1.484344 21 1 0 -0.885746 0.003190 -0.106781 22 8 0 -1.406332 -1.139181 -1.756635 23 8 0 -1.405862 1.147962 -1.755126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510951 0.000000 3 C 2.397812 2.589286 0.000000 4 C 1.338797 2.397812 1.510951 0.000000 5 H 1.086623 2.276044 3.434608 2.145146 0.000000 6 H 2.179321 1.093986 3.682784 3.338167 2.500625 7 H 3.338166 3.682783 1.093985 2.179319 4.296094 8 H 2.145145 3.434608 2.276044 1.086623 2.555204 9 C 2.486352 1.557322 2.540520 2.874913 3.331209 10 H 3.440798 2.184672 3.290037 3.868855 4.257448 11 H 2.771259 2.178123 3.286583 3.288136 3.355796 12 C 2.874933 2.540521 1.557321 2.486366 3.882405 13 H 3.868848 3.289994 2.184663 3.440801 4.908943 14 H 3.288225 3.286629 2.178135 2.771328 4.152090 15 C 2.876943 2.534614 1.549325 2.489232 3.886753 16 C 2.489250 1.549326 2.534615 2.876966 3.337085 17 C 3.276738 3.341006 3.341063 3.276776 3.806878 18 H 3.875458 3.298919 2.174933 3.440641 4.917397 19 H 3.440646 2.174923 3.298875 3.875451 4.255521 20 H 4.349713 4.335220 4.335257 4.349740 4.799466 21 H 2.950863 3.480887 3.480994 2.950937 3.241875 22 O 3.453454 3.483223 2.492175 2.977323 4.260618 23 O 2.977422 2.492196 3.483285 3.453576 3.508526 6 7 8 9 10 6 H 0.000000 7 H 4.775868 0.000000 8 H 4.296096 2.500621 0.000000 9 C 2.201579 3.504043 3.882380 0.000000 10 H 2.532338 4.192215 4.908944 1.097447 0.000000 11 H 2.510983 4.180640 4.151986 1.094155 1.759895 12 C 3.504044 2.201579 3.331226 1.556025 2.200224 13 H 4.192168 2.532352 4.257467 2.200223 2.337105 14 H 4.180691 2.510973 3.355871 2.199418 2.926548 15 C 3.488064 2.178233 3.337062 2.928996 3.301689 16 C 2.178233 3.488067 3.886780 2.482091 2.696094 17 C 3.881047 3.881138 3.806938 4.527857 4.958855 18 H 4.194838 2.499700 4.255499 3.316574 3.399631 19 H 2.499711 4.194794 4.917397 2.702197 2.450214 20 H 4.761674 4.761736 4.799510 5.524692 5.845598 21 H 3.993205 3.993376 3.241999 4.761404 5.384153 22 O 4.312171 2.769843 3.508414 4.234121 4.657897 23 O 2.769838 4.312238 4.260762 3.790643 4.043553 11 12 13 14 15 11 H 0.000000 12 C 2.199416 0.000000 13 H 2.926585 1.097448 0.000000 14 H 2.339461 1.094155 1.759893 0.000000 15 C 3.936313 2.482093 2.696055 3.443681 0.000000 16 C 3.443675 2.928959 3.301576 3.936307 1.554043 17 C 5.383114 4.527871 4.958819 5.383170 2.307224 18 H 4.378720 2.702247 2.450224 3.689722 1.097081 19 H 3.689696 3.316459 3.399421 4.378620 2.212726 20 H 6.413941 5.524695 5.845543 6.413980 3.159909 21 H 5.457479 4.761449 5.384164 5.457586 2.903487 22 O 5.179933 3.790635 4.043539 4.634792 1.424955 23 O 4.634798 4.234124 4.657800 5.179991 2.363218 16 17 18 19 20 16 C 0.000000 17 C 2.307213 0.000000 18 H 2.212724 3.104084 0.000000 19 H 1.097080 3.104112 2.376103 0.000000 20 H 3.159912 1.096804 3.732180 3.732239 0.000000 21 H 2.903455 1.099826 3.865451 3.865441 1.800159 22 O 2.363223 1.413478 2.040128 3.097869 2.049675 23 O 1.424952 1.413475 3.097801 2.040115 2.049664 21 22 23 21 H 0.000000 22 O 2.073171 0.000000 23 O 2.073177 2.287143 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 -0.632551 0.669312 1.479949 2 6 0 -0.731185 1.294638 0.108012 3 6 0 -0.731237 -1.294648 0.107862 4 6 0 -0.632587 -0.669485 1.479872 5 1 0 -0.567368 1.277462 2.378089 6 1 0 -0.712423 2.387927 0.142255 7 1 0 -0.712519 -2.387941 0.141982 8 1 0 -0.567432 -1.277742 2.377941 9 6 0 -2.034082 0.778073 -0.570862 10 1 0 -2.094193 1.168697 -1.594674 11 1 0 -2.901292 1.169752 -0.030762 12 6 0 -2.034094 -0.777952 -0.570988 13 1 0 -2.094148 -1.168408 -1.594868 14 1 0 -2.901346 -1.169708 -0.031010 15 6 0 0.440514 -0.776999 -0.763601 16 6 0 0.440519 0.777044 -0.763548 17 6 0 2.343762 -0.000003 0.283875 18 1 0 0.349243 -1.187993 -1.776686 19 1 0 0.349181 1.188110 -1.776597 20 1 0 3.404964 -0.000021 0.006699 21 1 0 2.239623 0.000005 1.378760 22 8 0 1.727062 -1.143572 -0.272770 23 8 0 1.727108 1.143571 -0.272800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404763 1.1623276 1.0593466 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 674.9088101678 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_B3LYP1stproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000232 -0.000007 Ang= 0.03 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) = -500.585709201 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000014691 -0.000121105 0.000036056 2 6 -0.000010774 0.000040711 -0.000100459 3 6 -0.000010994 -0.000040108 -0.000100320 4 6 0.000014313 0.000120961 0.000036536 5 1 0.000004160 0.000033509 0.000013893 6 1 0.000002981 -0.000042975 0.000003959 7 1 0.000002994 0.000042889 0.000003864 8 1 0.000004077 -0.000033486 0.000013806 9 6 -0.000019485 0.000026242 0.000028337 10 1 -0.000002967 -0.000002567 0.000007288 11 1 0.000014461 -0.000007309 -0.000019407 12 6 -0.000018848 -0.000026208 0.000027559 13 1 -0.000003344 0.000002655 0.000007318 14 1 0.000014815 0.000007278 -0.000018674 15 6 -0.000044251 0.000165830 -0.000032253 16 6 -0.000045358 -0.000166308 -0.000033508 17 6 -0.000025231 -0.000000911 -0.000003317 18 1 -0.000001754 0.000024630 0.000025809 19 1 -0.000001533 -0.000025057 0.000025446 20 1 -0.000044136 -0.000000207 -0.000007984 21 1 0.000026866 0.000000364 -0.000056096 22 8 0.000064830 -0.000091338 0.000070035 23 8 0.000064488 0.000092511 0.000072112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166308 RMS 0.000050111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110550 RMS 0.000021151 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.92D-06 DEPred=-1.49D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1022D-02 Trust test= 1.29D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01620 Eigenvalues --- 0.01839 0.01963 0.03040 0.03159 0.03709 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06535 0.06881 Eigenvalues --- 0.07490 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08442 0.08792 0.09273 0.10145 0.10584 Eigenvalues --- 0.11747 0.12150 0.12701 0.15073 0.16000 Eigenvalues --- 0.16846 0.18526 0.21793 0.24098 0.24227 Eigenvalues --- 0.25538 0.25926 0.27387 0.28064 0.28675 Eigenvalues --- 0.30299 0.32834 0.32904 0.33022 0.33157 Eigenvalues --- 0.33196 0.33213 0.33380 0.33385 0.33901 Eigenvalues --- 0.34227 0.35737 0.35931 0.36215 0.37024 Eigenvalues --- 0.39097 0.39553 0.52351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55077590D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35193 -0.40493 0.04023 0.01282 -0.00005 Iteration 1 RMS(Cart)= 0.00072126 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R5 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R7 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R8 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R9 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R10 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R15 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R17 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R18 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R19 2.69278 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R22 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R23 2.07837 -0.00006 -0.00015 -0.00001 -0.00015 2.07821 R24 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R25 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A5 1.88931 0.00001 0.00010 0.00008 0.00018 1.88948 A6 1.89986 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A7 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A8 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A9 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A10 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A11 1.88932 0.00001 0.00009 0.00007 0.00017 1.88949 A12 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A13 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A14 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A15 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A20 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90631 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00000 -0.00010 1.86459 A23 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A26 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A27 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A28 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A29 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A32 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A33 1.98574 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A34 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A35 1.83096 0.00003 0.00007 0.00019 0.00027 1.83123 A36 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A37 1.91144 0.00001 0.00000 0.00003 0.00002 1.91146 A38 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A39 1.98577 -0.00002 -0.00035 -0.00010 -0.00044 1.98532 A40 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00002 0.00014 1.87229 A43 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A44 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A45 1.89926 -0.00002 0.00004 -0.00026 -0.00021 1.89905 A46 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A47 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A48 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A49 1.89805 -0.00004 0.00027 -0.00014 0.00013 1.89818 A50 1.89804 -0.00005 0.00027 -0.00014 0.00013 1.89818 D1 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D2 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D3 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D4 0.01544 0.00000 -0.00017 0.00003 -0.00015 0.01529 D5 -2.13428 0.00001 -0.00027 0.00001 -0.00025 -2.13453 D6 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D7 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D8 3.14093 0.00000 -0.00019 -0.00002 -0.00022 3.14072 D9 -3.14093 0.00000 0.00020 0.00002 0.00021 -3.14071 D10 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D11 -3.07834 0.00000 -0.00002 0.00007 0.00004 -3.07829 D12 1.16816 0.00000 0.00014 -0.00004 0.00010 1.16826 D13 -0.95475 -0.00001 0.00006 -0.00003 0.00003 -0.95472 D14 1.03919 0.00000 -0.00015 0.00012 -0.00003 1.03916 D15 -0.99750 0.00000 0.00002 0.00002 0.00004 -0.99747 D16 -3.12041 -0.00001 -0.00007 0.00003 -0.00004 -3.12045 D17 -1.04186 -0.00001 -0.00013 0.00000 -0.00012 -1.04199 D18 -3.07855 -0.00001 0.00004 -0.00010 -0.00006 -3.07862 D19 1.08172 -0.00002 -0.00005 -0.00009 -0.00014 1.08158 D20 0.94592 0.00002 0.00015 0.00017 0.00032 0.94624 D21 3.09402 0.00001 0.00019 0.00007 0.00026 3.09429 D22 -1.09656 0.00000 0.00027 -0.00003 0.00024 -1.09632 D23 3.10405 0.00000 0.00006 -0.00005 0.00000 3.10405 D24 -1.03104 -0.00001 0.00010 -0.00015 -0.00005 -1.03109 D25 1.06156 -0.00002 0.00018 -0.00026 -0.00007 1.06149 D26 -1.08344 0.00000 0.00007 0.00007 0.00014 -1.08330 D27 1.06466 -0.00001 0.00011 -0.00003 0.00009 1.06474 D28 -3.12592 -0.00002 0.00019 -0.00013 0.00006 -3.12586 D29 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D30 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D31 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D32 2.13429 -0.00001 0.00026 -0.00002 0.00025 2.13454 D33 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D34 -2.14416 0.00001 0.00033 0.00013 0.00047 -2.14369 D35 0.95468 0.00001 -0.00005 0.00005 0.00001 0.95469 D36 3.07826 0.00000 0.00003 -0.00004 -0.00001 3.07826 D37 -1.16824 0.00000 -0.00013 0.00007 -0.00007 -1.16830 D38 3.12035 0.00001 0.00008 -0.00001 0.00007 3.12042 D39 -1.03926 0.00000 0.00016 -0.00010 0.00006 -1.03920 D40 0.99743 0.00000 -0.00001 0.00001 0.00000 0.99743 D41 -1.08178 0.00002 0.00005 0.00011 0.00016 -1.08161 D42 1.04180 0.00001 0.00013 0.00002 0.00015 1.04195 D43 3.07849 0.00001 -0.00003 0.00012 0.00009 3.07858 D44 -0.94600 -0.00002 -0.00013 -0.00014 -0.00027 -0.94627 D45 -3.09410 -0.00001 -0.00016 -0.00005 -0.00021 -3.09431 D46 1.09647 0.00000 -0.00025 0.00006 -0.00018 1.09629 D47 -3.10411 0.00000 -0.00004 0.00008 0.00004 -3.10407 D48 1.03098 0.00001 -0.00008 0.00017 0.00009 1.03107 D49 -1.06164 0.00002 -0.00016 0.00028 0.00012 -1.06151 D50 1.08338 0.00000 -0.00005 -0.00005 -0.00009 1.08328 D51 -1.06473 0.00001 -0.00009 0.00005 -0.00004 -1.06476 D52 3.12584 0.00002 -0.00017 0.00016 -0.00001 3.12584 D53 0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00002 D54 -2.10970 0.00001 -0.00001 -0.00001 -0.00002 -2.10972 D55 2.10435 0.00001 0.00001 0.00007 0.00008 2.10443 D56 2.10981 -0.00001 0.00000 -0.00003 -0.00003 2.10978 D57 0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00003 D58 -2.06907 0.00000 0.00001 0.00005 0.00007 -2.06901 D59 -2.10424 -0.00001 -0.00002 -0.00011 -0.00013 -2.10437 D60 2.06920 0.00000 -0.00003 -0.00010 -0.00013 2.06907 D61 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00004 D62 0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00002 D63 -2.12036 0.00000 -0.00016 0.00004 -0.00013 -2.12049 D64 2.13772 -0.00001 -0.00039 -0.00001 -0.00039 2.13732 D65 2.12048 0.00000 0.00012 -0.00008 0.00004 2.12053 D66 0.00007 0.00000 -0.00003 -0.00002 -0.00005 0.00002 D67 -2.02504 -0.00001 -0.00025 -0.00007 -0.00032 -2.02535 D68 -2.13758 0.00001 0.00034 -0.00004 0.00030 -2.13728 D69 2.02519 0.00001 0.00019 0.00002 0.00021 2.02540 D70 0.00008 0.00000 -0.00003 -0.00003 -0.00006 0.00002 D71 -1.86247 -0.00002 -0.00082 -0.00089 -0.00170 -1.86417 D72 0.22622 -0.00001 -0.00096 -0.00077 -0.00174 0.22449 D73 2.30767 -0.00001 -0.00089 -0.00078 -0.00167 2.30600 D74 1.86234 0.00002 0.00087 0.00093 0.00179 1.86414 D75 -0.22636 0.00001 0.00101 0.00082 0.00183 -0.22453 D76 -2.30780 0.00001 0.00094 0.00083 0.00177 -2.30603 D77 -2.43692 0.00001 0.00159 0.00145 0.00305 -2.43387 D78 1.73467 0.00002 0.00125 0.00184 0.00309 1.73777 D79 -0.37779 0.00001 0.00169 0.00126 0.00295 -0.37484 D80 2.43698 -0.00001 -0.00162 -0.00148 -0.00309 2.43389 D81 -1.73461 -0.00003 -0.00127 -0.00187 -0.00314 -1.73775 D82 0.37785 -0.00001 -0.00171 -0.00128 -0.00299 0.37486 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005555 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.117600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757601 0.672939 0.008497 2 6 0 -3.862661 1.299139 -1.362643 3 6 0 -3.863175 -1.289971 -1.364526 4 6 0 -3.757870 -0.665810 0.007523 5 1 0 -3.687848 1.280661 0.906615 6 1 0 -3.843480 2.392358 -1.327785 7 1 0 -3.844430 -2.383248 -1.331259 8 1 0 -3.688362 -1.274866 0.904756 9 6 0 -5.168732 0.783322 -2.035845 10 1 0 -5.233465 1.174631 -3.059114 11 1 0 -6.033411 1.174832 -1.491616 12 6 0 -5.169031 -0.772656 -2.036995 13 1 0 -5.233881 -1.162427 -3.060844 14 1 0 -6.033879 -1.164640 -1.493376 15 6 0 -2.695117 -0.771913 -2.240679 16 6 0 -2.694818 0.781893 -2.239560 17 6 0 -0.786257 0.003880 -1.202201 18 1 0 -2.790766 -1.182067 -3.253673 19 1 0 -2.790330 1.193542 -3.251961 20 1 0 0.272922 0.003874 -1.486834 21 1 0 -0.882807 0.003123 -0.106703 22 8 0 -1.406769 -1.139433 -1.755263 23 8 0 -1.406318 1.148217 -1.753647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397782 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.179318 1.093943 3.682565 3.338078 2.500527 7 H 3.338077 3.682565 1.093943 2.179317 4.296140 8 H 2.145231 3.434673 2.276056 1.086650 2.555528 9 C 2.486525 1.557269 2.540412 2.875041 3.331430 10 H 3.440946 2.184633 3.289922 3.868962 4.257603 11 H 2.771560 2.178127 3.286538 3.288383 3.356244 12 C 2.875050 2.540410 1.557269 2.486532 3.882634 13 H 3.868956 3.289899 2.184627 3.440946 4.909137 14 H 3.288428 3.286561 2.178134 2.771596 4.152507 15 C 2.876675 2.534435 1.549319 2.488998 3.886391 16 C 2.489004 1.549318 2.534436 2.876683 3.336659 17 C 3.277547 3.341811 3.341830 3.277560 3.807427 18 H 3.875251 3.298687 2.174990 3.440525 4.917091 19 H 3.440527 2.174987 3.298673 3.875249 4.255218 20 H 4.350722 4.335457 4.335470 4.350732 4.800676 21 H 2.954042 3.483759 3.483792 2.954066 3.244561 22 O 3.452818 3.483129 2.491840 2.976476 4.259785 23 O 2.976504 2.491844 3.483149 3.452856 3.507124 6 7 8 9 10 6 H 0.000000 7 H 4.775607 0.000000 8 H 4.296141 2.500526 0.000000 9 C 2.201508 3.503909 3.882623 0.000000 10 H 2.532275 4.192064 4.909139 1.097449 0.000000 11 H 2.510977 4.180584 4.152453 1.094137 1.759820 12 C 3.503909 2.201508 3.331439 1.555979 2.200184 13 H 4.192040 2.532280 4.257611 2.200183 2.337058 14 H 4.180610 2.510971 3.356283 2.199388 2.926498 15 C 3.487796 2.178156 3.336653 2.929076 3.301830 16 C 2.178154 3.487798 3.886401 2.482287 2.696413 17 C 3.881650 3.881682 3.807449 4.528639 4.959480 18 H 4.194492 2.499743 4.255211 3.316712 3.399803 19 H 2.499747 4.194478 4.917092 2.702594 2.450808 20 H 4.761819 4.761842 4.800693 5.524541 5.844916 21 H 3.995631 3.995687 3.244603 4.764394 5.386779 22 O 4.312058 2.769303 3.507094 4.234156 4.658167 23 O 2.769296 4.312081 4.259832 3.790586 4.043760 11 12 13 14 15 11 H 0.000000 12 C 2.199387 0.000000 13 H 2.926518 1.097449 0.000000 14 H 2.339473 1.094137 1.759818 0.000000 15 C 3.936384 2.482285 2.696386 3.443840 0.000000 16 C 3.443838 2.929059 3.301776 3.936383 1.553806 17 C 5.384005 4.528642 4.959454 5.384028 2.307387 18 H 4.378877 2.702604 2.450791 3.690086 1.097057 19 H 3.690087 3.316670 3.399714 4.378842 2.212413 20 H 6.414125 5.524539 5.844882 6.414142 3.159016 21 H 5.460733 4.764407 5.386771 5.460777 2.904995 22 O 5.179879 3.790582 4.043742 4.634584 1.424969 23 O 4.634583 4.234153 4.658119 5.179901 2.363282 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 2.212413 3.103718 0.000000 19 H 1.097056 3.103726 2.375610 0.000000 20 H 3.159018 1.096758 3.730196 3.730214 0.000000 21 H 2.904986 1.099744 3.866316 3.866314 1.800131 22 O 2.363283 1.413534 2.040220 3.097921 2.049529 23 O 1.424969 1.413533 3.097902 2.040217 2.049527 21 22 23 21 H 0.000000 22 O 2.073095 0.000000 23 O 2.073096 2.287651 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 -0.632212 0.669351 1.479912 2 6 0 -0.731366 1.294554 0.107877 3 6 0 -0.731383 -1.294557 0.107838 4 6 0 -0.632224 -0.669398 1.479891 5 1 0 -0.566520 1.277726 2.377894 6 1 0 -0.712545 2.387801 0.142040 7 1 0 -0.712577 -2.387806 0.141967 8 1 0 -0.566544 -1.277802 2.377855 9 6 0 -2.034369 0.778007 -0.570687 10 1 0 -2.094681 1.168575 -1.594510 11 1 0 -2.901505 1.169739 -0.030541 12 6 0 -2.034370 -0.777972 -0.570729 13 1 0 -2.094647 -1.168484 -1.594575 14 1 0 -2.901524 -1.169734 -0.030635 15 6 0 0.440415 -0.776899 -0.763544 16 6 0 0.440416 0.776908 -0.763532 17 6 0 2.344548 0.000000 0.282756 18 1 0 0.349294 -1.187793 -1.776656 19 1 0 0.349275 1.187817 -1.776636 20 1 0 3.404968 -0.000005 0.002778 21 1 0 2.243187 0.000005 1.377819 22 8 0 1.726687 -1.143826 -0.272211 23 8 0 1.726700 1.143825 -0.272225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406872 1.1622974 1.0592407 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 674.9066076628 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_B3LYP1stproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000088 -0.000003 Ang= 0.01 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) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.57D-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 0.000001416 -0.000043525 0.000020955 2 6 0.000002148 0.000024234 -0.000058133 3 6 0.000002342 -0.000023918 -0.000058698 4 6 0.000001030 0.000043699 0.000021255 5 1 0.000001125 0.000010923 0.000005466 6 1 0.000002289 -0.000015201 0.000005286 7 1 0.000002385 0.000015119 0.000005255 8 1 0.000001201 -0.000010964 0.000005474 9 6 -0.000011585 0.000031816 0.000011330 10 1 0.000003177 -0.000002585 0.000004415 11 1 0.000009609 -0.000003198 -0.000003847 12 6 -0.000011475 -0.000032032 0.000010815 13 1 0.000002932 0.000002729 0.000004492 14 1 0.000009827 0.000003220 -0.000003385 15 6 -0.000055657 0.000081907 -0.000013977 16 6 -0.000055635 -0.000082109 -0.000014555 17 6 -0.000005097 -0.000000235 -0.000061772 18 1 -0.000008431 0.000006884 0.000005067 19 1 -0.000008349 -0.000006919 0.000005026 20 1 0.000015939 -0.000000061 0.000024649 21 1 0.000010271 0.000000082 -0.000002443 22 8 0.000045413 0.000012107 0.000043514 23 8 0.000045124 -0.000011972 0.000043811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082109 RMS 0.000026847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066661 RMS 0.000011579 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.02D-07 DEPred=-3.12D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01163 0.01620 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06535 0.06873 Eigenvalues --- 0.07561 0.07568 0.07741 0.07960 0.08391 Eigenvalues --- 0.08444 0.08785 0.09672 0.10147 0.10451 Eigenvalues --- 0.11750 0.12153 0.12471 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20202 0.24227 0.24777 Eigenvalues --- 0.25538 0.25810 0.27424 0.28064 0.28587 Eigenvalues --- 0.30129 0.32891 0.32904 0.33022 0.33196 Eigenvalues --- 0.33197 0.33231 0.33339 0.33380 0.33903 Eigenvalues --- 0.34500 0.35091 0.35939 0.36215 0.36341 Eigenvalues --- 0.39103 0.39363 0.51263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.16726192D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12781 -0.02989 -0.18638 0.08267 0.00580 Iteration 1 RMS(Cart)= 0.00014524 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R5 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R9 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R10 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R14 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R17 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R18 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R23 2.07821 0.00000 -0.00010 0.00009 -0.00001 2.07820 R24 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R25 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 A1 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A5 1.88948 0.00000 0.00000 0.00001 0.00001 1.88949 A6 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A7 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A8 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A9 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A10 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A11 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A12 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A13 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A14 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A15 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A20 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A25 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A27 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A28 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A29 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A32 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A33 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A34 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A35 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A36 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A44 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A45 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A49 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D2 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D3 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D4 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D5 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D6 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D9 -3.14071 0.00000 0.00008 -0.00006 0.00002 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.07829 0.00000 -0.00004 0.00004 0.00000 -3.07829 D12 1.16826 0.00000 0.00000 0.00000 0.00000 1.16826 D13 -0.95472 -0.00001 -0.00005 0.00002 -0.00003 -0.95476 D14 1.03916 0.00000 -0.00001 0.00005 0.00004 1.03920 D15 -0.99747 0.00000 0.00002 0.00001 0.00003 -0.99744 D16 -3.12045 0.00000 -0.00003 0.00002 0.00000 -3.12045 D17 -1.04199 0.00000 -0.00003 -0.00002 -0.00005 -1.04204 D18 -3.07862 0.00000 0.00000 -0.00006 -0.00006 -3.07867 D19 1.08158 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D20 0.94624 0.00000 0.00005 0.00001 0.00006 0.94630 D21 3.09429 0.00000 -0.00002 0.00003 0.00002 3.09430 D22 -1.09632 0.00000 -0.00003 0.00005 0.00002 -1.09629 D23 3.10405 0.00000 0.00000 -0.00005 -0.00005 3.10400 D24 -1.03109 0.00000 -0.00007 -0.00002 -0.00009 -1.03119 D25 1.06149 0.00000 -0.00008 0.00000 -0.00009 1.06140 D26 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D27 1.06474 0.00000 -0.00004 0.00005 0.00001 1.06475 D28 -3.12586 0.00000 -0.00005 0.00006 0.00002 -3.12584 D29 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D30 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D31 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D32 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D33 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D34 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D35 0.95469 0.00001 0.00006 0.00000 0.00005 0.95474 D36 3.07826 0.00000 0.00004 -0.00003 0.00002 3.07827 D37 -1.16830 0.00000 0.00001 0.00002 0.00003 -1.16827 D38 3.12042 0.00000 0.00003 -0.00001 0.00002 3.12044 D39 -1.03920 0.00000 0.00002 -0.00004 -0.00002 -1.03921 D40 0.99743 0.00000 -0.00001 0.00001 -0.00001 0.99742 D41 -1.08161 0.00001 0.00005 0.00005 0.00010 -1.08151 D42 1.04195 0.00000 0.00004 0.00003 0.00007 1.04202 D43 3.07858 0.00000 0.00001 0.00007 0.00008 3.07866 D44 -0.94627 0.00000 -0.00004 0.00000 -0.00004 -0.94631 D45 -3.09431 0.00000 0.00002 -0.00002 0.00000 -3.09431 D46 1.09629 0.00000 0.00004 -0.00004 0.00000 1.09628 D47 -3.10407 0.00000 0.00001 0.00006 0.00007 -3.10401 D48 1.03107 0.00000 0.00007 0.00003 0.00011 1.03118 D49 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D50 1.08328 0.00000 -0.00002 -0.00001 -0.00004 1.08324 D51 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D52 3.12584 0.00000 0.00006 -0.00006 0.00000 3.12584 D53 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D54 -2.10972 0.00000 0.00003 -0.00001 0.00002 -2.10970 D55 2.10443 0.00000 0.00004 -0.00004 -0.00001 2.10442 D56 2.10978 0.00000 -0.00004 -0.00001 -0.00006 2.10972 D57 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D58 -2.06901 0.00000 0.00000 -0.00005 -0.00005 -2.06905 D59 -2.10437 0.00000 -0.00005 0.00002 -0.00003 -2.10440 D60 2.06907 0.00000 -0.00002 0.00002 0.00001 2.06908 D61 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 -2.12049 0.00000 0.00003 -0.00001 0.00002 -2.12047 D64 2.13732 0.00000 0.00003 -0.00011 -0.00008 2.13725 D65 2.12053 0.00000 -0.00004 -0.00001 -0.00005 2.12048 D66 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D67 -2.02535 0.00000 0.00000 -0.00011 -0.00011 -2.02546 D68 -2.13728 0.00000 -0.00004 0.00009 0.00005 -2.13723 D69 2.02540 0.00000 -0.00001 0.00009 0.00008 2.02548 D70 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D71 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D72 0.22449 0.00000 -0.00024 -0.00015 -0.00039 0.22409 D73 2.30600 -0.00001 -0.00028 -0.00010 -0.00038 2.30561 D74 1.86414 0.00001 0.00031 0.00015 0.00046 1.86460 D75 -0.22453 0.00000 0.00025 0.00017 0.00042 -0.22411 D76 -2.30603 0.00001 0.00030 0.00011 0.00041 -2.30563 D77 -2.43387 -0.00001 0.00035 0.00007 0.00042 -2.43345 D78 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D79 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D80 2.43389 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D81 -1.73775 0.00000 -0.00030 -0.00029 -0.00058 -1.73833 D82 0.37486 -0.00001 -0.00043 -0.00027 -0.00070 0.37416 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.954682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5573 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R19 R(15,22) 1.425 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R21 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R22 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0997 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.5825 -DE/DX = 0.0 ! ! A5 A(1,2,9) 108.2595 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.8347 -DE/DX = 0.0 ! ! A7 A(6,2,9) 111.0691 -DE/DX = 0.0 ! ! A8 A(6,2,16) 109.7826 -DE/DX = 0.0 ! ! A9 A(9,2,16) 106.0768 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.5825 -DE/DX = 0.0 ! ! A11 A(4,3,12) 108.26 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.8343 -DE/DX = 0.0 ! ! A13 A(7,3,12) 111.0691 -DE/DX = 0.0 ! ! A14 A(7,3,15) 109.7826 -DE/DX = 0.0 ! ! A15 A(12,3,15) 106.0766 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,8) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,8) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.5386 -DE/DX = 0.0 ! ! A20 A(2,9,11) 109.2236 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8329 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9799 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.5382 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.2241 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.8462 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9801 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(3,15,18) 109.3556 -DE/DX = 0.0 ! ! A33 A(3,15,22) 113.7504 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9215 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.2745 -DE/DX = 0.0 ! ! A37 A(2,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(2,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0784 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.8077 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.8075 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.5274 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.0349 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7576 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.7575 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.0753 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 57.749 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -57.1266 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.8761 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -122.2997 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 179.95 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -176.3733 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 66.9365 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -54.7016 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 59.5397 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -57.1505 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -178.7886 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -59.7015 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) -176.3918 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 61.9701 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 54.2157 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 177.2895 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -62.8143 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 177.8489 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -59.0774 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 60.8189 -DE/DX = 0.0 ! ! D26 D(9,2,16,15) -62.0686 -DE/DX = 0.0 ! ! D27 D(9,2,16,19) 61.0052 -DE/DX = 0.0 ! ! D28 D(9,2,16,23) -179.0986 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 179.075 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.8761 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -57.7489 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 122.3 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -122.8246 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 54.6997 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 176.3711 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -66.9389 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 178.787 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -59.5416 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 57.1484 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) -61.9718 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) 59.6996 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) 176.3896 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -54.2172 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) -177.291 -DE/DX = 0.0 ! ! D46 D(4,3,15,22) 62.8127 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -177.8501 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) 59.0761 -DE/DX = 0.0 ! ! D49 D(7,3,15,22) -60.8203 -DE/DX = 0.0 ! ! D50 D(12,3,15,16) 62.0674 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) -61.0064 -DE/DX = 0.0 ! ! D52 D(12,3,15,22) 179.0973 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0013 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.878 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 120.5748 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.8813 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0019 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.5453 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.5714 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.5493 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0021 -DE/DX = 0.0 ! ! D62 D(3,15,16,2) 0.001 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) -121.495 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) 122.4597 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 121.4972 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0012 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -116.0441 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -122.4573 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 116.0467 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0014 -DE/DX = 0.0 ! ! D71 D(3,15,22,17) -106.8093 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 12.8622 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 132.1239 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 106.8072 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -12.8644 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -132.1261 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -139.4504 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 99.5668 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -21.477 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 139.4514 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -99.5657 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 21.4779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757601 0.672939 0.008497 2 6 0 -3.862661 1.299139 -1.362643 3 6 0 -3.863175 -1.289971 -1.364526 4 6 0 -3.757870 -0.665810 0.007523 5 1 0 -3.687848 1.280661 0.906615 6 1 0 -3.843480 2.392358 -1.327785 7 1 0 -3.844430 -2.383248 -1.331259 8 1 0 -3.688362 -1.274866 0.904756 9 6 0 -5.168732 0.783322 -2.035845 10 1 0 -5.233465 1.174631 -3.059114 11 1 0 -6.033411 1.174832 -1.491616 12 6 0 -5.169031 -0.772656 -2.036995 13 1 0 -5.233881 -1.162427 -3.060844 14 1 0 -6.033879 -1.164640 -1.493376 15 6 0 -2.695117 -0.771913 -2.240679 16 6 0 -2.694818 0.781893 -2.239560 17 6 0 -0.786257 0.003880 -1.202201 18 1 0 -2.790766 -1.182067 -3.253673 19 1 0 -2.790330 1.193542 -3.251961 20 1 0 0.272922 0.003874 -1.486834 21 1 0 -0.882807 0.003123 -0.106703 22 8 0 -1.406769 -1.139433 -1.755263 23 8 0 -1.406318 1.148217 -1.753647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397782 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.179318 1.093943 3.682565 3.338078 2.500527 7 H 3.338077 3.682565 1.093943 2.179317 4.296140 8 H 2.145231 3.434673 2.276056 1.086650 2.555528 9 C 2.486525 1.557269 2.540412 2.875041 3.331430 10 H 3.440946 2.184633 3.289922 3.868962 4.257603 11 H 2.771560 2.178127 3.286538 3.288383 3.356244 12 C 2.875050 2.540410 1.557269 2.486532 3.882634 13 H 3.868956 3.289899 2.184627 3.440946 4.909137 14 H 3.288428 3.286561 2.178134 2.771596 4.152507 15 C 2.876675 2.534435 1.549319 2.488998 3.886391 16 C 2.489004 1.549318 2.534436 2.876683 3.336659 17 C 3.277547 3.341811 3.341830 3.277560 3.807427 18 H 3.875251 3.298687 2.174990 3.440525 4.917091 19 H 3.440527 2.174987 3.298673 3.875249 4.255218 20 H 4.350722 4.335457 4.335470 4.350732 4.800676 21 H 2.954042 3.483759 3.483792 2.954066 3.244561 22 O 3.452818 3.483129 2.491840 2.976476 4.259785 23 O 2.976504 2.491844 3.483149 3.452856 3.507124 6 7 8 9 10 6 H 0.000000 7 H 4.775607 0.000000 8 H 4.296141 2.500526 0.000000 9 C 2.201508 3.503909 3.882623 0.000000 10 H 2.532275 4.192064 4.909139 1.097449 0.000000 11 H 2.510977 4.180584 4.152453 1.094137 1.759820 12 C 3.503909 2.201508 3.331439 1.555979 2.200184 13 H 4.192040 2.532280 4.257611 2.200183 2.337058 14 H 4.180610 2.510971 3.356283 2.199388 2.926498 15 C 3.487796 2.178156 3.336653 2.929076 3.301830 16 C 2.178154 3.487798 3.886401 2.482287 2.696413 17 C 3.881650 3.881682 3.807449 4.528639 4.959480 18 H 4.194492 2.499743 4.255211 3.316712 3.399803 19 H 2.499747 4.194478 4.917092 2.702594 2.450808 20 H 4.761819 4.761842 4.800693 5.524541 5.844916 21 H 3.995631 3.995687 3.244603 4.764394 5.386779 22 O 4.312058 2.769303 3.507094 4.234156 4.658167 23 O 2.769296 4.312081 4.259832 3.790586 4.043760 11 12 13 14 15 11 H 0.000000 12 C 2.199387 0.000000 13 H 2.926518 1.097449 0.000000 14 H 2.339473 1.094137 1.759818 0.000000 15 C 3.936384 2.482285 2.696386 3.443840 0.000000 16 C 3.443838 2.929059 3.301776 3.936383 1.553806 17 C 5.384005 4.528642 4.959454 5.384028 2.307387 18 H 4.378877 2.702604 2.450791 3.690086 1.097057 19 H 3.690087 3.316670 3.399714 4.378842 2.212413 20 H 6.414125 5.524539 5.844882 6.414142 3.159016 21 H 5.460733 4.764407 5.386771 5.460777 2.904995 22 O 5.179879 3.790582 4.043742 4.634584 1.424969 23 O 4.634583 4.234153 4.658119 5.179901 2.363282 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 2.212413 3.103718 0.000000 19 H 1.097056 3.103726 2.375610 0.000000 20 H 3.159018 1.096758 3.730196 3.730214 0.000000 21 H 2.904986 1.099744 3.866316 3.866314 1.800131 22 O 2.363283 1.413534 2.040220 3.097921 2.049529 23 O 1.424969 1.413533 3.097902 2.040217 2.049527 21 22 23 21 H 0.000000 22 O 2.073095 0.000000 23 O 2.073096 2.287651 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 -0.632212 0.669351 1.479912 2 6 0 -0.731366 1.294554 0.107877 3 6 0 -0.731383 -1.294557 0.107838 4 6 0 -0.632224 -0.669398 1.479891 5 1 0 -0.566520 1.277726 2.377894 6 1 0 -0.712545 2.387801 0.142040 7 1 0 -0.712577 -2.387806 0.141967 8 1 0 -0.566544 -1.277802 2.377855 9 6 0 -2.034369 0.778007 -0.570687 10 1 0 -2.094681 1.168575 -1.594510 11 1 0 -2.901505 1.169739 -0.030541 12 6 0 -2.034370 -0.777972 -0.570729 13 1 0 -2.094647 -1.168484 -1.594575 14 1 0 -2.901524 -1.169734 -0.030635 15 6 0 0.440415 -0.776899 -0.763544 16 6 0 0.440416 0.776908 -0.763532 17 6 0 2.344548 0.000000 0.282756 18 1 0 0.349294 -1.187793 -1.776656 19 1 0 0.349275 1.187817 -1.776636 20 1 0 3.404968 -0.000005 0.002778 21 1 0 2.243187 0.000005 1.377819 22 8 0 1.726687 -1.143826 -0.272211 23 8 0 1.726700 1.143825 -0.272225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406872 1.1622974 1.0592407 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.360506 -0.045469 0.664726 0.367828 -0.036686 2 C 0.360506 5.082385 0.008009 -0.045470 -0.042708 0.369219 3 C -0.045469 0.008009 5.082383 0.360505 0.005446 0.000148 4 C 0.664726 -0.045470 0.360505 4.941696 -0.047095 0.006232 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.005661 6 H -0.036686 0.369219 0.000148 0.006232 -0.005661 0.606830 7 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 0.000001 8 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 -0.000137 9 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.036562 10 H 0.005205 -0.036318 0.001133 0.000968 -0.000170 -0.001859 11 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.002562 12 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.005288 13 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000157 14 H 0.002201 0.001518 -0.025571 -0.004543 -0.000009 -0.000133 15 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.005480 16 C -0.026687 0.343218 -0.048107 -0.028432 0.002309 -0.037270 17 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000365 18 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000193 19 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 -0.003932 20 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000004 21 H 0.001423 0.002649 0.002649 0.001422 0.000313 0.000090 22 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 -0.000065 23 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 0.000432 7 8 9 10 11 12 1 C 0.006232 -0.047095 -0.029883 0.005205 -0.004543 -0.030771 2 C 0.000148 0.005446 0.327552 -0.036318 -0.025572 -0.043914 3 C 0.369219 -0.042708 -0.043914 0.001133 0.001518 0.327552 4 C -0.036686 0.367828 -0.030771 0.000968 0.002201 -0.029883 5 H -0.000137 -0.006758 0.003026 -0.000170 0.000506 -0.000116 6 H 0.000001 -0.000137 -0.036562 -0.001859 -0.002562 0.005288 7 H 0.606830 -0.005661 0.005288 -0.000157 -0.000133 -0.036562 8 H -0.005661 0.592201 -0.000116 0.000018 -0.000009 0.003026 9 C 0.005288 -0.000116 5.111681 0.360620 0.367222 0.351543 10 H -0.000157 0.000018 0.360620 0.605967 -0.036783 -0.032473 11 H -0.000133 -0.000009 0.367222 -0.036783 0.583398 -0.030269 12 C -0.036562 0.003026 0.351543 -0.032473 -0.030269 5.111681 13 H -0.001858 -0.000170 -0.032473 -0.008683 0.004279 0.360621 14 H -0.002562 0.000506 -0.030269 0.004279 -0.009863 0.367223 15 C -0.037270 0.002309 -0.016249 0.001435 0.000220 -0.033795 16 C 0.005480 0.000063 -0.033794 -0.005205 0.003783 -0.016249 17 C -0.000365 -0.000082 -0.000047 -0.000008 0.000002 -0.000047 18 H -0.003932 -0.000173 0.000491 -0.000441 0.000020 0.000160 19 H -0.000193 0.000019 0.000160 0.006535 -0.000230 0.000491 20 H -0.000004 -0.000003 0.000014 0.000000 0.000000 0.000014 21 H 0.000090 0.000313 -0.000086 -0.000003 0.000001 -0.000086 22 O 0.000432 0.000132 0.000215 0.000001 0.000001 0.002811 23 O -0.000065 -0.000027 0.002811 0.000069 -0.000061 0.000215 13 14 15 16 17 18 1 C 0.000968 0.002201 -0.028431 -0.026687 0.001171 0.000872 2 C 0.001133 0.001518 -0.048107 0.343218 0.000408 0.002838 3 C -0.036319 -0.025571 0.343219 -0.048107 0.000408 -0.064674 4 C 0.005205 -0.004543 -0.026687 -0.028432 0.001171 0.005960 5 H 0.000018 -0.000009 0.000063 0.002309 -0.000082 0.000019 6 H -0.000157 -0.000133 0.005480 -0.037270 -0.000365 -0.000193 7 H -0.001858 -0.002562 -0.037270 0.005480 -0.000365 -0.003932 8 H -0.000170 0.000506 0.002309 0.000063 -0.000082 -0.000173 9 C -0.032473 -0.030269 -0.016249 -0.033794 -0.000047 0.000491 10 H -0.008683 0.004279 0.001435 -0.005205 -0.000008 -0.000441 11 H 0.004279 -0.009863 0.000220 0.003783 0.000002 0.000020 12 C 0.360621 0.367223 -0.033795 -0.016249 -0.000047 0.000160 13 H 0.605968 -0.036783 -0.005205 0.001435 -0.000008 0.006535 14 H -0.036783 0.583397 0.003783 0.000220 0.000002 -0.000230 15 C -0.005205 0.003783 4.892630 0.331143 -0.059602 0.365725 16 C 0.001435 0.000220 0.331143 4.892629 -0.059601 -0.034798 17 C -0.000008 0.000002 -0.059602 -0.059601 4.639605 0.006308 18 H 0.006535 -0.000230 0.365725 -0.034798 0.006308 0.627301 19 H -0.000441 0.000020 -0.034798 0.365726 0.006309 -0.005568 20 H 0.000000 0.000000 0.003252 0.003253 0.364983 0.000260 21 H -0.000003 0.000001 0.001235 0.001235 0.358832 -0.000527 22 O 0.000069 -0.000061 0.246286 -0.036360 0.264797 -0.041649 23 O 0.000001 0.000001 -0.036361 0.246287 0.264798 0.002296 19 20 21 22 23 1 C 0.005960 0.000368 0.001423 -0.000935 0.005344 2 C -0.064674 -0.000444 0.002649 0.000023 -0.049861 3 C 0.002838 -0.000444 0.002649 -0.049862 0.000024 4 C 0.000872 0.000368 0.001422 0.005344 -0.000935 5 H -0.000173 -0.000003 0.000313 -0.000027 0.000132 6 H -0.003932 -0.000004 0.000090 -0.000065 0.000432 7 H -0.000193 -0.000004 0.000090 0.000432 -0.000065 8 H 0.000019 -0.000003 0.000313 0.000132 -0.000027 9 C 0.000160 0.000014 -0.000086 0.000215 0.002811 10 H 0.006535 0.000000 -0.000003 0.000001 0.000069 11 H -0.000230 0.000000 0.000001 0.000001 -0.000061 12 C 0.000491 0.000014 -0.000086 0.002811 0.000215 13 H -0.000441 0.000000 -0.000003 0.000069 0.000001 14 H 0.000020 0.000000 0.000001 -0.000061 0.000001 15 C -0.034798 0.003252 0.001235 0.246286 -0.036361 16 C 0.365726 0.003253 0.001235 -0.036360 0.246287 17 C 0.006309 0.364983 0.358832 0.264797 0.264798 18 H -0.005568 0.000260 -0.000527 -0.041649 0.002296 19 H 0.627300 0.000260 -0.000527 0.002296 -0.041649 20 H 0.000260 0.627351 -0.069858 -0.034085 -0.034085 21 H -0.000527 -0.069858 0.673620 -0.049626 -0.049625 22 O 0.002296 -0.034085 -0.049626 8.247640 -0.048661 23 O -0.041649 -0.034085 -0.049625 -0.048661 8.247636 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147984 4 C -0.113996 5 H 0.131078 6 H 0.131865 7 H 0.131865 8 H 0.131078 9 C -0.276458 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.135870 14 H 0.146875 15 C 0.129724 16 C 0.129724 17 C 0.211412 18 H 0.133402 19 H 0.133402 20 H 0.138806 21 H 0.126467 22 O -0.508717 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C -0.016118 3 C -0.016118 4 C 0.017081 9 C 0.006287 12 C 0.006286 15 C 0.263126 16 C 0.263126 17 C 0.476685 22 O -0.508717 23 O -0.508716 Electronic spatial extent (au): = 1343.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0002 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0001 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7024 YYYY= -445.6099 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= 5.4139 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -2.3190 ZZZY= -0.0001 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0002 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066076628D+02 E-N=-2.515053746209D+03 KE= 4.960199751811D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C9H12O2|SJ1815|06- Feb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine||Title Card Required||0,1|C,-3.7576011782,0.67293866 78,0.0084967066|C,-3.8626614897,1.2991385494,-1.362643066|C,-3.8631754 113,-1.2899714344,-1.3645264914|C,-3.7578702753,-0.6658096925,0.007522 77|H,-3.6878484902,1.2806609791,0.9066147267|H,-3.843480047,2.39235770 51,-1.327785097|H,-3.8444295954,-2.383247607,-1.331259101|H,-3.6883624 345,-1.2748659978,0.9047556586|C,-5.1687315891,0.7833220376,-2.0358447 808|H,-5.2334650082,1.1746309279,-3.0591144893|H,-6.0334107099,1.17483 23061,-1.4916157938|C,-5.1690308886,-0.7726563788,-2.0369946221|H,-5.2 33880701,-1.1624268453,-3.0608443658|H,-6.0338794637,-1.1646400064,-1. 4933760968|C,-2.6951167487,-0.7719130449,-2.240678607|C,-2.6948179944, 0.7818928213,-2.2395601083|C,-0.7862572459,0.0038803295,-1.20220052|H, -2.7907660438,-1.1820673063,-3.2536730714|H,-2.7903296401,1.1935421926 ,-3.2519606636|H,0.2729224663,0.003874166,-1.4868343036|H,-0.882806856 9,0.0031233856,-0.1067034238|O,-1.4067694243,-1.1394331278,-1.75526309 53|O,-1.4063180401,1.148217263,-1.7536473848||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.5857096|RMSD=5.697e-009|RMSF=2.685e-005|Dipole=-0.6 590063,0.0001063,0.0375709|Quadrupole=-0.6953931,-1.3340858,2.0294789, -0.0011576,1.46085,-0.0026475|PG=C01 [X(C9H12O2)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 6 minutes 49.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:43:14 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_B3LYP1stproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7576011782,0.6729386678,0.0084967066 C,0,-3.8626614897,1.2991385494,-1.362643066 C,0,-3.8631754113,-1.2899714344,-1.3645264914 C,0,-3.7578702753,-0.6658096925,0.00752277 H,0,-3.6878484902,1.2806609791,0.9066147267 H,0,-3.843480047,2.3923577051,-1.327785097 H,0,-3.8444295954,-2.383247607,-1.331259101 H,0,-3.6883624345,-1.2748659978,0.9047556586 C,0,-5.1687315891,0.7833220376,-2.0358447808 H,0,-5.2334650082,1.1746309279,-3.0591144893 H,0,-6.0334107099,1.1748323061,-1.4916157938 C,0,-5.1690308886,-0.7726563788,-2.0369946221 H,0,-5.233880701,-1.1624268453,-3.0608443658 H,0,-6.0338794637,-1.1646400064,-1.4933760968 C,0,-2.6951167487,-0.7719130449,-2.240678607 C,0,-2.6948179944,0.7818928213,-2.2395601083 C,0,-0.7862572459,0.0038803295,-1.20220052 H,0,-2.7907660438,-1.1820673063,-3.2536730714 H,0,-2.7903296401,1.1935421926,-3.2519606636 H,0,0.2729224663,0.003874166,-1.4868343036 H,0,-0.8828068569,0.0031233856,-0.1067034238 O,0,-1.4067694243,-1.1394331278,-1.7552630953 O,0,-1.4063180401,1.148217263,-1.7536473848 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5573 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5573 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.425 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0997 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4135 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4135 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 112.5825 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 108.2595 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.8347 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 111.0691 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 109.7826 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 106.0768 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 112.5825 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 108.26 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.8343 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 111.0691 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 109.7826 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 106.0766 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.5386 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 109.2236 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.3727 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8329 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8463 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9799 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.5382 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.2241 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.8462 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9801 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.5188 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 109.3556 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 113.7504 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9215 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 107.2745 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.0784 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.8077 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.8075 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 110.5274 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 108.0349 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7576 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 108.7575 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.0753 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 57.749 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -57.1266 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.8761 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -122.2997 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 122.8248 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 179.95 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9497 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -176.3733 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 66.9365 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -54.7016 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 59.5397 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -57.1505 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -178.7886 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -59.7015 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) -176.3918 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 61.9701 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 54.2157 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 177.2895 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -62.8143 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) 177.8489 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -59.0774 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 60.8189 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,15) -62.0686 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,19) 61.0052 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,23) -179.0986 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.075 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.8761 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -57.7489 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 122.3 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 57.1265 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -122.8246 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 54.6997 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 176.3711 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -66.9389 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 178.787 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -59.5416 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 57.1484 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) -61.9718 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) 59.6996 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) 176.3896 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -54.2172 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) -177.291 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,22) 62.8127 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -177.8501 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) 59.0761 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,22) -60.8203 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,16) 62.0674 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) -61.0064 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,22) 179.0973 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) 0.0013 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -120.878 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 120.5748 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 120.8813 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0019 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -118.5453 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -120.5714 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 118.5493 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0021 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,2) 0.001 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) -121.495 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) 122.4597 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 121.4972 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0012 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -116.0441 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -122.4573 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 116.0467 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0014 calculate D2E/DX2 analytically ! ! D71 D(3,15,22,17) -106.8093 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 12.8622 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 132.1239 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 106.8072 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -12.8644 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -132.1261 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -139.4504 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 99.5668 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -21.477 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 139.4514 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -99.5657 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 21.4779 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757601 0.672939 0.008497 2 6 0 -3.862661 1.299139 -1.362643 3 6 0 -3.863175 -1.289971 -1.364526 4 6 0 -3.757870 -0.665810 0.007523 5 1 0 -3.687848 1.280661 0.906615 6 1 0 -3.843480 2.392358 -1.327785 7 1 0 -3.844430 -2.383248 -1.331259 8 1 0 -3.688362 -1.274866 0.904756 9 6 0 -5.168732 0.783322 -2.035845 10 1 0 -5.233465 1.174631 -3.059114 11 1 0 -6.033411 1.174832 -1.491616 12 6 0 -5.169031 -0.772656 -2.036995 13 1 0 -5.233881 -1.162427 -3.060844 14 1 0 -6.033879 -1.164640 -1.493376 15 6 0 -2.695117 -0.771913 -2.240679 16 6 0 -2.694818 0.781893 -2.239560 17 6 0 -0.786257 0.003880 -1.202201 18 1 0 -2.790766 -1.182067 -3.253673 19 1 0 -2.790330 1.193542 -3.251961 20 1 0 0.272922 0.003874 -1.486834 21 1 0 -0.882807 0.003123 -0.106703 22 8 0 -1.406769 -1.139433 -1.755263 23 8 0 -1.406318 1.148217 -1.753647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397782 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.179318 1.093943 3.682565 3.338078 2.500527 7 H 3.338077 3.682565 1.093943 2.179317 4.296140 8 H 2.145231 3.434673 2.276056 1.086650 2.555528 9 C 2.486525 1.557269 2.540412 2.875041 3.331430 10 H 3.440946 2.184633 3.289922 3.868962 4.257603 11 H 2.771560 2.178127 3.286538 3.288383 3.356244 12 C 2.875050 2.540410 1.557269 2.486532 3.882634 13 H 3.868956 3.289899 2.184627 3.440946 4.909137 14 H 3.288428 3.286561 2.178134 2.771596 4.152507 15 C 2.876675 2.534435 1.549319 2.488998 3.886391 16 C 2.489004 1.549318 2.534436 2.876683 3.336659 17 C 3.277547 3.341811 3.341830 3.277560 3.807427 18 H 3.875251 3.298687 2.174990 3.440525 4.917091 19 H 3.440527 2.174987 3.298673 3.875249 4.255218 20 H 4.350722 4.335457 4.335470 4.350732 4.800676 21 H 2.954042 3.483759 3.483792 2.954066 3.244561 22 O 3.452818 3.483129 2.491840 2.976476 4.259785 23 O 2.976504 2.491844 3.483149 3.452856 3.507124 6 7 8 9 10 6 H 0.000000 7 H 4.775607 0.000000 8 H 4.296141 2.500526 0.000000 9 C 2.201508 3.503909 3.882623 0.000000 10 H 2.532275 4.192064 4.909139 1.097449 0.000000 11 H 2.510977 4.180584 4.152453 1.094137 1.759820 12 C 3.503909 2.201508 3.331439 1.555979 2.200184 13 H 4.192040 2.532280 4.257611 2.200183 2.337058 14 H 4.180610 2.510971 3.356283 2.199388 2.926498 15 C 3.487796 2.178156 3.336653 2.929076 3.301830 16 C 2.178154 3.487798 3.886401 2.482287 2.696413 17 C 3.881650 3.881682 3.807449 4.528639 4.959480 18 H 4.194492 2.499743 4.255211 3.316712 3.399803 19 H 2.499747 4.194478 4.917092 2.702594 2.450808 20 H 4.761819 4.761842 4.800693 5.524541 5.844916 21 H 3.995631 3.995687 3.244603 4.764394 5.386779 22 O 4.312058 2.769303 3.507094 4.234156 4.658167 23 O 2.769296 4.312081 4.259832 3.790586 4.043760 11 12 13 14 15 11 H 0.000000 12 C 2.199387 0.000000 13 H 2.926518 1.097449 0.000000 14 H 2.339473 1.094137 1.759818 0.000000 15 C 3.936384 2.482285 2.696386 3.443840 0.000000 16 C 3.443838 2.929059 3.301776 3.936383 1.553806 17 C 5.384005 4.528642 4.959454 5.384028 2.307387 18 H 4.378877 2.702604 2.450791 3.690086 1.097057 19 H 3.690087 3.316670 3.399714 4.378842 2.212413 20 H 6.414125 5.524539 5.844882 6.414142 3.159016 21 H 5.460733 4.764407 5.386771 5.460777 2.904995 22 O 5.179879 3.790582 4.043742 4.634584 1.424969 23 O 4.634583 4.234153 4.658119 5.179901 2.363282 16 17 18 19 20 16 C 0.000000 17 C 2.307384 0.000000 18 H 2.212413 3.103718 0.000000 19 H 1.097056 3.103726 2.375610 0.000000 20 H 3.159018 1.096758 3.730196 3.730214 0.000000 21 H 2.904986 1.099744 3.866316 3.866314 1.800131 22 O 2.363283 1.413534 2.040220 3.097921 2.049529 23 O 1.424969 1.413533 3.097902 2.040217 2.049527 21 22 23 21 H 0.000000 22 O 2.073095 0.000000 23 O 2.073096 2.287651 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 -0.632212 0.669351 1.479912 2 6 0 -0.731366 1.294554 0.107877 3 6 0 -0.731383 -1.294557 0.107838 4 6 0 -0.632224 -0.669398 1.479891 5 1 0 -0.566520 1.277726 2.377894 6 1 0 -0.712545 2.387801 0.142040 7 1 0 -0.712577 -2.387806 0.141967 8 1 0 -0.566544 -1.277802 2.377855 9 6 0 -2.034369 0.778007 -0.570687 10 1 0 -2.094681 1.168575 -1.594510 11 1 0 -2.901505 1.169739 -0.030541 12 6 0 -2.034370 -0.777972 -0.570729 13 1 0 -2.094647 -1.168484 -1.594575 14 1 0 -2.901524 -1.169734 -0.030635 15 6 0 0.440415 -0.776899 -0.763544 16 6 0 0.440416 0.776908 -0.763532 17 6 0 2.344548 0.000000 0.282756 18 1 0 0.349294 -1.187793 -1.776656 19 1 0 0.349275 1.187817 -1.776636 20 1 0 3.404968 -0.000005 0.002778 21 1 0 2.243187 0.000005 1.377819 22 8 0 1.726687 -1.143826 -0.272211 23 8 0 1.726700 1.143825 -0.272225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406872 1.1622974 1.0592407 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 674.9066076628 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_B3LYP1stproduct.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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.61D-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= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-13 7.97D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941701 0.360506 -0.045469 0.664726 0.367828 -0.036686 2 C 0.360506 5.082385 0.008009 -0.045470 -0.042708 0.369219 3 C -0.045469 0.008009 5.082382 0.360505 0.005446 0.000148 4 C 0.664726 -0.045470 0.360505 4.941694 -0.047095 0.006232 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.005661 6 H -0.036686 0.369219 0.000148 0.006232 -0.005661 0.606830 7 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 0.000001 8 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 -0.000137 9 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.036562 10 H 0.005205 -0.036318 0.001133 0.000968 -0.000170 -0.001859 11 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.002562 12 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.005288 13 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000157 14 H 0.002201 0.001518 -0.025571 -0.004543 -0.000009 -0.000133 15 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.005480 16 C -0.026687 0.343218 -0.048107 -0.028432 0.002309 -0.037270 17 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000365 18 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000193 19 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 -0.003932 20 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000004 21 H 0.001423 0.002649 0.002649 0.001422 0.000313 0.000090 22 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 -0.000065 23 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 0.000432 7 8 9 10 11 12 1 C 0.006232 -0.047095 -0.029883 0.005205 -0.004543 -0.030771 2 C 0.000148 0.005446 0.327552 -0.036318 -0.025572 -0.043914 3 C 0.369219 -0.042708 -0.043914 0.001133 0.001518 0.327552 4 C -0.036686 0.367828 -0.030771 0.000968 0.002201 -0.029883 5 H -0.000137 -0.006758 0.003026 -0.000170 0.000506 -0.000116 6 H 0.000001 -0.000137 -0.036562 -0.001859 -0.002562 0.005288 7 H 0.606830 -0.005661 0.005288 -0.000157 -0.000133 -0.036562 8 H -0.005661 0.592201 -0.000116 0.000018 -0.000009 0.003026 9 C 0.005288 -0.000116 5.111681 0.360620 0.367222 0.351543 10 H -0.000157 0.000018 0.360620 0.605967 -0.036783 -0.032473 11 H -0.000133 -0.000009 0.367222 -0.036783 0.583398 -0.030269 12 C -0.036562 0.003026 0.351543 -0.032473 -0.030269 5.111681 13 H -0.001858 -0.000170 -0.032473 -0.008683 0.004279 0.360621 14 H -0.002562 0.000506 -0.030269 0.004279 -0.009863 0.367223 15 C -0.037270 0.002309 -0.016249 0.001435 0.000220 -0.033795 16 C 0.005480 0.000063 -0.033794 -0.005205 0.003783 -0.016249 17 C -0.000365 -0.000082 -0.000047 -0.000008 0.000002 -0.000047 18 H -0.003932 -0.000173 0.000491 -0.000441 0.000020 0.000160 19 H -0.000193 0.000019 0.000160 0.006535 -0.000230 0.000491 20 H -0.000004 -0.000003 0.000014 0.000000 0.000000 0.000014 21 H 0.000090 0.000313 -0.000086 -0.000003 0.000001 -0.000086 22 O 0.000432 0.000132 0.000215 0.000001 0.000001 0.002811 23 O -0.000065 -0.000027 0.002811 0.000069 -0.000061 0.000215 13 14 15 16 17 18 1 C 0.000968 0.002201 -0.028431 -0.026687 0.001171 0.000872 2 C 0.001133 0.001518 -0.048107 0.343218 0.000408 0.002838 3 C -0.036319 -0.025571 0.343219 -0.048107 0.000408 -0.064674 4 C 0.005205 -0.004543 -0.026687 -0.028432 0.001171 0.005960 5 H 0.000018 -0.000009 0.000063 0.002309 -0.000082 0.000019 6 H -0.000157 -0.000133 0.005480 -0.037270 -0.000365 -0.000193 7 H -0.001858 -0.002562 -0.037270 0.005480 -0.000365 -0.003932 8 H -0.000170 0.000506 0.002309 0.000063 -0.000082 -0.000173 9 C -0.032473 -0.030269 -0.016249 -0.033794 -0.000047 0.000491 10 H -0.008683 0.004279 0.001435 -0.005205 -0.000008 -0.000441 11 H 0.004279 -0.009863 0.000220 0.003783 0.000002 0.000020 12 C 0.360621 0.367223 -0.033795 -0.016249 -0.000047 0.000160 13 H 0.605968 -0.036783 -0.005205 0.001435 -0.000008 0.006535 14 H -0.036783 0.583397 0.003783 0.000220 0.000002 -0.000230 15 C -0.005205 0.003783 4.892629 0.331143 -0.059602 0.365725 16 C 0.001435 0.000220 0.331143 4.892629 -0.059601 -0.034798 17 C -0.000008 0.000002 -0.059602 -0.059601 4.639605 0.006308 18 H 0.006535 -0.000230 0.365725 -0.034798 0.006308 0.627301 19 H -0.000441 0.000020 -0.034798 0.365726 0.006309 -0.005568 20 H 0.000000 0.000000 0.003252 0.003253 0.364983 0.000260 21 H -0.000003 0.000001 0.001235 0.001235 0.358832 -0.000527 22 O 0.000069 -0.000061 0.246286 -0.036360 0.264797 -0.041649 23 O 0.000001 0.000001 -0.036361 0.246287 0.264798 0.002296 19 20 21 22 23 1 C 0.005960 0.000368 0.001423 -0.000935 0.005344 2 C -0.064674 -0.000444 0.002649 0.000023 -0.049861 3 C 0.002838 -0.000444 0.002649 -0.049862 0.000024 4 C 0.000872 0.000368 0.001422 0.005344 -0.000935 5 H -0.000173 -0.000003 0.000313 -0.000027 0.000132 6 H -0.003932 -0.000004 0.000090 -0.000065 0.000432 7 H -0.000193 -0.000004 0.000090 0.000432 -0.000065 8 H 0.000019 -0.000003 0.000313 0.000132 -0.000027 9 C 0.000160 0.000014 -0.000086 0.000215 0.002811 10 H 0.006535 0.000000 -0.000003 0.000001 0.000069 11 H -0.000230 0.000000 0.000001 0.000001 -0.000061 12 C 0.000491 0.000014 -0.000086 0.002811 0.000215 13 H -0.000441 0.000000 -0.000003 0.000069 0.000001 14 H 0.000020 0.000000 0.000001 -0.000061 0.000001 15 C -0.034798 0.003252 0.001235 0.246286 -0.036361 16 C 0.365726 0.003253 0.001235 -0.036360 0.246287 17 C 0.006309 0.364983 0.358832 0.264797 0.264798 18 H -0.005568 0.000260 -0.000527 -0.041649 0.002296 19 H 0.627299 0.000260 -0.000527 0.002296 -0.041649 20 H 0.000260 0.627351 -0.069858 -0.034085 -0.034085 21 H -0.000527 -0.069858 0.673620 -0.049626 -0.049625 22 O 0.002296 -0.034085 -0.049626 8.247640 -0.048661 23 O -0.041649 -0.034085 -0.049625 -0.048661 8.247637 Mulliken charges: 1 1 C -0.114001 2 C -0.147984 3 C -0.147983 4 C -0.113994 5 H 0.131078 6 H 0.131865 7 H 0.131865 8 H 0.131078 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.135870 14 H 0.146875 15 C 0.129724 16 C 0.129724 17 C 0.211413 18 H 0.133402 19 H 0.133402 20 H 0.138806 21 H 0.126467 22 O -0.508717 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017077 2 C -0.016118 3 C -0.016118 4 C 0.017083 9 C 0.006286 12 C 0.006286 15 C 0.263126 16 C 0.263126 17 C 0.476685 22 O -0.508717 23 O -0.508716 APT charges: 1 1 C -0.035103 2 C 0.049083 3 C 0.049086 4 C -0.035099 5 H 0.011831 6 H -0.043182 7 H -0.043183 8 H 0.011830 9 C 0.091032 10 H -0.042335 11 H -0.040329 12 C 0.091033 13 H -0.042335 14 H -0.040329 15 C 0.434933 16 C 0.434934 17 C 0.839482 18 H -0.070863 19 H -0.070860 20 H -0.079991 21 H -0.093062 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023272 2 C 0.005900 3 C 0.005903 4 C -0.023269 9 C 0.008369 12 C 0.008369 15 C 0.364071 16 C 0.364074 17 C 0.666429 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0002 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7024 YYYY= -445.6099 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= 5.4139 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -2.3190 ZZZY= -0.0001 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066076628D+02 E-N=-2.515053745839D+03 KE= 4.960199754475D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 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 --- -5.8829 0.0004 0.0007 0.0007 8.7564 9.7014 Low frequencies --- 82.0108 179.8726 221.6560 Diagonal vibrational polarizability: 11.8385514 3.6653190 7.4609251 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 -- 82.0106 179.8679 221.6556 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1520 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 2 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 3 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 0.04 4 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 5 1 0.10 -0.17 0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 6 1 0.12 -0.04 0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 7 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 8 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 9 6 0.00 0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 10 1 -0.10 0.22 0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 11 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 -0.19 0.42 12 6 0.00 0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 13 1 0.10 0.22 -0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 14 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 15 6 0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 16 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 17 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 18 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 19 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 20 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 21 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 22 8 -0.04 0.03 0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 23 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 4 5 6 A A A Frequencies -- 223.0789 340.8102 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9134 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 6 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 7 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 8 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 9 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 10 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 11 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 12 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 13 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 14 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 15 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 17 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 18 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 20 1 -0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 -0.02 21 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 22 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 23 8 -0.10 0.02 0.19 -0.21 0.04 0.10 -0.07 0.00 -0.01 7 8 9 A A A Frequencies -- 408.3576 482.8101 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 7 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 8 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 9 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 10 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 11 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 12 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 13 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 14 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 15 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 16 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 18 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 19 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 20 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 22 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 23 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9141 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 0.15 -0.07 0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 0.13 0.00 -0.03 5 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 -0.66 -0.03 0.05 6 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 0.01 0.03 0.01 7 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 0.01 -0.03 0.01 8 1 0.23 0.22 -0.10 0.38 0.09 -0.10 -0.66 0.03 0.05 9 6 0.12 0.04 0.07 0.17 -0.08 0.08 -0.07 0.01 -0.03 10 1 -0.04 -0.03 0.05 0.12 0.02 0.12 0.03 -0.01 -0.05 11 1 0.09 -0.09 0.11 0.28 0.01 0.19 -0.09 0.06 -0.11 12 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 -0.07 -0.01 -0.03 13 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 0.03 0.01 -0.05 14 1 0.09 0.09 0.11 -0.28 0.01 -0.19 -0.09 -0.06 -0.11 15 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 -0.04 0.01 0.05 16 6 -0.08 0.05 0.19 0.06 -0.09 0.06 -0.04 -0.01 0.05 17 6 0.00 0.00 -0.01 0.00 0.08 0.00 0.03 0.00 0.03 18 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 -0.02 0.05 0.03 19 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 -0.02 -0.05 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 21 1 -0.02 0.00 -0.01 0.00 0.04 0.00 0.06 0.00 0.03 22 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 0.06 -0.01 23 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 -0.06 -0.01 13 14 15 A A A Frequencies -- 744.3300 791.6758 812.5851 Red. masses -- 7.1265 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8493 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 2 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 3 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 4 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 5 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 6 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 7 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 8 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 9 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 10 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 11 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 12 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 13 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 14 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 15 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 16 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 18 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 19 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 20 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 21 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 22 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 23 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7068 859.3932 865.8220 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 -0.04 0.00 0.00 2 6 0.03 0.12 0.02 0.06 0.15 0.01 0.11 0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 0.11 -0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 -0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 0.19 -0.03 0.01 6 1 0.08 0.12 0.11 0.06 0.15 0.00 0.45 0.03 -0.01 7 1 0.08 -0.12 0.11 -0.06 0.15 0.00 0.45 -0.03 -0.01 8 1 0.04 0.02 0.12 0.12 -0.30 -0.32 0.19 0.03 0.01 9 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 -0.10 0.13 0.00 10 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 0.08 -0.06 -0.09 11 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 -0.11 0.34 -0.17 12 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 -0.10 -0.13 0.00 13 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 0.08 0.06 -0.09 14 1 0.04 0.24 0.23 0.09 -0.12 0.06 -0.11 -0.34 -0.17 15 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 0.02 0.08 0.03 16 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 0.02 -0.08 0.03 17 6 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.02 18 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 -0.02 0.17 0.00 19 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 -0.02 -0.17 0.00 20 1 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 21 1 0.05 0.00 0.01 0.00 0.01 0.00 -0.06 0.00 -0.02 22 8 0.00 0.03 0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 23 8 0.00 -0.03 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8040 971.3700 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 -0.01 0.02 0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 -0.08 0.08 -0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 7 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 8 1 0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 9 6 0.04 0.02 0.12 0.01 -0.07 0.02 0.02 0.00 0.00 10 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 11 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 0.05 12 6 -0.04 0.02 -0.12 0.01 0.07 0.02 -0.02 0.00 0.00 13 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 14 1 0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 15 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 0.01 16 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 17 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 18 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 19 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 20 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 23 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5414 999.6201 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1198 9.9724 3.6456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 -0.05 0.05 0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 0.05 0.05 -0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 0.02 -0.02 0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 1 0.08 0.05 -0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 6 1 -0.17 0.05 0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 7 1 0.17 0.05 -0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 8 1 -0.08 0.05 0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 9 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 10 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 11 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 0.22 0.14 0.17 12 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 13 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 14 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 15 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 16 6 0.11 -0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 17 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 18 1 -0.39 -0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 19 1 0.39 -0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 20 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 21 1 0.00 0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 22 8 -0.05 -0.11 -0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 23 8 0.05 -0.11 0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6207 1055.8821 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7102 7.1452 8.9829 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 2 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 -0.04 -0.05 -0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 -0.04 0.05 -0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 5 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 -0.04 0.26 -0.10 6 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 7 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 8 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 -0.04 -0.26 -0.10 9 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 0.04 0.15 0.03 10 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.06 0.05 -0.02 11 1 0.25 0.01 0.15 0.06 0.07 -0.01 0.21 0.45 0.08 12 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 0.04 -0.15 0.03 13 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.06 -0.05 -0.02 14 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 0.21 -0.45 0.08 15 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 17 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 18 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 19 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 20 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 21 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.04 0.00 0.00 22 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 23 8 0.04 0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1108.6994 1114.8396 1140.4475 Red. masses -- 6.9741 1.7387 2.7903 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0127 0.1834 165.7586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.01 -0.03 0.01 -0.01 0.00 0.00 2 6 0.06 -0.02 0.01 0.03 0.01 -0.11 0.03 0.00 0.00 3 6 -0.06 -0.02 -0.01 -0.03 0.01 0.11 0.03 0.00 0.00 4 6 0.03 0.00 -0.03 0.01 -0.03 -0.01 -0.01 0.00 0.00 5 1 0.02 0.07 -0.02 0.01 -0.18 0.11 0.02 0.03 -0.02 6 1 0.25 -0.02 -0.03 0.17 0.02 -0.44 -0.23 0.00 0.19 7 1 -0.25 -0.02 0.03 -0.17 0.02 0.44 -0.23 0.00 0.19 8 1 -0.02 0.07 0.02 -0.01 -0.18 -0.11 0.02 -0.03 -0.02 9 6 0.01 -0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 10 1 0.00 -0.05 -0.01 0.26 -0.10 0.05 -0.03 -0.02 -0.02 11 1 0.04 0.04 0.01 -0.17 0.13 -0.18 0.07 0.14 0.03 12 6 -0.01 -0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 13 1 0.00 -0.05 0.01 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 14 1 -0.04 0.04 -0.01 0.17 0.13 0.18 0.07 -0.14 0.03 15 6 0.37 0.03 0.19 0.02 0.03 -0.05 0.10 -0.05 0.03 16 6 -0.37 0.03 -0.19 -0.02 0.03 0.05 0.10 0.05 0.03 17 6 0.00 0.22 0.00 0.00 -0.02 0.00 0.08 0.00 0.24 18 1 0.23 0.23 0.11 0.01 0.16 -0.09 0.00 0.22 -0.08 19 1 -0.23 0.23 -0.11 -0.01 0.16 0.09 0.00 -0.22 -0.08 20 1 0.00 -0.12 0.00 0.00 0.07 0.00 -0.09 0.00 -0.34 21 1 0.00 -0.30 0.00 0.00 -0.05 0.00 0.56 0.00 0.27 22 8 -0.18 -0.08 -0.11 0.00 0.00 0.02 -0.11 -0.05 -0.11 23 8 0.18 -0.08 0.11 0.00 0.00 -0.02 -0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8559 1175.9759 1195.8850 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4127 112.9442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 6 1 0.07 0.01 0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 7 1 0.07 -0.01 0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 8 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 9 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 10 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 11 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 12 6 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 13 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 14 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 15 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 16 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.13 0.00 0.00 18 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 19 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 0.02 0.00 0.04 0.27 0.00 0.45 0.22 0.00 0.32 21 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 22 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 23 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2294 1223.0184 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 3 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 4 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 6 1 -0.21 0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 7 1 -0.21 -0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 8 1 0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 9 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 10 1 0.30 0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 11 1 -0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 0.01 12 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 13 1 0.30 -0.40 0.15 0.00 0.01 0.00 0.06 -0.30 0.08 14 1 -0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 17 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 18 1 -0.02 0.02 -0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 19 1 -0.02 -0.02 -0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 20 1 0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 21 1 -0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 22 8 -0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 23 8 -0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8315 1284.1747 1326.5214 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 7 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 8 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 9 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 10 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 11 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 12 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 13 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 14 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 15 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 16 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 19 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 21 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 23 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9292 1359.2493 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 0.01 0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 0.04 0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 0.01 -0.26 0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 0.09 0.00 0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 7 1 -0.09 0.00 -0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 8 1 -0.01 -0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 9 6 -0.06 -0.07 -0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 10 1 0.20 0.27 0.09 0.15 0.16 0.07 0.01 0.00 0.00 11 1 0.20 0.31 0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 12 6 0.06 -0.07 0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 13 1 -0.20 0.27 -0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 14 1 -0.20 0.31 -0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 15 6 0.01 -0.03 0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 16 6 -0.01 -0.03 -0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.16 -0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 19 1 0.10 0.16 0.06 0.52 0.11 0.03 0.24 0.09 0.05 20 1 0.00 -0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 21 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 23 8 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 43 44 45 A A A Frequencies -- 1369.1232 1377.1696 1416.8263 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 2 6 -0.01 -0.02 -0.02 0.06 0.00 -0.02 0.01 -0.04 0.11 3 6 0.01 -0.02 0.02 0.06 0.00 -0.02 0.01 0.04 0.11 4 6 0.00 0.04 0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 5 1 0.02 -0.31 0.19 0.01 -0.02 0.01 0.00 0.02 -0.04 6 1 -0.01 -0.02 0.13 -0.41 0.00 0.13 0.01 -0.03 -0.41 7 1 0.01 -0.02 -0.13 -0.41 0.00 0.13 0.01 0.03 -0.41 8 1 -0.02 -0.31 -0.19 0.01 0.02 0.01 0.00 -0.02 -0.04 9 6 0.02 0.02 0.01 0.01 0.05 0.01 0.02 0.05 -0.01 10 1 -0.04 -0.05 -0.01 -0.08 -0.10 -0.05 -0.16 -0.20 -0.09 11 1 -0.07 -0.11 -0.05 -0.17 -0.18 -0.09 -0.03 -0.07 0.01 12 6 -0.02 0.02 -0.01 0.01 -0.05 0.01 0.02 -0.05 -0.01 13 1 0.04 -0.05 0.01 -0.08 0.10 -0.05 -0.16 0.20 -0.09 14 1 0.07 -0.11 0.05 -0.17 0.18 -0.09 -0.03 0.07 0.01 15 6 -0.05 0.00 0.02 -0.03 0.10 0.01 -0.04 -0.06 0.00 16 6 0.05 0.00 -0.02 -0.03 -0.10 0.01 -0.04 0.06 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.53 -0.02 -0.02 0.31 -0.29 0.16 0.42 0.18 -0.13 19 1 -0.53 -0.02 0.02 0.31 0.29 0.16 0.42 -0.18 -0.13 20 1 0.00 0.20 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 21 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 22 8 -0.03 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 23 8 0.03 -0.02 0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9334 1457.1107 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 0.04 -0.09 0.01 0.00 0.01 0.01 -0.01 0.01 3 6 0.01 0.04 0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 6 1 0.00 0.04 0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 7 1 0.00 0.04 -0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 8 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 9 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 10 1 0.08 0.19 0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 11 1 0.01 0.07 -0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 12 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 13 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 14 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 15 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 16 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 19 1 -0.35 0.18 0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 20 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 21 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 22 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6846 1693.7269 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5875 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.07 0.28 7 1 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.07 0.28 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 9 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 11 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 12 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 14 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 18 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.01 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 20 1 0.00 0.00 -0.01 0.16 0.00 0.69 0.01 0.00 0.05 21 1 -0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0907 3042.4298 3046.0030 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7850 1.1453 32.8098 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.08 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 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 -0.01 0.02 -0.03 0.01 -0.02 0.03 10 1 0.00 0.00 0.00 0.02 -0.17 0.46 -0.02 0.15 -0.42 11 1 0.00 0.00 0.00 0.13 -0.06 -0.10 -0.14 0.06 0.10 12 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 -0.02 -0.03 13 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 0.02 0.15 0.42 14 1 0.00 0.00 0.00 -0.13 -0.06 0.10 0.14 0.06 -0.10 15 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 16 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 17 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.04 0.04 0.18 0.44 0.03 0.19 0.47 19 1 0.00 -0.01 0.04 -0.04 0.18 -0.44 -0.03 0.19 -0.47 20 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.12 0.00 0.92 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 55 56 57 A A A Frequencies -- 3055.9052 3061.7885 3075.8387 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0203 102.5439 88.4824 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 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 7 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 10 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 11 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 -0.02 0.01 0.01 12 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 13 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 14 1 0.18 0.07 -0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 15 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 16 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 17 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 18 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 19 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 20 1 -0.06 0.00 0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 21 1 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 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 -- 3093.4886 3098.4039 3099.9992 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4493 68.3982 10.5907 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 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 3 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 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 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 6 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 7 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 8 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 9 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 10 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 11 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 12 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 13 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 14 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 19 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 61 62 63 A A A Frequencies -- 3113.2467 3185.5555 3207.7016 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 7.6401 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 8 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 9 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 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 ------------------- - 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 -- 884.379151552.736101703.80648 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.45 2183.73 2211.19 2274.25 2436.89 4340.92 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150367D-76 -76.822846 -176.891140 Total V=0 0.147906D+16 15.169985 34.930182 Vib (Bot) 0.372520D-90 -90.428850 -208.220122 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111671D+01 0.047940 0.110385 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885547D+00 -0.052788 -0.121549 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366422D+02 1.563981 3.601200 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172353D+01 0.236420 0.544377 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151695D+01 0.180972 0.416704 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001421 -0.000043594 0.000021030 2 6 0.000002119 0.000024268 -0.000058320 3 6 0.000002389 -0.000023905 -0.000058592 4 6 0.000001023 0.000043460 0.000021177 5 1 0.000001134 0.000010997 0.000005531 6 1 0.000002290 -0.000015155 0.000005310 7 1 0.000002381 0.000015186 0.000005245 8 1 0.000001199 -0.000010878 0.000005421 9 6 -0.000011591 0.000031785 0.000011291 10 1 0.000003180 -0.000002573 0.000004419 11 1 0.000009591 -0.000003176 -0.000003824 12 6 -0.000011449 -0.000032079 0.000010853 13 1 0.000002925 0.000002745 0.000004497 14 1 0.000009826 0.000003239 -0.000003400 15 6 -0.000055693 0.000081875 -0.000013918 16 6 -0.000055625 -0.000082135 -0.000014565 17 6 -0.000005110 -0.000000309 -0.000061756 18 1 -0.000008424 0.000006898 0.000005063 19 1 -0.000008353 -0.000006900 0.000005017 20 1 0.000015943 -0.000000051 0.000024641 21 1 0.000010278 0.000000103 -0.000002462 22 8 0.000045402 0.000012164 0.000043522 23 8 0.000045144 -0.000011967 0.000043819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082135 RMS 0.000026846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066660 RMS 0.000011580 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015216 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R5 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R6 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R9 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R10 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R17 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R18 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R23 2.07821 0.00000 0.00000 0.00003 0.00003 2.07824 R24 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R25 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A5 1.88948 0.00000 0.00000 -0.00003 -0.00003 1.88946 A6 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A7 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A8 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A9 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A10 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A11 1.88949 0.00000 0.00000 -0.00004 -0.00004 1.88946 A12 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A13 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A14 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A15 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A27 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A28 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A32 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A36 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A44 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A45 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A46 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D2 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D3 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D4 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D5 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D6 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.07829 0.00000 0.00000 0.00002 0.00002 -3.07828 D12 1.16826 0.00000 0.00000 -0.00004 -0.00004 1.16822 D13 -0.95472 -0.00001 0.00000 -0.00005 -0.00005 -0.95478 D14 1.03916 0.00000 0.00000 0.00008 0.00008 1.03924 D15 -0.99747 0.00000 0.00000 0.00002 0.00002 -0.99744 D16 -3.12045 0.00000 0.00000 0.00001 0.00001 -3.12044 D17 -1.04199 0.00000 0.00000 -0.00004 -0.00004 -1.04203 D18 -3.07862 0.00000 0.00000 -0.00009 -0.00009 -3.07871 D19 1.08158 -0.00001 0.00000 -0.00010 -0.00010 1.08148 D20 0.94624 0.00000 0.00000 0.00004 0.00004 0.94628 D21 3.09429 0.00000 0.00000 0.00004 0.00004 3.09433 D22 -1.09632 0.00000 0.00000 -0.00001 -0.00001 -1.09633 D23 3.10405 0.00000 0.00000 -0.00008 -0.00008 3.10397 D24 -1.03109 0.00000 0.00000 -0.00007 -0.00007 -1.03116 D25 1.06149 0.00000 0.00000 -0.00012 -0.00012 1.06137 D26 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D27 1.06474 0.00000 0.00000 0.00007 0.00007 1.06481 D28 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D29 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D30 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D31 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D32 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D33 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D34 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D35 0.95469 0.00001 0.00000 0.00008 0.00008 0.95477 D36 3.07826 0.00000 0.00000 0.00002 0.00002 3.07828 D37 -1.16830 0.00000 0.00000 0.00008 0.00008 -1.16822 D38 3.12042 0.00000 0.00000 0.00002 0.00002 3.12044 D39 -1.03920 0.00000 0.00000 -0.00004 -0.00004 -1.03924 D40 0.99743 0.00000 0.00000 0.00001 0.00001 0.99744 D41 -1.08161 0.00001 0.00000 0.00013 0.00013 -1.08148 D42 1.04195 0.00000 0.00000 0.00007 0.00007 1.04202 D43 3.07858 0.00000 0.00000 0.00013 0.00013 3.07871 D44 -0.94627 0.00000 0.00000 -0.00001 -0.00001 -0.94628 D45 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D46 1.09629 0.00000 0.00000 0.00004 0.00004 1.09632 D47 -3.10407 0.00000 0.00000 0.00010 0.00010 -3.10397 D48 1.03107 0.00000 0.00000 0.00009 0.00009 1.03116 D49 -1.06151 0.00000 0.00000 0.00015 0.00015 -1.06137 D50 1.08328 0.00000 0.00000 -0.00004 -0.00004 1.08324 D51 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D52 3.12584 0.00000 0.00000 0.00001 0.00001 3.12585 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -2.10972 0.00000 0.00000 0.00001 0.00001 -2.10971 D55 2.10443 0.00000 0.00000 -0.00002 -0.00002 2.10441 D56 2.10978 0.00000 0.00000 -0.00007 -0.00007 2.10971 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 -2.06901 0.00000 0.00000 -0.00006 -0.00006 -2.06907 D59 -2.10437 0.00000 0.00000 -0.00004 -0.00004 -2.10441 D60 2.06907 0.00000 0.00000 -0.00001 -0.00001 2.06907 D61 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D62 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D63 -2.12049 0.00000 0.00000 -0.00003 -0.00003 -2.12052 D64 2.13732 0.00000 0.00000 -0.00008 -0.00008 2.13724 D65 2.12053 0.00000 0.00000 -0.00001 -0.00001 2.12052 D66 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 -2.02535 0.00000 0.00000 -0.00007 -0.00007 -2.02542 D68 -2.13728 0.00000 0.00000 0.00004 0.00004 -2.13724 D69 2.02540 0.00000 0.00000 0.00003 0.00003 2.02542 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 -1.86417 -0.00001 0.00000 -0.00045 -0.00045 -1.86462 D72 0.22449 0.00000 0.00000 -0.00038 -0.00038 0.22410 D73 2.30600 -0.00001 0.00000 -0.00037 -0.00037 2.30562 D74 1.86414 0.00001 0.00000 0.00049 0.00049 1.86462 D75 -0.22453 0.00000 0.00000 0.00042 0.00042 -0.22410 D76 -2.30603 0.00001 0.00000 0.00041 0.00041 -2.30563 D77 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D78 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D79 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D80 2.43389 0.00001 0.00000 -0.00038 -0.00038 2.43351 D81 -1.73775 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D82 0.37486 -0.00001 0.00000 -0.00069 -0.00069 0.37417 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001289 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-6.089900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5573 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0974 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R19 R(15,22) 1.425 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R21 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R22 R(17,20) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0997 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4135 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4135 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.5825 -DE/DX = 0.0 ! ! A5 A(1,2,9) 108.2595 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.8347 -DE/DX = 0.0 ! ! A7 A(6,2,9) 111.0691 -DE/DX = 0.0 ! ! A8 A(6,2,16) 109.7826 -DE/DX = 0.0 ! ! A9 A(9,2,16) 106.0768 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.5825 -DE/DX = 0.0 ! ! A11 A(4,3,12) 108.26 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.8343 -DE/DX = 0.0 ! ! A13 A(7,3,12) 111.0691 -DE/DX = 0.0 ! ! A14 A(7,3,15) 109.7826 -DE/DX = 0.0 ! ! A15 A(12,3,15) 106.0766 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,8) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,8) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.5386 -DE/DX = 0.0 ! ! A20 A(2,9,11) 109.2236 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8329 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8463 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9799 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.5382 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.2241 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.8462 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9801 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(3,15,18) 109.3556 -DE/DX = 0.0 ! ! A33 A(3,15,22) 113.7504 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9215 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.2745 -DE/DX = 0.0 ! ! A37 A(2,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(2,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0784 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.8077 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.8075 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.5274 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(22,17,23) 108.0349 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7576 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.7575 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.0753 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 57.749 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -57.1266 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.8761 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -122.2997 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 179.95 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -176.3733 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 66.9365 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -54.7016 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 59.5397 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -57.1505 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -178.7886 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -59.7015 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) -176.3918 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 61.9701 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 54.2157 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 177.2895 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -62.8143 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 177.8489 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -59.0774 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 60.8189 -DE/DX = 0.0 ! ! D26 D(9,2,16,15) -62.0686 -DE/DX = 0.0 ! ! D27 D(9,2,16,19) 61.0052 -DE/DX = 0.0 ! ! D28 D(9,2,16,23) -179.0986 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 179.075 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.8761 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -57.7489 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 122.3 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -122.8246 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 54.6997 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 176.3711 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -66.9389 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 178.787 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -59.5416 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 57.1484 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) -61.9718 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) 59.6996 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) 176.3896 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -54.2172 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) -177.291 -DE/DX = 0.0 ! ! D46 D(4,3,15,22) 62.8127 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -177.8501 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) 59.0761 -DE/DX = 0.0 ! ! D49 D(7,3,15,22) -60.8203 -DE/DX = 0.0 ! ! D50 D(12,3,15,16) 62.0674 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) -61.0064 -DE/DX = 0.0 ! ! D52 D(12,3,15,22) 179.0973 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0013 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.878 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 120.5748 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.8813 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0019 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.5453 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.5714 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.5493 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0021 -DE/DX = 0.0 ! ! D62 D(3,15,16,2) 0.001 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) -121.495 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) 122.4597 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 121.4972 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0012 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -116.0441 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -122.4573 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 116.0467 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0014 -DE/DX = 0.0 ! ! D71 D(3,15,22,17) -106.8093 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 12.8622 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 132.1239 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 106.8072 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -12.8644 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -132.1261 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -139.4504 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 99.5668 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -21.477 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 139.4514 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -99.5657 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 21.4779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C9H12O2|SJ1815|06- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-3.7576011782,0.6729386678,0.00 84967066|C,-3.8626614897,1.2991385494,-1.362643066|C,-3.8631754113,-1. 2899714344,-1.3645264914|C,-3.7578702753,-0.6658096925,0.00752277|H,-3 .6878484902,1.2806609791,0.9066147267|H,-3.843480047,2.3923577051,-1.3 27785097|H,-3.8444295954,-2.383247607,-1.331259101|H,-3.6883624345,-1. 2748659978,0.9047556586|C,-5.1687315891,0.7833220376,-2.0358447808|H,- 5.2334650082,1.1746309279,-3.0591144893|H,-6.0334107099,1.1748323061,- 1.4916157938|C,-5.1690308886,-0.7726563788,-2.0369946221|H,-5.23388070 1,-1.1624268453,-3.0608443658|H,-6.0338794637,-1.1646400064,-1.4933760 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.00001216,-0.00004352,-0.00004514,0.00001197,-0.00004382|||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 9 minutes 47.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:53:01 2018.