Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81894/Gau-15945.inp" -scrdir="/home/scan-user-1/run/81894/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15946. 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: ES64L-G09RevD.01 24-Apr-2013 31-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5533456.cx1b/rwf ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.78689 -0.90164 0. H -3.28393 -1.45743 0.80959 C -2.78689 0.4956 0.00001 H -3.28397 1.05135 0.80961 C -2.32957 -1.56025 -1.13917 H -2.47964 -2.64727 -1.24445 C -2.32956 1.15426 -1.13911 H -2.47967 2.24128 -1.24432 C -1.23132 -0.96445 -1.95195 H -0.25673 -1.33256 -1.5244 H -1.28058 -1.3473 -3.0059 C -1.23129 0.5585 -1.95188 H -1.28045 0.94144 -3.00582 H -0.25671 0.92653 -1.52423 C -3.91042 -0.90723 -2.46221 H -3.49092 -1.55193 -3.23868 C -3.91038 0.50126 -2.46222 H -3.49079 1.14594 -3.23863 O -5.58263 -2.42251 -1.37818 O -5.58252 2.01662 -1.3782 O -5.788 -0.20293 -1.21758 C -5.1001 -1.34257 -1.67931 C -5.10004 0.93666 -1.67932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3931 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5229 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(17,23) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(20,23) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.409 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3288 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7318 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.2157 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.328 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.217 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7313 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.974 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.921 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 96.7511 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.2562 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.0379 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 94.8364 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.9722 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.9206 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 96.7509 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 116.2583 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0382 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 94.8366 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.4558 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 110.0807 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5601 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4391 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0779 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9467 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.5598 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 110.0824 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 107.4562 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.9455 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.0777 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.4385 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 88.621 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.5763 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 100.0253 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.1474 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 120.5086 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 106.9988 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.5774 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 88.618 calculate D2E/DX2 analytically ! ! A39 A(7,17,23) 100.0228 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.1482 calculate D2E/DX2 analytically ! ! A41 A(15,17,23) 106.9985 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 120.5105 calculate D2E/DX2 analytically ! ! A43 A(22,21,23) 107.9642 calculate D2E/DX2 analytically ! ! A44 A(15,22,19) 134.762 calculate D2E/DX2 analytically ! ! A45 A(15,22,21) 109.0177 calculate D2E/DX2 analytically ! ! A46 A(19,22,21) 116.2181 calculate D2E/DX2 analytically ! ! A47 A(17,23,20) 134.7621 calculate D2E/DX2 analytically ! ! A48 A(17,23,21) 109.018 calculate D2E/DX2 analytically ! ! A49 A(20,23,21) 116.2176 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.327 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3242 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0016 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.0578 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -156.0368 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 104.4031 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -169.2269 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 33.6785 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -65.8817 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 169.2272 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -33.678 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 65.8822 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.0579 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 156.0368 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -104.403 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 88.5139 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -155.9672 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.2106 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.4035 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 46.1154 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.872 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -170.8358 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -55.3169 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 68.4397 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -174.7877 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 57.5283 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,22) -54.0283 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -53.1327 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 179.1834 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,22) 67.6267 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 64.2751 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.4089 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,22) -174.9655 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.2154 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) 155.9716 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -88.509 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.8679 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -46.1117 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.4078 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -68.4348 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 55.3214 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 170.8409 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -57.5234 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 174.7928 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,23) 54.0322 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -179.1766 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 53.1396 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) -67.621 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 63.4134 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -64.2704 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,23) 174.969 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -0.0035 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -123.8342 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 119.8036 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -119.8104 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.3589 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0033 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 123.826 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0048 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.3669 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0027 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) 101.539 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,23) -106.7257 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -101.5473 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0056 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,23) 151.7298 calculate D2E/DX2 analytically ! ! D68 D(22,15,17,7) 106.7228 calculate D2E/DX2 analytically ! ! D69 D(22,15,17,18) -151.7355 calculate D2E/DX2 analytically ! ! D70 D(22,15,17,23) -0.0002 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,19) -68.8996 calculate D2E/DX2 analytically ! ! D72 D(5,15,22,21) 111.6826 calculate D2E/DX2 analytically ! ! D73 D(16,15,22,19) 25.4477 calculate D2E/DX2 analytically ! ! D74 D(16,15,22,21) -153.97 calculate D2E/DX2 analytically ! ! D75 D(17,15,22,19) 179.0939 calculate D2E/DX2 analytically ! ! D76 D(17,15,22,21) -0.3239 calculate D2E/DX2 analytically ! ! D77 D(7,17,23,20) 68.8991 calculate D2E/DX2 analytically ! ! D78 D(7,17,23,21) -111.6823 calculate D2E/DX2 analytically ! ! D79 D(15,17,23,20) -179.0944 calculate D2E/DX2 analytically ! ! D80 D(15,17,23,21) 0.3242 calculate D2E/DX2 analytically ! ! D81 D(18,17,23,20) -25.4436 calculate D2E/DX2 analytically ! ! D82 D(18,17,23,21) 153.975 calculate D2E/DX2 analytically ! ! D83 D(23,21,22,15) 0.5269 calculate D2E/DX2 analytically ! ! D84 D(23,21,22,19) -179.0122 calculate D2E/DX2 analytically ! ! D85 D(22,21,23,17) -0.5271 calculate D2E/DX2 analytically ! ! D86 D(22,21,23,20) 179.0128 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786885 -0.901639 0.000000 2 1 0 -3.283926 -1.457426 0.809592 3 6 0 -2.786895 0.495596 0.000013 4 1 0 -3.283965 1.051349 0.809612 5 6 0 -2.329567 -1.560255 -1.139170 6 1 0 -2.479639 -2.647271 -1.244451 7 6 0 -2.329563 1.154262 -1.139108 8 1 0 -2.479668 2.241280 -1.244317 9 6 0 -1.231318 -0.964446 -1.951951 10 1 0 -0.256725 -1.332560 -1.524396 11 1 0 -1.280581 -1.347300 -3.005900 12 6 0 -1.231290 0.558501 -1.951877 13 1 0 -1.280453 0.941443 -3.005815 14 1 0 -0.256708 0.926534 -1.524231 15 6 0 -3.910419 -0.907228 -2.462210 16 1 0 -3.490921 -1.551931 -3.238677 17 6 0 -3.910383 0.501262 -2.462217 18 1 0 -3.490786 1.145939 -3.238633 19 8 0 -5.582630 -2.422514 -1.378177 20 8 0 -5.582520 2.016624 -1.378196 21 8 0 -5.788001 -0.202935 -1.217578 22 6 0 -5.100095 -1.342572 -1.679307 23 6 0 -5.100039 0.936664 -1.679323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397236 2.171809 0.000000 4 H 2.171802 2.508775 1.100632 0.000000 5 C 1.393062 2.172337 2.394454 3.395453 0.000000 6 H 2.165707 2.506333 3.394217 4.306496 1.102365 7 C 2.394461 3.395462 1.393051 2.172323 2.714517 8 H 3.394208 4.306484 2.165677 2.506283 3.805950 9 C 2.496767 3.475968 2.891661 3.987859 1.490554 10 H 2.985161 3.824532 3.473865 4.504975 2.120594 11 H 3.391607 4.310859 3.834157 4.932058 2.151837 12 C 2.891662 3.987855 2.496745 3.475945 2.521077 13 H 3.834217 4.932121 3.391629 4.310873 3.292947 14 H 3.473801 4.504891 2.985108 3.824485 3.260235 15 C 2.706443 3.376374 3.048403 3.864361 2.162399 16 H 3.377510 4.054659 3.895784 4.817525 2.399321 17 C 3.048424 3.864407 2.706443 3.376368 2.915353 18 H 3.895742 4.817513 3.377461 4.054629 3.616582 19 O 3.468230 3.316891 4.269767 4.705104 3.373875 20 O 4.269808 4.705207 3.468214 3.316868 4.840754 21 O 3.313213 3.457392 3.313172 3.457300 3.716078 22 C 2.892306 3.083225 3.398510 3.901781 2.831070 23 C 3.398553 3.901875 2.892290 3.083192 3.768538 6 7 8 9 10 6 H 0.000000 7 C 3.805952 0.000000 8 H 4.888550 1.102365 0.000000 9 C 2.211506 2.521067 3.512235 0.000000 10 H 2.597725 3.260274 4.218086 1.126119 0.000000 11 H 2.496070 3.292884 4.173594 1.122414 1.800931 12 C 3.512235 1.490546 2.211523 1.522947 2.169938 13 H 4.173645 2.151864 2.496110 2.178407 2.900640 14 H 4.218030 2.120591 2.597779 2.169934 2.259095 15 C 2.560823 2.915381 3.666526 2.727860 3.796035 16 H 2.489859 3.616687 4.403243 2.665822 3.667002 17 C 3.666502 2.162411 2.560837 3.096136 4.194238 18 H 4.403138 2.399274 2.489865 3.348802 4.420489 19 O 3.113993 4.840757 5.603326 4.624834 5.438257 20 O 5.603362 3.373805 3.113854 5.305556 6.293052 21 O 4.113485 3.716038 4.113389 4.677880 5.653778 22 C 2.959414 3.768533 4.460924 3.896761 4.845857 23 C 4.460963 2.831028 2.959323 4.319206 5.350800 11 12 13 14 15 11 H 0.000000 12 C 2.178411 0.000000 13 H 2.288743 1.122429 0.000000 14 H 2.900686 1.126117 1.800935 0.000000 15 C 2.721269 3.096213 3.260340 4.194293 0.000000 16 H 2.231963 3.348987 3.340256 4.420662 1.092942 17 C 3.260158 2.727868 2.721359 3.796053 1.408490 18 H 3.339972 2.665736 2.231950 3.666958 2.234821 19 O 4.723684 5.305633 5.698609 6.293083 2.503499 20 O 5.698428 4.624763 4.723658 5.438189 3.538350 21 O 4.982419 4.677883 4.982508 5.653754 2.360181 22 C 4.043335 4.319262 4.643923 5.350821 1.489225 23 C 4.643765 3.896730 4.043370 4.845824 2.329817 16 17 18 19 20 16 H 0.000000 17 C 2.234824 0.000000 18 H 2.697871 1.092929 0.000000 19 O 2.931658 3.538363 4.535523 0.000000 20 O 4.535500 2.503491 2.931666 4.439137 0.000000 21 O 3.343832 2.360184 3.343848 2.234838 2.234829 22 C 2.250535 2.329825 3.348740 1.220571 3.406992 23 C 3.348724 1.489221 2.250542 3.407001 1.220565 21 22 23 21 O 0.000000 22 C 1.408964 0.000000 23 C 1.408966 2.279235 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.846171 -0.698664 1.436061 2 1 0 0.349130 -1.254451 2.245653 3 6 0 0.846162 0.698572 1.436074 4 1 0 0.349091 1.254324 2.245673 5 6 0 1.303490 -1.357280 0.296891 6 1 0 1.153418 -2.444295 0.191609 7 6 0 1.303494 1.357237 0.296952 8 1 0 1.153389 2.444255 0.191743 9 6 0 2.401738 -0.761470 -0.515890 10 1 0 3.376331 -1.129585 -0.088335 11 1 0 2.352475 -1.144325 -1.569839 12 6 0 2.401766 0.761476 -0.515816 13 1 0 2.352604 1.144418 -1.569754 14 1 0 3.376348 1.129509 -0.088170 15 6 0 -0.277362 -0.704253 -1.026149 16 1 0 0.142135 -1.348956 -1.802616 17 6 0 -0.277327 0.704237 -1.026156 18 1 0 0.142270 1.348915 -1.802573 19 8 0 -1.949574 -2.219538 0.057884 20 8 0 -1.949464 2.219599 0.057865 21 8 0 -2.154945 0.000040 0.218483 22 6 0 -1.467039 -1.139596 -0.243246 23 6 0 -1.466982 1.139639 -0.243262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577994 0.8580708 0.6509394 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5078257892 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= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.671566546 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-01 1.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.29D-07 8.62D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.75D-10 3.72D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.77D-13 9.44D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.51D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19841 -19.14153 -19.14153 -10.32382 -10.32380 Alpha occ. eigenvalues -- -10.23793 -10.23791 -10.23270 -10.23220 -10.22243 Alpha occ. eigenvalues -- -10.22221 -10.21137 -10.21082 -1.11399 -1.04311 Alpha occ. eigenvalues -- -1.00115 -0.88518 -0.81590 -0.77802 -0.77768 Alpha occ. eigenvalues -- -0.68095 -0.64026 -0.62702 -0.60723 -0.57686 Alpha occ. eigenvalues -- -0.53904 -0.50093 -0.49577 -0.48873 -0.46702 Alpha occ. eigenvalues -- -0.46129 -0.45215 -0.43710 -0.43248 -0.42402 Alpha occ. eigenvalues -- -0.42108 -0.39534 -0.39229 -0.37645 -0.36893 Alpha occ. eigenvalues -- -0.36101 -0.34773 -0.30568 -0.29584 -0.26611 Alpha occ. eigenvalues -- -0.26136 -0.24772 Alpha virt. eigenvalues -- -0.06252 -0.05625 0.01074 0.04501 0.05223 Alpha virt. eigenvalues -- 0.08421 0.09717 0.09847 0.12428 0.13495 Alpha virt. eigenvalues -- 0.13558 0.14865 0.16614 0.16977 0.17183 Alpha virt. eigenvalues -- 0.19119 0.21459 0.21596 0.22230 0.25201 Alpha virt. eigenvalues -- 0.27489 0.28180 0.29997 0.31301 0.38226 Alpha virt. eigenvalues -- 0.39912 0.41625 0.44838 0.45190 0.46607 Alpha virt. eigenvalues -- 0.48350 0.50127 0.52745 0.53591 0.54224 Alpha virt. eigenvalues -- 0.55816 0.56411 0.57447 0.59502 0.61923 Alpha virt. eigenvalues -- 0.62183 0.64068 0.65036 0.65398 0.67185 Alpha virt. eigenvalues -- 0.69724 0.71830 0.73808 0.75506 0.77843 Alpha virt. eigenvalues -- 0.77930 0.78048 0.80656 0.81106 0.81905 Alpha virt. eigenvalues -- 0.82647 0.83119 0.83546 0.84204 0.85171 Alpha virt. eigenvalues -- 0.85876 0.86679 0.89545 0.89675 0.91168 Alpha virt. eigenvalues -- 0.93861 0.94791 0.98148 1.00027 1.02017 Alpha virt. eigenvalues -- 1.03844 1.05672 1.06831 1.07408 1.08326 Alpha virt. eigenvalues -- 1.13796 1.16528 1.18808 1.20711 1.23725 Alpha virt. eigenvalues -- 1.24798 1.34647 1.35161 1.35397 1.38806 Alpha virt. eigenvalues -- 1.41220 1.41815 1.42893 1.45460 1.49299 Alpha virt. eigenvalues -- 1.50455 1.53755 1.55058 1.63599 1.63895 Alpha virt. eigenvalues -- 1.67078 1.72683 1.74109 1.74497 1.75812 Alpha virt. eigenvalues -- 1.76637 1.79674 1.80883 1.81909 1.83503 Alpha virt. eigenvalues -- 1.83509 1.85629 1.86087 1.87626 1.90423 Alpha virt. eigenvalues -- 1.92789 1.94041 1.97983 1.99225 2.02163 Alpha virt. eigenvalues -- 2.03921 2.04556 2.06165 2.07394 2.11822 Alpha virt. eigenvalues -- 2.12717 2.14605 2.21584 2.21692 2.26783 Alpha virt. eigenvalues -- 2.26855 2.28630 2.30127 2.32532 2.34741 Alpha virt. eigenvalues -- 2.38046 2.39141 2.41983 2.42177 2.44307 Alpha virt. eigenvalues -- 2.52344 2.57023 2.58450 2.62079 2.64500 Alpha virt. eigenvalues -- 2.65603 2.66219 2.67682 2.68540 2.70080 Alpha virt. eigenvalues -- 2.71775 2.76368 2.81116 2.87462 2.91525 Alpha virt. eigenvalues -- 2.99012 3.02165 3.10645 3.13160 3.21273 Alpha virt. eigenvalues -- 4.03963 4.09915 4.12339 4.18837 4.23812 Alpha virt. eigenvalues -- 4.36258 4.41472 4.42520 4.52073 4.54426 Alpha virt. eigenvalues -- 4.56299 4.76865 4.93630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902217 0.371824 0.542497 -0.043627 0.524851 -0.035902 2 H 0.371824 0.551772 -0.043627 -0.005981 -0.046667 -0.006020 3 C 0.542497 -0.043627 4.902221 0.371824 -0.041440 0.006225 4 H -0.043627 -0.005981 0.371824 0.551772 0.005408 -0.000111 5 C 0.524851 -0.046667 -0.041440 0.005408 4.996299 0.365020 6 H -0.035902 -0.006020 0.006225 -0.000111 0.365020 0.555322 7 C -0.041442 0.005408 0.524853 -0.046667 -0.022788 0.000205 8 H 0.006225 -0.000111 -0.035903 -0.006021 0.000205 0.000000 9 C -0.032822 0.004941 -0.028822 -0.000099 0.373108 -0.045554 10 H -0.005292 -0.000089 0.001894 0.000003 -0.036550 -0.001212 11 H 0.003855 -0.000143 0.000720 0.000013 -0.036347 -0.001693 12 C -0.028820 -0.000099 -0.032823 0.004942 -0.034013 0.005078 13 H 0.000720 0.000013 0.003855 -0.000143 0.001794 -0.000168 14 H 0.001894 0.000003 -0.005293 -0.000089 0.001863 -0.000108 15 C -0.008363 0.000768 -0.038996 0.000054 0.126064 -0.016988 16 H 0.000250 -0.000099 0.000961 0.000009 -0.013892 -0.000487 17 C -0.038998 0.000054 -0.008363 0.000768 -0.023931 0.001804 18 H 0.000961 0.000009 0.000250 -0.000099 0.001357 -0.000056 19 O -0.002487 0.000360 0.000150 0.000002 -0.002204 0.002968 20 O 0.000150 0.000002 -0.002487 0.000360 0.000021 0.000000 21 O 0.002515 -0.000331 0.002516 -0.000332 -0.001260 0.000080 22 C -0.004641 0.001815 -0.001310 -0.000083 -0.012063 -0.000021 23 C -0.001310 -0.000083 -0.004642 0.001815 0.000403 -0.000036 7 8 9 10 11 12 1 C -0.041442 0.006225 -0.032822 -0.005292 0.003855 -0.028820 2 H 0.005408 -0.000111 0.004941 -0.000089 -0.000143 -0.000099 3 C 0.524853 -0.035903 -0.028822 0.001894 0.000720 -0.032823 4 H -0.046667 -0.006021 -0.000099 0.000003 0.000013 0.004942 5 C -0.022788 0.000205 0.373108 -0.036550 -0.036347 -0.034013 6 H 0.000205 0.000000 -0.045554 -0.001212 -0.001693 0.005078 7 C 4.996303 0.365020 -0.034011 0.001863 0.001793 0.373110 8 H 0.365020 0.555318 0.005078 -0.000108 -0.000168 -0.045553 9 C -0.034011 0.005078 5.076313 0.371555 0.364404 0.326605 10 H 0.001863 -0.000108 0.371555 0.576387 -0.033847 -0.033673 11 H 0.001793 -0.000168 0.364404 -0.033847 0.596065 -0.033346 12 C 0.373110 -0.045553 0.326605 -0.033673 -0.033346 5.076308 13 H -0.036345 -0.001694 -0.033348 0.004485 -0.011639 0.364404 14 H -0.036551 -0.001211 -0.033674 -0.012931 0.004485 0.371555 15 C -0.023930 0.001804 -0.019754 0.002830 -0.007591 -0.012850 16 H 0.001357 -0.000056 -0.004227 0.000080 0.006165 -0.000568 17 C 0.126057 -0.016989 -0.012852 0.000193 0.001528 -0.019752 18 H -0.013894 -0.000487 -0.000568 0.000019 -0.000402 -0.004226 19 O 0.000021 0.000000 0.000091 -0.000001 0.000003 0.000000 20 O -0.002205 0.002969 0.000000 0.000000 0.000000 0.000091 21 O -0.001260 0.000080 -0.000014 0.000000 0.000000 -0.000014 22 C 0.000403 -0.000036 0.001277 -0.000045 0.000374 0.000131 23 C -0.012063 -0.000021 0.000131 0.000005 -0.000031 0.001277 13 14 15 16 17 18 1 C 0.000720 0.001894 -0.008363 0.000250 -0.038998 0.000961 2 H 0.000013 0.000003 0.000768 -0.000099 0.000054 0.000009 3 C 0.003855 -0.005293 -0.038996 0.000961 -0.008363 0.000250 4 H -0.000143 -0.000089 0.000054 0.000009 0.000768 -0.000099 5 C 0.001794 0.001863 0.126064 -0.013892 -0.023931 0.001357 6 H -0.000168 -0.000108 -0.016988 -0.000487 0.001804 -0.000056 7 C -0.036345 -0.036551 -0.023930 0.001357 0.126057 -0.013894 8 H -0.001694 -0.001211 0.001804 -0.000056 -0.016989 -0.000487 9 C -0.033348 -0.033674 -0.019754 -0.004227 -0.012852 -0.000568 10 H 0.004485 -0.012931 0.002830 0.000080 0.000193 0.000019 11 H -0.011639 0.004485 -0.007591 0.006165 0.001528 -0.000402 12 C 0.364404 0.371555 -0.012850 -0.000568 -0.019752 -0.004226 13 H 0.596067 -0.033847 0.001528 -0.000402 -0.007591 0.006166 14 H -0.033847 0.576388 0.000193 0.000019 0.002830 0.000080 15 C 0.001528 0.000193 5.427745 0.355224 0.360603 -0.028811 16 H -0.000402 0.000019 0.355224 0.520869 -0.028810 -0.002786 17 C -0.007591 0.002830 0.360603 -0.028810 5.427733 0.355226 18 H 0.006166 0.000080 -0.028811 -0.002786 0.355226 0.520869 19 O 0.000000 0.000000 -0.066712 0.000168 0.002923 -0.000026 20 O 0.000003 -0.000001 0.002923 -0.000026 -0.066713 0.000168 21 O 0.000000 0.000000 -0.091171 0.002134 -0.091168 0.002134 22 C -0.000031 0.000005 0.303245 -0.023725 -0.026986 0.003186 23 C 0.000373 -0.000045 -0.026985 0.003186 0.303251 -0.023725 19 20 21 22 23 1 C -0.002487 0.000150 0.002515 -0.004641 -0.001310 2 H 0.000360 0.000002 -0.000331 0.001815 -0.000083 3 C 0.000150 -0.002487 0.002516 -0.001310 -0.004642 4 H 0.000002 0.000360 -0.000332 -0.000083 0.001815 5 C -0.002204 0.000021 -0.001260 -0.012063 0.000403 6 H 0.002968 0.000000 0.000080 -0.000021 -0.000036 7 C 0.000021 -0.002205 -0.001260 0.000403 -0.012063 8 H 0.000000 0.002969 0.000080 -0.000036 -0.000021 9 C 0.000091 0.000000 -0.000014 0.001277 0.000131 10 H -0.000001 0.000000 0.000000 -0.000045 0.000005 11 H 0.000003 0.000000 0.000000 0.000374 -0.000031 12 C 0.000000 0.000091 -0.000014 0.000131 0.001277 13 H 0.000000 0.000003 0.000000 -0.000031 0.000373 14 H 0.000000 -0.000001 0.000000 0.000005 -0.000045 15 C -0.066712 0.002923 -0.091171 0.303245 -0.026985 16 H 0.000168 -0.000026 0.002134 -0.023725 0.003186 17 C 0.002923 -0.066713 -0.091168 -0.026986 0.303251 18 H -0.000026 0.000168 0.002134 0.003186 -0.023725 19 O 8.012535 -0.000041 -0.078194 0.598592 0.000584 20 O -0.000041 8.012532 -0.078196 0.000584 0.598597 21 O -0.078194 -0.078196 8.345050 0.219062 0.219059 22 C 0.598592 0.000584 0.219062 4.347848 -0.026911 23 C 0.000584 0.598597 0.219059 -0.026911 4.347839 Mulliken charges: 1 1 C -0.114256 2 H 0.166283 3 C -0.114260 4 H 0.166283 5 C -0.125237 6 H 0.171654 7 C -0.125237 8 H 0.171657 9 C -0.277758 10 H 0.164432 11 H 0.145802 12 C -0.277765 13 H 0.145800 14 H 0.164433 15 C -0.240829 16 H 0.184655 17 C -0.240817 18 H 0.184654 19 O -0.468732 20 O -0.468731 21 O -0.450689 22 C 0.619330 23 C 0.619330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052026 3 C 0.052024 5 C 0.046417 7 C 0.046420 9 C 0.032476 12 C 0.032467 15 C -0.056174 17 C -0.056163 19 O -0.468732 20 O -0.468731 21 O -0.450689 22 C 0.619330 23 C 0.619330 APT charges: 1 1 C -0.510496 2 H 0.517399 3 C -0.510505 4 H 0.517384 5 C -0.450414 6 H 0.506258 7 C -0.450391 8 H 0.506247 9 C -0.992954 10 H 0.628369 11 H 0.409439 12 C -0.992999 13 H 0.409471 14 H 0.628363 15 C -0.565806 16 H 0.523644 17 C -0.565770 18 H 0.523625 19 O 0.397498 20 O 0.397492 21 O -0.074077 22 C -0.425886 23 C -0.425889 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006903 3 C 0.006880 5 C 0.055843 7 C 0.055855 9 C 0.044854 12 C 0.044835 15 C -0.042162 17 C -0.042146 19 O 0.397498 20 O 0.397492 21 O -0.074077 22 C -0.425886 23 C -0.425889 Electronic spatial extent (au): = 1899.8220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5283 Y= -0.0001 Z= -1.5908 Tot= 6.7193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4603 YY= -82.2000 ZZ= -69.3099 XY= -0.0001 XZ= 0.6206 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4702 YY= -4.2099 ZZ= 8.6801 XY= -0.0001 XZ= 0.6206 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4382 YYY= -0.0015 ZZZ= 1.9463 XYY= 27.9508 XXY= 0.0010 XXZ= -8.4527 XZZ= -8.4977 YZZ= -0.0002 YYZ= -1.8220 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.3284 YYYY= -838.6727 ZZZZ= -357.5845 XXXY= -0.0038 XXXZ= 7.6627 YYYX= 0.0002 YYYZ= 0.0010 ZZZX= -15.3180 ZZZY= -0.0001 XXYY= -393.0555 XXZZ= -278.4847 YYZZ= -179.0952 XXYZ= 0.0004 YYXZ= 0.8529 ZZXY= 0.0007 N-N= 8.175078257892D+02 E-N=-3.062167327497D+03 KE= 6.068795337902D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.286 0.000 225.965 13.712 0.000 167.641 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002472241 0.003241944 0.021379909 2 1 0.002362143 0.004865884 -0.008303290 3 6 0.002467856 -0.003247194 0.021391065 4 1 0.002363354 -0.004865528 -0.008303195 5 6 -0.019282570 -0.012886535 -0.007515860 6 1 0.002236478 0.009139812 0.004304650 7 6 -0.019282598 0.012890670 -0.007517181 8 1 0.002238160 -0.009139808 0.004300702 9 6 0.023791705 -0.020335819 -0.014113062 10 1 -0.013872327 0.003038613 -0.007575629 11 1 0.003634032 0.002420406 0.015850218 12 6 0.023797386 0.020335128 -0.014121945 13 1 0.003630884 -0.002422504 0.015858409 14 1 -0.013871569 -0.003036540 -0.007575510 15 6 0.000717964 -0.010392940 0.001295308 16 1 -0.007121293 0.004849302 0.003328183 17 6 0.000714495 0.010386620 0.001303009 18 1 -0.007122884 -0.004844637 0.003320250 19 8 0.024718611 0.015896392 -0.015470108 20 8 0.024713834 -0.015887981 -0.015468379 21 8 0.032201241 -0.000002614 -0.011697397 22 6 -0.035755657 -0.020579849 0.012665503 23 6 -0.035751484 0.020577180 0.012664352 ------------------------------------------------------------------- Cartesian Forces: Max 0.035755657 RMS 0.013966182 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027654756 RMS 0.006440701 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02976 0.00085 0.00188 0.00716 0.00844 Eigenvalues --- 0.01321 0.01473 0.01484 0.01682 0.01739 Eigenvalues --- 0.02077 0.02432 0.02815 0.03045 0.03303 Eigenvalues --- 0.03594 0.03814 0.03940 0.04168 0.04204 Eigenvalues --- 0.04391 0.04800 0.04900 0.05262 0.06597 Eigenvalues --- 0.07111 0.07643 0.07724 0.08561 0.09293 Eigenvalues --- 0.10184 0.11194 0.11492 0.12010 0.12023 Eigenvalues --- 0.13256 0.14979 0.17865 0.18059 0.23007 Eigenvalues --- 0.24495 0.25511 0.26798 0.27656 0.27693 Eigenvalues --- 0.28414 0.29239 0.29315 0.29446 0.31318 Eigenvalues --- 0.32058 0.32905 0.32956 0.33263 0.33391 Eigenvalues --- 0.34513 0.34819 0.34950 0.40796 0.41858 Eigenvalues --- 0.44197 0.80585 0.81776 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D9 1 0.53639 0.53636 0.15142 -0.15141 -0.14794 D12 D19 D35 D6 D15 1 0.14794 0.14192 -0.14191 -0.13915 0.13915 RFO step: Lambda0=1.368776826D-03 Lambda=-2.11909011D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.03054414 RMS(Int)= 0.00084134 Iteration 2 RMS(Cart)= 0.00088155 RMS(Int)= 0.00016877 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00016876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 -0.00963 0.00000 -0.02344 -0.02344 2.05645 R2 2.64039 -0.00430 0.00000 0.00721 0.00710 2.64749 R3 2.63251 0.01091 0.00000 -0.00256 -0.00262 2.62989 R4 2.07989 -0.00963 0.00000 -0.02344 -0.02344 2.05645 R5 2.63248 0.01092 0.00000 -0.00254 -0.00260 2.62989 R6 2.08317 -0.00973 0.00000 -0.02506 -0.02506 2.05811 R7 2.81674 0.01280 0.00000 0.03554 0.03554 2.85227 R8 4.08634 0.00371 0.00000 0.15006 0.15009 4.23644 R9 2.08317 -0.00973 0.00000 -0.02506 -0.02506 2.05811 R10 2.81672 0.01280 0.00000 0.03555 0.03555 2.85227 R11 4.08636 0.00371 0.00000 0.15006 0.15010 4.23647 R12 2.12806 -0.01587 0.00000 -0.04789 -0.04789 2.08016 R13 2.12106 -0.01587 0.00000 -0.04663 -0.04663 2.07443 R14 2.87795 0.01396 0.00000 0.05007 0.05006 2.92801 R15 2.12108 -0.01588 0.00000 -0.04666 -0.04666 2.07443 R16 2.12805 -0.01587 0.00000 -0.04789 -0.04789 2.08016 R17 2.06536 -0.00796 0.00000 -0.01909 -0.01909 2.04627 R18 2.66166 0.00543 0.00000 -0.02353 -0.02341 2.63826 R19 2.81423 -0.00888 0.00000 -0.01734 -0.01734 2.79689 R20 2.06534 -0.00795 0.00000 -0.01907 -0.01907 2.04627 R21 2.81422 -0.00888 0.00000 -0.01734 -0.01734 2.79688 R22 2.30655 -0.02765 0.00000 -0.03349 -0.03349 2.27305 R23 2.30653 -0.02764 0.00000 -0.03348 -0.03348 2.27305 R24 2.66256 -0.00520 0.00000 -0.01688 -0.01688 2.64568 R25 2.66256 -0.00520 0.00000 -0.01688 -0.01688 2.64568 A1 2.10013 -0.00035 0.00000 -0.00445 -0.00474 2.09539 A2 2.10717 -0.00064 0.00000 -0.00723 -0.00748 2.09968 A3 2.06325 0.00060 0.00000 0.00594 0.00581 2.06906 A4 2.10012 -0.00035 0.00000 -0.00444 -0.00473 2.09539 A5 2.06328 0.00060 0.00000 0.00592 0.00579 2.06907 A6 2.10716 -0.00064 0.00000 -0.00723 -0.00747 2.09968 A7 2.09394 -0.00048 0.00000 -0.00905 -0.00918 2.08476 A8 2.09302 0.00040 0.00000 0.00076 0.00090 2.09391 A9 1.68863 0.00202 0.00000 0.01654 0.01651 1.70513 A10 2.02905 -0.00135 0.00000 0.00502 0.00499 2.03405 A11 1.71108 0.00027 0.00000 0.00058 0.00078 1.71186 A12 1.65521 0.00137 0.00000 -0.00900 -0.00915 1.64605 A13 2.09391 -0.00048 0.00000 -0.00903 -0.00916 2.08475 A14 2.09301 0.00040 0.00000 0.00076 0.00090 2.09391 A15 1.68862 0.00202 0.00000 0.01654 0.01651 1.70514 A16 2.02909 -0.00135 0.00000 0.00500 0.00497 2.03406 A17 1.71109 0.00027 0.00000 0.00057 0.00078 1.71187 A18 1.65521 0.00137 0.00000 -0.00900 -0.00916 1.64606 A19 1.87546 0.00005 0.00000 -0.00491 -0.00489 1.87057 A20 1.92127 0.00078 0.00000 0.00454 0.00458 1.92585 A21 1.98200 -0.00298 0.00000 -0.00894 -0.00897 1.97302 A22 1.85771 -0.00220 0.00000 -0.01055 -0.01058 1.84713 A23 1.90377 0.00255 0.00000 0.00569 0.00570 1.90947 A24 1.91893 0.00180 0.00000 0.01352 0.01348 1.93242 A25 1.98199 -0.00298 0.00000 -0.00894 -0.00897 1.97302 A26 1.92130 0.00077 0.00000 0.00453 0.00456 1.92586 A27 1.87546 0.00005 0.00000 -0.00492 -0.00490 1.87057 A28 1.91891 0.00181 0.00000 0.01353 0.01350 1.93241 A29 1.90377 0.00255 0.00000 0.00569 0.00570 1.90947 A30 1.85770 -0.00220 0.00000 -0.01055 -0.01058 1.84712 A31 1.54673 0.00198 0.00000 0.00192 0.00187 1.54860 A32 1.87756 0.00015 0.00000 -0.00446 -0.00442 1.87314 A33 1.74577 -0.00133 0.00000 -0.01908 -0.01898 1.72679 A34 2.20169 0.00037 0.00000 0.00887 0.00885 2.21054 A35 2.10327 -0.00292 0.00000 -0.00746 -0.00749 2.09578 A36 1.86748 0.00184 0.00000 0.00791 0.00771 1.87519 A37 1.87758 0.00014 0.00000 -0.00447 -0.00443 1.87315 A38 1.54668 0.00198 0.00000 0.00195 0.00190 1.54858 A39 1.74573 -0.00133 0.00000 -0.01908 -0.01898 1.72675 A40 2.20170 0.00037 0.00000 0.00887 0.00884 2.21054 A41 1.86748 0.00184 0.00000 0.00792 0.00772 1.87520 A42 2.10331 -0.00292 0.00000 -0.00747 -0.00751 2.09580 A43 1.88433 0.01184 0.00000 0.02313 0.02267 1.90700 A44 2.35204 -0.01730 0.00000 -0.05817 -0.05807 2.29397 A45 1.90272 -0.00777 0.00000 -0.01975 -0.02015 1.88257 A46 2.02839 0.02509 0.00000 0.07810 0.07819 2.10658 A47 2.35204 -0.01730 0.00000 -0.05817 -0.05807 2.29398 A48 1.90272 -0.00778 0.00000 -0.01976 -0.02015 1.88257 A49 2.02838 0.02509 0.00000 0.07810 0.07819 2.10657 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 -2.97277 0.00268 0.00000 0.03879 0.03892 -2.93385 D3 2.97272 -0.00268 0.00000 -0.03878 -0.03891 2.93381 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 0.01846 -0.00242 0.00000 -0.03981 -0.03974 -0.02128 D6 -2.72336 0.00195 0.00000 -0.03163 -0.03165 -2.75500 D7 1.82218 -0.00097 0.00000 -0.03121 -0.03108 1.79109 D8 -2.95357 0.00024 0.00000 -0.00115 -0.00101 -2.95457 D9 0.58780 0.00461 0.00000 0.00704 0.00708 0.59488 D10 -1.14985 0.00169 0.00000 0.00746 0.00765 -1.14220 D11 2.95357 -0.00024 0.00000 0.00115 0.00100 2.95458 D12 -0.58779 -0.00461 0.00000 -0.00704 -0.00709 -0.59488 D13 1.14986 -0.00169 0.00000 -0.00746 -0.00765 1.14221 D14 -0.01846 0.00242 0.00000 0.03981 0.03974 0.02127 D15 2.72336 -0.00195 0.00000 0.03163 0.03164 2.75500 D16 -1.82218 0.00097 0.00000 0.03120 0.03108 -1.79110 D17 1.54486 -0.00195 0.00000 -0.00404 -0.00401 1.54085 D18 -2.72214 -0.00412 0.00000 -0.01691 -0.01689 -2.73903 D19 -0.56218 -0.00334 0.00000 -0.00219 -0.00225 -0.56443 D20 -1.21132 0.00209 0.00000 0.00694 0.00697 -1.20435 D21 0.80487 -0.00008 0.00000 -0.00592 -0.00590 0.79896 D22 2.96483 0.00070 0.00000 0.00879 0.00874 2.97356 D23 -2.98165 0.00132 0.00000 0.01004 0.00997 -2.97168 D24 -0.96546 -0.00086 0.00000 -0.00283 -0.00291 -0.96837 D25 1.19450 -0.00007 0.00000 0.01189 0.01173 1.20623 D26 -3.05062 -0.00044 0.00000 -0.00319 -0.00315 -3.05377 D27 1.00406 -0.00162 0.00000 -0.01247 -0.01238 0.99168 D28 -0.94297 -0.00314 0.00000 -0.01189 -0.01179 -0.95476 D29 -0.92734 -0.00039 0.00000 -0.00848 -0.00847 -0.93581 D30 3.12734 -0.00158 0.00000 -0.01776 -0.01770 3.10964 D31 1.18031 -0.00309 0.00000 -0.01718 -0.01711 1.16320 D32 1.12181 -0.00145 0.00000 -0.00508 -0.00508 1.11674 D33 -1.10669 -0.00263 0.00000 -0.01435 -0.01430 -1.12100 D34 -3.05372 -0.00415 0.00000 -0.01377 -0.01371 -3.06744 D35 0.56226 0.00334 0.00000 0.00219 0.00225 0.56451 D36 2.72222 0.00412 0.00000 0.01691 0.01689 2.73911 D37 -1.54477 0.00195 0.00000 0.00404 0.00401 -1.54076 D38 -2.96475 -0.00070 0.00000 -0.00878 -0.00873 -2.97349 D39 -0.80480 0.00009 0.00000 0.00593 0.00591 -0.79889 D40 1.21139 -0.00209 0.00000 -0.00694 -0.00697 1.20443 D41 -1.19441 0.00007 0.00000 -0.01189 -0.01174 -1.20615 D42 0.96554 0.00086 0.00000 0.00283 0.00291 0.96845 D43 2.98174 -0.00132 0.00000 -0.01005 -0.00997 2.97176 D44 -1.00397 0.00162 0.00000 0.01247 0.01238 -0.99160 D45 3.05071 0.00044 0.00000 0.00319 0.00315 3.05386 D46 0.94304 0.00314 0.00000 0.01190 0.01180 0.95483 D47 -3.12722 0.00157 0.00000 0.01774 0.01767 -3.10955 D48 0.92746 0.00039 0.00000 0.00846 0.00845 0.93591 D49 -1.18021 0.00309 0.00000 0.01717 0.01709 -1.16312 D50 1.10677 0.00263 0.00000 0.01435 0.01430 1.12107 D51 -1.12173 0.00145 0.00000 0.00507 0.00507 -1.11666 D52 3.05379 0.00415 0.00000 0.01378 0.01372 3.06750 D53 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D54 -2.16132 -0.00023 0.00000 -0.00981 -0.00977 -2.17109 D55 2.09097 -0.00008 0.00000 -0.00805 -0.00804 2.08293 D56 -2.09109 0.00008 0.00000 0.00804 0.00804 -2.08305 D57 2.03085 -0.00015 0.00000 -0.00177 -0.00174 2.02911 D58 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D59 2.16117 0.00023 0.00000 0.00983 0.00979 2.17096 D60 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D61 -2.03099 0.00015 0.00000 0.00178 0.00175 -2.02924 D62 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D63 1.77219 0.00292 0.00000 0.00315 0.00308 1.77527 D64 -1.86272 0.00066 0.00000 0.02003 0.02000 -1.84271 D65 -1.77233 -0.00292 0.00000 -0.00312 -0.00306 -1.77539 D66 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D67 2.64818 -0.00226 0.00000 0.01690 0.01694 2.66513 D68 1.86266 -0.00066 0.00000 -0.02003 -0.02000 1.84266 D69 -2.64828 0.00226 0.00000 -0.01688 -0.01692 -2.66520 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.20253 0.00043 0.00000 -0.01895 -0.01929 -1.22182 D72 1.94923 -0.00152 0.00000 -0.04232 -0.04229 1.90694 D73 0.44415 0.00132 0.00000 -0.02987 -0.02999 0.41415 D74 -2.68728 -0.00063 0.00000 -0.05324 -0.05299 -2.74027 D75 3.12578 0.00022 0.00000 -0.00891 -0.00922 3.11656 D76 -0.00565 -0.00173 0.00000 -0.03228 -0.03221 -0.03787 D77 1.20252 -0.00042 0.00000 0.01897 0.01931 1.22183 D78 -1.94922 0.00153 0.00000 0.04233 0.04230 -1.90693 D79 -3.12579 -0.00022 0.00000 0.00892 0.00923 -3.11656 D80 0.00566 0.00173 0.00000 0.03228 0.03221 0.03787 D81 -0.44407 -0.00132 0.00000 0.02986 0.02998 -0.41409 D82 2.68737 0.00063 0.00000 0.05322 0.05297 2.74034 D83 0.00920 0.00288 0.00000 0.05262 0.05324 0.06244 D84 -3.12435 0.00157 0.00000 0.03490 0.03401 -3.09034 D85 -0.00920 -0.00288 0.00000 -0.05263 -0.05324 -0.06244 D86 3.12436 -0.00157 0.00000 -0.03491 -0.03402 3.09034 Item Value Threshold Converged? Maximum Force 0.027655 0.000450 NO RMS Force 0.006441 0.000300 NO Maximum Displacement 0.112947 0.001800 NO RMS Displacement 0.030482 0.001200 NO Predicted change in Energy=-1.075912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756804 -0.903521 0.028808 2 1 0 -3.266420 -1.448594 0.820910 3 6 0 -2.756815 0.497469 0.028833 4 1 0 -3.266454 1.042501 0.820949 5 6 0 -2.321662 -1.568583 -1.113607 6 1 0 -2.477543 -2.643025 -1.199753 7 6 0 -2.321660 1.162587 -1.113542 8 1 0 -2.477561 2.237030 -1.199633 9 6 0 -1.216934 -0.977694 -1.955386 10 1 0 -0.263693 -1.343445 -1.543970 11 1 0 -1.269202 -1.366011 -2.980817 12 6 0 -1.216907 0.571743 -1.955312 13 1 0 -1.269089 0.960154 -2.980712 14 1 0 -0.263677 0.937420 -1.543802 15 6 0 -3.959063 -0.901033 -2.491677 16 1 0 -3.546370 -1.547489 -3.256088 17 6 0 -3.959034 0.495071 -2.491686 18 1 0 -3.546261 1.141503 -3.256072 19 8 0 -5.541748 -2.443227 -1.437927 20 8 0 -5.541656 2.037349 -1.437965 21 8 0 -5.764421 -0.202931 -1.197377 22 6 0 -5.125027 -1.344601 -1.695235 23 6 0 -5.124978 0.938703 -1.695256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088227 0.000000 3 C 1.400991 2.162000 0.000000 4 H 2.161998 2.491095 1.088228 0.000000 5 C 1.391678 2.156229 2.400646 3.384214 0.000000 6 H 2.147841 2.476302 3.383803 4.276532 1.089104 7 C 2.400649 3.384219 1.391676 2.156226 2.731169 8 H 3.383801 4.276531 2.147832 2.476288 3.809776 9 C 2.512713 3.482809 2.912811 3.998720 1.509359 10 H 2.980397 3.823622 3.475390 4.505792 2.114505 11 H 3.388908 4.295210 3.839733 4.923757 2.152947 12 C 2.912803 3.998710 2.512701 3.482799 2.551460 13 H 3.839764 4.923792 3.388919 4.295216 3.314891 14 H 3.475320 4.505706 2.980348 3.823580 3.271149 15 C 2.792539 3.428237 3.123169 3.902631 2.241825 16 H 3.439280 4.087795 3.949172 4.838247 2.467910 17 C 3.123188 3.902671 2.792553 3.428250 2.973004 18 H 3.949151 4.838253 3.439274 4.087810 3.665291 19 O 3.503986 3.356897 4.307544 4.736009 3.352483 20 O 4.307614 4.736139 3.504007 3.356927 4.845236 21 O 3.322667 3.444585 3.322626 3.444500 3.704674 22 C 2.962322 3.129891 3.460355 3.934937 2.871814 23 C 3.460410 3.935037 2.962325 3.129884 3.805703 6 7 8 9 10 6 H 0.000000 7 C 3.809779 0.000000 8 H 4.880056 1.089103 0.000000 9 C 2.221136 2.551455 3.534798 0.000000 10 H 2.590082 3.271191 4.223693 1.100775 0.000000 11 H 2.502607 3.314844 4.196982 1.097739 1.753877 12 C 3.534800 1.509355 2.221144 1.549437 2.178478 13 H 4.197032 2.152954 2.502611 2.193004 2.895103 14 H 4.223643 2.114502 2.590120 2.178477 2.280865 15 C 2.626501 2.973025 3.702928 2.795131 3.840525 16 H 2.563417 3.665369 4.437786 2.728142 3.707957 17 C 3.702912 2.241841 2.626516 3.158443 4.234838 18 H 4.437708 2.467899 2.563443 3.407130 4.458868 19 O 3.079936 4.845213 5.599182 4.595603 5.392460 20 O 5.599236 3.352437 3.079830 5.297304 6.268803 21 O 4.093609 3.704628 4.093515 4.674876 5.628401 22 C 2.990080 3.805683 4.481381 3.933890 4.863687 23 C 4.481430 2.871778 2.990002 4.360395 5.372446 11 12 13 14 15 11 H 0.000000 12 C 2.193009 0.000000 13 H 2.326165 1.097739 0.000000 14 H 2.895149 1.100776 1.753876 0.000000 15 C 2.773232 3.158509 3.307436 4.234886 0.000000 16 H 2.300913 3.407281 3.398546 4.459010 1.082841 17 C 3.307276 2.795145 2.773311 3.840550 1.396105 18 H 3.398292 2.728093 2.300917 3.707947 2.219608 19 O 4.668571 5.297357 5.676161 6.268813 2.448191 20 O 5.676013 4.595553 4.668537 5.392412 3.499857 21 O 4.973973 4.674877 4.974038 5.628374 2.328492 22 C 4.064550 4.360438 4.672537 5.372455 1.480048 23 C 4.672407 3.933867 4.064570 4.863660 2.319110 16 17 18 19 20 16 H 0.000000 17 C 2.219606 0.000000 18 H 2.688991 1.082839 0.000000 19 O 2.844221 3.499855 4.487528 0.000000 20 O 4.487516 2.448192 2.844232 4.480576 0.000000 21 O 3.311476 2.328490 3.311489 2.264149 2.264148 22 C 2.229257 2.319109 3.333080 1.202848 3.417214 23 C 3.333069 1.480045 2.229264 3.417216 1.202848 21 22 23 21 O 0.000000 22 C 1.400034 0.000000 23 C 1.400036 2.283304 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.901296 -0.700546 1.453118 2 1 0 0.408382 -1.245627 2.255715 3 6 0 0.901272 0.700445 1.453151 4 1 0 0.408325 1.245468 2.255767 5 6 0 1.312429 -1.365598 0.301839 6 1 0 1.154789 -2.440041 0.218971 7 6 0 1.312406 1.365572 0.301919 8 1 0 1.154727 2.440014 0.219116 9 6 0 2.399283 -0.774694 -0.562884 10 1 0 3.360933 -1.140438 -0.171518 11 1 0 2.325560 -1.163007 -1.586997 12 6 0 2.399298 0.774743 -0.562802 13 1 0 2.325653 1.163158 -1.586882 14 1 0 3.360931 1.140427 -0.171339 15 6 0 -0.353474 -0.698057 -1.041640 16 1 0 0.043129 -1.344505 -1.814529 17 6 0 -0.353458 0.698047 -1.041643 18 1 0 0.043213 1.344486 -1.814501 19 8 0 -1.913734 -2.240271 0.045009 20 8 0 -1.913685 2.240305 0.044992 21 8 0 -2.131342 0.000021 0.290180 22 6 0 -1.502502 -1.141640 -0.220962 23 6 0 -1.502475 1.141664 -0.220973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2336456 0.8526695 0.6477475 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.9547894002 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= 215 RedAO= T EigKep= 8.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000002 -0.008737 -0.000005 Ang= -1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682262846 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 0.003543742 0.000315375 0.005090805 2 1 -0.000701243 0.000699572 -0.001654016 3 6 0.003543127 -0.000316212 0.005092694 4 1 -0.000700734 -0.000699455 -0.001653814 5 6 -0.005962792 -0.000963809 -0.002121164 6 1 0.000738930 0.000971330 0.001541968 7 6 -0.005963138 0.000964305 -0.002119711 8 1 0.000739465 -0.000971392 0.001540540 9 6 0.003729516 -0.003503116 -0.002035054 10 1 -0.001421675 0.000238934 -0.000727424 11 1 0.000829728 -0.000321531 0.001751671 12 6 0.003731373 0.003502363 -0.002036322 13 1 0.000828677 0.000321813 0.001752179 14 1 -0.001421773 -0.000238701 -0.000727289 15 6 0.000744930 -0.001545337 -0.000829962 16 1 -0.001372978 0.000601980 0.000123340 17 6 0.000745835 0.001544964 -0.000828015 18 1 -0.001374988 -0.000601403 0.000121525 19 8 0.002332866 -0.000351915 -0.002837198 20 8 0.002332946 0.000352088 -0.002837606 21 8 0.006899341 -0.000000524 0.000367176 22 6 -0.005910575 -0.001598865 0.001512579 23 6 -0.005910580 0.001599538 0.001513097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006899341 RMS 0.002450106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004583122 RMS 0.001068589 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02967 0.00085 0.00188 0.00716 0.00834 Eigenvalues --- 0.01321 0.01472 0.01484 0.01679 0.01739 Eigenvalues --- 0.02077 0.02432 0.02819 0.03044 0.03285 Eigenvalues --- 0.03594 0.03831 0.03940 0.04164 0.04175 Eigenvalues --- 0.04385 0.04798 0.04899 0.05255 0.06596 Eigenvalues --- 0.06990 0.07643 0.07716 0.08560 0.09291 Eigenvalues --- 0.10124 0.11187 0.11488 0.12002 0.12009 Eigenvalues --- 0.13251 0.14977 0.17859 0.18057 0.22978 Eigenvalues --- 0.24488 0.25477 0.26797 0.27656 0.27719 Eigenvalues --- 0.28523 0.29234 0.29429 0.29446 0.31365 Eigenvalues --- 0.32106 0.32956 0.32956 0.33275 0.33391 Eigenvalues --- 0.34422 0.34819 0.34972 0.40793 0.41849 Eigenvalues --- 0.44138 0.80584 0.82121 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D9 1 0.54386 0.54383 0.14994 -0.14993 -0.14467 D12 D19 D35 D6 D15 1 0.14467 0.13810 -0.13809 -0.13651 0.13651 RFO step: Lambda0=4.030419418D-05 Lambda=-2.19531563D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02064309 RMS(Int)= 0.00087166 Iteration 2 RMS(Cart)= 0.00104649 RMS(Int)= 0.00027026 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00027026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05645 -0.00122 0.00000 -0.00277 -0.00277 2.05368 R2 2.64749 -0.00069 0.00000 0.00258 0.00250 2.64999 R3 2.62989 0.00209 0.00000 -0.00062 -0.00066 2.62923 R4 2.05645 -0.00122 0.00000 -0.00277 -0.00277 2.05368 R5 2.62989 0.00209 0.00000 -0.00062 -0.00066 2.62923 R6 2.05811 -0.00119 0.00000 -0.00294 -0.00294 2.05517 R7 2.85227 0.00270 0.00000 0.01052 0.01055 2.86282 R8 4.23644 0.00171 0.00000 0.04233 0.04233 4.27877 R9 2.05811 -0.00119 0.00000 -0.00294 -0.00294 2.05517 R10 2.85227 0.00270 0.00000 0.01053 0.01055 2.86282 R11 4.23647 0.00172 0.00000 0.04230 0.04230 4.27876 R12 2.08016 -0.00158 0.00000 -0.00403 -0.00403 2.07613 R13 2.07443 -0.00157 0.00000 -0.00381 -0.00381 2.07062 R14 2.92801 0.00320 0.00000 0.01590 0.01597 2.94398 R15 2.07443 -0.00157 0.00000 -0.00380 -0.00380 2.07062 R16 2.08016 -0.00158 0.00000 -0.00403 -0.00403 2.07613 R17 2.04627 -0.00097 0.00000 -0.00207 -0.00207 2.04421 R18 2.63826 0.00138 0.00000 -0.00364 -0.00365 2.63461 R19 2.79689 -0.00041 0.00000 -0.00127 -0.00128 2.79561 R20 2.04627 -0.00096 0.00000 -0.00206 -0.00206 2.04421 R21 2.79688 -0.00041 0.00000 -0.00126 -0.00127 2.79561 R22 2.27305 -0.00110 0.00000 -0.00073 -0.00073 2.27233 R23 2.27305 -0.00110 0.00000 -0.00073 -0.00073 2.27232 R24 2.64568 -0.00024 0.00000 -0.00107 -0.00106 2.64463 R25 2.64568 -0.00024 0.00000 -0.00107 -0.00106 2.64463 A1 2.09539 -0.00009 0.00000 -0.00421 -0.00466 2.09073 A2 2.09968 -0.00024 0.00000 -0.00372 -0.00413 2.09555 A3 2.06906 0.00011 0.00000 -0.00037 -0.00043 2.06863 A4 2.09539 -0.00009 0.00000 -0.00421 -0.00466 2.09073 A5 2.06907 0.00011 0.00000 -0.00037 -0.00044 2.06863 A6 2.09968 -0.00024 0.00000 -0.00371 -0.00413 2.09556 A7 2.08476 -0.00028 0.00000 -0.00805 -0.00841 2.07635 A8 2.09391 -0.00014 0.00000 -0.00628 -0.00638 2.08753 A9 1.70513 0.00108 0.00000 0.02034 0.02046 1.72559 A10 2.03405 -0.00014 0.00000 0.00216 0.00208 2.03612 A11 1.71186 0.00013 0.00000 0.00932 0.00938 1.72124 A12 1.64605 0.00018 0.00000 0.00080 0.00075 1.64680 A13 2.08475 -0.00028 0.00000 -0.00804 -0.00840 2.07635 A14 2.09391 -0.00014 0.00000 -0.00628 -0.00638 2.08752 A15 1.70514 0.00108 0.00000 0.02035 0.02046 1.72560 A16 2.03406 -0.00014 0.00000 0.00214 0.00206 2.03613 A17 1.71187 0.00013 0.00000 0.00932 0.00937 1.72124 A18 1.64606 0.00018 0.00000 0.00080 0.00075 1.64680 A19 1.87057 -0.00001 0.00000 -0.00292 -0.00292 1.86765 A20 1.92585 0.00015 0.00000 0.00295 0.00298 1.92882 A21 1.97302 -0.00067 0.00000 -0.00455 -0.00462 1.96840 A22 1.84713 -0.00046 0.00000 -0.00274 -0.00274 1.84438 A23 1.90947 0.00048 0.00000 -0.00096 -0.00101 1.90846 A24 1.93242 0.00051 0.00000 0.00789 0.00796 1.94038 A25 1.97302 -0.00067 0.00000 -0.00454 -0.00462 1.96840 A26 1.92586 0.00015 0.00000 0.00294 0.00297 1.92883 A27 1.87057 -0.00001 0.00000 -0.00293 -0.00292 1.86765 A28 1.93241 0.00051 0.00000 0.00790 0.00797 1.94038 A29 1.90947 0.00048 0.00000 -0.00096 -0.00101 1.90846 A30 1.84712 -0.00046 0.00000 -0.00273 -0.00274 1.84439 A31 1.54860 0.00072 0.00000 0.01400 0.01389 1.56249 A32 1.87314 -0.00007 0.00000 -0.00263 -0.00266 1.87048 A33 1.72679 -0.00033 0.00000 -0.01512 -0.01490 1.71189 A34 2.21054 0.00010 0.00000 0.00008 0.00024 2.21078 A35 2.09578 -0.00065 0.00000 -0.00107 -0.00072 2.09506 A36 1.87519 0.00033 0.00000 0.00154 0.00100 1.87619 A37 1.87315 -0.00007 0.00000 -0.00263 -0.00265 1.87049 A38 1.54858 0.00072 0.00000 0.01403 0.01393 1.56250 A39 1.72675 -0.00033 0.00000 -0.01510 -0.01488 1.71187 A40 2.21054 0.00010 0.00000 0.00007 0.00023 2.21077 A41 1.87520 0.00033 0.00000 0.00154 0.00100 1.87619 A42 2.09580 -0.00065 0.00000 -0.00109 -0.00074 2.09506 A43 1.90700 0.00215 0.00000 0.00364 0.00173 1.90872 A44 2.29397 -0.00313 0.00000 -0.01117 -0.01054 2.28343 A45 1.88257 -0.00145 0.00000 -0.00687 -0.00812 1.87445 A46 2.10658 0.00458 0.00000 0.01804 0.01867 2.12525 A47 2.29398 -0.00313 0.00000 -0.01117 -0.01055 2.28343 A48 1.88257 -0.00146 0.00000 -0.00687 -0.00812 1.87445 A49 2.10657 0.00458 0.00000 0.01805 0.01868 2.12525 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.93385 0.00119 0.00000 0.04513 0.04518 -2.88866 D3 2.93381 -0.00119 0.00000 -0.04510 -0.04515 2.88865 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 -0.02128 -0.00125 0.00000 -0.05646 -0.05631 -0.07759 D6 -2.75500 0.00032 0.00000 -0.02335 -0.02341 -2.77841 D7 1.79109 -0.00051 0.00000 -0.03518 -0.03511 1.75598 D8 -2.95457 -0.00008 0.00000 -0.01117 -0.01095 -2.96552 D9 0.59488 0.00150 0.00000 0.02193 0.02195 0.61683 D10 -1.14220 0.00067 0.00000 0.01010 0.01024 -1.13196 D11 2.95458 0.00008 0.00000 0.01117 0.01095 2.96553 D12 -0.59488 -0.00150 0.00000 -0.02194 -0.02196 -0.61684 D13 1.14221 -0.00067 0.00000 -0.01011 -0.01025 1.13196 D14 0.02127 0.00125 0.00000 0.05646 0.05631 0.07759 D15 2.75500 -0.00032 0.00000 0.02334 0.02340 2.77840 D16 -1.79110 0.00051 0.00000 0.03518 0.03511 -1.75598 D17 1.54085 -0.00100 0.00000 -0.02541 -0.02541 1.51543 D18 -2.73903 -0.00147 0.00000 -0.02875 -0.02875 -2.76778 D19 -0.56443 -0.00118 0.00000 -0.01945 -0.01940 -0.58383 D20 -1.20435 0.00056 0.00000 0.00901 0.00907 -1.19528 D21 0.79896 0.00009 0.00000 0.00568 0.00573 0.80470 D22 2.97356 0.00038 0.00000 0.01497 0.01508 2.98864 D23 -2.97168 0.00034 0.00000 -0.00233 -0.00232 -2.97400 D24 -0.96837 -0.00013 0.00000 -0.00567 -0.00565 -0.97403 D25 1.20623 0.00016 0.00000 0.00363 0.00369 1.20992 D26 -3.05377 -0.00023 0.00000 -0.00321 -0.00311 -3.05688 D27 0.99168 -0.00059 0.00000 -0.00803 -0.00810 0.98358 D28 -0.95476 -0.00080 0.00000 -0.00293 -0.00260 -0.95736 D29 -0.93581 -0.00022 0.00000 -0.00424 -0.00412 -0.93993 D30 3.10964 -0.00058 0.00000 -0.00906 -0.00911 3.10053 D31 1.16320 -0.00078 0.00000 -0.00396 -0.00361 1.15959 D32 1.11674 -0.00030 0.00000 -0.00039 -0.00032 1.11642 D33 -1.12100 -0.00066 0.00000 -0.00521 -0.00531 -1.12631 D34 -3.06744 -0.00087 0.00000 -0.00011 0.00019 -3.06724 D35 0.56451 0.00118 0.00000 0.01942 0.01937 0.58388 D36 2.73911 0.00147 0.00000 0.02872 0.02872 2.76783 D37 -1.54076 0.00100 0.00000 0.02538 0.02539 -1.51538 D38 -2.97349 -0.00038 0.00000 -0.01501 -0.01511 -2.98860 D39 -0.79889 -0.00009 0.00000 -0.00571 -0.00577 -0.80465 D40 1.20443 -0.00056 0.00000 -0.00905 -0.00910 1.19532 D41 -1.20615 -0.00016 0.00000 -0.00367 -0.00373 -1.20988 D42 0.96845 0.00013 0.00000 0.00563 0.00562 0.97407 D43 2.97176 -0.00034 0.00000 0.00229 0.00228 2.97405 D44 -0.99160 0.00059 0.00000 0.00799 0.00806 -0.98353 D45 3.05386 0.00023 0.00000 0.00316 0.00307 3.05693 D46 0.95483 0.00080 0.00000 0.00290 0.00256 0.95740 D47 -3.10955 0.00058 0.00000 0.00901 0.00906 -3.10049 D48 0.93591 0.00022 0.00000 0.00418 0.00407 0.93997 D49 -1.16312 0.00078 0.00000 0.00391 0.00356 -1.15955 D50 1.12107 0.00066 0.00000 0.00517 0.00527 1.12635 D51 -1.11666 0.00030 0.00000 0.00035 0.00028 -1.11638 D52 3.06750 0.00087 0.00000 0.00008 -0.00023 3.06728 D53 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 D54 -2.17109 -0.00009 0.00000 -0.00658 -0.00660 -2.17769 D55 2.08293 -0.00011 0.00000 -0.00726 -0.00729 2.07564 D56 -2.08305 0.00011 0.00000 0.00730 0.00733 -2.07571 D57 2.02911 0.00002 0.00000 0.00070 0.00071 2.02982 D58 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D59 2.17096 0.00009 0.00000 0.00663 0.00666 2.17762 D60 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D61 -2.02924 -0.00002 0.00000 -0.00065 -0.00066 -2.02989 D62 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D63 1.77527 0.00094 0.00000 0.01659 0.01653 1.79180 D64 -1.84271 0.00027 0.00000 0.01748 0.01743 -1.82528 D65 -1.77539 -0.00094 0.00000 -0.01650 -0.01644 -1.79183 D66 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D67 2.66513 -0.00067 0.00000 0.00095 0.00097 2.66609 D68 1.84266 -0.00027 0.00000 -0.01746 -0.01741 1.82525 D69 -2.66520 0.00067 0.00000 -0.00089 -0.00091 -2.66611 D70 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D71 -1.22182 -0.00047 0.00000 -0.06839 -0.06839 -1.29021 D72 1.90694 -0.00095 0.00000 -0.06738 -0.06726 1.83968 D73 0.41415 0.00004 0.00000 -0.06113 -0.06105 0.35310 D74 -2.74027 -0.00043 0.00000 -0.06012 -0.05993 -2.80020 D75 3.11656 -0.00036 0.00000 -0.05994 -0.05989 3.05667 D76 -0.03787 -0.00083 0.00000 -0.05893 -0.05877 -0.09664 D77 1.22183 0.00048 0.00000 0.06839 0.06839 1.29022 D78 -1.90693 0.00095 0.00000 0.06737 0.06726 -1.83967 D79 -3.11656 0.00036 0.00000 0.05995 0.05990 -3.05666 D80 0.03787 0.00083 0.00000 0.05893 0.05877 0.09665 D81 -0.41409 -0.00004 0.00000 0.06108 0.06101 -0.35309 D82 2.74034 0.00043 0.00000 0.06006 0.05988 2.80021 D83 0.06244 0.00146 0.00000 0.09738 0.09742 0.15986 D84 -3.09034 0.00099 0.00000 0.09803 0.09818 -2.99216 D85 -0.06244 -0.00146 0.00000 -0.09738 -0.09742 -0.15986 D86 3.09034 -0.00099 0.00000 -0.09804 -0.09819 2.99215 Item Value Threshold Converged? Maximum Force 0.004583 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.128197 0.001800 NO RMS Displacement 0.020625 0.001200 NO Predicted change in Energy=-1.202199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735365 -0.904178 0.041405 2 1 0 -3.264940 -1.444124 0.821829 3 6 0 -2.735365 0.498134 0.041433 4 1 0 -3.264943 1.038049 0.821876 5 6 0 -2.323941 -1.568545 -1.109742 6 1 0 -2.475694 -2.643134 -1.180377 7 6 0 -2.323933 1.162547 -1.109686 8 1 0 -2.475683 2.237139 -1.180279 9 6 0 -1.212486 -0.981928 -1.955669 10 1 0 -0.264017 -1.345914 -1.537418 11 1 0 -1.257154 -1.377695 -2.976447 12 6 0 -1.212465 0.575959 -1.955615 13 1 0 -1.257083 0.971797 -2.976368 14 1 0 -0.264002 0.939889 -1.537302 15 6 0 -3.974980 -0.900055 -2.507567 16 1 0 -3.573147 -1.546054 -3.276586 17 6 0 -3.974955 0.494120 -2.507557 18 1 0 -3.573090 1.140114 -3.276564 19 8 0 -5.562989 -2.445837 -1.483153 20 8 0 -5.562919 2.039945 -1.483137 21 8 0 -5.707105 -0.202945 -1.129539 22 6 0 -5.128379 -1.344846 -1.694933 23 6 0 -5.128343 0.938942 -1.694922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086763 0.000000 3 C 1.402312 2.159128 0.000000 4 H 2.159128 2.482173 1.086763 0.000000 5 C 1.391328 2.152191 2.401174 3.378013 0.000000 6 H 2.141063 2.463608 3.380505 4.264158 1.087548 7 C 2.401174 3.378014 1.391329 2.152193 2.731092 8 H 3.380506 4.264160 2.141063 2.463610 3.809361 9 C 2.512670 3.484349 2.915160 4.000956 1.514940 10 H 2.965700 3.818538 3.464224 4.500568 2.115599 11 H 3.393634 4.296803 3.848563 4.928924 2.158482 12 C 2.915153 4.000948 2.512664 3.484344 2.559254 13 H 3.848578 4.928942 3.393641 4.296807 3.328035 14 H 3.464179 4.500517 2.965668 3.818509 3.273897 15 C 2.834418 3.447470 3.160535 3.917345 2.264227 16 H 3.481803 4.111252 3.986206 4.854892 2.501246 17 C 3.160542 3.917362 2.834422 3.447478 2.989033 18 H 3.986206 4.854902 3.481814 4.111276 3.686777 19 O 3.563208 3.405496 4.357383 4.767771 3.376464 20 O 4.357425 4.767841 3.563223 3.405521 4.863291 21 O 3.270180 3.363411 3.270157 3.363368 3.648432 22 C 2.989243 3.133106 3.483972 3.935087 2.873563 23 C 3.484002 3.935138 2.989245 3.133107 3.807177 6 7 8 9 10 6 H 0.000000 7 C 3.809362 0.000000 8 H 4.880273 1.087548 0.000000 9 C 2.226292 2.559252 3.543909 0.000000 10 H 2.588778 3.273925 4.225788 1.098642 0.000000 11 H 2.512378 3.328008 4.216403 1.095725 1.748752 12 C 3.543911 1.514940 2.226294 1.557887 2.183584 13 H 4.216435 2.158485 2.512372 2.204735 2.903196 14 H 4.225758 2.115596 2.588795 2.183583 2.285803 15 C 2.654736 2.989039 3.721769 2.818274 3.861506 16 H 2.608080 3.686802 4.462228 2.763292 3.743675 17 C 3.721768 2.264224 2.654731 3.180335 4.254169 18 H 4.462202 2.501251 2.608098 3.438064 4.489425 19 O 3.108374 4.863270 5.617246 4.614453 5.412197 20 O 5.617282 3.376436 3.108317 5.318014 6.288509 21 O 4.049584 3.648399 4.049528 4.635829 5.576733 22 C 2.997843 3.807158 4.486901 3.941309 4.866912 23 C 4.486934 2.873537 2.997795 4.369401 5.376527 11 12 13 14 15 11 H 0.000000 12 C 2.204735 0.000000 13 H 2.349492 1.095726 0.000000 14 H 2.903219 1.098641 1.748754 0.000000 15 C 2.799030 3.180371 3.333252 4.254194 0.000000 16 H 2.341421 3.438128 3.434218 4.489484 1.081747 17 C 3.333165 2.818278 2.799069 3.861513 1.394175 18 H 3.434093 2.763283 2.341439 3.743687 2.217016 19 O 4.680926 5.318039 5.696555 6.288509 2.441442 20 O 5.696476 4.614428 4.680908 5.412170 3.494940 21 O 4.959150 4.635827 4.959183 5.576712 2.320599 22 C 4.077958 4.369421 4.689973 5.376526 1.479373 23 C 4.689905 3.941297 4.077969 4.866894 2.317875 16 17 18 19 20 16 H 0.000000 17 C 2.217018 0.000000 18 H 2.686168 1.081747 0.000000 19 O 2.825860 3.494940 4.476055 0.000000 20 O 4.476052 2.441442 2.825862 4.485782 0.000000 21 O 3.311727 2.320599 3.311729 2.275165 2.275165 22 C 2.227299 2.317874 3.330993 1.202463 3.419136 23 C 3.330991 1.479373 2.227301 3.419137 1.202463 21 22 23 21 O 0.000000 22 C 1.399475 0.000000 23 C 1.399476 2.283788 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.931961 -0.701183 1.460274 2 1 0 0.424536 -1.241132 2.255277 3 6 0 0.931944 0.701129 1.460296 4 1 0 0.424503 1.241041 2.255313 5 6 0 1.310875 -1.365552 0.298021 6 1 0 1.157211 -2.440143 0.231685 7 6 0 1.310851 1.365540 0.298064 8 1 0 1.157164 2.440130 0.231759 9 6 0 2.398108 -0.778925 -0.578813 10 1 0 3.357963 -1.142898 -0.187383 11 1 0 2.324773 -1.174697 -1.597930 12 6 0 2.398112 0.778962 -0.578767 13 1 0 2.324816 1.174794 -1.597865 14 1 0 3.357953 1.142906 -0.187279 15 6 0 -0.378807 -0.697088 -1.052850 16 1 0 0.001261 -1.343087 -1.832856 17 6 0 -0.378799 0.697086 -1.052847 18 1 0 0.001285 1.343081 -1.832849 19 8 0 -1.937377 -2.242885 0.015800 20 8 0 -1.937362 2.242897 0.015793 21 8 0 -2.071526 0.000007 0.373315 22 6 0 -1.508905 -1.141890 -0.208117 23 6 0 -1.508897 1.141898 -0.208118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248778 0.8479851 0.6465215 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4926737716 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= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000003 -0.003829 -0.000002 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683387293 A.U. after 13 cycles NFock= 13 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 0.000072510 -0.000258324 0.000438777 2 1 0.000057626 0.000043343 -0.000016914 3 6 0.000072485 0.000258623 0.000438292 4 1 0.000057650 -0.000043321 -0.000016893 5 6 -0.000374642 0.000090154 -0.000245896 6 1 0.000101193 0.000037373 0.000025642 7 6 -0.000374549 -0.000090419 -0.000245195 8 1 0.000101289 -0.000037357 0.000025576 9 6 0.000393716 -0.000436639 -0.000221012 10 1 -0.000327020 0.000171886 -0.000142110 11 1 0.000050900 0.000109140 0.000351756 12 6 0.000393710 0.000436578 -0.000221519 13 1 0.000050736 -0.000109459 0.000352319 14 1 -0.000326863 -0.000171666 -0.000142222 15 6 0.000273567 -0.000508962 -0.000269945 16 1 -0.000241306 0.000096883 -0.000094729 17 6 0.000273400 0.000509018 -0.000269894 18 1 -0.000241581 -0.000096704 -0.000094687 19 8 0.000447991 0.001064685 -0.000366056 20 8 0.000447603 -0.001063843 -0.000365737 21 8 -0.000538593 -0.000000061 0.000312606 22 6 -0.000185160 -0.001010273 0.000384241 23 6 -0.000184662 0.001009345 0.000383601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064685 RMS 0.000362208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202918 RMS 0.000170784 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02955 0.00085 0.00188 0.00716 0.00990 Eigenvalues --- 0.01320 0.01483 0.01492 0.01703 0.01738 Eigenvalues --- 0.02077 0.02431 0.02827 0.03043 0.03278 Eigenvalues --- 0.03594 0.03835 0.03939 0.04158 0.04162 Eigenvalues --- 0.04383 0.04797 0.04896 0.05255 0.06594 Eigenvalues --- 0.06975 0.07642 0.07716 0.08559 0.09286 Eigenvalues --- 0.10112 0.11185 0.11476 0.11958 0.11977 Eigenvalues --- 0.13236 0.14971 0.17852 0.18054 0.22908 Eigenvalues --- 0.24438 0.25453 0.26797 0.27655 0.27719 Eigenvalues --- 0.28514 0.29214 0.29436 0.29444 0.31371 Eigenvalues --- 0.32103 0.32951 0.32956 0.33273 0.33390 Eigenvalues --- 0.34398 0.34818 0.34969 0.40789 0.41832 Eigenvalues --- 0.44120 0.80577 0.82203 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D9 1 0.54445 0.54442 0.14940 -0.14939 -0.14482 D12 D19 D35 D15 D6 1 0.14482 0.13788 -0.13788 0.13494 -0.13494 RFO step: Lambda0=1.510685013D-06 Lambda=-1.83493430D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176935 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05368 -0.00006 0.00000 -0.00017 -0.00017 2.05352 R2 2.64999 0.00017 0.00000 0.00145 0.00145 2.65144 R3 2.62923 0.00029 0.00000 -0.00026 -0.00026 2.62897 R4 2.05368 -0.00006 0.00000 -0.00017 -0.00017 2.05352 R5 2.62923 0.00029 0.00000 -0.00026 -0.00026 2.62897 R6 2.05517 -0.00005 0.00000 -0.00011 -0.00011 2.05506 R7 2.86282 0.00006 0.00000 0.00024 0.00024 2.86306 R8 4.27877 0.00010 0.00000 0.00718 0.00718 4.28595 R9 2.05517 -0.00005 0.00000 -0.00011 -0.00011 2.05506 R10 2.86282 0.00006 0.00000 0.00024 0.00024 2.86306 R11 4.27876 0.00010 0.00000 0.00716 0.00716 4.28593 R12 2.07613 -0.00039 0.00000 -0.00131 -0.00131 2.07482 R13 2.07062 -0.00038 0.00000 -0.00129 -0.00129 2.06933 R14 2.94398 0.00010 0.00000 0.00066 0.00066 2.94464 R15 2.07062 -0.00038 0.00000 -0.00129 -0.00129 2.06933 R16 2.07613 -0.00039 0.00000 -0.00131 -0.00131 2.07482 R17 2.04421 -0.00008 0.00000 -0.00017 -0.00017 2.04403 R18 2.63461 0.00018 0.00000 -0.00037 -0.00037 2.63424 R19 2.79561 0.00003 0.00000 0.00026 0.00026 2.79587 R20 2.04421 -0.00008 0.00000 -0.00017 -0.00017 2.04403 R21 2.79561 0.00003 0.00000 0.00026 0.00026 2.79587 R22 2.27233 -0.00120 0.00000 -0.00154 -0.00154 2.27078 R23 2.27232 -0.00120 0.00000 -0.00154 -0.00154 2.27078 R24 2.64463 0.00029 0.00000 0.00124 0.00124 2.64587 R25 2.64463 0.00029 0.00000 0.00124 0.00124 2.64587 A1 2.09073 0.00000 0.00000 -0.00028 -0.00028 2.09046 A2 2.09555 0.00006 0.00000 0.00046 0.00046 2.09602 A3 2.06863 -0.00006 0.00000 -0.00022 -0.00022 2.06841 A4 2.09073 0.00000 0.00000 -0.00028 -0.00028 2.09045 A5 2.06863 -0.00006 0.00000 -0.00022 -0.00022 2.06841 A6 2.09556 0.00006 0.00000 0.00046 0.00046 2.09601 A7 2.07635 -0.00004 0.00000 0.00003 0.00003 2.07638 A8 2.08753 0.00000 0.00000 -0.00001 -0.00001 2.08752 A9 1.72559 0.00018 0.00000 0.00160 0.00160 1.72720 A10 2.03612 -0.00002 0.00000 -0.00062 -0.00062 2.03550 A11 1.72124 0.00002 0.00000 0.00035 0.00035 1.72159 A12 1.64680 -0.00008 0.00000 -0.00063 -0.00063 1.64616 A13 2.07635 -0.00004 0.00000 0.00003 0.00003 2.07638 A14 2.08752 0.00000 0.00000 0.00000 0.00000 2.08753 A15 1.72560 0.00018 0.00000 0.00160 0.00160 1.72720 A16 2.03613 -0.00002 0.00000 -0.00062 -0.00062 2.03550 A17 1.72124 0.00002 0.00000 0.00036 0.00036 1.72160 A18 1.64680 -0.00008 0.00000 -0.00064 -0.00064 1.64616 A19 1.86765 0.00001 0.00000 -0.00027 -0.00027 1.86738 A20 1.92882 0.00001 0.00000 0.00038 0.00038 1.92920 A21 1.96840 0.00000 0.00000 -0.00013 -0.00013 1.96828 A22 1.84438 0.00000 0.00000 0.00027 0.00027 1.84465 A23 1.90846 -0.00002 0.00000 -0.00070 -0.00070 1.90776 A24 1.94038 0.00000 0.00000 0.00043 0.00042 1.94080 A25 1.96840 0.00000 0.00000 -0.00013 -0.00013 1.96828 A26 1.92883 0.00001 0.00000 0.00037 0.00037 1.92920 A27 1.86765 0.00001 0.00000 -0.00026 -0.00026 1.86739 A28 1.94038 0.00000 0.00000 0.00043 0.00043 1.94080 A29 1.90846 -0.00002 0.00000 -0.00070 -0.00070 1.90776 A30 1.84439 0.00000 0.00000 0.00027 0.00027 1.84465 A31 1.56249 0.00013 0.00000 0.00297 0.00296 1.56546 A32 1.87048 -0.00001 0.00000 -0.00045 -0.00045 1.87004 A33 1.71189 -0.00005 0.00000 -0.00323 -0.00323 1.70866 A34 2.21078 -0.00002 0.00000 0.00024 0.00024 2.21102 A35 2.09506 0.00002 0.00000 -0.00017 -0.00017 2.09489 A36 1.87619 -0.00003 0.00000 0.00000 0.00000 1.87619 A37 1.87049 -0.00001 0.00000 -0.00045 -0.00045 1.87004 A38 1.56250 0.00013 0.00000 0.00296 0.00296 1.56546 A39 1.71187 -0.00005 0.00000 -0.00320 -0.00321 1.70866 A40 2.21077 -0.00002 0.00000 0.00024 0.00024 2.21102 A41 1.87619 -0.00003 0.00000 -0.00001 -0.00001 1.87619 A42 2.09506 0.00002 0.00000 -0.00017 -0.00017 2.09489 A43 1.90872 -0.00030 0.00000 -0.00148 -0.00148 1.90724 A44 2.28343 -0.00023 0.00000 -0.00110 -0.00111 2.28232 A45 1.87445 0.00019 0.00000 0.00071 0.00071 1.87516 A46 2.12525 0.00004 0.00000 0.00043 0.00043 2.12567 A47 2.28343 -0.00023 0.00000 -0.00111 -0.00111 2.28232 A48 1.87445 0.00019 0.00000 0.00071 0.00071 1.87516 A49 2.12525 0.00004 0.00000 0.00043 0.00043 2.12567 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.88866 0.00002 0.00000 0.00012 0.00012 -2.88854 D3 2.88865 -0.00002 0.00000 -0.00010 -0.00010 2.88855 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -0.07759 -0.00006 0.00000 -0.00120 -0.00120 -0.07878 D6 -2.77841 0.00007 0.00000 0.00044 0.00044 -2.77797 D7 1.75598 0.00005 0.00000 0.00022 0.00022 1.75620 D8 -2.96552 -0.00003 0.00000 -0.00098 -0.00098 -2.96650 D9 0.61683 0.00010 0.00000 0.00066 0.00066 0.61749 D10 -1.13196 0.00008 0.00000 0.00044 0.00044 -1.13152 D11 2.96553 0.00003 0.00000 0.00098 0.00098 2.96651 D12 -0.61684 -0.00010 0.00000 -0.00065 -0.00065 -0.61749 D13 1.13196 -0.00008 0.00000 -0.00044 -0.00044 1.13152 D14 0.07759 0.00006 0.00000 0.00121 0.00121 0.07879 D15 2.77840 -0.00007 0.00000 -0.00043 -0.00043 2.77798 D16 -1.75598 -0.00005 0.00000 -0.00021 -0.00021 -1.75619 D17 1.51543 -0.00013 0.00000 -0.00181 -0.00181 1.51362 D18 -2.76778 -0.00012 0.00000 -0.00145 -0.00145 -2.76923 D19 -0.58383 -0.00011 0.00000 -0.00069 -0.00069 -0.58452 D20 -1.19528 0.00001 0.00000 -0.00037 -0.00037 -1.19565 D21 0.80470 0.00001 0.00000 -0.00001 -0.00001 0.80469 D22 2.98864 0.00002 0.00000 0.00075 0.00075 2.98939 D23 -2.97400 0.00003 0.00000 -0.00032 -0.00032 -2.97432 D24 -0.97403 0.00004 0.00000 0.00004 0.00004 -0.97398 D25 1.20992 0.00005 0.00000 0.00080 0.00080 1.21072 D26 -3.05688 0.00001 0.00000 0.00094 0.00094 -3.05594 D27 0.98358 -0.00001 0.00000 -0.00037 -0.00037 0.98321 D28 -0.95736 0.00005 0.00000 0.00101 0.00100 -0.95635 D29 -0.93993 0.00002 0.00000 0.00151 0.00151 -0.93842 D30 3.10053 0.00000 0.00000 0.00020 0.00020 3.10073 D31 1.15959 0.00006 0.00000 0.00157 0.00157 1.16117 D32 1.11642 -0.00001 0.00000 0.00080 0.00080 1.11722 D33 -1.12631 -0.00003 0.00000 -0.00051 -0.00051 -1.12681 D34 -3.06724 0.00003 0.00000 0.00087 0.00086 -3.06638 D35 0.58388 0.00011 0.00000 0.00062 0.00062 0.58450 D36 2.76783 0.00012 0.00000 0.00137 0.00137 2.76921 D37 -1.51538 0.00013 0.00000 0.00173 0.00173 -1.51364 D38 -2.98860 -0.00002 0.00000 -0.00082 -0.00082 -2.98942 D39 -0.80465 -0.00001 0.00000 -0.00006 -0.00006 -0.80472 D40 1.19532 -0.00001 0.00000 0.00030 0.00030 1.19562 D41 -1.20988 -0.00005 0.00000 -0.00087 -0.00087 -1.21075 D42 0.97407 -0.00004 0.00000 -0.00011 -0.00011 0.97396 D43 2.97405 -0.00003 0.00000 0.00025 0.00025 2.97429 D44 -0.98353 0.00001 0.00000 0.00031 0.00030 -0.98323 D45 3.05693 -0.00001 0.00000 -0.00100 -0.00100 3.05592 D46 0.95740 -0.00005 0.00000 -0.00106 -0.00106 0.95634 D47 -3.10049 0.00000 0.00000 -0.00026 -0.00026 -3.10075 D48 0.93997 -0.00002 0.00000 -0.00157 -0.00157 0.93841 D49 -1.15955 -0.00006 0.00000 -0.00163 -0.00163 -1.16118 D50 1.12635 0.00003 0.00000 0.00045 0.00045 1.12680 D51 -1.11638 0.00001 0.00000 -0.00085 -0.00085 -1.11723 D52 3.06728 -0.00003 0.00000 -0.00091 -0.00091 3.06637 D53 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D54 -2.17769 -0.00001 0.00000 -0.00068 -0.00068 -2.17837 D55 2.07564 0.00000 0.00000 -0.00083 -0.00083 2.07481 D56 -2.07571 0.00000 0.00000 0.00093 0.00093 -2.07478 D57 2.02982 -0.00001 0.00000 0.00021 0.00021 2.03002 D58 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D59 2.17762 0.00001 0.00000 0.00078 0.00078 2.17840 D60 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00002 D61 -2.02989 0.00001 0.00000 -0.00009 -0.00009 -2.02999 D62 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D63 1.79180 0.00015 0.00000 0.00374 0.00374 1.79554 D64 -1.82528 0.00008 0.00000 0.00382 0.00382 -1.82146 D65 -1.79183 -0.00015 0.00000 -0.00368 -0.00368 -1.79551 D66 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D67 2.66609 -0.00008 0.00000 0.00011 0.00011 2.66620 D68 1.82525 -0.00008 0.00000 -0.00378 -0.00378 1.82147 D69 -2.66611 0.00008 0.00000 -0.00007 -0.00008 -2.66618 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 -1.29021 -0.00012 0.00000 -0.00550 -0.00550 -1.29571 D72 1.83968 -0.00002 0.00000 -0.00204 -0.00204 1.83764 D73 0.35310 0.00001 0.00000 -0.00397 -0.00397 0.34913 D74 -2.80020 0.00010 0.00000 -0.00051 -0.00051 -2.80071 D75 3.05667 -0.00008 0.00000 -0.00375 -0.00375 3.05292 D76 -0.09664 0.00002 0.00000 -0.00028 -0.00028 -0.09692 D77 1.29022 0.00012 0.00000 0.00548 0.00548 1.29570 D78 -1.83967 0.00002 0.00000 0.00202 0.00202 -1.83765 D79 -3.05666 0.00008 0.00000 0.00374 0.00374 -3.05292 D80 0.09665 -0.00002 0.00000 0.00027 0.00027 0.09692 D81 -0.35309 -0.00001 0.00000 0.00394 0.00394 -0.34914 D82 2.80021 -0.00010 0.00000 0.00048 0.00048 2.80069 D83 0.15986 -0.00006 0.00000 0.00030 0.00030 0.16015 D84 -2.99216 0.00002 0.00000 0.00337 0.00337 -2.98879 D85 -0.15986 0.00006 0.00000 -0.00029 -0.00029 -0.16015 D86 2.99215 -0.00002 0.00000 -0.00336 -0.00336 2.98879 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.007741 0.001800 NO RMS Displacement 0.001770 0.001200 NO Predicted change in Energy=-8.419213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734426 -0.904553 0.042544 2 1 0 -3.263572 -1.444185 0.823355 3 6 0 -2.734408 0.498526 0.042567 4 1 0 -3.263540 1.038145 0.823397 5 6 0 -2.323830 -1.568591 -1.108923 6 1 0 -2.474707 -2.643263 -1.179317 7 6 0 -2.323802 1.162594 -1.108880 8 1 0 -2.474651 2.237272 -1.179234 9 6 0 -1.212342 -0.982114 -1.955128 10 1 0 -0.264551 -1.345126 -1.536318 11 1 0 -1.256361 -1.378094 -2.975118 12 6 0 -1.212333 0.576120 -1.955113 13 1 0 -1.256364 0.972120 -2.975095 14 1 0 -0.264531 0.939113 -1.536314 15 6 0 -3.976653 -0.899939 -2.510720 16 1 0 -3.577104 -1.546078 -3.280683 17 6 0 -3.976639 0.494039 -2.510684 18 1 0 -3.577089 1.140206 -3.280623 19 8 0 -5.562530 -2.445282 -1.485224 20 8 0 -5.562486 2.039359 -1.485105 21 8 0 -5.705556 -0.202970 -1.126503 22 6 0 -5.127762 -1.344791 -1.694631 23 6 0 -5.127740 0.938870 -1.694570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086676 0.000000 3 C 1.403079 2.159576 0.000000 4 H 2.159576 2.482330 1.086676 0.000000 5 C 1.391190 2.152275 2.401557 3.378163 0.000000 6 H 2.140913 2.463897 3.381018 4.264491 1.087492 7 C 2.401559 3.378164 1.391192 2.152275 2.731185 8 H 3.381019 4.264491 2.140913 2.463895 3.809499 9 C 2.512657 3.484396 2.915436 4.001132 1.515065 10 H 2.964319 3.817328 3.462965 4.499130 2.115002 11 H 3.393405 4.296703 3.848734 4.929066 2.158348 12 C 2.915440 4.001137 2.512660 3.484399 2.559541 13 H 3.848729 4.929060 3.393404 4.296703 3.328257 14 H 3.462987 4.499155 2.964334 3.817342 3.272913 15 C 2.839420 3.452642 3.165146 3.921866 2.268029 16 H 3.487907 4.117257 3.991808 4.860041 2.507538 17 C 3.165142 3.921860 2.839410 3.452631 2.991848 18 H 3.991811 4.860041 3.487902 4.117245 3.691142 19 O 3.564561 3.408363 4.358719 4.769628 3.376295 20 O 4.358699 4.769598 3.564544 3.408338 4.862891 21 O 3.269022 3.362416 3.269028 3.362427 3.647095 22 C 2.989923 3.134538 3.484798 3.936264 2.873182 23 C 3.484785 3.936244 2.989914 3.134526 3.806870 6 7 8 9 10 6 H 0.000000 7 C 3.809498 0.000000 8 H 4.880534 1.087492 0.000000 9 C 2.225952 2.559541 3.543992 0.000000 10 H 2.587933 3.272900 4.224408 1.097947 0.000000 11 H 2.511956 3.328268 4.216669 1.095042 1.747832 12 C 3.543991 1.515066 2.225951 1.558234 2.182858 13 H 4.216654 2.158347 2.511962 2.204836 2.902309 14 H 4.224422 2.115004 2.587925 2.182857 2.284239 15 C 2.658505 2.991841 3.724373 2.820788 3.863592 16 H 2.614352 3.691124 4.466008 2.768980 3.749159 17 C 3.724379 2.268014 2.658494 3.182610 4.255762 18 H 4.466024 2.507528 2.614337 3.442849 4.493594 19 O 3.109248 4.862897 5.617378 4.613654 5.411241 20 O 5.617369 3.376290 3.109253 5.317328 6.286929 21 O 4.049222 3.647099 4.049235 4.634938 5.574675 22 C 2.998379 3.806872 4.487294 3.940800 4.865786 23 C 4.487287 2.873178 2.998383 4.369028 5.375154 11 12 13 14 15 11 H 0.000000 12 C 2.204836 0.000000 13 H 2.350213 1.095042 0.000000 14 H 2.902297 1.097946 1.747831 0.000000 15 C 2.800765 3.182595 3.334699 4.255752 0.000000 16 H 2.346793 3.442819 3.438100 4.493566 1.081655 17 C 3.334740 2.820777 2.800738 3.863578 1.393978 18 H 3.438161 2.768978 2.346778 3.749146 2.216889 19 O 4.679933 5.317319 5.695737 6.286934 2.440233 20 O 5.695774 4.613654 4.679931 5.411238 3.493741 21 O 4.959197 4.634935 4.959177 5.574680 2.321838 22 C 4.077806 4.369019 4.689924 5.375156 1.479509 23 C 4.689958 3.940797 4.077794 4.865784 2.317827 16 17 18 19 20 16 H 0.000000 17 C 2.216890 0.000000 18 H 2.686284 1.081655 0.000000 19 O 2.823856 3.493741 4.474501 0.000000 20 O 4.474505 2.440234 2.823855 4.484641 0.000000 21 O 3.312814 2.321838 3.312812 2.275325 2.275324 22 C 2.227244 2.317827 3.330941 1.201647 3.418385 23 C 3.330944 1.479511 2.227244 3.418385 1.201647 21 22 23 21 O 0.000000 22 C 1.400133 0.000000 23 C 1.400132 2.283661 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.933807 -0.701528 1.460833 2 1 0 0.427404 -1.241146 2.256592 3 6 0 0.933811 0.701551 1.460821 4 1 0 0.427412 1.241184 2.256573 5 6 0 1.311032 -1.365591 0.298020 6 1 0 1.158198 -2.440266 0.232033 7 6 0 1.311033 1.365594 0.297995 8 1 0 1.158207 2.440269 0.231995 9 6 0 2.397648 -0.779124 -0.579901 10 1 0 3.357126 -1.142117 -0.188590 11 1 0 2.324236 -1.175130 -1.598188 12 6 0 2.397641 0.779110 -0.579925 13 1 0 2.324210 1.175084 -1.598223 14 1 0 3.357124 1.142122 -0.188643 15 6 0 -0.381536 -0.696989 -1.055545 16 1 0 -0.004352 -1.343143 -1.836694 17 6 0 -0.381536 0.696989 -1.055544 18 1 0 -0.004363 1.343141 -1.836700 19 8 0 -1.937164 -2.242322 0.015298 20 8 0 -1.937163 2.242319 0.015305 21 8 0 -2.069808 -0.000002 0.377939 22 6 0 -1.508627 -1.141832 -0.206588 23 6 0 -1.508627 1.141829 -0.206583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242164 0.8476819 0.6466389 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3769609482 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000341 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683396414 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.000009516 0.000014682 0.000053668 2 1 0.000019864 -0.000002159 0.000004130 3 6 0.000009672 -0.000014426 0.000053285 4 1 0.000019915 0.000002223 0.000004167 5 6 -0.000012525 0.000001830 0.000000264 6 1 0.000008218 -0.000000327 -0.000000388 7 6 -0.000012613 -0.000002102 0.000000672 8 1 0.000008145 0.000000310 -0.000000452 9 6 -0.000031926 0.000026473 0.000025286 10 1 0.000039993 -0.000009569 0.000005826 11 1 -0.000006619 -0.000017514 -0.000052868 12 6 -0.000031729 -0.000026673 0.000025548 13 1 -0.000006569 0.000017564 -0.000052943 14 1 0.000039996 0.000009667 0.000005999 15 6 0.000018755 0.000021641 -0.000004002 16 1 -0.000056043 0.000008501 -0.000028932 17 6 0.000018139 -0.000021625 -0.000004033 18 1 -0.000055822 -0.000008423 -0.000028745 19 8 -0.000042753 -0.000116110 0.000064646 20 8 -0.000042686 0.000116001 0.000064698 21 8 0.000041532 0.000000032 -0.000032210 22 6 0.000032824 0.000135375 -0.000051572 23 6 0.000032718 -0.000135369 -0.000052043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135375 RMS 0.000041301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131425 RMS 0.000021426 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03001 0.00085 0.00188 0.00716 0.01062 Eigenvalues --- 0.01320 0.01483 0.01495 0.01719 0.01738 Eigenvalues --- 0.02066 0.02431 0.02652 0.03043 0.03219 Eigenvalues --- 0.03594 0.03837 0.03939 0.03987 0.04161 Eigenvalues --- 0.04372 0.04796 0.04896 0.05256 0.06594 Eigenvalues --- 0.06898 0.07642 0.07716 0.08559 0.09280 Eigenvalues --- 0.10065 0.11177 0.11476 0.11957 0.11979 Eigenvalues --- 0.13236 0.14971 0.17851 0.18053 0.22926 Eigenvalues --- 0.24438 0.25494 0.26797 0.27655 0.27723 Eigenvalues --- 0.28520 0.29214 0.29444 0.29541 0.31407 Eigenvalues --- 0.32102 0.32952 0.32956 0.33272 0.33390 Eigenvalues --- 0.34401 0.34818 0.34969 0.40788 0.41808 Eigenvalues --- 0.44123 0.80577 0.82327 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D12 1 0.55419 0.55418 -0.14493 0.14492 0.14178 D9 D35 D19 D15 D6 1 -0.14177 -0.13492 0.13489 0.13107 -0.13106 RFO step: Lambda0=1.405078188D-08 Lambda=-5.49813240D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037300 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R2 2.65144 -0.00001 0.00000 -0.00001 -0.00001 2.65142 R3 2.62897 0.00004 0.00000 0.00011 0.00011 2.62908 R4 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R5 2.62897 0.00004 0.00000 0.00011 0.00011 2.62908 R6 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R7 2.86306 0.00000 0.00000 0.00002 0.00002 2.86308 R8 4.28595 0.00005 0.00000 0.00055 0.00055 4.28650 R9 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R10 2.86306 0.00000 0.00000 0.00002 0.00002 2.86308 R11 4.28593 0.00005 0.00000 0.00055 0.00055 4.28648 R12 2.07482 0.00004 0.00000 0.00016 0.00016 2.07498 R13 2.06933 0.00005 0.00000 0.00016 0.00016 2.06949 R14 2.94464 -0.00001 0.00000 -0.00001 -0.00001 2.94462 R15 2.06933 0.00005 0.00000 0.00016 0.00016 2.06949 R16 2.07482 0.00004 0.00000 0.00016 0.00016 2.07498 R17 2.04403 0.00000 0.00000 0.00002 0.00002 2.04405 R18 2.63424 -0.00002 0.00000 0.00001 0.00001 2.63424 R19 2.79587 -0.00002 0.00000 -0.00003 -0.00003 2.79583 R20 2.04403 0.00000 0.00000 0.00002 0.00002 2.04405 R21 2.79587 -0.00002 0.00000 -0.00003 -0.00003 2.79584 R22 2.27078 0.00013 0.00000 0.00019 0.00019 2.27098 R23 2.27078 0.00013 0.00000 0.00019 0.00019 2.27098 R24 2.64587 -0.00004 0.00000 -0.00018 -0.00018 2.64569 R25 2.64587 -0.00004 0.00000 -0.00018 -0.00018 2.64569 A1 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A2 2.09602 0.00000 0.00000 0.00003 0.00003 2.09604 A3 2.06841 -0.00001 0.00000 -0.00005 -0.00005 2.06836 A4 2.09045 0.00000 0.00000 0.00006 0.00006 2.09052 A5 2.06841 -0.00001 0.00000 -0.00005 -0.00005 2.06836 A6 2.09601 0.00000 0.00000 0.00003 0.00003 2.09604 A7 2.07638 -0.00001 0.00000 -0.00002 -0.00002 2.07636 A8 2.08752 0.00000 0.00000 -0.00009 -0.00009 2.08743 A9 1.72720 0.00003 0.00000 0.00041 0.00041 1.72760 A10 2.03550 0.00000 0.00000 -0.00006 -0.00006 2.03544 A11 1.72159 0.00000 0.00000 0.00006 0.00006 1.72166 A12 1.64616 -0.00002 0.00000 -0.00009 -0.00009 1.64607 A13 2.07638 -0.00001 0.00000 -0.00002 -0.00002 2.07636 A14 2.08753 0.00000 0.00000 -0.00008 -0.00008 2.08744 A15 1.72720 0.00003 0.00000 0.00041 0.00041 1.72760 A16 2.03550 0.00000 0.00000 -0.00006 -0.00006 2.03544 A17 1.72160 0.00000 0.00000 0.00007 0.00007 1.72166 A18 1.64616 -0.00002 0.00000 -0.00010 -0.00010 1.64606 A19 1.86738 0.00000 0.00000 0.00001 0.00001 1.86739 A20 1.92920 0.00000 0.00000 0.00003 0.00003 1.92923 A21 1.96828 0.00000 0.00000 -0.00003 -0.00003 1.96825 A22 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A23 1.90776 0.00000 0.00000 -0.00006 -0.00006 1.90770 A24 1.94080 0.00000 0.00000 0.00005 0.00005 1.94085 A25 1.96828 0.00000 0.00000 -0.00003 -0.00003 1.96825 A26 1.92920 0.00000 0.00000 0.00003 0.00003 1.92922 A27 1.86739 0.00000 0.00000 0.00001 0.00001 1.86740 A28 1.94080 0.00000 0.00000 0.00005 0.00005 1.94085 A29 1.90776 0.00000 0.00000 -0.00006 -0.00006 1.90770 A30 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A31 1.56546 0.00002 0.00000 0.00106 0.00106 1.56652 A32 1.87004 0.00000 0.00000 -0.00005 -0.00005 1.86998 A33 1.70866 -0.00001 0.00000 -0.00053 -0.00053 1.70812 A34 2.21102 0.00000 0.00000 -0.00013 -0.00013 2.21089 A35 2.09489 0.00000 0.00000 -0.00014 -0.00014 2.09475 A36 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87617 A37 1.87004 0.00000 0.00000 -0.00006 -0.00006 1.86998 A38 1.56546 0.00002 0.00000 0.00105 0.00105 1.56651 A39 1.70866 -0.00001 0.00000 -0.00052 -0.00052 1.70815 A40 2.21102 0.00000 0.00000 -0.00013 -0.00013 2.21089 A41 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87616 A42 2.09489 -0.00001 0.00000 -0.00014 -0.00014 2.09474 A43 1.90724 0.00002 0.00000 0.00009 0.00009 1.90734 A44 2.28232 0.00003 0.00000 0.00010 0.00010 2.28242 A45 1.87516 -0.00001 0.00000 -0.00004 -0.00004 1.87513 A46 2.12567 -0.00001 0.00000 -0.00007 -0.00007 2.12561 A47 2.28232 0.00003 0.00000 0.00010 0.00010 2.28242 A48 1.87516 -0.00001 0.00000 -0.00003 -0.00003 1.87513 A49 2.12567 -0.00001 0.00000 -0.00007 -0.00007 2.12561 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.88854 0.00000 0.00000 -0.00019 -0.00019 -2.88873 D3 2.88855 0.00000 0.00000 0.00020 0.00020 2.88875 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -0.07878 0.00000 0.00000 0.00006 0.00006 -0.07872 D6 -2.77797 0.00001 0.00000 0.00050 0.00050 -2.77748 D7 1.75620 0.00001 0.00000 0.00038 0.00038 1.75658 D8 -2.96650 0.00000 0.00000 -0.00014 -0.00014 -2.96664 D9 0.61749 0.00001 0.00000 0.00030 0.00030 0.61779 D10 -1.13152 0.00002 0.00000 0.00018 0.00018 -1.13134 D11 2.96651 0.00000 0.00000 0.00014 0.00014 2.96664 D12 -0.61749 -0.00001 0.00000 -0.00029 -0.00029 -0.61778 D13 1.13152 -0.00002 0.00000 -0.00018 -0.00018 1.13134 D14 0.07879 0.00000 0.00000 -0.00006 -0.00006 0.07873 D15 2.77798 -0.00001 0.00000 -0.00049 -0.00049 2.77749 D16 -1.75619 -0.00001 0.00000 -0.00038 -0.00038 -1.75657 D17 1.51362 -0.00002 0.00000 -0.00039 -0.00039 1.51323 D18 -2.76923 -0.00001 0.00000 -0.00037 -0.00037 -2.76960 D19 -0.58452 -0.00001 0.00000 -0.00031 -0.00031 -0.58483 D20 -1.19565 0.00000 0.00000 0.00002 0.00002 -1.19562 D21 0.80469 0.00000 0.00000 0.00004 0.00004 0.80473 D22 2.98939 0.00000 0.00000 0.00011 0.00011 2.98950 D23 -2.97432 0.00001 0.00000 0.00001 0.00001 -2.97431 D24 -0.97398 0.00001 0.00000 0.00003 0.00003 -0.97395 D25 1.21072 0.00001 0.00000 0.00009 0.00009 1.21082 D26 -3.05594 0.00000 0.00000 0.00013 0.00013 -3.05581 D27 0.98321 -0.00001 0.00000 -0.00014 -0.00014 0.98308 D28 -0.95635 0.00000 0.00000 0.00011 0.00011 -0.95624 D29 -0.93842 0.00001 0.00000 0.00024 0.00024 -0.93818 D30 3.10073 0.00000 0.00000 -0.00002 -0.00002 3.10071 D31 1.16117 0.00000 0.00000 0.00022 0.00022 1.16139 D32 1.11722 0.00000 0.00000 0.00017 0.00017 1.11739 D33 -1.12681 -0.00001 0.00000 -0.00010 -0.00010 -1.12691 D34 -3.06638 0.00000 0.00000 0.00015 0.00015 -3.06623 D35 0.58450 0.00001 0.00000 0.00026 0.00026 0.58476 D36 2.76921 0.00001 0.00000 0.00032 0.00032 2.76952 D37 -1.51364 0.00002 0.00000 0.00034 0.00034 -1.51331 D38 -2.98942 0.00000 0.00000 -0.00015 -0.00015 -2.98957 D39 -0.80472 0.00000 0.00000 -0.00009 -0.00009 -0.80481 D40 1.19562 0.00000 0.00000 -0.00007 -0.00007 1.19555 D41 -1.21075 -0.00001 0.00000 -0.00014 -0.00014 -1.21089 D42 0.97396 -0.00001 0.00000 -0.00008 -0.00008 0.97388 D43 2.97429 -0.00001 0.00000 -0.00006 -0.00006 2.97423 D44 -0.98323 0.00001 0.00000 0.00010 0.00010 -0.98313 D45 3.05592 0.00000 0.00000 -0.00016 -0.00017 3.05576 D46 0.95634 0.00000 0.00000 -0.00015 -0.00015 0.95619 D47 -3.10075 0.00000 0.00000 -0.00001 -0.00001 -3.10076 D48 0.93841 -0.00001 0.00000 -0.00027 -0.00027 0.93813 D49 -1.16118 0.00000 0.00000 -0.00025 -0.00025 -1.16144 D50 1.12680 0.00001 0.00000 0.00006 0.00006 1.12686 D51 -1.11723 0.00000 0.00000 -0.00020 -0.00020 -1.11743 D52 3.06637 0.00000 0.00000 -0.00018 -0.00018 3.06619 D53 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D54 -2.17837 0.00000 0.00000 -0.00001 -0.00001 -2.17838 D55 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 D56 -2.07478 0.00000 0.00000 0.00008 0.00008 -2.07470 D57 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 D58 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D59 2.17840 0.00000 0.00000 0.00009 0.00009 2.17849 D60 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D61 -2.02999 0.00000 0.00000 0.00005 0.00005 -2.02994 D62 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D63 1.79554 0.00003 0.00000 0.00131 0.00131 1.79685 D64 -1.82146 0.00002 0.00000 0.00064 0.00064 -1.82083 D65 -1.79551 -0.00003 0.00000 -0.00129 -0.00129 -1.79680 D66 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D67 2.66620 -0.00001 0.00000 -0.00067 -0.00067 2.66553 D68 1.82147 -0.00002 0.00000 -0.00061 -0.00061 1.82086 D69 -2.66618 0.00001 0.00000 0.00068 0.00068 -2.66550 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D71 -1.29571 0.00000 0.00000 -0.00006 -0.00006 -1.29577 D72 1.83764 -0.00001 0.00000 -0.00036 -0.00036 1.83729 D73 0.34913 0.00002 0.00000 0.00083 0.00083 0.34996 D74 -2.80071 0.00001 0.00000 0.00054 0.00054 -2.80017 D75 3.05292 0.00001 0.00000 0.00021 0.00021 3.05313 D76 -0.09692 0.00000 0.00000 -0.00008 -0.00008 -0.09700 D77 1.29570 0.00000 0.00000 0.00005 0.00005 1.29575 D78 -1.83765 0.00001 0.00000 0.00035 0.00035 -1.83730 D79 -3.05292 -0.00001 0.00000 -0.00022 -0.00022 -3.05314 D80 0.09692 0.00000 0.00000 0.00007 0.00007 0.09699 D81 -0.34914 -0.00002 0.00000 -0.00084 -0.00084 -0.34999 D82 2.80069 -0.00001 0.00000 -0.00055 -0.00055 2.80015 D83 0.16015 0.00000 0.00000 0.00014 0.00014 0.16030 D84 -2.98879 -0.00001 0.00000 -0.00012 -0.00012 -2.98890 D85 -0.16015 0.00000 0.00000 -0.00014 -0.00014 -0.16029 D86 2.98879 0.00001 0.00000 0.00012 0.00012 2.98891 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002021 0.001800 NO RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-2.678821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734426 -0.904545 0.042772 2 1 0 -3.263258 -1.444228 0.823750 3 6 0 -2.734395 0.498528 0.042794 4 1 0 -3.263200 1.038210 0.823792 5 6 0 -2.324020 -1.568554 -1.108848 6 1 0 -2.474790 -2.643239 -1.179190 7 6 0 -2.323977 1.162557 -1.108811 8 1 0 -2.474701 2.237252 -1.179113 9 6 0 -1.212411 -0.982119 -1.954942 10 1 0 -0.264594 -1.345085 -1.535926 11 1 0 -1.256250 -1.378193 -2.974996 12 6 0 -1.212410 0.576109 -1.954952 13 1 0 -1.256306 0.972170 -2.975010 14 1 0 -0.264568 0.939081 -1.535999 15 6 0 -3.976711 -0.899930 -2.511286 16 1 0 -3.577918 -1.545955 -3.281752 17 6 0 -3.976706 0.494052 -2.511236 18 1 0 -3.577926 1.140128 -3.281665 19 8 0 -5.562230 -2.445307 -1.484980 20 8 0 -5.562207 2.039362 -1.484802 21 8 0 -5.704951 -0.202985 -1.126429 22 6 0 -5.127516 -1.344758 -1.694789 23 6 0 -5.127506 0.938826 -1.694699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086669 0.000000 3 C 1.403073 2.159604 0.000000 4 H 2.159604 2.482438 1.086669 0.000000 5 C 1.391247 2.152338 2.401565 3.378220 0.000000 6 H 2.140949 2.463956 3.381027 4.264575 1.087487 7 C 2.401567 3.378220 1.391248 2.152337 2.731111 8 H 3.381028 4.264573 2.140948 2.463953 3.809436 9 C 2.512649 3.484343 2.915424 4.001103 1.515076 10 H 2.964192 3.817052 3.462829 4.498889 2.115081 11 H 3.393562 4.296849 3.848902 4.929263 2.158443 12 C 2.915436 4.001116 2.512657 3.484350 2.559521 13 H 3.848883 4.929241 3.393556 4.296845 3.328340 14 H 3.462899 4.498969 2.964240 3.817097 3.272924 15 C 2.840159 3.453656 3.165811 3.922783 2.268321 16 H 3.489319 4.118799 3.993000 4.861321 2.508841 17 C 3.165800 3.922763 2.840145 3.453637 2.992057 18 H 3.993001 4.861311 3.489301 4.118764 3.691934 19 O 3.564330 3.408469 4.358544 4.769785 3.375822 20 O 4.358488 4.769694 3.564301 3.408423 4.862536 21 O 3.268522 3.362402 3.268548 3.362451 3.646338 22 C 2.989947 3.135026 3.484813 3.936681 2.872804 23 C 3.484775 3.936617 2.989937 3.135014 3.806535 6 7 8 9 10 6 H 0.000000 7 C 3.809434 0.000000 8 H 4.880492 1.087488 0.000000 9 C 2.225918 2.559522 3.543958 0.000000 10 H 2.587940 3.272881 4.224338 1.098033 0.000000 11 H 2.511991 3.328378 4.216784 1.095129 1.747970 12 C 3.543955 1.515076 2.225916 1.558228 2.182871 13 H 4.216735 2.158441 2.512004 2.204928 2.902434 14 H 4.224383 2.115087 2.587915 2.182871 2.284165 15 C 2.658829 2.992043 3.724598 2.820926 3.863845 16 H 2.615663 3.691894 4.466635 2.770191 3.750516 17 C 3.724607 2.268306 2.658819 3.182746 4.255987 18 H 4.466674 2.508822 2.615628 3.443804 4.494669 19 O 3.108853 4.862558 5.617183 4.613318 5.410917 20 O 5.617144 3.375840 3.108907 5.317058 6.286637 21 O 4.048650 3.646369 4.048709 4.634263 5.574007 22 C 2.998141 3.806552 4.487109 3.940461 4.865516 23 C 4.487075 2.872821 2.998185 4.368721 5.374883 11 12 13 14 15 11 H 0.000000 12 C 2.204928 0.000000 13 H 2.350363 1.095129 0.000000 14 H 2.902396 1.098032 1.747968 0.000000 15 C 2.800833 3.182697 3.334726 4.255954 0.000000 16 H 2.347846 3.443716 3.438738 4.494590 1.081666 17 C 3.334855 2.820907 2.800761 3.863820 1.393982 18 H 3.438919 2.770189 2.347800 3.750481 2.216834 19 O 4.679780 5.317025 5.695640 6.286644 2.440361 20 O 5.695755 4.613338 4.679787 5.410935 3.493839 21 O 4.958755 4.634259 4.958697 5.574031 2.321718 22 C 4.077591 4.368692 4.689711 5.374885 1.479491 23 C 4.689815 3.940466 4.077560 4.865527 2.317794 16 17 18 19 20 16 H 0.000000 17 C 2.216834 0.000000 18 H 2.686083 1.081666 0.000000 19 O 2.823955 3.493839 4.474470 0.000000 20 O 4.474476 2.440361 2.823953 4.484669 0.000000 21 O 3.312590 2.321719 3.312587 2.275287 2.275287 22 C 2.227148 2.317794 3.330776 1.201750 3.418380 23 C 3.330780 1.479492 2.227147 3.418379 1.201750 21 22 23 21 O 0.000000 22 C 1.400039 0.000000 23 C 1.400037 2.283584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.933848 -0.701502 1.460975 2 1 0 0.427825 -1.241161 2.256939 3 6 0 0.933866 0.701571 1.460946 4 1 0 0.427862 1.241276 2.256890 5 6 0 1.310785 -1.365549 0.297993 6 1 0 1.158054 -2.440239 0.232078 7 6 0 1.310805 1.365562 0.297931 8 1 0 1.158100 2.440253 0.231978 9 6 0 2.397456 -0.779135 -0.579913 10 1 0 3.356998 -1.142079 -0.188469 11 1 0 2.324142 -1.175247 -1.598259 12 6 0 2.397443 0.779093 -0.579980 13 1 0 2.324064 1.175116 -1.598356 14 1 0 3.357000 1.142087 -0.188625 15 6 0 -0.381776 -0.696990 -1.056090 16 1 0 -0.005424 -1.343039 -1.837743 17 6 0 -0.381783 0.696992 -1.056090 18 1 0 -0.005454 1.343044 -1.837752 19 8 0 -1.936939 -2.242342 0.015692 20 8 0 -1.936953 2.242327 0.015708 21 8 0 -2.069253 -0.000009 0.378139 22 6 0 -1.508484 -1.141798 -0.206639 23 6 0 -1.508493 1.141786 -0.206632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240704 0.8477599 0.6467299 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3751296180 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000037 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683396731 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.000004279 0.000003754 -0.000001419 2 1 0.000010335 -0.000001855 0.000002392 3 6 0.000004522 -0.000003631 -0.000001490 4 1 0.000010375 0.000001889 0.000002409 5 6 0.000007244 -0.000001012 0.000000946 6 1 -0.000001917 -0.000001199 -0.000002619 7 6 0.000007041 0.000000891 0.000000981 8 1 -0.000002080 0.000001174 -0.000002663 9 6 0.000006330 -0.000003807 -0.000010291 10 1 -0.000008221 0.000001555 -0.000015634 11 1 -0.000006335 0.000004456 0.000000890 12 6 0.000006497 0.000003806 -0.000010293 13 1 -0.000006052 -0.000004374 0.000000975 14 1 -0.000008286 -0.000001598 -0.000015276 15 6 0.000000576 -0.000003737 0.000005926 16 1 -0.000010602 0.000003245 -0.000001145 17 6 0.000000245 0.000003669 0.000005843 18 1 -0.000010340 -0.000003274 -0.000001083 19 8 0.000016603 0.000026806 0.000011883 20 8 0.000016576 -0.000026745 0.000011887 21 8 -0.000018123 0.000000040 0.000000231 22 6 -0.000009305 -0.000030099 0.000008877 23 6 -0.000009362 0.000030047 0.000008673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030099 RMS 0.000009755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030125 RMS 0.000004105 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03020 0.00085 0.00188 0.00716 0.01024 Eigenvalues --- 0.01320 0.01483 0.01488 0.01686 0.01738 Eigenvalues --- 0.01990 0.02431 0.02710 0.03043 0.03232 Eigenvalues --- 0.03594 0.03812 0.03939 0.03979 0.04161 Eigenvalues --- 0.04373 0.04796 0.04896 0.05258 0.06594 Eigenvalues --- 0.06857 0.07642 0.07716 0.08559 0.09279 Eigenvalues --- 0.10012 0.11172 0.11476 0.11957 0.11980 Eigenvalues --- 0.13236 0.14970 0.17852 0.18053 0.22936 Eigenvalues --- 0.24438 0.25472 0.26797 0.27655 0.27727 Eigenvalues --- 0.28523 0.29214 0.29444 0.29632 0.31449 Eigenvalues --- 0.32100 0.32952 0.32956 0.33274 0.33390 Eigenvalues --- 0.34402 0.34818 0.34969 0.40788 0.41797 Eigenvalues --- 0.44122 0.80577 0.82477 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D9 1 0.55379 0.55377 -0.14583 0.14583 -0.14170 D12 D19 D35 D6 D15 1 0.14170 0.13484 -0.13477 -0.12979 0.12978 RFO step: Lambda0=1.957240967D-11 Lambda=-3.74209538D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010132 RMS(Int)= 0.00000002 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 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R2 2.65142 0.00000 0.00000 0.00000 0.00000 2.65143 R3 2.62908 0.00000 0.00000 -0.00001 -0.00001 2.62907 R4 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R5 2.62908 0.00000 0.00000 -0.00001 -0.00001 2.62907 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R7 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R8 4.28650 0.00000 0.00000 0.00005 0.00005 4.28656 R9 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R11 4.28648 0.00000 0.00000 0.00009 0.00009 4.28656 R12 2.07498 -0.00001 0.00000 -0.00004 -0.00004 2.07494 R13 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R14 2.94462 0.00000 0.00000 -0.00001 -0.00001 2.94462 R15 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R16 2.07498 -0.00001 0.00000 -0.00004 -0.00004 2.07494 R17 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R18 2.63424 0.00000 0.00000 -0.00001 -0.00001 2.63423 R19 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R20 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R21 2.79584 0.00000 0.00000 0.00002 0.00002 2.79585 R22 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R23 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R24 2.64569 0.00000 0.00000 0.00002 0.00002 2.64571 R25 2.64569 0.00000 0.00000 0.00002 0.00002 2.64571 A1 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A2 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09604 A3 2.06836 0.00000 0.00000 0.00001 0.00001 2.06836 A4 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A5 2.06836 0.00000 0.00000 0.00001 0.00001 2.06836 A6 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A7 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A8 2.08743 0.00000 0.00000 0.00001 0.00001 2.08745 A9 1.72760 0.00000 0.00000 -0.00001 -0.00001 1.72760 A10 2.03544 0.00000 0.00000 0.00002 0.00002 2.03546 A11 1.72166 0.00000 0.00000 -0.00003 -0.00003 1.72162 A12 1.64607 0.00000 0.00000 -0.00003 -0.00003 1.64604 A13 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A14 2.08744 0.00000 0.00000 0.00001 0.00001 2.08746 A15 1.72760 0.00000 0.00000 -0.00001 -0.00001 1.72759 A16 2.03544 0.00000 0.00000 0.00002 0.00002 2.03546 A17 1.72166 0.00000 0.00000 -0.00004 -0.00004 1.72163 A18 1.64606 0.00000 0.00000 -0.00004 -0.00004 1.64603 A19 1.86739 0.00000 0.00000 0.00001 0.00001 1.86741 A20 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A21 1.96825 0.00000 0.00000 0.00001 0.00001 1.96825 A22 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A23 1.90770 0.00000 0.00000 0.00001 0.00001 1.90771 A24 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94083 A25 1.96825 0.00000 0.00000 0.00001 0.00001 1.96825 A26 1.92922 0.00000 0.00000 -0.00001 -0.00001 1.92922 A27 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A28 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94083 A29 1.90770 0.00000 0.00000 0.00001 0.00001 1.90771 A30 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A31 1.56652 0.00000 0.00000 0.00005 0.00005 1.56657 A32 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A33 1.70812 0.00000 0.00000 0.00005 0.00005 1.70818 A34 2.21089 0.00000 0.00000 -0.00003 -0.00003 2.21086 A35 2.09475 0.00000 0.00000 -0.00003 -0.00003 2.09472 A36 1.87617 0.00000 0.00000 0.00001 0.00001 1.87618 A37 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A38 1.56651 0.00000 0.00000 0.00004 0.00004 1.56656 A39 1.70815 0.00000 0.00000 0.00004 0.00004 1.70819 A40 2.21089 0.00000 0.00000 -0.00003 -0.00003 2.21086 A41 1.87616 0.00000 0.00000 0.00001 0.00001 1.87618 A42 2.09474 0.00000 0.00000 -0.00002 -0.00002 2.09472 A43 1.90734 0.00000 0.00000 0.00002 0.00002 1.90736 A44 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A45 1.87513 0.00000 0.00000 0.00003 0.00003 1.87515 A46 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A47 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A48 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A49 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.88873 0.00000 0.00000 -0.00005 -0.00005 -2.88878 D3 2.88875 0.00000 0.00000 0.00004 0.00004 2.88879 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -0.07872 0.00000 0.00000 0.00009 0.00009 -0.07863 D6 -2.77748 0.00000 0.00000 0.00001 0.00001 -2.77747 D7 1.75658 0.00000 0.00000 0.00005 0.00005 1.75663 D8 -2.96664 0.00000 0.00000 0.00004 0.00004 -2.96660 D9 0.61779 0.00000 0.00000 -0.00004 -0.00004 0.61774 D10 -1.13134 0.00000 0.00000 0.00000 0.00000 -1.13134 D11 2.96664 0.00000 0.00000 -0.00005 -0.00005 2.96660 D12 -0.61778 0.00000 0.00000 0.00005 0.00005 -0.61774 D13 1.13134 0.00000 0.00000 0.00000 0.00000 1.13134 D14 0.07873 0.00000 0.00000 -0.00010 -0.00010 0.07863 D15 2.77749 0.00000 0.00000 -0.00001 -0.00001 2.77748 D16 -1.75657 0.00000 0.00000 -0.00005 -0.00005 -1.75663 D17 1.51323 0.00000 0.00000 0.00008 0.00008 1.51331 D18 -2.76960 0.00000 0.00000 0.00008 0.00008 -2.76952 D19 -0.58483 0.00000 0.00000 0.00005 0.00005 -0.58478 D20 -1.19562 0.00000 0.00000 0.00000 0.00000 -1.19562 D21 0.80473 0.00000 0.00000 0.00001 0.00001 0.80474 D22 2.98950 0.00000 0.00000 -0.00002 -0.00002 2.98948 D23 -2.97431 0.00000 0.00000 0.00006 0.00006 -2.97425 D24 -0.97395 0.00000 0.00000 0.00006 0.00006 -0.97389 D25 1.21082 0.00000 0.00000 0.00003 0.00003 1.21085 D26 -3.05581 0.00000 0.00000 -0.00001 -0.00001 -3.05582 D27 0.98308 0.00000 0.00000 0.00001 0.00001 0.98308 D28 -0.95624 0.00000 0.00000 -0.00002 -0.00002 -0.95627 D29 -0.93818 0.00000 0.00000 -0.00002 -0.00002 -0.93820 D30 3.10071 0.00000 0.00000 0.00000 0.00000 3.10070 D31 1.16139 0.00000 0.00000 -0.00003 -0.00003 1.16135 D32 1.11739 0.00000 0.00000 -0.00001 -0.00001 1.11738 D33 -1.12691 0.00000 0.00000 0.00000 0.00000 -1.12691 D34 -3.06623 0.00000 0.00000 -0.00003 -0.00003 -3.06626 D35 0.58476 0.00000 0.00000 -0.00003 -0.00003 0.58473 D36 2.76952 0.00000 0.00000 -0.00006 -0.00006 2.76946 D37 -1.51331 0.00000 0.00000 -0.00006 -0.00006 -1.51336 D38 -2.98957 0.00000 0.00000 0.00005 0.00005 -2.98951 D39 -0.80481 0.00000 0.00000 0.00003 0.00003 -0.80478 D40 1.19555 0.00000 0.00000 0.00003 0.00003 1.19558 D41 -1.21089 0.00000 0.00000 0.00000 0.00000 -1.21089 D42 0.97388 0.00000 0.00000 -0.00003 -0.00003 0.97385 D43 2.97423 0.00000 0.00000 -0.00003 -0.00003 2.97420 D44 -0.98313 0.00000 0.00000 0.00001 0.00001 -0.98312 D45 3.05576 0.00000 0.00000 0.00003 0.00003 3.05579 D46 0.95619 0.00000 0.00000 0.00004 0.00004 0.95624 D47 -3.10076 0.00000 0.00000 0.00002 0.00002 -3.10074 D48 0.93813 0.00000 0.00000 0.00004 0.00004 0.93817 D49 -1.16144 0.00000 0.00000 0.00005 0.00005 -1.16138 D50 1.12686 0.00000 0.00000 0.00002 0.00002 1.12688 D51 -1.11743 0.00000 0.00000 0.00003 0.00003 -1.11740 D52 3.06619 0.00000 0.00000 0.00005 0.00005 3.06623 D53 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D54 -2.17838 0.00000 0.00000 0.00000 0.00000 -2.17838 D55 2.07481 0.00000 0.00000 0.00001 0.00001 2.07482 D56 -2.07470 0.00000 0.00000 -0.00004 -0.00004 -2.07474 D57 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 D58 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D59 2.17849 0.00000 0.00000 -0.00004 -0.00004 2.17845 D60 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D61 -2.02994 0.00000 0.00000 -0.00002 -0.00002 -2.02995 D62 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D63 1.79685 0.00000 0.00000 0.00003 0.00003 1.79688 D64 -1.82083 0.00000 0.00000 -0.00007 -0.00007 -1.82089 D65 -1.79680 0.00000 0.00000 -0.00006 -0.00006 -1.79686 D66 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 2.66553 0.00000 0.00000 -0.00012 -0.00012 2.66541 D68 1.82086 0.00000 0.00000 0.00005 0.00005 1.82092 D69 -2.66550 0.00000 0.00000 0.00009 0.00009 -2.66541 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.29577 0.00000 0.00000 0.00040 0.00040 -1.29537 D72 1.83729 0.00000 0.00000 0.00033 0.00033 1.83762 D73 0.34996 0.00000 0.00000 0.00048 0.00048 0.35045 D74 -2.80017 0.00000 0.00000 0.00042 0.00042 -2.79975 D75 3.05313 0.00000 0.00000 0.00037 0.00037 3.05350 D76 -0.09700 0.00000 0.00000 0.00031 0.00031 -0.09670 D77 1.29575 0.00000 0.00000 -0.00039 -0.00039 1.29536 D78 -1.83730 0.00000 0.00000 -0.00032 -0.00032 -1.83762 D79 -3.05314 0.00000 0.00000 -0.00037 -0.00037 -3.05351 D80 0.09699 0.00000 0.00000 -0.00031 -0.00031 0.09669 D81 -0.34999 0.00000 0.00000 -0.00046 -0.00046 -0.35045 D82 2.80015 0.00000 0.00000 -0.00040 -0.00040 2.79975 D83 0.16030 -0.00001 0.00000 -0.00051 -0.00051 0.15979 D84 -2.98890 -0.00001 0.00000 -0.00057 -0.00057 -2.98947 D85 -0.16029 0.00001 0.00000 0.00051 0.00051 -0.15979 D86 2.98891 0.00001 0.00000 0.00056 0.00056 2.98947 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.870066D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3912 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3912 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5151 -DE/DX = 0.0 ! ! R8 R(5,15) 2.2683 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,17) 2.2683 -DE/DX = 0.0 ! ! R12 R(9,10) 1.098 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0951 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0951 -DE/DX = 0.0 ! ! R16 R(12,14) 1.098 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0817 -DE/DX = 0.0 ! ! R18 R(15,17) 1.394 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4795 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0817 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4795 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2017 -DE/DX = 0.0 ! ! R23 R(20,23) 1.2017 -DE/DX = 0.0 ! ! R24 R(21,22) 1.4 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7779 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0945 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.5081 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7779 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.5082 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.0943 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.9668 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6012 -DE/DX = 0.0 ! ! A9 A(1,5,15) 98.9845 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.6223 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.6438 -DE/DX = 0.0 ! ! A12 A(9,5,15) 94.3129 -DE/DX = 0.0 ! ! A13 A(3,7,8) 118.9666 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.6017 -DE/DX = 0.0 ! ! A15 A(3,7,17) 98.9843 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.6221 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.644 -DE/DX = 0.0 ! ! A18 A(12,7,17) 94.3125 -DE/DX = 0.0 ! ! A19 A(5,9,10) 106.9938 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.5366 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.7724 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6908 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.3029 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.2024 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.7723 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.5363 -DE/DX = 0.0 ! ! A27 A(7,12,14) 106.9943 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.2024 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.303 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.6906 -DE/DX = 0.0 ! ! A31 A(5,15,16) 89.7549 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.142 -DE/DX = 0.0 ! ! A33 A(5,15,22) 97.8682 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.6749 -DE/DX = 0.0 ! ! A35 A(16,15,22) 120.0203 -DE/DX = 0.0 ! ! A36 A(17,15,22) 107.4964 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.142 -DE/DX = 0.0 ! ! A38 A(7,17,18) 89.7545 -DE/DX = 0.0 ! ! A39 A(7,17,23) 97.8697 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.6748 -DE/DX = 0.0 ! ! A41 A(15,17,23) 107.4963 -DE/DX = 0.0 ! ! A42 A(18,17,23) 120.02 -DE/DX = 0.0 ! ! A43 A(22,21,23) 109.2823 -DE/DX = 0.0 ! ! A44 A(15,22,19) 130.7731 -DE/DX = 0.0 ! ! A45 A(15,22,21) 107.4368 -DE/DX = 0.0 ! ! A46 A(19,22,21) 121.7884 -DE/DX = 0.0 ! ! A47 A(17,23,20) 130.7729 -DE/DX = 0.0 ! ! A48 A(17,23,21) 107.4369 -DE/DX = 0.0 ! ! A49 A(20,23,21) 121.7884 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0003 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -165.512 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 165.5131 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -4.5105 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -159.1378 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 100.6447 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.9761 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 35.3966 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -64.8209 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.9762 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -35.3963 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 64.8209 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 4.511 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 159.1385 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -100.6443 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 86.7015 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -158.6864 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -33.5085 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -68.5043 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 46.1078 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 171.2857 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -170.4154 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -55.8033 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 69.3746 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -175.0852 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 56.3261 -DE/DX = 0.0 ! ! D28 D(1,5,15,22) -54.7887 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -53.7538 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 177.6574 -DE/DX = 0.0 ! ! D31 D(6,5,15,22) 66.5426 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 64.0216 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -64.5671 -DE/DX = 0.0 ! ! D34 D(9,5,15,22) -175.6819 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 33.5042 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) 158.6819 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) -86.7061 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -171.2897 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -46.112 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 68.4999 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -69.3786 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 55.7991 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 170.411 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -56.3293 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 175.0821 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) 54.7859 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -177.6605 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 53.7509 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) -66.5453 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 64.5643 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -64.0242 -DE/DX = 0.0 ! ! D52 D(12,7,17,23) 175.6795 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0029 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -124.8121 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 118.8778 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -118.8716 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.3134 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0034 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 124.8182 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0032 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.3068 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0018 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) 102.952 -DE/DX = 0.0 ! ! D64 D(5,15,17,23) -104.3257 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -102.9489 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0013 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) 152.7235 -DE/DX = 0.0 ! ! D68 D(22,15,17,7) 104.3278 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) -152.722 -DE/DX = 0.0 ! ! D70 D(22,15,17,23) 0.0003 -DE/DX = 0.0 ! ! D71 D(5,15,22,19) -74.242 -DE/DX = 0.0 ! ! D72 D(5,15,22,21) 105.2687 -DE/DX = 0.0 ! ! D73 D(16,15,22,19) 20.0514 -DE/DX = 0.0 ! ! D74 D(16,15,22,21) -160.4378 -DE/DX = 0.0 ! ! D75 D(17,15,22,19) 174.9315 -DE/DX = 0.0 ! ! D76 D(17,15,22,21) -5.5578 -DE/DX = 0.0 ! ! D77 D(7,17,23,20) 74.241 -DE/DX = 0.0 ! ! D78 D(7,17,23,21) -105.2697 -DE/DX = 0.0 ! ! D79 D(15,17,23,20) -174.932 -DE/DX = 0.0 ! ! D80 D(15,17,23,21) 5.5573 -DE/DX = 0.0 ! ! D81 D(18,17,23,20) -20.0528 -DE/DX = 0.0 ! ! D82 D(18,17,23,21) 160.4365 -DE/DX = 0.0 ! ! D83 D(23,21,22,15) 9.1843 -DE/DX = 0.0 ! ! D84 D(23,21,22,19) -171.2516 -DE/DX = 0.0 ! ! D85 D(22,21,23,17) -9.1841 -DE/DX = 0.0 ! ! D86 D(22,21,23,20) 171.2518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734426 -0.904545 0.042772 2 1 0 -3.263258 -1.444228 0.823750 3 6 0 -2.734395 0.498528 0.042794 4 1 0 -3.263200 1.038210 0.823792 5 6 0 -2.324020 -1.568554 -1.108848 6 1 0 -2.474790 -2.643239 -1.179190 7 6 0 -2.323977 1.162557 -1.108811 8 1 0 -2.474701 2.237252 -1.179113 9 6 0 -1.212411 -0.982119 -1.954942 10 1 0 -0.264594 -1.345085 -1.535926 11 1 0 -1.256250 -1.378193 -2.974996 12 6 0 -1.212410 0.576109 -1.954952 13 1 0 -1.256306 0.972170 -2.975010 14 1 0 -0.264568 0.939081 -1.535999 15 6 0 -3.976711 -0.899930 -2.511286 16 1 0 -3.577918 -1.545955 -3.281752 17 6 0 -3.976706 0.494052 -2.511236 18 1 0 -3.577926 1.140128 -3.281665 19 8 0 -5.562230 -2.445307 -1.484980 20 8 0 -5.562207 2.039362 -1.484802 21 8 0 -5.704951 -0.202985 -1.126429 22 6 0 -5.127516 -1.344758 -1.694789 23 6 0 -5.127506 0.938826 -1.694699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086669 0.000000 3 C 1.403073 2.159604 0.000000 4 H 2.159604 2.482438 1.086669 0.000000 5 C 1.391247 2.152338 2.401565 3.378220 0.000000 6 H 2.140949 2.463956 3.381027 4.264575 1.087487 7 C 2.401567 3.378220 1.391248 2.152337 2.731111 8 H 3.381028 4.264573 2.140948 2.463953 3.809436 9 C 2.512649 3.484343 2.915424 4.001103 1.515076 10 H 2.964192 3.817052 3.462829 4.498889 2.115081 11 H 3.393562 4.296849 3.848902 4.929263 2.158443 12 C 2.915436 4.001116 2.512657 3.484350 2.559521 13 H 3.848883 4.929241 3.393556 4.296845 3.328340 14 H 3.462899 4.498969 2.964240 3.817097 3.272924 15 C 2.840159 3.453656 3.165811 3.922783 2.268321 16 H 3.489319 4.118799 3.993000 4.861321 2.508841 17 C 3.165800 3.922763 2.840145 3.453637 2.992057 18 H 3.993001 4.861311 3.489301 4.118764 3.691934 19 O 3.564330 3.408469 4.358544 4.769785 3.375822 20 O 4.358488 4.769694 3.564301 3.408423 4.862536 21 O 3.268522 3.362402 3.268548 3.362451 3.646338 22 C 2.989947 3.135026 3.484813 3.936681 2.872804 23 C 3.484775 3.936617 2.989937 3.135014 3.806535 6 7 8 9 10 6 H 0.000000 7 C 3.809434 0.000000 8 H 4.880492 1.087488 0.000000 9 C 2.225918 2.559522 3.543958 0.000000 10 H 2.587940 3.272881 4.224338 1.098033 0.000000 11 H 2.511991 3.328378 4.216784 1.095129 1.747970 12 C 3.543955 1.515076 2.225916 1.558228 2.182871 13 H 4.216735 2.158441 2.512004 2.204928 2.902434 14 H 4.224383 2.115087 2.587915 2.182871 2.284165 15 C 2.658829 2.992043 3.724598 2.820926 3.863845 16 H 2.615663 3.691894 4.466635 2.770191 3.750516 17 C 3.724607 2.268306 2.658819 3.182746 4.255987 18 H 4.466674 2.508822 2.615628 3.443804 4.494669 19 O 3.108853 4.862558 5.617183 4.613318 5.410917 20 O 5.617144 3.375840 3.108907 5.317058 6.286637 21 O 4.048650 3.646369 4.048709 4.634263 5.574007 22 C 2.998141 3.806552 4.487109 3.940461 4.865516 23 C 4.487075 2.872821 2.998185 4.368721 5.374883 11 12 13 14 15 11 H 0.000000 12 C 2.204928 0.000000 13 H 2.350363 1.095129 0.000000 14 H 2.902396 1.098032 1.747968 0.000000 15 C 2.800833 3.182697 3.334726 4.255954 0.000000 16 H 2.347846 3.443716 3.438738 4.494590 1.081666 17 C 3.334855 2.820907 2.800761 3.863820 1.393982 18 H 3.438919 2.770189 2.347800 3.750481 2.216834 19 O 4.679780 5.317025 5.695640 6.286644 2.440361 20 O 5.695755 4.613338 4.679787 5.410935 3.493839 21 O 4.958755 4.634259 4.958697 5.574031 2.321718 22 C 4.077591 4.368692 4.689711 5.374885 1.479491 23 C 4.689815 3.940466 4.077560 4.865527 2.317794 16 17 18 19 20 16 H 0.000000 17 C 2.216834 0.000000 18 H 2.686083 1.081666 0.000000 19 O 2.823955 3.493839 4.474470 0.000000 20 O 4.474476 2.440361 2.823953 4.484669 0.000000 21 O 3.312590 2.321719 3.312587 2.275287 2.275287 22 C 2.227148 2.317794 3.330776 1.201750 3.418380 23 C 3.330780 1.479492 2.227147 3.418379 1.201750 21 22 23 21 O 0.000000 22 C 1.400039 0.000000 23 C 1.400037 2.283584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.933848 -0.701502 1.460975 2 1 0 0.427825 -1.241161 2.256939 3 6 0 0.933866 0.701571 1.460946 4 1 0 0.427862 1.241276 2.256890 5 6 0 1.310785 -1.365549 0.297993 6 1 0 1.158054 -2.440239 0.232078 7 6 0 1.310805 1.365562 0.297931 8 1 0 1.158100 2.440253 0.231978 9 6 0 2.397456 -0.779135 -0.579913 10 1 0 3.356998 -1.142079 -0.188469 11 1 0 2.324142 -1.175247 -1.598259 12 6 0 2.397443 0.779093 -0.579980 13 1 0 2.324064 1.175116 -1.598356 14 1 0 3.357000 1.142087 -0.188625 15 6 0 -0.381776 -0.696990 -1.056090 16 1 0 -0.005424 -1.343039 -1.837743 17 6 0 -0.381783 0.696992 -1.056090 18 1 0 -0.005454 1.343044 -1.837752 19 8 0 -1.936939 -2.242342 0.015692 20 8 0 -1.936953 2.242327 0.015708 21 8 0 -2.069253 -0.000009 0.378139 22 6 0 -1.508484 -1.141798 -0.206639 23 6 0 -1.508493 1.141786 -0.206632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240704 0.8477599 0.6467299 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14544 -19.14544 -10.32361 -10.32360 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87275 -0.81557 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62295 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42027 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27218 Alpha occ. eigenvalues -- -0.26656 -0.24230 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01825 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09715 0.10258 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15263 0.16665 0.17507 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27657 0.30573 0.32445 0.38985 Alpha virt. eigenvalues -- 0.39924 0.42226 0.44299 0.45563 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55882 0.56252 0.57121 0.59321 0.61788 Alpha virt. eigenvalues -- 0.62010 0.63279 0.64374 0.65598 0.67823 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72985 0.75264 0.77416 Alpha virt. eigenvalues -- 0.77521 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82949 0.83574 0.84458 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86572 0.87610 0.89303 0.90771 0.92056 Alpha virt. eigenvalues -- 0.94366 0.94388 0.97260 0.99760 1.03104 Alpha virt. eigenvalues -- 1.04348 1.04431 1.07567 1.07802 1.08170 Alpha virt. eigenvalues -- 1.14958 1.15947 1.18252 1.19681 1.23763 Alpha virt. eigenvalues -- 1.24281 1.31778 1.35078 1.35629 1.37402 Alpha virt. eigenvalues -- 1.38490 1.40374 1.43687 1.45296 1.48599 Alpha virt. eigenvalues -- 1.50210 1.51625 1.52385 1.61584 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71422 1.72025 1.73008 1.76305 Alpha virt. eigenvalues -- 1.77757 1.77918 1.79646 1.80455 1.82029 Alpha virt. eigenvalues -- 1.82444 1.84877 1.85993 1.86527 1.89842 Alpha virt. eigenvalues -- 1.92883 1.95323 1.96030 1.98626 2.01078 Alpha virt. eigenvalues -- 2.04058 2.05349 2.07178 2.08687 2.08813 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22477 2.22563 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29478 2.29545 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37562 2.38756 2.41449 2.42270 2.46728 Alpha virt. eigenvalues -- 2.52125 2.57997 2.58156 2.62354 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67079 2.67361 2.69216 2.69767 Alpha virt. eigenvalues -- 2.72642 2.81356 2.83420 2.89750 2.92083 Alpha virt. eigenvalues -- 2.99338 3.03260 3.08485 3.14574 3.23699 Alpha virt. eigenvalues -- 4.03892 4.09584 4.10941 4.17761 4.30258 Alpha virt. eigenvalues -- 4.34175 4.40754 4.41733 4.50911 4.54863 Alpha virt. eigenvalues -- 4.55476 4.74083 4.93959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895997 0.372198 0.512288 -0.045387 0.546445 -0.038227 2 H 0.372198 0.557643 -0.045387 -0.006170 -0.047016 -0.006575 3 C 0.512288 -0.045387 4.895993 0.372198 -0.042803 0.006672 4 H -0.045387 -0.006170 0.372198 0.557643 0.005500 -0.000121 5 C 0.546445 -0.047016 -0.042803 0.005500 4.989222 0.364729 6 H -0.038227 -0.006575 0.006672 -0.000121 0.364729 0.559475 7 C -0.042803 0.005500 0.546447 -0.047016 -0.021648 0.000227 8 H 0.006671 -0.000121 -0.038226 -0.006575 0.000227 -0.000004 9 C -0.031221 0.005056 -0.028368 -0.000087 0.372817 -0.045642 10 H -0.005807 -0.000088 0.001668 -0.000002 -0.035601 -0.000718 11 H 0.003595 -0.000151 0.000743 0.000012 -0.033832 -0.001301 12 C -0.028369 -0.000087 -0.031221 0.005056 -0.031955 0.004711 13 H 0.000743 0.000012 0.003594 -0.000151 0.001400 -0.000143 14 H 0.001668 -0.000002 -0.005807 -0.000088 0.001682 -0.000094 15 C -0.003745 0.000664 -0.030022 -0.000076 0.100672 -0.013643 16 H 0.000293 -0.000073 0.000618 0.000007 -0.009885 -0.000242 17 C -0.030022 -0.000076 -0.003745 0.000664 -0.018692 0.001416 18 H 0.000618 0.000007 0.000292 -0.000073 0.000943 -0.000042 19 O -0.002276 0.000299 0.000144 0.000002 -0.002596 0.002776 20 O 0.000144 0.000002 -0.002276 0.000300 0.000023 0.000000 21 O 0.003597 -0.000306 0.003596 -0.000306 -0.002031 0.000070 22 C -0.002574 0.001553 -0.000914 -0.000066 -0.005496 -0.000206 23 C -0.000914 -0.000066 -0.002573 0.001553 0.000233 -0.000021 7 8 9 10 11 12 1 C -0.042803 0.006671 -0.031221 -0.005807 0.003595 -0.028369 2 H 0.005500 -0.000121 0.005056 -0.000088 -0.000151 -0.000087 3 C 0.546447 -0.038226 -0.028368 0.001668 0.000743 -0.031221 4 H -0.047016 -0.006575 -0.000087 -0.000002 0.000012 0.005056 5 C -0.021648 0.000227 0.372817 -0.035601 -0.033832 -0.031955 6 H 0.000227 -0.000004 -0.045642 -0.000718 -0.001301 0.004711 7 C 4.989219 0.364729 -0.031955 0.001682 0.001401 0.372816 8 H 0.364729 0.559476 0.004711 -0.000094 -0.000143 -0.045642 9 C -0.031955 0.004711 5.061508 0.375140 0.364448 0.327552 10 H 0.001682 -0.000094 0.375140 0.570714 -0.037923 -0.032129 11 H 0.001401 -0.000143 0.364448 -0.037923 0.587025 -0.029467 12 C 0.372816 -0.045642 0.327552 -0.032129 -0.029467 5.061512 13 H -0.033834 -0.001301 -0.029467 0.004233 -0.009549 0.364446 14 H -0.035599 -0.000719 -0.032129 -0.011444 0.004233 0.375139 15 C -0.018693 0.001416 -0.012746 0.002101 -0.005206 -0.010362 16 H 0.000943 -0.000042 -0.003138 0.000061 0.004557 -0.000388 17 C 0.100675 -0.013643 -0.010361 0.000187 0.001199 -0.012748 18 H -0.009885 -0.000242 -0.000388 0.000014 -0.000242 -0.003139 19 O 0.000023 0.000000 0.000089 -0.000001 0.000004 0.000000 20 O -0.002596 0.002775 0.000000 0.000000 0.000000 0.000089 21 O -0.002031 0.000070 -0.000007 0.000000 0.000000 -0.000007 22 C 0.000233 -0.000021 0.000742 -0.000028 0.000255 0.000133 23 C -0.005497 -0.000206 0.000133 0.000002 -0.000019 0.000742 13 14 15 16 17 18 1 C 0.000743 0.001668 -0.003745 0.000293 -0.030022 0.000618 2 H 0.000012 -0.000002 0.000664 -0.000073 -0.000076 0.000007 3 C 0.003594 -0.005807 -0.030022 0.000618 -0.003745 0.000292 4 H -0.000151 -0.000088 -0.000076 0.000007 0.000664 -0.000073 5 C 0.001400 0.001682 0.100672 -0.009885 -0.018692 0.000943 6 H -0.000143 -0.000094 -0.013643 -0.000242 0.001416 -0.000042 7 C -0.033834 -0.035599 -0.018693 0.000943 0.100675 -0.009885 8 H -0.001301 -0.000719 0.001416 -0.000042 -0.013643 -0.000242 9 C -0.029467 -0.032129 -0.012746 -0.003138 -0.010361 -0.000388 10 H 0.004233 -0.011444 0.002101 0.000061 0.000187 0.000014 11 H -0.009549 0.004233 -0.005206 0.004557 0.001199 -0.000242 12 C 0.364446 0.375139 -0.010362 -0.000388 -0.012748 -0.003139 13 H 0.587028 -0.037923 0.001199 -0.000242 -0.005207 0.004557 14 H -0.037923 0.570713 0.000187 0.000014 0.002101 0.000061 15 C 0.001199 0.000187 5.397093 0.356127 0.368476 -0.030384 16 H -0.000242 0.000014 0.356127 0.527684 -0.030384 -0.002602 17 C -0.005207 0.002101 0.368476 -0.030384 5.397097 0.356126 18 H 0.004557 0.000061 -0.030384 -0.002602 0.356126 0.527683 19 O 0.000000 0.000000 -0.074186 0.000418 0.003664 -0.000034 20 O 0.000004 -0.000001 0.003664 -0.000034 -0.074186 0.000418 21 O 0.000000 0.000000 -0.099414 0.002656 -0.099415 0.002656 22 C -0.000019 0.000002 0.325400 -0.026621 -0.030443 0.003713 23 C 0.000255 -0.000028 -0.030444 0.003713 0.325397 -0.026621 19 20 21 22 23 1 C -0.002276 0.000144 0.003597 -0.002574 -0.000914 2 H 0.000299 0.000002 -0.000306 0.001553 -0.000066 3 C 0.000144 -0.002276 0.003596 -0.000914 -0.002573 4 H 0.000002 0.000300 -0.000306 -0.000066 0.001553 5 C -0.002596 0.000023 -0.002031 -0.005496 0.000233 6 H 0.002776 0.000000 0.000070 -0.000206 -0.000021 7 C 0.000023 -0.002596 -0.002031 0.000233 -0.005497 8 H 0.000000 0.002775 0.000070 -0.000021 -0.000206 9 C 0.000089 0.000000 -0.000007 0.000742 0.000133 10 H -0.000001 0.000000 0.000000 -0.000028 0.000002 11 H 0.000004 0.000000 0.000000 0.000255 -0.000019 12 C 0.000000 0.000089 -0.000007 0.000133 0.000742 13 H 0.000000 0.000004 0.000000 -0.000019 0.000255 14 H 0.000000 -0.000001 0.000000 0.000002 -0.000028 15 C -0.074186 0.003664 -0.099414 0.325400 -0.030444 16 H 0.000418 -0.000034 0.002656 -0.026621 0.003713 17 C 0.003664 -0.074186 -0.099415 -0.030443 0.325397 18 H -0.000034 0.000418 0.002656 0.003713 -0.026621 19 O 7.984622 -0.000027 -0.065070 0.610139 0.000059 20 O -0.000027 7.984621 -0.065070 0.000059 0.610138 21 O -0.065070 -0.065070 8.360731 0.215514 0.215516 22 C 0.610139 0.000059 0.215514 4.305801 -0.025534 23 C 0.000059 0.610138 0.215516 -0.025534 4.305803 Mulliken charges: 1 1 C -0.112911 2 H 0.163184 3 C -0.112910 4 H 0.163184 5 C -0.132338 6 H 0.166904 7 C -0.132336 8 H 0.166903 9 C -0.286685 10 H 0.168036 11 H 0.150364 12 C -0.286683 13 H 0.150363 14 H 0.168036 15 C -0.228077 16 H 0.176564 17 C -0.228081 18 H 0.176566 19 O -0.458047 20 O -0.458046 21 O -0.470748 22 C 0.628379 23 C 0.628379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050273 3 C 0.050274 5 C 0.034566 7 C 0.034567 9 C 0.031715 12 C 0.031716 15 C -0.051513 17 C -0.051515 19 O -0.458047 20 O -0.458046 21 O -0.470748 22 C 0.628379 23 C 0.628379 Electronic spatial extent (au): = 1919.8791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9148 Y= 0.0000 Z= -1.5512 Tot= 6.1148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1750 YY= -82.0839 ZZ= -69.1619 XY= 0.0000 XZ= 0.6959 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7014 YY= -4.6103 ZZ= 8.3117 XY= 0.0000 XZ= 0.6959 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7913 YYY= 0.0005 ZZZ= 1.7507 XYY= 27.6235 XXY= -0.0001 XXZ= -9.5740 XZZ= -7.9226 YZZ= 0.0001 YYZ= -0.9989 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7057 YYYY= -846.9229 ZZZZ= -371.7400 XXXY= 0.0004 XXXZ= 3.5574 YYYX= -0.0002 YYYZ= -0.0003 ZZZX= -14.3678 ZZZY= 0.0003 XXYY= -393.4772 XXZZ= -282.7887 YYZZ= -183.2080 XXYZ= -0.0005 YYXZ= -1.2358 ZZXY= -0.0003 N-N= 8.133751296180D+02 E-N=-3.054121082096D+03 KE= 6.071003599028D+02 1\1\GINC-CX1-27-19-3\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\31-Oct-2 013\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C,-2.7344257291,-0.9045448098,0.0427718089\H,-3.263 258451,-1.4442281656,0.8237500125\C,-2.7343953249,0.4985279104,0.04279 37614\H,-3.2632000751,1.0382095458,0.8237920637\C,-2.3240199195,-1.568 5537833,-1.1088476723\H,-2.4747900223,-2.6432394549,-1.1791904818\C,-2 .3239765662,1.1625574263,-1.1088106129\H,-2.4747012445,2.2372522553,-1 .1791129682\C,-1.2124113274,-0.98211872,-1.9549416482\H,-0.2645941799, -1.345084746,-1.5359264382\H,-1.2562503302,-1.3781931918,-2.9749956779 \C,-1.2124103544,0.5761093574,-1.9549524079\H,-1.2563061553,0.97216981 07,-2.9750097109\H,-0.2645683257,0.9390806595,-1.5359989089\C,-3.97671 07852,-0.8999303278,-2.5112860895\H,-3.5779175393,-1.5459545247,-3.281 752412\C,-3.9767064234,0.4940518513,-2.5112359219\H,-3.5779257021,1.14 01283117,-3.2816649619\O,-5.5622299407,-2.4453065448,-1.484980099\O,-5 .5622073962,2.0393623686,-1.4848022409\O,-5.7049508192,-0.2029852722,- 1.1264294209\C,-5.1275158143,-1.344758316,-1.6947885972\C,-5.127506384 1,0.9388257897,-1.694698876\\Version=ES64L-G09RevD.01\State=1-A\HF=-61 2.6833967\RMSD=9.893e-09\RMSF=9.755e-06\Dipole=2.3437183,0.0000171,-0. 5427247\Quadrupole=-2.7743553,-3.4276381,6.2019935,-0.000033,0.2583129 ,-0.0004152\PG=C01 [X(C10H10O3)]\\@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 30 minutes 46.7 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 15:12:37 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7344257291,-0.9045448098,0.0427718089 H,0,-3.263258451,-1.4442281656,0.8237500125 C,0,-2.7343953249,0.4985279104,0.0427937614 H,0,-3.2632000751,1.0382095458,0.8237920637 C,0,-2.3240199195,-1.5685537833,-1.1088476723 H,0,-2.4747900223,-2.6432394549,-1.1791904818 C,0,-2.3239765662,1.1625574263,-1.1088106129 H,0,-2.4747012445,2.2372522553,-1.1791129682 C,0,-1.2124113274,-0.98211872,-1.9549416482 H,0,-0.2645941799,-1.345084746,-1.5359264382 H,0,-1.2562503302,-1.3781931918,-2.9749956779 C,0,-1.2124103544,0.5761093574,-1.9549524079 H,0,-1.2563061553,0.9721698107,-2.9750097109 H,0,-0.2645683257,0.9390806595,-1.5359989089 C,0,-3.9767107852,-0.8999303278,-2.5112860895 H,0,-3.5779175393,-1.5459545247,-3.281752412 C,0,-3.9767064234,0.4940518513,-2.5112359219 H,0,-3.5779257021,1.1401283117,-3.2816649619 O,0,-5.5622299407,-2.4453065448,-1.484980099 O,0,-5.5622073962,2.0393623686,-1.4848022409 O,0,-5.7049508192,-0.2029852722,-1.1264294209 C,0,-5.1275158143,-1.344758316,-1.6947885972 C,0,-5.1275063841,0.9388257897,-1.694698876 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3912 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3912 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.2683 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.2683 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.098 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0951 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.098 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.394 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4795 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(17,23) 1.4795 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2017 calculate D2E/DX2 analytically ! ! R23 R(20,23) 1.2017 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.4 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.4 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7779 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0945 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.5081 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7779 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.5082 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.0943 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.9668 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.6012 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 98.9845 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.6223 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.6438 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 94.3129 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 118.9666 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.6017 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 98.9843 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 116.6221 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.644 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 94.3125 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 106.9938 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 110.5366 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.7724 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6908 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.3029 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.2024 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.7723 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 110.5363 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 106.9943 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.2024 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.303 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.6906 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 89.7549 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.142 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 97.8682 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.6749 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 120.0203 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 107.4964 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.142 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 89.7545 calculate D2E/DX2 analytically ! ! A39 A(7,17,23) 97.8697 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.6748 calculate D2E/DX2 analytically ! ! A41 A(15,17,23) 107.4963 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 120.02 calculate D2E/DX2 analytically ! ! A43 A(22,21,23) 109.2823 calculate D2E/DX2 analytically ! ! A44 A(15,22,19) 130.7731 calculate D2E/DX2 analytically ! ! A45 A(15,22,21) 107.4368 calculate D2E/DX2 analytically ! ! A46 A(19,22,21) 121.7884 calculate D2E/DX2 analytically ! ! A47 A(17,23,20) 130.7729 calculate D2E/DX2 analytically ! ! A48 A(17,23,21) 107.4369 calculate D2E/DX2 analytically ! ! A49 A(20,23,21) 121.7884 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -165.512 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 165.5131 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -4.5105 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -159.1378 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 100.6447 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -169.9761 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 35.3966 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -64.8209 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 169.9762 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -35.3963 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 64.8209 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 4.511 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 159.1385 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -100.6443 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 86.7015 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -158.6864 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -33.5085 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -68.5043 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 46.1078 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 171.2857 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -170.4154 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -55.8033 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 69.3746 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -175.0852 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 56.3261 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,22) -54.7887 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -53.7538 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 177.6574 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,22) 66.5426 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 64.0216 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -64.5671 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,22) -175.6819 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 33.5042 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) 158.6819 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -86.7061 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -171.2897 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -46.112 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 68.4999 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -69.3786 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 55.7991 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 170.411 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -56.3293 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 175.0821 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,23) 54.7859 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -177.6605 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 53.7509 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) -66.5453 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 64.5643 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -64.0242 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,23) 175.6795 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0029 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -124.8121 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 118.8778 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -118.8716 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.3134 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0034 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 124.8182 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0032 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.3068 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) 0.0018 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) 102.952 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,23) -104.3257 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -102.9489 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0013 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,23) 152.7235 calculate D2E/DX2 analytically ! ! D68 D(22,15,17,7) 104.3278 calculate D2E/DX2 analytically ! ! D69 D(22,15,17,18) -152.722 calculate D2E/DX2 analytically ! ! D70 D(22,15,17,23) 0.0003 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,19) -74.242 calculate D2E/DX2 analytically ! ! D72 D(5,15,22,21) 105.2687 calculate D2E/DX2 analytically ! ! D73 D(16,15,22,19) 20.0514 calculate D2E/DX2 analytically ! ! D74 D(16,15,22,21) -160.4378 calculate D2E/DX2 analytically ! ! D75 D(17,15,22,19) 174.9315 calculate D2E/DX2 analytically ! ! D76 D(17,15,22,21) -5.5578 calculate D2E/DX2 analytically ! ! D77 D(7,17,23,20) 74.241 calculate D2E/DX2 analytically ! ! D78 D(7,17,23,21) -105.2697 calculate D2E/DX2 analytically ! ! D79 D(15,17,23,20) -174.932 calculate D2E/DX2 analytically ! ! D80 D(15,17,23,21) 5.5573 calculate D2E/DX2 analytically ! ! D81 D(18,17,23,20) -20.0528 calculate D2E/DX2 analytically ! ! D82 D(18,17,23,21) 160.4365 calculate D2E/DX2 analytically ! ! D83 D(23,21,22,15) 9.1843 calculate D2E/DX2 analytically ! ! D84 D(23,21,22,19) -171.2516 calculate D2E/DX2 analytically ! ! D85 D(22,21,23,17) -9.1841 calculate D2E/DX2 analytically ! ! D86 D(22,21,23,20) 171.2518 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734426 -0.904545 0.042772 2 1 0 -3.263258 -1.444228 0.823750 3 6 0 -2.734395 0.498528 0.042794 4 1 0 -3.263200 1.038210 0.823792 5 6 0 -2.324020 -1.568554 -1.108848 6 1 0 -2.474790 -2.643239 -1.179190 7 6 0 -2.323977 1.162557 -1.108811 8 1 0 -2.474701 2.237252 -1.179113 9 6 0 -1.212411 -0.982119 -1.954942 10 1 0 -0.264594 -1.345085 -1.535926 11 1 0 -1.256250 -1.378193 -2.974996 12 6 0 -1.212410 0.576109 -1.954952 13 1 0 -1.256306 0.972170 -2.975010 14 1 0 -0.264568 0.939081 -1.535999 15 6 0 -3.976711 -0.899930 -2.511286 16 1 0 -3.577918 -1.545955 -3.281752 17 6 0 -3.976706 0.494052 -2.511236 18 1 0 -3.577926 1.140128 -3.281665 19 8 0 -5.562230 -2.445307 -1.484980 20 8 0 -5.562207 2.039362 -1.484802 21 8 0 -5.704951 -0.202985 -1.126429 22 6 0 -5.127516 -1.344758 -1.694789 23 6 0 -5.127506 0.938826 -1.694699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086669 0.000000 3 C 1.403073 2.159604 0.000000 4 H 2.159604 2.482438 1.086669 0.000000 5 C 1.391247 2.152338 2.401565 3.378220 0.000000 6 H 2.140949 2.463956 3.381027 4.264575 1.087487 7 C 2.401567 3.378220 1.391248 2.152337 2.731111 8 H 3.381028 4.264573 2.140948 2.463953 3.809436 9 C 2.512649 3.484343 2.915424 4.001103 1.515076 10 H 2.964192 3.817052 3.462829 4.498889 2.115081 11 H 3.393562 4.296849 3.848902 4.929263 2.158443 12 C 2.915436 4.001116 2.512657 3.484350 2.559521 13 H 3.848883 4.929241 3.393556 4.296845 3.328340 14 H 3.462899 4.498969 2.964240 3.817097 3.272924 15 C 2.840159 3.453656 3.165811 3.922783 2.268321 16 H 3.489319 4.118799 3.993000 4.861321 2.508841 17 C 3.165800 3.922763 2.840145 3.453637 2.992057 18 H 3.993001 4.861311 3.489301 4.118764 3.691934 19 O 3.564330 3.408469 4.358544 4.769785 3.375822 20 O 4.358488 4.769694 3.564301 3.408423 4.862536 21 O 3.268522 3.362402 3.268548 3.362451 3.646338 22 C 2.989947 3.135026 3.484813 3.936681 2.872804 23 C 3.484775 3.936617 2.989937 3.135014 3.806535 6 7 8 9 10 6 H 0.000000 7 C 3.809434 0.000000 8 H 4.880492 1.087488 0.000000 9 C 2.225918 2.559522 3.543958 0.000000 10 H 2.587940 3.272881 4.224338 1.098033 0.000000 11 H 2.511991 3.328378 4.216784 1.095129 1.747970 12 C 3.543955 1.515076 2.225916 1.558228 2.182871 13 H 4.216735 2.158441 2.512004 2.204928 2.902434 14 H 4.224383 2.115087 2.587915 2.182871 2.284165 15 C 2.658829 2.992043 3.724598 2.820926 3.863845 16 H 2.615663 3.691894 4.466635 2.770191 3.750516 17 C 3.724607 2.268306 2.658819 3.182746 4.255987 18 H 4.466674 2.508822 2.615628 3.443804 4.494669 19 O 3.108853 4.862558 5.617183 4.613318 5.410917 20 O 5.617144 3.375840 3.108907 5.317058 6.286637 21 O 4.048650 3.646369 4.048709 4.634263 5.574007 22 C 2.998141 3.806552 4.487109 3.940461 4.865516 23 C 4.487075 2.872821 2.998185 4.368721 5.374883 11 12 13 14 15 11 H 0.000000 12 C 2.204928 0.000000 13 H 2.350363 1.095129 0.000000 14 H 2.902396 1.098032 1.747968 0.000000 15 C 2.800833 3.182697 3.334726 4.255954 0.000000 16 H 2.347846 3.443716 3.438738 4.494590 1.081666 17 C 3.334855 2.820907 2.800761 3.863820 1.393982 18 H 3.438919 2.770189 2.347800 3.750481 2.216834 19 O 4.679780 5.317025 5.695640 6.286644 2.440361 20 O 5.695755 4.613338 4.679787 5.410935 3.493839 21 O 4.958755 4.634259 4.958697 5.574031 2.321718 22 C 4.077591 4.368692 4.689711 5.374885 1.479491 23 C 4.689815 3.940466 4.077560 4.865527 2.317794 16 17 18 19 20 16 H 0.000000 17 C 2.216834 0.000000 18 H 2.686083 1.081666 0.000000 19 O 2.823955 3.493839 4.474470 0.000000 20 O 4.474476 2.440361 2.823953 4.484669 0.000000 21 O 3.312590 2.321719 3.312587 2.275287 2.275287 22 C 2.227148 2.317794 3.330776 1.201750 3.418380 23 C 3.330780 1.479492 2.227147 3.418379 1.201750 21 22 23 21 O 0.000000 22 C 1.400039 0.000000 23 C 1.400037 2.283584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.933848 -0.701502 1.460975 2 1 0 0.427825 -1.241161 2.256939 3 6 0 0.933866 0.701571 1.460946 4 1 0 0.427862 1.241276 2.256890 5 6 0 1.310785 -1.365549 0.297993 6 1 0 1.158054 -2.440239 0.232078 7 6 0 1.310805 1.365562 0.297931 8 1 0 1.158100 2.440253 0.231978 9 6 0 2.397456 -0.779135 -0.579913 10 1 0 3.356998 -1.142079 -0.188469 11 1 0 2.324142 -1.175247 -1.598259 12 6 0 2.397443 0.779093 -0.579980 13 1 0 2.324064 1.175116 -1.598356 14 1 0 3.357000 1.142087 -0.188625 15 6 0 -0.381776 -0.696990 -1.056090 16 1 0 -0.005424 -1.343039 -1.837743 17 6 0 -0.381783 0.696992 -1.056090 18 1 0 -0.005454 1.343044 -1.837752 19 8 0 -1.936939 -2.242342 0.015692 20 8 0 -1.936953 2.242327 0.015708 21 8 0 -2.069253 -0.000009 0.378139 22 6 0 -1.508484 -1.141798 -0.206639 23 6 0 -1.508493 1.141786 -0.206632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240704 0.8477599 0.6467299 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3751296180 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.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=274795118. 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) = -612.683396731 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.87D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.53D-12 3.36D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.64D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 414 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14544 -19.14544 -10.32361 -10.32360 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21691 -10.20982 -10.20929 -1.12094 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87275 -0.81557 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62295 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42027 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27218 Alpha occ. eigenvalues -- -0.26656 -0.24230 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01825 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09715 0.10258 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15263 0.16665 0.17507 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27657 0.30573 0.32445 0.38985 Alpha virt. eigenvalues -- 0.39924 0.42226 0.44299 0.45563 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55882 0.56252 0.57121 0.59321 0.61788 Alpha virt. eigenvalues -- 0.62010 0.63279 0.64374 0.65598 0.67823 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72985 0.75264 0.77416 Alpha virt. eigenvalues -- 0.77521 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82949 0.83574 0.84458 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86572 0.87610 0.89303 0.90771 0.92056 Alpha virt. eigenvalues -- 0.94366 0.94388 0.97260 0.99760 1.03104 Alpha virt. eigenvalues -- 1.04348 1.04431 1.07567 1.07802 1.08170 Alpha virt. eigenvalues -- 1.14958 1.15947 1.18252 1.19681 1.23763 Alpha virt. eigenvalues -- 1.24281 1.31778 1.35078 1.35629 1.37402 Alpha virt. eigenvalues -- 1.38490 1.40374 1.43687 1.45296 1.48599 Alpha virt. eigenvalues -- 1.50210 1.51625 1.52385 1.61584 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71422 1.72025 1.73008 1.76305 Alpha virt. eigenvalues -- 1.77757 1.77918 1.79646 1.80455 1.82029 Alpha virt. eigenvalues -- 1.82444 1.84877 1.85993 1.86526 1.89842 Alpha virt. eigenvalues -- 1.92883 1.95323 1.96030 1.98626 2.01078 Alpha virt. eigenvalues -- 2.04058 2.05349 2.07178 2.08687 2.08813 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22477 2.22563 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29478 2.29545 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37562 2.38756 2.41449 2.42270 2.46728 Alpha virt. eigenvalues -- 2.52125 2.57997 2.58156 2.62354 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67079 2.67361 2.69216 2.69767 Alpha virt. eigenvalues -- 2.72642 2.81356 2.83420 2.89750 2.92083 Alpha virt. eigenvalues -- 2.99338 3.03260 3.08485 3.14574 3.23700 Alpha virt. eigenvalues -- 4.03892 4.09584 4.10941 4.17761 4.30258 Alpha virt. eigenvalues -- 4.34175 4.40754 4.41733 4.50911 4.54863 Alpha virt. eigenvalues -- 4.55476 4.74083 4.93959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895999 0.372198 0.512288 -0.045387 0.546445 -0.038227 2 H 0.372198 0.557642 -0.045387 -0.006170 -0.047016 -0.006575 3 C 0.512288 -0.045387 4.895995 0.372198 -0.042803 0.006672 4 H -0.045387 -0.006170 0.372198 0.557642 0.005500 -0.000121 5 C 0.546445 -0.047016 -0.042803 0.005500 4.989223 0.364729 6 H -0.038227 -0.006575 0.006672 -0.000121 0.364729 0.559474 7 C -0.042803 0.005500 0.546447 -0.047016 -0.021648 0.000227 8 H 0.006671 -0.000121 -0.038226 -0.006575 0.000227 -0.000004 9 C -0.031221 0.005056 -0.028368 -0.000087 0.372817 -0.045642 10 H -0.005807 -0.000088 0.001668 -0.000002 -0.035601 -0.000718 11 H 0.003595 -0.000151 0.000743 0.000012 -0.033832 -0.001301 12 C -0.028369 -0.000087 -0.031221 0.005056 -0.031955 0.004711 13 H 0.000743 0.000012 0.003594 -0.000151 0.001400 -0.000143 14 H 0.001668 -0.000002 -0.005807 -0.000088 0.001682 -0.000094 15 C -0.003745 0.000664 -0.030022 -0.000076 0.100672 -0.013643 16 H 0.000293 -0.000073 0.000618 0.000007 -0.009885 -0.000242 17 C -0.030022 -0.000076 -0.003745 0.000664 -0.018692 0.001416 18 H 0.000618 0.000007 0.000292 -0.000073 0.000943 -0.000042 19 O -0.002276 0.000299 0.000144 0.000002 -0.002596 0.002776 20 O 0.000144 0.000002 -0.002276 0.000300 0.000023 0.000000 21 O 0.003597 -0.000306 0.003596 -0.000306 -0.002031 0.000070 22 C -0.002574 0.001553 -0.000914 -0.000066 -0.005496 -0.000206 23 C -0.000914 -0.000066 -0.002573 0.001553 0.000233 -0.000021 7 8 9 10 11 12 1 C -0.042803 0.006671 -0.031221 -0.005807 0.003595 -0.028369 2 H 0.005500 -0.000121 0.005056 -0.000088 -0.000151 -0.000087 3 C 0.546447 -0.038226 -0.028368 0.001668 0.000743 -0.031221 4 H -0.047016 -0.006575 -0.000087 -0.000002 0.000012 0.005056 5 C -0.021648 0.000227 0.372817 -0.035601 -0.033832 -0.031955 6 H 0.000227 -0.000004 -0.045642 -0.000718 -0.001301 0.004711 7 C 4.989219 0.364729 -0.031955 0.001682 0.001401 0.372816 8 H 0.364729 0.559476 0.004711 -0.000094 -0.000143 -0.045642 9 C -0.031955 0.004711 5.061509 0.375140 0.364448 0.327552 10 H 0.001682 -0.000094 0.375140 0.570714 -0.037923 -0.032129 11 H 0.001401 -0.000143 0.364448 -0.037923 0.587025 -0.029467 12 C 0.372816 -0.045642 0.327552 -0.032129 -0.029467 5.061513 13 H -0.033834 -0.001301 -0.029467 0.004233 -0.009549 0.364446 14 H -0.035599 -0.000719 -0.032129 -0.011444 0.004233 0.375139 15 C -0.018693 0.001416 -0.012746 0.002101 -0.005206 -0.010362 16 H 0.000943 -0.000042 -0.003138 0.000061 0.004557 -0.000388 17 C 0.100675 -0.013643 -0.010361 0.000187 0.001199 -0.012748 18 H -0.009885 -0.000242 -0.000388 0.000014 -0.000242 -0.003139 19 O 0.000023 0.000000 0.000089 -0.000001 0.000004 0.000000 20 O -0.002596 0.002775 0.000000 0.000000 0.000000 0.000089 21 O -0.002031 0.000070 -0.000007 0.000000 0.000000 -0.000007 22 C 0.000233 -0.000021 0.000742 -0.000028 0.000255 0.000133 23 C -0.005497 -0.000206 0.000133 0.000002 -0.000019 0.000742 13 14 15 16 17 18 1 C 0.000743 0.001668 -0.003745 0.000293 -0.030022 0.000618 2 H 0.000012 -0.000002 0.000664 -0.000073 -0.000076 0.000007 3 C 0.003594 -0.005807 -0.030022 0.000618 -0.003745 0.000292 4 H -0.000151 -0.000088 -0.000076 0.000007 0.000664 -0.000073 5 C 0.001400 0.001682 0.100672 -0.009885 -0.018692 0.000943 6 H -0.000143 -0.000094 -0.013643 -0.000242 0.001416 -0.000042 7 C -0.033834 -0.035599 -0.018693 0.000943 0.100675 -0.009885 8 H -0.001301 -0.000719 0.001416 -0.000042 -0.013643 -0.000242 9 C -0.029467 -0.032129 -0.012746 -0.003138 -0.010361 -0.000388 10 H 0.004233 -0.011444 0.002101 0.000061 0.000187 0.000014 11 H -0.009549 0.004233 -0.005206 0.004557 0.001199 -0.000242 12 C 0.364446 0.375139 -0.010362 -0.000388 -0.012748 -0.003139 13 H 0.587028 -0.037923 0.001199 -0.000242 -0.005207 0.004557 14 H -0.037923 0.570713 0.000187 0.000014 0.002101 0.000061 15 C 0.001199 0.000187 5.397091 0.356127 0.368476 -0.030384 16 H -0.000242 0.000014 0.356127 0.527684 -0.030384 -0.002602 17 C -0.005207 0.002101 0.368476 -0.030384 5.397095 0.356126 18 H 0.004557 0.000061 -0.030384 -0.002602 0.356126 0.527683 19 O 0.000000 0.000000 -0.074186 0.000418 0.003664 -0.000034 20 O 0.000004 -0.000001 0.003664 -0.000034 -0.074186 0.000418 21 O 0.000000 0.000000 -0.099414 0.002656 -0.099415 0.002656 22 C -0.000019 0.000002 0.325400 -0.026621 -0.030443 0.003713 23 C 0.000255 -0.000028 -0.030444 0.003713 0.325398 -0.026621 19 20 21 22 23 1 C -0.002276 0.000144 0.003597 -0.002574 -0.000914 2 H 0.000299 0.000002 -0.000306 0.001553 -0.000066 3 C 0.000144 -0.002276 0.003596 -0.000914 -0.002573 4 H 0.000002 0.000300 -0.000306 -0.000066 0.001553 5 C -0.002596 0.000023 -0.002031 -0.005496 0.000233 6 H 0.002776 0.000000 0.000070 -0.000206 -0.000021 7 C 0.000023 -0.002596 -0.002031 0.000233 -0.005497 8 H 0.000000 0.002775 0.000070 -0.000021 -0.000206 9 C 0.000089 0.000000 -0.000007 0.000742 0.000133 10 H -0.000001 0.000000 0.000000 -0.000028 0.000002 11 H 0.000004 0.000000 0.000000 0.000255 -0.000019 12 C 0.000000 0.000089 -0.000007 0.000133 0.000742 13 H 0.000000 0.000004 0.000000 -0.000019 0.000255 14 H 0.000000 -0.000001 0.000000 0.000002 -0.000028 15 C -0.074186 0.003664 -0.099414 0.325400 -0.030444 16 H 0.000418 -0.000034 0.002656 -0.026621 0.003713 17 C 0.003664 -0.074186 -0.099415 -0.030443 0.325398 18 H -0.000034 0.000418 0.002656 0.003713 -0.026621 19 O 7.984622 -0.000027 -0.065070 0.610139 0.000059 20 O -0.000027 7.984621 -0.065070 0.000059 0.610139 21 O -0.065070 -0.065070 8.360733 0.215514 0.215516 22 C 0.610139 0.000059 0.215514 4.305800 -0.025534 23 C 0.000059 0.610139 0.215516 -0.025534 4.305802 Mulliken charges: 1 1 C -0.112912 2 H 0.163184 3 C -0.112912 4 H 0.163184 5 C -0.132338 6 H 0.166904 7 C -0.132336 8 H 0.166903 9 C -0.286686 10 H 0.168036 11 H 0.150364 12 C -0.286684 13 H 0.150364 14 H 0.168036 15 C -0.228076 16 H 0.176564 17 C -0.228080 18 H 0.176566 19 O -0.458047 20 O -0.458046 21 O -0.470750 22 C 0.628380 23 C 0.628380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050272 3 C 0.050273 5 C 0.034566 7 C 0.034567 9 C 0.031715 12 C 0.031715 15 C -0.051512 17 C -0.051514 19 O -0.458047 20 O -0.458046 21 O -0.470750 22 C 0.628380 23 C 0.628380 APT charges: 1 1 C -0.096323 2 H 0.048046 3 C -0.096321 4 H 0.048046 5 C 0.114608 6 H 0.003843 7 C 0.114603 8 H 0.003841 9 C 0.074764 10 H -0.024416 11 H -0.020088 12 C 0.074763 13 H -0.020088 14 H -0.024415 15 C -0.140886 16 H 0.043500 17 C -0.140873 18 H 0.043499 19 O -0.706671 20 O -0.706667 21 O -0.752009 22 C 1.079627 23 C 1.079616 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048277 3 C -0.048276 5 C 0.118451 7 C 0.118444 9 C 0.030260 12 C 0.030261 15 C -0.097386 17 C -0.097374 19 O -0.706671 20 O -0.706667 21 O -0.752009 22 C 1.079627 23 C 1.079616 Electronic spatial extent (au): = 1919.8791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9147 Y= 0.0000 Z= -1.5512 Tot= 6.1148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1751 YY= -82.0839 ZZ= -69.1619 XY= 0.0000 XZ= 0.6958 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7015 YY= -4.6103 ZZ= 8.3117 XY= 0.0000 XZ= 0.6958 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7913 YYY= 0.0005 ZZZ= 1.7506 XYY= 27.6235 XXY= -0.0001 XXZ= -9.5741 XZZ= -7.9226 YZZ= 0.0001 YYZ= -0.9990 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7057 YYYY= -846.9227 ZZZZ= -371.7400 XXXY= 0.0004 XXXZ= 3.5574 YYYX= -0.0002 YYYZ= -0.0003 ZZZX= -14.3679 ZZZY= 0.0003 XXYY= -393.4771 XXZZ= -282.7887 YYZZ= -183.2079 XXYZ= -0.0005 YYXZ= -1.2358 ZZXY= -0.0003 N-N= 8.133751296180D+02 E-N=-3.054121096602D+03 KE= 6.071003664873D+02 Exact polarizability: 116.719 0.000 120.936 1.897 0.000 93.071 Approx polarizability: 182.094 0.001 232.689 16.761 0.000 170.739 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 --- -447.0149 -14.1959 -0.0004 0.0006 0.0008 4.6517 Low frequencies --- 11.3125 59.7077 118.3830 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2415846 23.7203129 7.2736020 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 -- -447.0143 59.6938 118.3610 Red. masses -- 7.5742 4.5313 6.0180 Frc consts -- 0.8917 0.0095 0.0497 IR Inten -- 1.4393 1.2848 0.2318 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 2 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 3 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 4 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 5 6 0.28 -0.09 0.24 -0.05 0.03 0.15 0.18 0.02 0.08 6 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 7 6 0.28 0.09 0.24 0.05 0.02 -0.15 -0.18 0.02 -0.08 8 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 9 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 10 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 11 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 12 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 13 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 14 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 15 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 16 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 17 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 18 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 19 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 20 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 21 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 22 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 23 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 4 5 6 A A A Frequencies -- 126.1696 164.5609 175.5429 Red. masses -- 6.9830 4.9156 15.1574 Frc consts -- 0.0655 0.0784 0.2752 IR Inten -- 4.0331 0.0020 2.3917 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.09 0.07 -0.11 0.04 0.05 0.00 0.01 2 1 0.36 0.00 0.15 0.11 -0.13 0.05 0.07 0.00 0.02 3 6 0.26 0.00 0.09 -0.07 -0.11 -0.04 0.05 0.00 0.01 4 1 0.36 0.00 0.15 -0.11 -0.13 -0.05 0.07 0.00 0.02 5 6 0.14 0.00 0.05 0.23 -0.13 0.12 0.01 0.00 0.00 6 1 0.15 -0.01 0.08 0.25 -0.14 0.09 -0.01 0.01 -0.01 7 6 0.14 0.00 0.05 -0.23 -0.13 -0.12 0.01 0.00 0.00 8 1 0.15 0.01 0.08 -0.25 -0.14 -0.09 -0.01 -0.01 -0.01 9 6 0.04 0.00 -0.06 0.14 -0.05 0.08 0.00 0.00 -0.02 10 1 0.09 0.00 -0.17 0.19 0.16 0.15 0.01 0.00 -0.04 11 1 -0.06 0.00 -0.06 0.23 -0.18 0.13 -0.02 0.00 -0.02 12 6 0.04 0.00 -0.06 -0.14 -0.05 -0.08 0.00 0.00 -0.02 13 1 -0.06 0.00 -0.06 -0.23 -0.18 -0.13 -0.02 0.00 -0.02 14 1 0.09 0.00 -0.17 -0.19 0.16 -0.15 0.01 0.00 -0.04 15 6 0.03 0.00 0.17 -0.05 0.10 -0.08 0.00 0.00 0.03 16 1 0.06 0.01 0.17 0.02 0.13 -0.06 0.09 -0.02 0.09 17 6 0.03 0.00 0.17 0.05 0.10 0.08 0.00 0.00 0.03 18 1 0.06 -0.01 0.17 -0.02 0.13 0.06 0.09 0.02 0.09 19 8 -0.21 0.01 -0.15 0.08 0.07 0.03 0.26 -0.08 0.31 20 8 -0.21 -0.01 -0.15 -0.08 0.07 -0.03 0.26 0.08 0.31 21 8 -0.20 0.00 -0.08 0.00 0.07 0.00 -0.53 0.00 -0.55 22 6 -0.12 0.01 -0.01 0.04 0.07 -0.02 -0.08 -0.02 -0.06 23 6 -0.12 -0.01 -0.01 -0.04 0.07 0.02 -0.08 0.02 -0.06 7 8 9 A A A Frequencies -- 208.6551 242.3451 365.1986 Red. masses -- 1.9728 3.9024 3.2802 Frc consts -- 0.0506 0.1350 0.2578 IR Inten -- 1.0725 2.7871 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 2 1 -0.11 -0.05 -0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 3 6 0.05 -0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 4 1 0.11 -0.05 0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 5 6 -0.05 0.02 -0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 6 1 -0.03 0.02 -0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 7 6 0.05 0.02 0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 8 1 0.03 0.02 0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 9 6 0.09 0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 10 1 0.03 0.22 0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 11 1 0.40 -0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 12 6 -0.09 0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 13 1 -0.40 -0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 14 1 -0.03 0.22 -0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 15 6 0.02 -0.03 0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 16 1 -0.01 -0.04 0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 17 6 -0.02 -0.03 -0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 18 1 0.01 -0.04 -0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 19 8 -0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 20 8 0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 21 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 22 6 -0.02 -0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 23 6 0.02 -0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 10 11 12 A A A Frequencies -- 409.0810 414.8443 537.5439 Red. masses -- 9.1823 6.2826 4.5717 Frc consts -- 0.9054 0.6370 0.7783 IR Inten -- 7.9881 1.1030 0.4758 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 0.11 -0.02 0.03 0.06 -0.16 0.20 2 1 0.10 0.02 0.01 0.23 -0.07 0.07 0.23 -0.06 0.38 3 6 0.06 0.00 -0.02 -0.11 -0.02 -0.03 -0.06 -0.16 -0.20 4 1 0.10 -0.02 0.01 -0.23 -0.07 -0.07 -0.23 -0.06 -0.38 5 6 -0.05 0.00 -0.06 0.02 -0.02 -0.03 -0.13 -0.03 0.09 6 1 -0.12 0.02 -0.11 0.04 -0.03 0.04 0.06 -0.05 -0.08 7 6 -0.05 0.00 -0.06 -0.02 -0.02 0.03 0.13 -0.03 -0.09 8 1 -0.12 -0.02 -0.11 -0.04 -0.03 -0.04 -0.06 -0.05 0.08 9 6 0.05 0.00 0.07 0.04 -0.08 -0.02 -0.15 0.16 0.11 10 1 -0.02 0.00 0.23 0.04 -0.07 -0.03 -0.21 0.10 0.18 11 1 0.20 0.00 0.05 0.02 -0.06 -0.03 -0.11 0.10 0.13 12 6 0.05 0.00 0.07 -0.04 -0.08 0.02 0.15 0.16 -0.11 13 1 0.20 0.00 0.05 -0.02 -0.06 0.03 0.11 0.10 -0.13 14 1 -0.02 0.00 0.23 -0.04 -0.07 0.03 0.21 0.10 -0.18 15 6 -0.18 0.02 0.07 0.25 -0.03 0.29 -0.02 -0.02 0.01 16 1 -0.26 -0.01 0.06 0.20 -0.14 0.36 -0.04 -0.04 0.02 17 6 -0.18 -0.02 0.07 -0.25 -0.03 -0.29 0.02 -0.02 -0.01 18 1 -0.26 0.01 0.06 -0.20 -0.14 -0.36 0.04 -0.04 -0.02 19 8 0.25 -0.22 -0.24 0.03 0.06 -0.14 0.03 0.00 -0.02 20 8 0.25 0.22 -0.24 -0.03 0.06 0.14 -0.03 0.00 0.02 21 8 -0.20 0.00 0.24 0.00 0.06 0.00 0.00 0.03 0.00 22 6 -0.08 -0.02 0.09 0.12 0.07 0.13 -0.01 0.02 0.00 23 6 -0.08 0.02 0.09 -0.12 0.07 -0.13 0.01 0.02 0.00 13 14 15 A A A Frequencies -- 552.2623 593.1926 600.6234 Red. masses -- 3.0956 6.0110 4.7770 Frc consts -- 0.5563 1.2462 1.0153 IR Inten -- 0.4141 0.1650 5.9020 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 2 1 0.48 -0.04 0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 3 6 -0.23 0.04 -0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 4 1 -0.48 -0.04 -0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 5 6 -0.07 0.05 -0.10 0.02 0.31 0.01 0.01 -0.02 0.06 6 1 -0.05 0.04 0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 7 6 0.07 0.05 0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 8 1 0.05 0.04 -0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 9 6 0.02 -0.08 -0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 10 1 -0.06 -0.06 0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 11 1 0.21 -0.09 -0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 12 6 -0.02 -0.08 0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 13 1 -0.21 -0.09 0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 14 1 0.06 -0.06 -0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 15 6 0.02 0.04 -0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 16 1 0.00 0.15 -0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 17 6 -0.02 0.04 0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 18 1 0.00 0.15 0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 19 8 -0.04 0.00 0.05 -0.01 -0.10 0.02 -0.15 0.06 0.10 20 8 0.04 0.00 -0.05 -0.01 0.10 0.02 0.15 0.06 -0.10 21 8 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 22 6 -0.01 -0.03 -0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 23 6 0.01 -0.03 0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 16 17 18 A A A Frequencies -- 625.2047 717.8139 730.8315 Red. masses -- 9.3255 8.0378 4.1034 Frc consts -- 2.1477 2.4401 1.2913 IR Inten -- 3.6210 22.4920 17.4391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.08 0.02 -0.03 0.02 0.03 0.00 0.00 2 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 -0.19 0.04 -0.12 3 6 -0.02 0.00 0.08 -0.02 -0.03 -0.02 0.03 0.00 0.00 4 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 -0.19 -0.04 -0.12 5 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 6 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 -0.15 0.03 -0.09 7 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 8 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 -0.15 -0.03 -0.09 9 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 0.00 10 1 0.02 -0.04 -0.02 0.02 0.00 -0.02 0.01 -0.02 -0.03 11 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 -0.01 0.01 -0.01 12 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 0.00 13 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 -0.01 -0.01 -0.01 14 1 0.02 0.04 -0.02 -0.02 0.00 0.02 0.01 0.02 -0.03 15 6 -0.01 0.05 -0.07 -0.14 0.35 0.14 0.04 0.01 0.06 16 1 -0.26 -0.22 0.04 0.01 0.29 0.28 0.44 -0.04 0.30 17 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 0.04 -0.01 0.06 18 1 -0.26 0.22 0.04 -0.01 0.29 -0.28 0.44 0.04 0.30 19 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 0.07 0.02 0.05 20 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 0.07 -0.02 0.05 21 8 -0.22 0.00 0.09 0.00 -0.10 0.00 0.06 0.00 0.15 22 6 0.04 0.33 0.08 -0.12 -0.04 0.27 -0.21 0.06 -0.23 23 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 -0.21 -0.06 -0.23 19 20 21 A A A Frequencies -- 746.9640 759.7708 814.3714 Red. masses -- 1.2790 8.4106 1.2312 Frc consts -- 0.4204 2.8605 0.4811 IR Inten -- 15.5313 1.8842 30.7587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.01 2 1 0.41 -0.06 0.23 0.07 0.00 0.01 -0.13 0.08 -0.03 3 6 -0.06 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.01 4 1 0.41 0.06 0.23 -0.07 0.00 -0.01 -0.13 -0.08 -0.03 5 6 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.01 6 1 0.40 -0.11 0.25 0.00 0.00 0.01 -0.10 -0.04 -0.02 7 6 0.01 0.03 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 8 1 0.40 0.11 0.25 0.00 0.00 -0.01 -0.10 0.04 -0.02 9 6 0.01 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 0.04 10 1 -0.01 0.01 0.02 -0.08 -0.01 0.10 0.11 -0.21 -0.29 11 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.20 -0.02 12 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 0.04 13 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.27 -0.20 -0.02 14 1 -0.01 -0.01 0.02 0.08 -0.01 -0.10 0.11 0.21 -0.29 15 6 0.01 -0.02 0.00 -0.13 -0.05 -0.21 0.02 -0.02 0.01 16 1 -0.14 0.01 -0.11 -0.28 -0.11 -0.23 -0.34 0.10 -0.28 17 6 0.01 0.02 0.00 0.13 -0.05 0.21 0.02 0.02 0.01 18 1 -0.14 -0.01 -0.11 0.28 -0.11 0.23 -0.34 -0.10 -0.28 19 8 0.02 0.01 0.01 -0.08 0.06 -0.09 0.01 0.00 0.00 20 8 0.02 -0.01 0.01 0.08 0.06 0.09 0.01 0.00 0.00 21 8 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.01 22 6 -0.04 0.02 -0.04 0.38 -0.06 0.32 -0.02 0.01 -0.02 23 6 -0.04 -0.02 -0.04 -0.38 -0.06 -0.32 -0.02 -0.01 -0.02 22 23 24 A A A Frequencies -- 838.6575 847.2416 863.6926 Red. masses -- 2.7129 1.5550 1.3077 Frc consts -- 1.1242 0.6576 0.5748 IR Inten -- 0.6668 0.5533 20.6654 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.07 -0.05 0.04 -0.09 0.04 0.01 0.01 2 1 0.05 -0.04 -0.10 0.26 -0.02 0.06 -0.27 0.03 -0.17 3 6 0.04 -0.01 -0.07 0.05 0.04 0.09 0.04 -0.01 0.01 4 1 0.05 0.04 -0.10 -0.26 -0.02 -0.06 -0.27 -0.03 -0.17 5 6 0.05 0.11 -0.05 -0.02 -0.07 -0.02 0.05 0.02 0.01 6 1 0.26 0.09 -0.12 0.46 -0.16 0.33 0.14 0.01 0.03 7 6 0.05 -0.11 -0.05 0.02 -0.07 0.02 0.05 -0.02 0.01 8 1 0.26 -0.09 -0.12 -0.46 -0.16 -0.33 0.14 -0.01 0.03 9 6 -0.08 0.16 0.14 -0.07 0.02 0.00 -0.07 0.03 -0.01 10 1 -0.06 -0.09 -0.14 -0.14 0.02 0.16 -0.07 0.25 0.20 11 1 -0.32 0.40 0.07 0.11 0.01 -0.01 0.14 -0.17 0.06 12 6 -0.08 -0.16 0.14 0.07 0.02 0.00 -0.07 -0.03 -0.01 13 1 -0.32 -0.40 0.07 -0.11 0.01 0.01 0.14 0.17 0.06 14 1 -0.06 0.09 -0.14 0.14 0.02 -0.16 -0.07 -0.25 0.20 15 6 -0.01 0.00 0.00 0.01 0.03 0.02 0.02 -0.01 0.03 16 1 0.08 -0.04 0.08 0.00 0.04 0.00 -0.34 0.13 -0.27 17 6 -0.01 0.00 0.00 -0.01 0.03 -0.02 0.02 0.01 0.03 18 1 0.08 0.04 0.08 0.00 0.04 0.00 -0.34 -0.13 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 22 6 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.03 23 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 25 26 27 A A A Frequencies -- 893.8523 902.4697 915.4896 Red. masses -- 8.3361 3.5739 2.5864 Frc consts -- 3.9242 1.7150 1.2772 IR Inten -- 4.6116 135.7803 13.2005 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 2 1 -0.17 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 3 6 0.03 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 4 1 -0.17 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 5 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 6 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 7 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 8 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 9 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 10 1 0.00 0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 11 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 12 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 13 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 14 1 0.00 -0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 15 6 0.31 -0.04 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 16 1 0.29 -0.15 -0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 17 6 0.31 0.04 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 18 1 0.29 0.15 -0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 19 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 20 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 21 8 -0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 22 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 23 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 939.0668 983.5018 989.0085 Red. masses -- 1.4659 1.7895 1.2804 Frc consts -- 0.7616 1.0198 0.7379 IR Inten -- 0.3010 5.7667 4.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.13 0.04 -0.02 0.05 0.03 0.00 2 1 0.04 0.09 0.06 -0.51 0.12 -0.37 -0.27 0.11 -0.16 3 6 -0.01 0.03 0.00 -0.13 0.04 0.02 0.05 -0.03 0.00 4 1 -0.04 0.09 -0.06 0.51 0.12 0.37 -0.27 -0.11 -0.16 5 6 -0.03 -0.08 0.01 0.00 -0.09 0.00 -0.07 0.02 -0.01 6 1 -0.24 -0.05 -0.01 -0.05 -0.08 0.03 0.35 -0.07 0.41 7 6 0.03 -0.08 -0.01 0.00 -0.09 0.00 -0.07 -0.02 -0.01 8 1 0.24 -0.05 0.01 0.05 -0.08 -0.03 0.35 0.07 0.41 9 6 0.02 0.03 -0.05 -0.07 0.04 0.02 0.02 -0.04 0.00 10 1 0.01 0.11 0.04 -0.09 0.07 0.08 -0.04 -0.17 0.01 11 1 0.20 0.12 -0.10 0.04 0.04 0.01 -0.01 0.01 -0.02 12 6 -0.02 0.03 0.05 0.07 0.04 -0.02 0.02 0.04 0.00 13 1 -0.20 0.12 0.10 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 14 1 -0.01 0.11 -0.04 0.09 0.07 -0.08 -0.04 0.17 0.01 15 6 -0.07 0.01 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 16 1 0.39 -0.19 0.38 -0.10 0.06 -0.09 0.03 -0.18 0.14 17 6 0.07 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.01 18 1 -0.39 -0.19 -0.38 0.10 0.06 0.09 0.03 0.18 0.14 19 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 22 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 23 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1024.4668 1029.0860 1053.0826 Red. masses -- 1.6595 2.6729 1.8127 Frc consts -- 1.0262 1.6678 1.1844 IR Inten -- 1.7081 2.4730 7.7617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.10 -0.01 -0.10 0.13 0.05 0.00 -0.03 2 1 0.37 -0.05 0.07 -0.23 -0.06 0.04 -0.02 0.01 -0.07 3 6 0.00 0.05 0.10 -0.01 0.10 0.13 -0.05 0.00 0.03 4 1 -0.37 -0.05 -0.07 -0.23 0.06 0.04 0.02 0.01 0.07 5 6 0.04 -0.07 0.02 -0.05 -0.13 -0.04 -0.08 -0.02 -0.05 6 1 -0.44 0.02 -0.26 0.25 -0.17 -0.24 0.21 -0.07 0.16 7 6 -0.04 -0.07 -0.02 -0.05 0.13 -0.04 0.08 -0.02 0.05 8 1 0.44 0.02 0.26 0.25 0.17 -0.24 -0.21 -0.07 -0.16 9 6 -0.04 0.03 0.08 0.04 0.15 -0.05 0.07 0.01 0.13 10 1 0.02 0.03 -0.07 0.04 0.17 -0.03 0.22 -0.07 -0.32 11 1 -0.16 0.02 0.10 0.21 0.31 -0.13 -0.35 0.13 0.11 12 6 0.04 0.03 -0.08 0.04 -0.15 -0.05 -0.07 0.01 -0.13 13 1 0.16 0.02 -0.10 0.21 -0.31 -0.13 0.35 0.13 -0.11 14 1 -0.02 0.03 0.07 0.04 -0.17 -0.03 -0.22 -0.07 0.32 15 6 0.03 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.04 16 1 -0.10 0.05 -0.11 0.01 -0.15 0.11 0.26 -0.02 0.10 17 6 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 18 1 0.10 0.05 0.11 0.01 0.15 0.11 -0.26 -0.02 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 23 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 34 35 36 A A A Frequencies -- 1063.0451 1084.0666 1114.5889 Red. masses -- 1.2494 2.4699 1.7506 Frc consts -- 0.8319 1.7102 1.2813 IR Inten -- 6.4613 35.3679 0.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 0.00 -0.01 0.01 0.10 -0.05 2 1 -0.05 -0.02 -0.03 0.01 0.01 -0.01 -0.03 0.44 0.14 3 6 0.01 0.02 0.01 -0.01 0.00 0.01 0.01 -0.10 -0.05 4 1 -0.05 0.02 -0.03 -0.01 0.01 0.01 -0.03 -0.44 0.14 5 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 0.01 0.07 6 1 0.12 -0.03 0.08 0.05 -0.02 0.04 -0.26 0.03 0.24 7 6 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.04 -0.01 0.07 8 1 0.12 0.03 0.08 -0.05 -0.02 -0.04 -0.26 -0.03 0.24 9 6 0.01 0.01 -0.01 0.04 0.00 0.03 0.04 0.11 -0.03 10 1 -0.03 -0.08 0.01 0.07 -0.02 -0.08 0.10 0.27 -0.06 11 1 0.03 0.07 -0.03 -0.10 0.04 0.03 0.11 0.16 -0.05 12 6 0.01 -0.01 -0.01 -0.04 0.00 -0.03 0.04 -0.11 -0.03 13 1 0.03 -0.07 -0.03 0.10 0.04 -0.03 0.11 -0.16 -0.05 14 1 -0.03 0.08 0.01 -0.07 -0.02 0.08 0.10 -0.27 -0.06 15 6 -0.03 0.07 0.02 -0.09 0.07 0.11 0.00 0.00 0.00 16 1 0.31 0.56 -0.21 -0.54 -0.28 0.18 0.00 0.02 -0.01 17 6 -0.03 -0.07 0.02 0.09 0.07 -0.11 0.00 0.00 0.00 18 1 0.31 -0.56 -0.21 0.54 -0.28 -0.18 0.00 -0.02 -0.01 19 8 0.00 0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 21 8 -0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 22 6 0.03 -0.01 -0.01 0.11 -0.09 -0.13 0.00 0.00 0.00 23 6 0.03 0.01 -0.01 -0.11 -0.09 0.13 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0379 1192.3982 1236.3959 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0126 IR Inten -- 1.0508 2.0902 19.0624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.01 0.02 0.01 0.01 -0.02 0.00 2 1 -0.07 0.36 0.21 -0.08 0.41 0.23 0.02 -0.18 -0.10 3 6 0.01 0.04 -0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 4 1 0.07 0.36 -0.21 -0.08 -0.41 0.23 0.02 0.18 -0.10 5 6 0.03 -0.04 -0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.03 6 1 0.28 -0.05 -0.47 0.25 -0.02 -0.32 0.02 -0.03 0.12 7 6 -0.03 -0.04 0.06 0.00 0.00 -0.02 -0.04 0.01 -0.03 8 1 -0.28 -0.05 0.47 0.25 0.02 -0.32 0.02 0.03 0.12 9 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.04 10 1 -0.04 -0.11 0.01 0.03 0.00 -0.03 0.29 0.43 -0.24 11 1 -0.03 -0.05 0.03 -0.15 -0.27 0.12 -0.18 -0.23 0.14 12 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.02 0.00 0.04 13 1 0.03 -0.05 -0.03 -0.15 0.27 0.12 -0.18 0.23 0.14 14 1 0.04 -0.11 -0.01 0.03 0.00 -0.03 0.29 -0.43 -0.24 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 16 1 0.03 -0.01 0.03 0.06 0.02 0.01 0.08 0.04 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.03 -0.01 -0.03 0.06 -0.02 0.01 0.08 -0.04 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 23 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 40 41 42 A A A Frequencies -- 1266.9255 1291.2525 1318.7938 Red. masses -- 7.5844 1.0895 1.9936 Frc consts -- 7.1725 1.0703 2.0429 IR Inten -- 254.3417 1.4084 3.5674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.03 -0.06 -0.06 2 1 -0.02 0.09 0.04 0.01 0.03 0.02 0.05 -0.15 -0.12 3 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 0.06 -0.06 4 1 -0.02 -0.09 0.04 -0.01 0.03 -0.02 0.05 0.15 -0.12 5 6 -0.01 0.01 0.03 -0.02 0.00 -0.02 -0.07 -0.02 0.08 6 1 0.03 0.01 -0.08 0.03 -0.01 -0.02 -0.04 -0.01 -0.03 7 6 -0.01 -0.01 0.03 0.02 0.00 0.02 -0.07 0.02 0.08 8 1 0.03 -0.01 -0.08 -0.03 -0.01 0.02 -0.04 0.01 -0.03 9 6 0.00 0.01 -0.02 -0.04 -0.01 -0.04 0.06 0.13 -0.04 10 1 -0.11 -0.18 0.09 0.18 0.49 -0.13 -0.16 -0.29 0.13 11 1 0.03 0.02 -0.03 -0.11 -0.42 0.13 -0.24 -0.42 0.19 12 6 0.00 -0.01 -0.02 0.04 -0.01 0.04 0.06 -0.13 -0.04 13 1 0.03 -0.02 -0.03 0.11 -0.42 -0.13 -0.24 0.42 0.19 14 1 -0.11 0.18 0.09 -0.18 0.49 0.13 -0.16 0.29 0.13 15 6 0.14 0.07 -0.10 0.00 0.00 -0.01 0.02 0.04 0.01 16 1 0.20 0.24 -0.22 0.00 -0.04 0.03 -0.13 -0.06 0.02 17 6 0.14 -0.07 -0.10 0.00 0.00 0.01 0.02 -0.04 0.01 18 1 0.20 -0.24 -0.22 0.00 -0.04 -0.03 -0.13 0.06 0.02 19 8 0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 20 8 0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 21 8 0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 22 6 -0.31 0.18 0.28 0.00 0.00 0.00 0.01 -0.01 -0.02 23 6 -0.31 -0.18 0.28 0.00 0.00 0.00 0.01 0.01 -0.02 43 44 45 A A A Frequencies -- 1340.4117 1371.6147 1407.2461 Red. masses -- 1.8405 1.3196 1.5852 Frc consts -- 1.9483 1.4627 1.8496 IR Inten -- 0.5804 0.4865 2.6838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.06 -0.01 2 1 0.01 -0.01 -0.01 0.04 -0.24 -0.13 -0.06 0.39 0.25 3 6 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 -0.06 0.01 4 1 -0.01 -0.01 0.01 -0.04 -0.24 0.13 0.06 0.39 -0.25 5 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.07 0.04 -0.08 6 1 0.01 0.00 0.00 0.18 0.01 -0.27 -0.18 0.05 0.32 7 6 0.01 0.00 0.00 0.02 0.01 -0.03 -0.07 0.04 0.08 8 1 -0.01 0.00 0.00 -0.18 0.01 0.27 0.18 0.05 -0.32 9 6 0.01 0.01 -0.01 -0.05 -0.08 0.04 -0.07 -0.05 0.06 10 1 0.02 0.02 -0.01 0.15 0.29 -0.11 0.08 0.19 -0.09 11 1 -0.03 -0.08 0.03 0.19 0.35 -0.15 0.12 0.24 -0.06 12 6 -0.01 0.01 0.01 0.05 -0.08 -0.04 0.07 -0.05 -0.06 13 1 0.03 -0.08 -0.03 -0.19 0.35 0.15 -0.12 0.24 0.06 14 1 -0.02 0.02 0.01 -0.15 0.29 0.11 -0.08 0.19 0.09 15 6 -0.12 -0.07 0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 16 1 0.26 0.58 -0.23 0.00 0.02 -0.01 0.02 0.03 -0.01 17 6 0.12 -0.07 -0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 18 1 -0.26 0.58 0.23 0.00 0.02 0.01 -0.02 0.03 0.01 19 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.6999 1482.4132 1516.1262 Red. masses -- 3.0453 1.9539 1.1119 Frc consts -- 3.7035 2.5299 1.5058 IR Inten -- 26.2409 3.3264 3.4184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 0.01 -0.01 -0.03 2 1 0.01 0.09 0.06 0.08 -0.21 -0.23 -0.01 0.07 0.02 3 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 -0.01 -0.01 0.03 4 1 0.01 -0.09 0.06 0.08 0.21 -0.23 0.01 0.07 -0.02 5 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 0.01 0.02 6 1 0.22 0.03 -0.14 0.27 0.00 -0.46 0.02 0.01 -0.03 7 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 0.01 -0.02 8 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 -0.02 0.01 0.03 9 6 0.00 -0.07 0.00 0.01 -0.04 -0.01 0.03 -0.04 -0.03 10 1 0.14 0.24 -0.06 0.08 0.10 -0.05 -0.07 0.23 0.42 11 1 0.09 0.22 -0.12 0.12 0.14 -0.10 -0.44 0.22 -0.07 12 6 0.00 0.07 0.00 0.01 0.04 -0.02 -0.03 -0.04 0.03 13 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 0.44 0.22 0.07 14 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 0.07 0.23 -0.42 15 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 16 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 0.01 0.00 0.00 17 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 18 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 -0.01 0.00 0.00 19 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5237 1558.3323 1589.4404 Red. masses -- 1.3478 2.6235 3.3582 Frc consts -- 1.8724 3.7536 4.9985 IR Inten -- 7.8800 3.2426 9.4546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.03 -0.02 0.21 0.07 -0.08 0.11 0.20 2 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 -0.44 -0.11 3 6 0.00 -0.08 0.03 -0.02 -0.21 0.07 0.08 0.11 -0.20 4 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 -0.44 0.11 5 6 0.01 -0.02 -0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 6 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 7 6 0.01 0.02 -0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 8 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 9 6 -0.04 0.04 0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 10 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 11 1 0.42 -0.23 0.08 -0.42 0.07 0.00 -0.25 0.02 0.04 12 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 13 1 0.42 0.23 0.08 -0.42 -0.07 0.00 0.25 0.02 -0.04 14 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 0.04 0.08 -0.15 15 6 0.00 0.05 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 16 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 17 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 18 1 -0.05 0.02 0.05 -0.03 0.03 0.10 -0.03 0.00 -0.02 19 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.7633 1913.2701 3034.3198 Red. masses -- 12.7581 12.5312 1.0701 Frc consts -- 25.8312 27.0269 5.8050 IR Inten -- 570.0063 271.6219 16.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 -0.01 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 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.01 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 10 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.59 0.21 -0.25 11 1 0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 13 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.18 14 1 0.01 -0.01 0.00 0.01 -0.02 0.00 0.59 0.21 0.25 15 6 0.03 0.05 -0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 16 1 -0.05 -0.11 0.04 0.06 0.12 -0.03 0.00 0.00 0.00 17 6 -0.03 0.05 0.03 -0.04 0.05 0.02 0.00 0.00 0.00 18 1 0.05 -0.11 -0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 19 8 0.14 0.34 -0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 20 8 -0.14 0.34 0.08 -0.13 0.32 0.07 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 22 6 -0.26 -0.50 0.15 0.23 0.53 -0.13 0.00 0.00 0.00 23 6 0.26 -0.50 -0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.4805 3076.1500 3095.3785 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8471 6.1035 6.1963 IR Inten -- 35.8509 9.0424 30.9227 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 9 6 -0.04 0.03 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 10 1 0.57 -0.20 0.25 0.16 -0.06 0.05 0.23 -0.09 0.08 11 1 -0.03 -0.09 -0.25 0.05 0.24 0.63 0.05 0.23 0.61 12 6 -0.04 -0.03 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.06 13 1 -0.03 0.09 -0.25 -0.05 0.24 -0.63 0.05 -0.23 0.61 14 1 0.57 0.20 0.25 -0.16 -0.06 -0.05 0.23 0.09 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 -- 3185.4406 3189.8795 3200.6449 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4927 6.5265 6.5930 IR Inten -- 1.6105 1.0658 10.2768 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 2 1 -0.21 -0.23 0.34 -0.13 -0.14 0.20 0.25 0.26 -0.40 3 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.04 4 1 0.21 -0.23 -0.34 -0.13 0.14 0.20 -0.25 0.26 0.40 5 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 6 1 0.08 0.53 0.03 0.10 0.64 0.04 0.07 0.45 0.03 7 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 8 1 -0.08 0.53 -0.03 0.10 -0.64 0.04 -0.07 0.45 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 -- 3212.0647 3250.6541 3265.0236 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6826 0.8536 0.6246 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 1 0.00 0.00 0.00 -0.25 0.42 0.51 -0.25 0.42 0.50 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.25 0.42 -0.51 -0.25 -0.42 0.50 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.376972128.835382790.56395 X 0.99985 0.00000 -0.01722 Y 0.00000 1.00000 0.00000 Z 0.01722 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22407 0.84776 0.64673 1 imaginary frequencies ignored. Zero-point vibrational energy 475886.6 (Joules/Mol) 113.73963 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.89 170.29 181.53 236.77 252.57 (Kelvin) 300.21 348.68 525.44 588.58 596.87 773.40 794.58 853.47 864.16 899.53 1032.77 1051.50 1074.71 1093.14 1171.70 1206.64 1218.99 1242.66 1286.05 1298.45 1317.18 1351.11 1415.04 1422.96 1473.98 1480.62 1515.15 1529.48 1559.73 1603.64 1707.88 1715.59 1778.90 1822.82 1857.82 1897.45 1928.55 1973.45 2024.71 2067.09 2132.86 2181.36 2209.27 2242.09 2286.85 2667.15 2752.77 4365.70 4388.96 4425.89 4453.55 4583.13 4589.52 4605.01 4621.44 4676.96 4697.63 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191609 Thermal correction to Enthalpy= 0.192553 Thermal correction to Gibbs Free Energy= 0.145069 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538327 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.808 99.938 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.846 27.951 Vibration 1 0.597 1.974 4.467 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.375 Vibration 6 0.642 1.827 2.055 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187436D-66 -66.727148 -153.644936 Total V=0 0.441042D+17 16.644480 38.325332 Vib (Bot) 0.189439D-80 -80.722531 -185.870497 Vib (Bot) 1 0.345949D+01 0.539012 1.241121 Vib (Bot) 2 0.172721D+01 0.237346 0.546509 Vib (Bot) 3 0.161733D+01 0.208800 0.480779 Vib (Bot) 4 0.122677D+01 0.088763 0.204385 Vib (Bot) 5 0.114591D+01 0.059150 0.136198 Vib (Bot) 6 0.952400D+00 -0.021181 -0.048771 Vib (Bot) 7 0.808230D+00 -0.092465 -0.212909 Vib (Bot) 8 0.500148D+00 -0.300902 -0.692852 Vib (Bot) 9 0.432784D+00 -0.363729 -0.837516 Vib (Bot) 10 0.424928D+00 -0.371685 -0.855836 Vib (Bot) 11 0.295423D+00 -0.529556 -1.219348 Vib (Bot) 12 0.283546D+00 -0.547377 -1.260382 Vib (Bot) 13 0.253483D+00 -0.596051 -1.372459 Vib (Bot) 14 0.248449D+00 -0.604764 -1.392519 Vib (V=0) 0.445756D+03 2.649097 6.099771 Vib (V=0) 1 0.399544D+01 0.601564 1.385153 Vib (V=0) 2 0.229813D+01 0.361374 0.832095 Vib (V=0) 3 0.219286D+01 0.341011 0.785206 Vib (V=0) 4 0.182475D+01 0.261204 0.601444 Vib (V=0) 5 0.175024D+01 0.243098 0.559754 Vib (V=0) 6 0.157567D+01 0.197465 0.454680 Vib (V=0) 7 0.145039D+01 0.161484 0.371830 Vib (V=0) 8 0.120721D+01 0.081783 0.188313 Vib (V=0) 9 0.116129D+01 0.064940 0.149530 Vib (V=0) 10 0.115617D+01 0.063023 0.145116 Vib (V=0) 11 0.108075D+01 0.033727 0.077658 Vib (V=0) 12 0.107480D+01 0.031329 0.072137 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105832D+01 0.024619 0.056687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105942D+07 6.025068 13.873231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004276 0.000003480 -0.000001240 2 1 0.000010309 -0.000001874 0.000002442 3 6 0.000004519 -0.000003353 -0.000001319 4 1 0.000010350 0.000001905 0.000002458 5 6 0.000007181 -0.000001165 0.000000696 6 1 -0.000001899 -0.000001176 -0.000002593 7 6 0.000006976 0.000001045 0.000000733 8 1 -0.000002062 0.000001145 -0.000002637 9 6 0.000006306 -0.000003828 -0.000010435 10 1 -0.000008143 0.000001543 -0.000015576 11 1 -0.000006328 0.000004477 0.000000955 12 6 0.000006469 0.000003831 -0.000010435 13 1 -0.000006044 -0.000004397 0.000001041 14 1 -0.000008208 -0.000001587 -0.000015218 15 6 0.000000448 -0.000003578 0.000005945 16 1 -0.000010624 0.000003300 -0.000001061 17 6 0.000000118 0.000003513 0.000005863 18 1 -0.000010363 -0.000003332 -0.000000997 19 8 0.000016716 0.000027143 0.000011832 20 8 0.000016701 -0.000027108 0.000011832 21 8 -0.000018165 0.000000031 0.000000282 22 6 -0.000009233 -0.000030583 0.000008817 23 6 -0.000009299 0.000030567 0.000008614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030583 RMS 0.000009823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030484 RMS 0.000004140 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02305 0.00131 0.00286 0.00707 0.01014 Eigenvalues --- 0.01315 0.01396 0.01505 0.01719 0.01722 Eigenvalues --- 0.01973 0.02252 0.02581 0.02582 0.02999 Eigenvalues --- 0.03481 0.03732 0.04026 0.04148 0.04284 Eigenvalues --- 0.04410 0.04634 0.04779 0.05165 0.05939 Eigenvalues --- 0.06229 0.07092 0.07371 0.08082 0.08385 Eigenvalues --- 0.09313 0.10487 0.11708 0.11813 0.11992 Eigenvalues --- 0.13725 0.14323 0.17676 0.18668 0.23149 Eigenvalues --- 0.24206 0.25364 0.25673 0.27037 0.28194 Eigenvalues --- 0.29145 0.32555 0.32887 0.33618 0.33803 Eigenvalues --- 0.34001 0.34179 0.35916 0.35951 0.36083 Eigenvalues --- 0.36193 0.37321 0.37402 0.40921 0.42190 Eigenvalues --- 0.44088 0.90861 0.91775 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D12 1 0.55711 0.55710 -0.14705 0.14704 0.14079 D9 D35 D19 D15 D6 1 -0.14079 -0.13378 0.13378 0.12835 -0.12835 Angle between quadratic step and forces= 66.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011195 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 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R2 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R3 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R4 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R5 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R7 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R8 4.28650 0.00000 0.00000 0.00003 0.00003 4.28654 R9 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R11 4.28648 0.00000 0.00000 0.00006 0.00006 4.28654 R12 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R13 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R14 2.94462 0.00000 0.00000 0.00000 0.00000 2.94463 R15 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R16 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R17 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R18 2.63424 0.00000 0.00000 -0.00001 -0.00001 2.63424 R19 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R20 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R21 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R22 2.27098 -0.00003 0.00000 -0.00003 -0.00003 2.27094 R23 2.27098 -0.00003 0.00000 -0.00003 -0.00003 2.27094 R24 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R25 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 A1 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A2 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A3 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A4 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A5 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A6 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A7 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A8 2.08743 0.00000 0.00000 0.00001 0.00001 2.08744 A9 1.72760 0.00000 0.00000 0.00001 0.00001 1.72762 A10 2.03544 0.00000 0.00000 0.00002 0.00002 2.03547 A11 1.72166 0.00000 0.00000 -0.00004 -0.00004 1.72161 A12 1.64607 0.00000 0.00000 -0.00004 -0.00004 1.64603 A13 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A14 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A15 1.72760 0.00000 0.00000 0.00002 0.00002 1.72762 A16 2.03544 0.00000 0.00000 0.00003 0.00003 2.03547 A17 1.72166 0.00000 0.00000 -0.00005 -0.00005 1.72161 A18 1.64606 0.00000 0.00000 -0.00003 -0.00003 1.64603 A19 1.86739 0.00000 0.00000 0.00002 0.00002 1.86741 A20 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A21 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A22 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A23 1.90770 0.00000 0.00000 0.00002 0.00002 1.90771 A24 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94082 A25 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A26 1.92922 0.00000 0.00000 -0.00001 -0.00001 1.92922 A27 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A28 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94082 A29 1.90770 0.00000 0.00000 0.00002 0.00002 1.90771 A30 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A31 1.56652 0.00000 0.00000 0.00001 0.00001 1.56652 A32 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A33 1.70812 0.00000 0.00000 0.00008 0.00008 1.70821 A34 2.21089 0.00000 0.00000 -0.00003 -0.00003 2.21086 A35 2.09475 0.00000 0.00000 -0.00002 -0.00002 2.09473 A36 1.87617 0.00000 0.00000 0.00001 0.00001 1.87618 A37 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A38 1.56651 0.00000 0.00000 0.00001 0.00001 1.56652 A39 1.70815 0.00000 0.00000 0.00006 0.00006 1.70821 A40 2.21089 0.00000 0.00000 -0.00003 -0.00003 2.21086 A41 1.87616 0.00000 0.00000 0.00001 0.00001 1.87618 A42 2.09474 0.00000 0.00000 -0.00002 -0.00002 2.09473 A43 1.90734 0.00000 0.00000 0.00003 0.00003 1.90737 A44 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A45 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A46 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A47 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A48 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A49 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.88873 0.00000 0.00000 -0.00005 -0.00005 -2.88878 D3 2.88875 0.00000 0.00000 0.00003 0.00003 2.88878 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.07872 0.00000 0.00000 0.00010 0.00010 -0.07862 D6 -2.77748 0.00000 0.00000 0.00002 0.00002 -2.77746 D7 1.75658 0.00000 0.00000 0.00006 0.00006 1.75664 D8 -2.96664 0.00000 0.00000 0.00006 0.00006 -2.96658 D9 0.61779 0.00000 0.00000 -0.00003 -0.00003 0.61776 D10 -1.13134 0.00000 0.00000 0.00001 0.00001 -1.13133 D11 2.96664 0.00000 0.00000 -0.00006 -0.00006 2.96659 D12 -0.61778 0.00000 0.00000 0.00002 0.00002 -0.61776 D13 1.13134 0.00000 0.00000 -0.00001 -0.00001 1.13133 D14 0.07873 0.00000 0.00000 -0.00011 -0.00011 0.07862 D15 2.77749 0.00000 0.00000 -0.00003 -0.00003 2.77746 D16 -1.75657 0.00000 0.00000 -0.00006 -0.00006 -1.75664 D17 1.51323 0.00000 0.00000 0.00010 0.00010 1.51332 D18 -2.76960 0.00000 0.00000 0.00010 0.00010 -2.76950 D19 -0.58483 0.00000 0.00000 0.00006 0.00006 -0.58477 D20 -1.19562 0.00000 0.00000 0.00002 0.00002 -1.19560 D21 0.80473 0.00000 0.00000 0.00002 0.00002 0.80476 D22 2.98950 0.00000 0.00000 -0.00001 -0.00001 2.98948 D23 -2.97431 0.00000 0.00000 0.00009 0.00009 -2.97422 D24 -0.97395 0.00000 0.00000 0.00009 0.00009 -0.97386 D25 1.21082 0.00000 0.00000 0.00005 0.00005 1.21087 D26 -3.05581 0.00000 0.00000 -0.00002 -0.00002 -3.05583 D27 0.98308 0.00000 0.00000 0.00002 0.00002 0.98309 D28 -0.95624 0.00000 0.00000 -0.00003 -0.00003 -0.95627 D29 -0.93818 0.00000 0.00000 -0.00003 -0.00003 -0.93821 D30 3.10071 0.00000 0.00000 0.00000 0.00000 3.10071 D31 1.16139 0.00000 0.00000 -0.00004 -0.00004 1.16135 D32 1.11739 0.00000 0.00000 -0.00002 -0.00002 1.11737 D33 -1.12691 0.00000 0.00000 0.00001 0.00001 -1.12690 D34 -3.06623 0.00000 0.00000 -0.00003 -0.00003 -3.06626 D35 0.58476 0.00000 0.00000 0.00002 0.00002 0.58478 D36 2.76952 0.00000 0.00000 -0.00002 -0.00002 2.76950 D37 -1.51331 0.00000 0.00000 -0.00001 -0.00001 -1.51332 D38 -2.98957 0.00000 0.00000 0.00009 0.00009 -2.98948 D39 -0.80481 0.00000 0.00000 0.00005 0.00005 -0.80476 D40 1.19555 0.00000 0.00000 0.00006 0.00006 1.19561 D41 -1.21089 0.00000 0.00000 0.00002 0.00002 -1.21087 D42 0.97388 0.00000 0.00000 -0.00002 -0.00002 0.97386 D43 2.97423 0.00000 0.00000 -0.00001 -0.00001 2.97422 D44 -0.98313 0.00000 0.00000 0.00004 0.00004 -0.98309 D45 3.05576 0.00000 0.00000 0.00007 0.00007 3.05583 D46 0.95619 0.00000 0.00000 0.00008 0.00008 0.95627 D47 -3.10076 0.00000 0.00000 0.00005 0.00005 -3.10071 D48 0.93813 0.00000 0.00000 0.00008 0.00008 0.93821 D49 -1.16144 0.00000 0.00000 0.00009 0.00009 -1.16135 D50 1.12686 0.00000 0.00000 0.00003 0.00003 1.12690 D51 -1.11743 0.00000 0.00000 0.00006 0.00006 -1.11737 D52 3.06619 0.00000 0.00000 0.00007 0.00007 3.06626 D53 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 -2.17838 0.00000 0.00000 -0.00003 -0.00003 -2.17841 D55 2.07481 0.00000 0.00000 -0.00003 -0.00003 2.07478 D56 -2.07470 0.00000 0.00000 -0.00009 -0.00009 -2.07479 D57 2.03005 0.00000 0.00000 -0.00006 -0.00006 2.02999 D58 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D59 2.17849 0.00000 0.00000 -0.00008 -0.00008 2.17841 D60 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D61 -2.02994 0.00000 0.00000 -0.00006 -0.00006 -2.02999 D62 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D63 1.79685 0.00000 0.00000 -0.00003 -0.00003 1.79682 D64 -1.82083 0.00000 0.00000 -0.00010 -0.00010 -1.82093 D65 -1.79680 0.00000 0.00000 -0.00002 -0.00002 -1.79682 D66 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 2.66553 0.00000 0.00000 -0.00010 -0.00010 2.66543 D68 1.82086 0.00000 0.00000 0.00007 0.00007 1.82093 D69 -2.66550 0.00000 0.00000 0.00007 0.00007 -2.66543 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 -1.29577 0.00000 0.00000 0.00042 0.00042 -1.29535 D72 1.83729 0.00000 0.00000 0.00035 0.00035 1.83764 D73 0.34996 0.00000 0.00000 0.00048 0.00048 0.35044 D74 -2.80017 0.00000 0.00000 0.00040 0.00040 -2.79976 D75 3.05313 0.00000 0.00000 0.00039 0.00039 3.05352 D76 -0.09700 0.00000 0.00000 0.00031 0.00031 -0.09669 D77 1.29575 0.00000 0.00000 -0.00040 -0.00040 1.29535 D78 -1.83730 0.00000 0.00000 -0.00033 -0.00033 -1.83764 D79 -3.05314 0.00000 0.00000 -0.00038 -0.00038 -3.05352 D80 0.09699 0.00000 0.00000 -0.00031 -0.00031 0.09669 D81 -0.34999 0.00000 0.00000 -0.00045 -0.00045 -0.35044 D82 2.80015 0.00000 0.00000 -0.00038 -0.00038 2.79976 D83 0.16030 -0.00001 0.00000 -0.00051 -0.00051 0.15978 D84 -2.98890 -0.00001 0.00000 -0.00058 -0.00058 -2.98948 D85 -0.16029 0.00001 0.00000 0.00051 0.00051 -0.15978 D86 2.98891 0.00001 0.00000 0.00057 0.00057 2.98948 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.879539D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3912 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3912 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5151 -DE/DX = 0.0 ! ! R8 R(5,15) 2.2683 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,17) 2.2683 -DE/DX = 0.0 ! ! R12 R(9,10) 1.098 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0951 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0951 -DE/DX = 0.0 ! ! R16 R(12,14) 1.098 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0817 -DE/DX = 0.0 ! ! R18 R(15,17) 1.394 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4795 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0817 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4795 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2017 -DE/DX = 0.0 ! ! R23 R(20,23) 1.2017 -DE/DX = 0.0 ! ! R24 R(21,22) 1.4 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7779 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0945 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.5081 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7779 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.5082 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.0943 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.9668 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6012 -DE/DX = 0.0 ! ! A9 A(1,5,15) 98.9845 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.6223 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.6438 -DE/DX = 0.0 ! ! A12 A(9,5,15) 94.3129 -DE/DX = 0.0 ! ! A13 A(3,7,8) 118.9666 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.6017 -DE/DX = 0.0 ! ! A15 A(3,7,17) 98.9843 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.6221 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.644 -DE/DX = 0.0 ! ! A18 A(12,7,17) 94.3125 -DE/DX = 0.0 ! ! A19 A(5,9,10) 106.9938 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.5366 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.7724 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6908 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.3029 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.2024 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.7723 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.5363 -DE/DX = 0.0 ! ! A27 A(7,12,14) 106.9943 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.2024 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.303 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.6906 -DE/DX = 0.0 ! ! A31 A(5,15,16) 89.7549 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.142 -DE/DX = 0.0 ! ! A33 A(5,15,22) 97.8682 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.6749 -DE/DX = 0.0 ! ! A35 A(16,15,22) 120.0203 -DE/DX = 0.0 ! ! A36 A(17,15,22) 107.4964 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.142 -DE/DX = 0.0 ! ! A38 A(7,17,18) 89.7545 -DE/DX = 0.0 ! ! A39 A(7,17,23) 97.8697 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.6748 -DE/DX = 0.0 ! ! A41 A(15,17,23) 107.4963 -DE/DX = 0.0 ! ! A42 A(18,17,23) 120.02 -DE/DX = 0.0 ! ! A43 A(22,21,23) 109.2823 -DE/DX = 0.0 ! ! A44 A(15,22,19) 130.7731 -DE/DX = 0.0 ! ! A45 A(15,22,21) 107.4368 -DE/DX = 0.0 ! ! A46 A(19,22,21) 121.7884 -DE/DX = 0.0 ! ! A47 A(17,23,20) 130.7729 -DE/DX = 0.0 ! ! A48 A(17,23,21) 107.4369 -DE/DX = 0.0 ! ! A49 A(20,23,21) 121.7884 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0003 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -165.512 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 165.5131 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -4.5105 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -159.1378 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 100.6447 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.9761 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 35.3966 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -64.8209 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.9762 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -35.3963 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 64.8209 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 4.511 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 159.1385 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -100.6443 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 86.7015 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -158.6864 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -33.5085 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -68.5043 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 46.1078 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 171.2857 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -170.4154 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -55.8033 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 69.3746 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -175.0852 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 56.3261 -DE/DX = 0.0 ! ! D28 D(1,5,15,22) -54.7887 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -53.7538 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 177.6574 -DE/DX = 0.0 ! ! D31 D(6,5,15,22) 66.5426 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 64.0216 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -64.5671 -DE/DX = 0.0 ! ! D34 D(9,5,15,22) -175.6819 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 33.5042 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) 158.6819 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) -86.7061 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -171.2897 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -46.112 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 68.4999 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -69.3786 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 55.7991 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 170.411 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -56.3293 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 175.0821 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) 54.7859 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -177.6605 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 53.7509 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) -66.5453 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 64.5643 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -64.0242 -DE/DX = 0.0 ! ! D52 D(12,7,17,23) 175.6795 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0029 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -124.8121 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 118.8778 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -118.8716 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.3134 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0034 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 124.8182 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0032 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.3068 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0018 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) 102.952 -DE/DX = 0.0 ! ! D64 D(5,15,17,23) -104.3257 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -102.9489 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0013 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) 152.7235 -DE/DX = 0.0 ! ! D68 D(22,15,17,7) 104.3278 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) -152.722 -DE/DX = 0.0 ! ! D70 D(22,15,17,23) 0.0003 -DE/DX = 0.0 ! ! D71 D(5,15,22,19) -74.242 -DE/DX = 0.0 ! ! D72 D(5,15,22,21) 105.2687 -DE/DX = 0.0 ! ! D73 D(16,15,22,19) 20.0514 -DE/DX = 0.0 ! ! D74 D(16,15,22,21) -160.4378 -DE/DX = 0.0 ! ! D75 D(17,15,22,19) 174.9315 -DE/DX = 0.0 ! ! D76 D(17,15,22,21) -5.5578 -DE/DX = 0.0 ! ! D77 D(7,17,23,20) 74.241 -DE/DX = 0.0 ! ! D78 D(7,17,23,21) -105.2697 -DE/DX = 0.0 ! ! D79 D(15,17,23,20) -174.932 -DE/DX = 0.0 ! ! D80 D(15,17,23,21) 5.5573 -DE/DX = 0.0 ! ! D81 D(18,17,23,20) -20.0528 -DE/DX = 0.0 ! ! D82 D(18,17,23,21) 160.4365 -DE/DX = 0.0 ! ! 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take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 21 minutes 30.3 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 15:15:21 2013.