Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87745/Gau-428.inp" -scrdir="/home/scan-user-1/run/87745/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 429. 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 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6483346.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,tight,ts) freq rb3lyp/6-31g(d) geom=connectivity int=ult rafine scf=conver=9 ---------------------------------------------------------------------- 1/5=1,7=10,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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=1,7=10,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/5=1,7=10,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40172 -0.76182 -0.51559 C -1.30324 -1.3573 0.29707 C -1.3035 1.35708 0.29668 C -2.40187 0.76115 -0.5158 H -2.35265 -1.14493 -1.56947 H -3.37621 -1.12991 -0.08777 H -2.35308 1.14387 -1.56983 H -3.37636 1.12922 -0.08794 H -1.15336 2.44407 0.19133 H -1.15315 -2.44436 0.19177 C -0.84607 0.69866 1.43595 H -0.34878 1.25455 2.24529 C -0.84585 -0.69859 1.43623 H -0.34839 -1.25428 2.24562 O 2.15496 0.00036 0.2183 C 1.4672 -1.13945 -0.24325 O 1.94995 -2.21927 0.05799 C 1.46664 1.13977 -0.24336 O 1.94863 2.21988 0.05805 C 0.27747 -0.7044 -1.0262 H -0.14187 -1.34931 -1.80257 C 0.27721 0.70402 -1.02641 H -0.14213 1.34859 -1.80307 Add virtual bond connecting atoms C20 and C2 Dist= 4.09D+00. Add virtual bond connecting atoms H21 and H5 Dist= 4.22D+00. Add virtual bond connecting atoms C22 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H23 and H7 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3931 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.1624 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3931 calculate D2E/DX2 analytically ! ! R11 R(3,22) 2.1623 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,21) 2.2324 calculate D2E/DX2 analytically ! ! R15 R(7,23) 2.2326 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3973 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.409 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.409 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4084 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5564 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.0806 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.459 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.9498 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.0766 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.4379 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 116.2441 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 119.9266 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 94.8451 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 119.9771 calculate D2E/DX2 analytically ! ! A11 A(10,2,20) 98.0336 calculate D2E/DX2 analytically ! ! A12 A(13,2,20) 96.7552 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 116.2641 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 119.9196 calculate D2E/DX2 analytically ! ! A15 A(4,3,22) 94.8421 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.9655 calculate D2E/DX2 analytically ! ! A17 A(9,3,22) 98.0339 calculate D2E/DX2 analytically ! ! A18 A(11,3,22) 96.7546 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5571 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.9439 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.0796 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.0917 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.4514 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.4364 calculate D2E/DX2 analytically ! ! A25 A(1,5,21) 99.9381 calculate D2E/DX2 analytically ! ! A26 A(4,7,23) 99.9282 calculate D2E/DX2 analytically ! ! A27 A(3,11,12) 120.7319 calculate D2E/DX2 analytically ! ! A28 A(3,11,13) 118.2194 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 120.3218 calculate D2E/DX2 analytically ! ! A30 A(2,13,11) 118.204 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 120.7306 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 120.3385 calculate D2E/DX2 analytically ! ! A33 A(16,15,18) 107.9631 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 116.2167 calculate D2E/DX2 analytically ! ! A35 A(15,16,20) 109.0178 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 134.7633 calculate D2E/DX2 analytically ! ! A37 A(15,18,19) 116.2188 calculate D2E/DX2 analytically ! ! A38 A(15,18,22) 109.0166 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 134.7625 calculate D2E/DX2 analytically ! ! A40 A(2,20,16) 100.0242 calculate D2E/DX2 analytically ! ! A41 A(2,20,21) 88.6286 calculate D2E/DX2 analytically ! ! A42 A(2,20,22) 107.5711 calculate D2E/DX2 analytically ! ! A43 A(16,20,21) 120.5051 calculate D2E/DX2 analytically ! ! A44 A(16,20,22) 106.9994 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 126.1492 calculate D2E/DX2 analytically ! ! A46 A(5,21,20) 104.5824 calculate D2E/DX2 analytically ! ! A47 A(3,22,18) 100.0062 calculate D2E/DX2 analytically ! ! A48 A(3,22,20) 107.5812 calculate D2E/DX2 analytically ! ! A49 A(3,22,23) 88.637 calculate D2E/DX2 analytically ! ! A50 A(18,22,20) 107.0004 calculate D2E/DX2 analytically ! ! A51 A(18,22,23) 120.4994 calculate D2E/DX2 analytically ! ! A52 A(20,22,23) 126.1523 calculate D2E/DX2 analytically ! ! A53 A(7,23,22) 104.5751 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -169.8664 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 32.2249 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) -68.4367 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -46.1085 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 155.9827 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,20) 55.3212 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 69.4109 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -88.4979 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,20) 170.8406 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0007 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.8404 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.7998 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.8284 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0113 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.3711 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.8084 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.3519 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0079 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,21) -33.8024 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,21) 92.0271 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,21) -149.9643 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,11) -33.6869 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,14) 156.0486 calculate D2E/DX2 analytically ! ! D24 D(10,2,13,11) 169.2308 calculate D2E/DX2 analytically ! ! D25 D(10,2,13,14) -1.0337 calculate D2E/DX2 analytically ! ! D26 D(20,2,13,11) 65.8872 calculate D2E/DX2 analytically ! ! D27 D(20,2,13,14) -104.3772 calculate D2E/DX2 analytically ! ! D28 D(1,2,20,16) 174.9634 calculate D2E/DX2 analytically ! ! D29 D(1,2,20,21) -64.2795 calculate D2E/DX2 analytically ! ! D30 D(1,2,20,22) 63.4081 calculate D2E/DX2 analytically ! ! D31 D(10,2,20,16) -67.6402 calculate D2E/DX2 analytically ! ! D32 D(10,2,20,21) 53.1169 calculate D2E/DX2 analytically ! ! D33 D(10,2,20,22) -179.1955 calculate D2E/DX2 analytically ! ! D34 D(13,2,20,16) 54.018 calculate D2E/DX2 analytically ! ! D35 D(13,2,20,21) 174.7751 calculate D2E/DX2 analytically ! ! D36 D(13,2,20,22) -57.5372 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 169.8661 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,7) 46.1069 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,8) -69.4122 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) -32.2237 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,7) -155.9828 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,8) 88.498 calculate D2E/DX2 analytically ! ! D43 D(22,3,4,1) 68.4339 calculate D2E/DX2 analytically ! ! D44 D(22,3,4,7) -55.3253 calculate D2E/DX2 analytically ! ! D45 D(22,3,4,8) -170.8444 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,12) -156.0449 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,13) 33.6919 calculate D2E/DX2 analytically ! ! D48 D(9,3,11,12) 1.046 calculate D2E/DX2 analytically ! ! D49 D(9,3,11,13) -169.2172 calculate D2E/DX2 analytically ! ! D50 D(22,3,11,12) 104.3865 calculate D2E/DX2 analytically ! ! D51 D(22,3,11,13) -65.8768 calculate D2E/DX2 analytically ! ! D52 D(4,3,22,18) -174.9679 calculate D2E/DX2 analytically ! ! D53 D(4,3,22,20) -63.4157 calculate D2E/DX2 analytically ! ! D54 D(4,3,22,23) 64.2805 calculate D2E/DX2 analytically ! ! D55 D(9,3,22,18) 67.6157 calculate D2E/DX2 analytically ! ! D56 D(9,3,22,20) 179.1679 calculate D2E/DX2 analytically ! ! D57 D(9,3,22,23) -53.1358 calculate D2E/DX2 analytically ! ! D58 D(11,3,22,18) -54.0304 calculate D2E/DX2 analytically ! ! D59 D(11,3,22,20) 57.5218 calculate D2E/DX2 analytically ! ! D60 D(11,3,22,23) -174.782 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,23) -92.0299 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,23) 33.8042 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,23) 149.9619 calculate D2E/DX2 analytically ! ! D64 D(1,5,21,20) -20.1266 calculate D2E/DX2 analytically ! ! D65 D(4,7,23,22) 20.1254 calculate D2E/DX2 analytically ! ! D66 D(3,11,13,2) -0.0045 calculate D2E/DX2 analytically ! ! D67 D(3,11,13,14) 170.2995 calculate D2E/DX2 analytically ! ! D68 D(12,11,13,2) -170.3092 calculate D2E/DX2 analytically ! ! D69 D(12,11,13,14) -0.0051 calculate D2E/DX2 analytically ! ! D70 D(18,15,16,17) 179.0221 calculate D2E/DX2 analytically ! ! D71 D(18,15,16,20) -0.5136 calculate D2E/DX2 analytically ! ! D72 D(16,15,18,19) -179.0398 calculate D2E/DX2 analytically ! ! D73 D(16,15,18,22) 0.5067 calculate D2E/DX2 analytically ! ! D74 D(15,16,20,2) -111.6774 calculate D2E/DX2 analytically ! ! D75 D(15,16,20,21) 153.9678 calculate D2E/DX2 analytically ! ! D76 D(15,16,20,22) 0.3231 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,2) 68.9092 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -25.4457 calculate D2E/DX2 analytically ! ! D79 D(17,16,20,22) -179.0903 calculate D2E/DX2 analytically ! ! D80 D(15,18,22,3) 111.7004 calculate D2E/DX2 analytically ! ! D81 D(15,18,22,20) -0.3043 calculate D2E/DX2 analytically ! ! D82 D(15,18,22,23) -153.947 calculate D2E/DX2 analytically ! ! D83 D(19,18,22,3) -68.8726 calculate D2E/DX2 analytically ! ! D84 D(19,18,22,20) 179.1227 calculate D2E/DX2 analytically ! ! D85 D(19,18,22,23) 25.48 calculate D2E/DX2 analytically ! ! D86 D(2,20,21,5) 38.7879 calculate D2E/DX2 analytically ! ! D87 D(16,20,21,5) 139.6229 calculate D2E/DX2 analytically ! ! D88 D(22,20,21,5) -72.0964 calculate D2E/DX2 analytically ! ! D89 D(2,20,22,3) 0.0045 calculate D2E/DX2 analytically ! ! D90 D(2,20,22,18) 106.7113 calculate D2E/DX2 analytically ! ! D91 D(2,20,22,23) -101.5673 calculate D2E/DX2 analytically ! ! D92 D(16,20,22,3) -106.7179 calculate D2E/DX2 analytically ! ! D93 D(16,20,22,18) -0.0111 calculate D2E/DX2 analytically ! ! D94 D(16,20,22,23) 151.7103 calculate D2E/DX2 analytically ! ! D95 D(21,20,22,3) 101.5556 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,18) -151.7376 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,23) -0.0163 calculate D2E/DX2 analytically ! ! D98 D(3,22,23,7) -38.7882 calculate D2E/DX2 analytically ! ! D99 D(18,22,23,7) -139.6067 calculate D2E/DX2 analytically ! ! D100 D(20,22,23,7) 72.1162 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 -2.401721 -0.761821 -0.515590 2 6 0 -1.303236 -1.357297 0.297070 3 6 0 -1.303504 1.357076 0.296681 4 6 0 -2.401870 0.761153 -0.515795 5 1 0 -2.352650 -1.144926 -1.569472 6 1 0 -3.376205 -1.129910 -0.087766 7 1 0 -2.353080 1.143874 -1.569826 8 1 0 -3.376355 1.129224 -0.087942 9 1 0 -1.153358 2.444068 0.191329 10 1 0 -1.153152 -2.444357 0.191767 11 6 0 -0.846074 0.698658 1.435947 12 1 0 -0.348783 1.254552 2.245291 13 6 0 -0.845850 -0.698592 1.436227 14 1 0 -0.348389 -1.254284 2.245618 15 8 0 2.154958 0.000360 0.218301 16 6 0 1.467202 -1.139452 -0.243254 17 8 0 1.949951 -2.219268 0.057991 18 6 0 1.466641 1.139773 -0.243357 19 8 0 1.948634 2.219883 0.058047 20 6 0 0.277472 -0.704402 -1.026198 21 1 0 -0.141871 -1.349309 -1.802573 22 6 0 0.277212 0.704018 -1.026409 23 1 0 -0.142133 1.348585 -1.803067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490529 0.000000 3 C 2.521029 2.714373 0.000000 4 C 1.522974 2.521027 1.490520 0.000000 5 H 1.122428 2.151825 3.292909 2.178485 0.000000 6 H 1.126118 2.120614 3.260213 2.169944 1.800928 7 H 2.178406 3.292921 2.151956 1.122425 2.288800 8 H 2.169987 3.260191 2.120510 1.126124 2.900804 9 H 3.512246 3.805788 1.102359 2.211563 4.173679 10 H 2.211381 1.102413 3.805851 3.512155 2.495852 11 C 2.891632 2.394366 1.393084 2.496739 3.834204 12 H 3.987829 3.395335 2.172345 3.475947 4.932078 13 C 2.496862 1.393116 2.394532 2.891789 3.391738 14 H 3.476055 2.172368 3.395556 3.988004 4.310909 15 O 4.677910 3.715985 3.715882 4.677861 4.982604 16 C 3.896837 2.831030 3.768421 4.319293 4.043532 17 O 4.624954 3.373926 4.840680 5.305703 4.723899 18 C 4.319073 3.768241 2.830647 3.896531 4.643858 19 O 5.305206 4.840249 3.373097 4.624292 5.698403 20 C 2.728020 2.162394 2.915336 3.096326 2.721534 21 H 2.666156 2.399444 3.616736 3.349245 2.232410 22 C 3.096175 2.915207 2.162340 2.727906 3.260320 23 H 3.349201 3.616702 2.399541 2.666188 3.340441 6 7 8 9 10 6 H 0.000000 7 H 2.900583 0.000000 8 H 2.259134 1.800913 0.000000 9 H 4.218087 2.496298 2.597792 0.000000 10 H 2.597667 4.173540 4.217979 4.888425 0.000000 11 C 3.473748 3.391748 2.984953 2.165630 3.394234 12 H 4.504897 4.310983 3.824379 2.506202 4.306495 13 C 2.985178 3.834420 3.473825 3.394207 2.165828 14 H 3.824633 4.932298 4.505018 4.306493 2.506436 15 O 5.653756 4.982713 5.653631 4.113076 4.113507 16 C 4.845912 4.644128 5.350800 4.460696 2.959438 17 O 5.438371 5.698823 6.293110 5.603125 3.114131 18 C 5.350591 4.043489 4.845501 2.958806 4.460789 19 O 6.292558 4.723612 5.437496 3.112937 5.603043 20 C 3.796191 3.260592 4.194396 3.666403 2.560775 21 H 3.667372 3.340595 4.420970 4.403233 2.489822 22 C 4.194258 2.721619 3.796060 2.560701 3.666355 23 H 4.420907 2.232621 3.667419 2.490035 4.403173 11 12 13 14 15 11 C 0.000000 12 H 1.100615 0.000000 13 C 1.397250 2.171735 0.000000 14 H 2.171921 2.508836 1.100625 0.000000 15 O 3.313076 3.456936 3.313114 3.457006 0.000000 16 C 3.398472 3.901527 2.892270 3.082862 1.408976 17 O 4.269755 4.704879 3.468212 3.316515 2.234832 18 C 2.891936 3.082581 3.398265 3.901389 1.408961 19 O 3.467438 3.315724 4.269194 4.704425 2.234845 20 C 3.048457 3.864238 2.706552 3.376219 2.360174 21 H 3.895906 4.817479 3.377698 4.054569 3.343794 22 C 2.706473 3.376237 3.048468 3.864257 2.360163 23 H 3.377743 4.054719 3.896046 4.817605 3.343691 16 17 18 19 20 16 C 0.000000 17 O 1.220573 0.000000 18 C 2.279225 3.406986 0.000000 19 O 3.407006 4.439151 1.220573 0.000000 20 C 1.489204 2.503492 2.329795 3.538335 0.000000 21 H 2.250474 2.931595 3.348730 4.535554 1.092937 22 C 2.329762 3.538302 1.489226 2.503506 1.408420 23 H 3.348627 4.535408 2.250434 2.931589 2.234804 21 22 23 21 H 0.000000 22 C 2.234774 0.000000 23 H 2.697894 1.092938 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 -2.401721 -0.761821 -0.515590 2 6 0 -1.303236 -1.357297 0.297070 3 6 0 -1.303504 1.357076 0.296681 4 6 0 -2.401870 0.761153 -0.515795 5 1 0 -2.352650 -1.144926 -1.569472 6 1 0 -3.376205 -1.129910 -0.087766 7 1 0 -2.353080 1.143874 -1.569826 8 1 0 -3.376355 1.129224 -0.087942 9 1 0 -1.153358 2.444068 0.191329 10 1 0 -1.153152 -2.444357 0.191767 11 6 0 -0.846074 0.698658 1.435947 12 1 0 -0.348783 1.254552 2.245291 13 6 0 -0.845850 -0.698592 1.436227 14 1 0 -0.348389 -1.254284 2.245618 15 8 0 2.154958 0.000360 0.218301 16 6 0 1.467202 -1.139452 -0.243254 17 8 0 1.949951 -2.219268 0.057991 18 6 0 1.466641 1.139773 -0.243357 19 8 0 1.948634 2.219883 0.058047 20 6 0 0.277472 -0.704402 -1.026198 21 1 0 -0.141871 -1.349309 -1.802573 22 6 0 0.277212 0.704018 -1.026409 23 1 0 -0.142133 1.348585 -1.803067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578057 0.8581305 0.6509797 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 817.5180510688 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.671614859 A.U. after 17 cycles NFock= 17 Conv=0.63D-09 -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=274643713. 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= 1.52D-01 1.25D-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= 9.26D-03 2.06D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.32D-05 1.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-07 7.68D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-10 2.29D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.85D-13 8.77D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 401 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 -- -19.19842 -19.14154 -19.14153 -10.32382 -10.32380 Alpha occ. eigenvalues -- -10.23794 -10.23791 -10.23270 -10.23220 -10.22243 Alpha occ. eigenvalues -- -10.22221 -10.21138 -10.21083 -1.11400 -1.04311 Alpha occ. eigenvalues -- -1.00116 -0.88518 -0.81592 -0.77801 -0.77767 Alpha occ. eigenvalues -- -0.68095 -0.64026 -0.62701 -0.60723 -0.57686 Alpha occ. eigenvalues -- -0.53904 -0.50093 -0.49578 -0.48874 -0.46702 Alpha occ. eigenvalues -- -0.46128 -0.45215 -0.43709 -0.43249 -0.42402 Alpha occ. eigenvalues -- -0.42108 -0.39533 -0.39230 -0.37645 -0.36892 Alpha occ. eigenvalues -- -0.36101 -0.34772 -0.30568 -0.29584 -0.26611 Alpha occ. eigenvalues -- -0.26138 -0.24772 Alpha virt. eigenvalues -- -0.06251 -0.05625 0.01073 0.04501 0.05222 Alpha virt. eigenvalues -- 0.08422 0.09719 0.09847 0.12428 0.13496 Alpha virt. eigenvalues -- 0.13556 0.14865 0.16615 0.16977 0.17183 Alpha virt. eigenvalues -- 0.19121 0.21460 0.21595 0.22229 0.25199 Alpha virt. eigenvalues -- 0.27486 0.28180 0.29998 0.31301 0.38227 Alpha virt. eigenvalues -- 0.39911 0.41624 0.44834 0.45191 0.46607 Alpha virt. eigenvalues -- 0.48347 0.50118 0.52744 0.53592 0.54223 Alpha virt. eigenvalues -- 0.55815 0.56415 0.57445 0.59504 0.61921 Alpha virt. eigenvalues -- 0.62183 0.64068 0.65036 0.65397 0.67184 Alpha virt. eigenvalues -- 0.69726 0.71830 0.73805 0.75506 0.77844 Alpha virt. eigenvalues -- 0.77931 0.78047 0.80655 0.81105 0.81905 Alpha virt. eigenvalues -- 0.82645 0.83119 0.83543 0.84205 0.85170 Alpha virt. eigenvalues -- 0.85873 0.86680 0.89541 0.89673 0.91169 Alpha virt. eigenvalues -- 0.93863 0.94790 0.98147 1.00028 1.02018 Alpha virt. eigenvalues -- 1.03847 1.05672 1.06833 1.07404 1.08327 Alpha virt. eigenvalues -- 1.13796 1.16523 1.18808 1.20710 1.23730 Alpha virt. eigenvalues -- 1.24802 1.34651 1.35174 1.35397 1.38812 Alpha virt. eigenvalues -- 1.41220 1.41810 1.42893 1.45458 1.49298 Alpha virt. eigenvalues -- 1.50453 1.53756 1.55062 1.63598 1.63898 Alpha virt. eigenvalues -- 1.67081 1.72687 1.74104 1.74501 1.75809 Alpha virt. eigenvalues -- 1.76636 1.79673 1.80886 1.81907 1.83501 Alpha virt. eigenvalues -- 1.83507 1.85628 1.86089 1.87627 1.90420 Alpha virt. eigenvalues -- 1.92788 1.94040 1.97982 1.99226 2.02161 Alpha virt. eigenvalues -- 2.03920 2.04557 2.06162 2.07393 2.11824 Alpha virt. eigenvalues -- 2.12722 2.14615 2.21583 2.21692 2.26784 Alpha virt. eigenvalues -- 2.26856 2.28635 2.30127 2.32532 2.34739 Alpha virt. eigenvalues -- 2.38040 2.39143 2.41985 2.42173 2.44308 Alpha virt. eigenvalues -- 2.52348 2.57027 2.58449 2.62079 2.64500 Alpha virt. eigenvalues -- 2.65604 2.66218 2.67681 2.68541 2.70080 Alpha virt. eigenvalues -- 2.71775 2.76367 2.81121 2.87466 2.91522 Alpha virt. eigenvalues -- 2.99013 3.02166 3.10633 3.13160 3.21276 Alpha virt. eigenvalues -- 4.03968 4.09919 4.12338 4.18837 4.23811 Alpha virt. eigenvalues -- 4.36263 4.41474 4.42519 4.52076 4.54424 Alpha virt. eigenvalues -- 4.56299 4.76872 4.93630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076224 0.373121 -0.033999 0.326544 0.364402 0.371560 2 C 0.373121 4.996291 -0.022742 -0.034002 -0.036347 -0.036554 3 C -0.033999 -0.022742 4.996267 0.373117 0.001791 0.001862 4 C 0.326544 -0.034002 0.373117 5.076233 -0.033341 -0.033672 5 H 0.364402 -0.036347 0.001791 -0.033341 0.596082 -0.033854 6 H 0.371560 -0.036554 0.001862 -0.033672 -0.033854 0.576396 7 H -0.033348 0.001793 -0.036335 0.364400 -0.011634 0.004485 8 H -0.033668 0.001862 -0.036565 0.371553 0.004484 -0.012929 9 H 0.005079 0.000204 0.365023 -0.045544 -0.000168 -0.000108 10 H -0.045565 0.365018 0.000205 0.005081 -0.001697 -0.001212 11 C -0.028820 -0.041460 0.524832 -0.032780 0.000720 0.001893 12 H -0.000099 0.005408 -0.046656 0.004941 0.000013 0.000003 13 C -0.032776 0.524823 -0.041469 -0.028815 0.003854 -0.005291 14 H 0.004940 -0.046661 0.005405 -0.000099 -0.000143 -0.000089 15 O -0.000014 -0.001261 -0.001261 -0.000014 0.000000 0.000000 16 C 0.001277 -0.012078 0.000402 0.000131 0.000373 -0.000045 17 O 0.000091 -0.002203 0.000021 0.000000 0.000003 -0.000001 18 C 0.000131 0.000402 -0.012086 0.001277 -0.000031 0.000005 19 O 0.000000 0.000021 -0.002210 0.000091 0.000000 0.000000 20 C -0.019755 0.126083 -0.023912 -0.012850 -0.007584 0.002830 21 H -0.004223 -0.013882 0.001357 -0.000567 0.006161 0.000080 22 C -0.012852 -0.023915 0.126100 -0.019763 0.001528 0.000193 23 H -0.000567 0.001357 -0.013881 -0.004224 -0.000402 0.000019 7 8 9 10 11 12 1 C -0.033348 -0.033668 0.005079 -0.045565 -0.028820 -0.000099 2 C 0.001793 0.001862 0.000204 0.365018 -0.041460 0.005408 3 C -0.036335 -0.036565 0.365023 0.000205 0.524832 -0.046656 4 C 0.364400 0.371553 -0.045544 0.005081 -0.032780 0.004941 5 H -0.011634 0.004484 -0.000168 -0.001697 0.000720 0.000013 6 H 0.004485 -0.012929 -0.000108 -0.001212 0.001893 0.000003 7 H 0.596079 -0.033856 -0.001694 -0.000168 0.003854 -0.000143 8 H -0.033856 0.576427 -0.001212 -0.000108 -0.005296 -0.000089 9 H -0.001694 -0.001212 0.555285 0.000000 -0.035908 -0.006023 10 H -0.000168 -0.000108 0.000000 0.555344 0.006227 -0.000111 11 C 0.003854 -0.005296 -0.035908 0.006227 4.902357 0.371827 12 H -0.000143 -0.000089 -0.006023 -0.000111 0.371827 0.551742 13 C 0.000720 0.001894 0.006227 -0.035901 0.542430 -0.043632 14 H 0.000013 0.000003 -0.000111 -0.006019 -0.043619 -0.005977 15 O 0.000000 0.000000 0.000080 0.000080 0.002513 -0.000332 16 C -0.000031 0.000005 -0.000036 -0.000024 -0.001310 -0.000083 17 O 0.000000 0.000000 0.000000 0.002967 0.000150 0.000002 18 C 0.000373 -0.000045 -0.000023 -0.000036 -0.004643 0.001816 19 O 0.000003 -0.000001 0.002978 0.000000 -0.002492 0.000363 20 C 0.001528 0.000193 0.001805 -0.016989 -0.039008 0.000053 21 H -0.000402 0.000019 -0.000056 -0.000488 0.000960 0.000009 22 C -0.007585 0.002831 -0.016996 0.001805 -0.008346 0.000767 23 H 0.006158 0.000080 -0.000486 -0.000056 0.000251 -0.000099 13 14 15 16 17 18 1 C -0.032776 0.004940 -0.000014 0.001277 0.000091 0.000131 2 C 0.524823 -0.046661 -0.001261 -0.012078 -0.002203 0.000402 3 C -0.041469 0.005405 -0.001261 0.000402 0.000021 -0.012086 4 C -0.028815 -0.000099 -0.000014 0.000131 0.000000 0.001277 5 H 0.003854 -0.000143 0.000000 0.000373 0.000003 -0.000031 6 H -0.005291 -0.000089 0.000000 -0.000045 -0.000001 0.000005 7 H 0.000720 0.000013 0.000000 -0.000031 0.000000 0.000373 8 H 0.001894 0.000003 0.000000 0.000005 0.000000 -0.000045 9 H 0.006227 -0.000111 0.000080 -0.000036 0.000000 -0.000023 10 H -0.035901 -0.006019 0.000080 -0.000024 0.002967 -0.000036 11 C 0.542430 -0.043619 0.002513 -0.001310 0.000150 -0.004643 12 H -0.043632 -0.005977 -0.000332 -0.000083 0.000002 0.001816 13 C 4.902302 0.371831 0.002516 -0.004645 -0.002487 -0.001311 14 H 0.371831 0.551723 -0.000332 0.001816 0.000361 -0.000083 15 O 0.002516 -0.000332 8.345002 0.219066 -0.078195 0.219077 16 C -0.004645 0.001816 0.219066 4.347857 0.598615 -0.026879 17 O -0.002487 0.000361 -0.078195 0.598615 8.012522 0.000586 18 C -0.001311 -0.000083 0.219077 -0.026879 0.000586 4.347876 19 O 0.000151 0.000002 -0.078187 0.000586 -0.000041 0.598579 20 C -0.008341 0.000767 -0.091181 0.303212 -0.066721 -0.026982 21 H 0.000251 -0.000099 0.002134 -0.023727 0.000168 0.003185 22 C -0.039006 0.000053 -0.091194 -0.026977 0.002924 0.303203 23 H 0.000960 0.000009 0.002134 0.003185 -0.000026 -0.023726 19 20 21 22 23 1 C 0.000000 -0.019755 -0.004223 -0.012852 -0.000567 2 C 0.000021 0.126083 -0.013882 -0.023915 0.001357 3 C -0.002210 -0.023912 0.001357 0.126100 -0.013881 4 C 0.000091 -0.012850 -0.000567 -0.019763 -0.004224 5 H 0.000000 -0.007584 0.006161 0.001528 -0.000402 6 H 0.000000 0.002830 0.000080 0.000193 0.000019 7 H 0.000003 0.001528 -0.000402 -0.007585 0.006158 8 H -0.000001 0.000193 0.000019 0.002831 0.000080 9 H 0.002978 0.001805 -0.000056 -0.016996 -0.000486 10 H 0.000000 -0.016989 -0.000488 0.001805 -0.000056 11 C -0.002492 -0.039008 0.000960 -0.008346 0.000251 12 H 0.000363 0.000053 0.000009 0.000767 -0.000099 13 C 0.000151 -0.008341 0.000251 -0.039006 0.000960 14 H 0.000002 0.000767 -0.000099 0.000053 0.000009 15 O -0.078187 -0.091181 0.002134 -0.091194 0.002134 16 C 0.000586 0.303212 -0.023727 -0.026977 0.003185 17 O -0.000041 -0.066721 0.000168 0.002924 -0.000026 18 C 0.598579 -0.026982 0.003185 0.303203 -0.023726 19 O 8.012580 0.002925 -0.000026 -0.066729 0.000168 20 C 0.002925 5.427806 0.355227 0.360514 -0.028805 21 H -0.000026 0.355227 0.520864 -0.028812 -0.002785 22 C -0.066729 0.360514 -0.028812 5.427866 0.355228 23 H 0.000168 -0.028805 -0.002785 0.355228 0.520844 Mulliken charges: 1 1 C -0.277682 2 C -0.125279 3 C -0.125266 4 C -0.277694 5 H 0.145789 6 H 0.164430 7 H 0.145790 8 H 0.164418 9 H 0.171682 10 H 0.171647 11 C -0.114333 12 H 0.166299 13 C -0.114285 14 H 0.166309 15 O -0.450631 16 C 0.619309 17 O -0.468736 18 C 0.619334 19 O -0.468761 20 C -0.240816 21 H 0.184652 22 C -0.240840 23 H 0.184663 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032538 2 C 0.046368 3 C 0.046416 4 C 0.032514 11 C 0.051966 13 C 0.052024 15 O -0.450631 16 C 0.619309 17 O -0.468736 18 C 0.619334 19 O -0.468761 20 C -0.056164 22 C -0.056177 APT charges: 1 1 C -0.992895 2 C -0.450629 3 C -0.450441 4 C -0.993028 5 H 0.409521 6 H 0.628357 7 H 0.409597 8 H 0.628275 9 H 0.506202 10 H 0.506269 11 C -0.510415 12 H 0.517291 13 C -0.510271 14 H 0.517331 15 O -0.074045 16 C -0.426027 17 O 0.397614 18 C -0.425737 19 O 0.397327 20 C -0.565823 21 H 0.523676 22 C -0.565871 23 H 0.523722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044983 2 C 0.055640 3 C 0.055761 4 C 0.044844 11 C 0.006876 13 C 0.007060 15 O -0.074045 16 C -0.426027 17 O 0.397614 18 C -0.425737 19 O 0.397327 20 C -0.042147 22 C -0.042149 Electronic spatial extent (au): = 1899.7381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5270 Y= -0.0014 Z= -1.5916 Tot= 6.7182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4592 YY= -82.2006 ZZ= -69.3094 XY= 0.0023 XZ= -0.6205 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4694 YY= -4.2109 ZZ= 8.6803 XY= 0.0023 XZ= -0.6205 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4310 YYY= -0.0135 ZZZ= 1.9398 XYY= -27.9458 XXY= 0.0124 XXZ= -8.4535 XZZ= 8.5009 YZZ= 0.0009 YYZ= -1.8271 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.2284 YYYY= -838.6698 ZZZZ= -357.5926 XXXY= 0.0456 XXXZ= -7.6642 YYYX= -0.0053 YYYZ= 0.0013 ZZZX= 15.3285 ZZZY= -0.0039 XXYY= -393.0285 XXZZ= -278.4675 YYZZ= -179.0921 XXYZ= -0.0014 YYXZ= -0.8565 ZZXY= -0.0031 N-N= 8.175180510688D+02 E-N=-3.062187435638D+03 KE= 6.068792476543D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.281 -0.023 225.952 -13.711 0.004 167.653 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 -0.023780054 -0.020250665 -0.014104000 2 6 0.019349738 -0.012948316 -0.007516570 3 6 0.019357832 0.012884776 -0.007535848 4 6 -0.023813085 0.020261724 -0.014119361 5 1 -0.003628551 0.002398047 0.015839208 6 1 0.013873435 0.003032219 -0.007577007 7 1 -0.003614056 -0.002378600 0.015844546 8 1 0.013866020 -0.003043711 -0.007583546 9 1 -0.002238966 -0.009134015 0.004307237 10 1 -0.002221028 0.009164535 0.004330017 11 6 -0.002458443 -0.003243500 0.021421789 12 1 -0.002378716 -0.004846225 -0.008299530 13 6 -0.002507297 0.003227983 0.021325677 14 1 -0.002385451 0.004867380 -0.008296688 15 8 -0.032171321 -0.000008056 -0.011720778 16 6 0.035755994 -0.020606807 0.012666306 17 8 -0.024705023 0.015896703 -0.015476318 18 6 0.035731372 0.020616129 0.012673926 19 8 -0.024681343 -0.015913397 -0.015491006 20 6 -0.000787608 -0.010443595 0.001321499 21 1 0.007109127 0.004861074 0.003327690 22 6 -0.000767515 0.010467814 0.001328502 23 1 0.007094939 -0.004861495 0.003334256 ------------------------------------------------------------------- Cartesian Forces: Max 0.035755994 RMS 0.013966865 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027654591 RMS 0.005993347 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 --- -0.02757 0.00063 0.00167 0.00539 0.00700 Eigenvalues --- 0.00836 0.00990 0.01414 0.01416 0.01492 Eigenvalues --- 0.01501 0.01650 0.02001 0.02172 0.02642 Eigenvalues --- 0.02873 0.02890 0.03232 0.03659 0.03815 Eigenvalues --- 0.03884 0.04038 0.04140 0.04434 0.04574 Eigenvalues --- 0.05132 0.05739 0.06040 0.07050 0.07281 Eigenvalues --- 0.07951 0.09249 0.10676 0.11609 0.11937 Eigenvalues --- 0.12500 0.13148 0.15145 0.16612 0.22769 Eigenvalues --- 0.23079 0.23279 0.24435 0.25515 0.25680 Eigenvalues --- 0.26161 0.27739 0.28185 0.28940 0.29247 Eigenvalues --- 0.31315 0.32617 0.32718 0.32918 0.32984 Eigenvalues --- 0.33354 0.33431 0.34110 0.40295 0.41610 Eigenvalues --- 0.43915 0.80573 0.81739 Eigenvectors required to have negative eigenvalues: R7 R11 D47 D22 D2 1 -0.51346 -0.51345 0.15039 -0.15038 0.14416 D40 D23 D46 D96 D94 1 -0.14415 -0.14275 0.14275 0.13970 -0.13969 RFO step: Lambda0=1.531414502D-03 Lambda=-2.09696217D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.02890623 RMS(Int)= 0.00070894 Iteration 2 RMS(Cart)= 0.00075069 RMS(Int)= 0.00018187 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00018187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81669 0.01095 0.00000 0.03490 0.03484 2.85154 R2 2.87800 0.01300 0.00000 0.04878 0.04885 2.92685 R3 2.12108 -0.01486 0.00000 -0.04505 -0.04511 2.07597 R4 2.12805 -0.01587 0.00000 -0.04730 -0.04730 2.08075 R5 2.08326 -0.00975 0.00000 -0.02471 -0.02471 2.05854 R6 2.63261 0.01141 0.00000 -0.00271 -0.00280 2.62981 R7 4.08633 0.00071 0.00000 0.13947 0.13956 4.22589 R8 2.81667 0.01096 0.00000 0.03491 0.03485 2.85153 R9 2.08316 -0.00972 0.00000 -0.02463 -0.02463 2.05853 R10 2.63255 0.01145 0.00000 -0.00264 -0.00273 2.62982 R11 4.08623 0.00071 0.00000 0.13944 0.13952 4.22575 R12 2.12108 -0.01486 0.00000 -0.04505 -0.04511 2.07597 R13 2.12807 -0.01587 0.00000 -0.04731 -0.04731 2.08075 R14 4.21864 0.00301 0.00000 0.05428 0.05429 4.27294 R15 4.21904 0.00301 0.00000 0.05416 0.05418 4.27323 R16 2.07986 -0.00963 0.00000 -0.02309 -0.02309 2.05677 R17 2.64042 -0.00316 0.00000 0.00741 0.00723 2.64765 R18 2.07988 -0.00964 0.00000 -0.02311 -0.02311 2.05677 R19 2.66258 -0.00562 0.00000 -0.01695 -0.01689 2.64569 R20 2.66255 -0.00561 0.00000 -0.01693 -0.01687 2.64568 R21 2.30655 -0.02765 0.00000 -0.03302 -0.03302 2.27353 R22 2.81419 -0.00871 0.00000 -0.01691 -0.01693 2.79726 R23 2.30655 -0.02765 0.00000 -0.03302 -0.03302 2.27353 R24 2.81423 -0.00871 0.00000 -0.01692 -0.01694 2.79729 R25 2.06535 -0.00737 0.00000 -0.01874 -0.01870 2.04665 R26 2.66153 0.00583 0.00000 -0.02267 -0.02263 2.63889 R27 2.06535 -0.00736 0.00000 -0.01874 -0.01870 2.04666 A1 1.98193 -0.00251 0.00000 -0.00871 -0.00879 1.97314 A2 1.92127 0.00037 0.00000 0.00287 0.00295 1.92422 A3 1.87551 0.00025 0.00000 -0.00318 -0.00318 1.87234 A4 1.91899 0.00154 0.00000 0.01067 0.01056 1.92954 A5 1.90375 0.00194 0.00000 0.00602 0.00614 1.90989 A6 1.85769 -0.00156 0.00000 -0.00801 -0.00803 1.84966 A7 2.02884 -0.00141 0.00000 0.00424 0.00424 2.03308 A8 2.09311 0.00080 0.00000 0.00321 0.00341 2.09653 A9 1.65536 -0.00219 0.00000 -0.01886 -0.01904 1.63632 A10 2.09399 -0.00047 0.00000 -0.00902 -0.00920 2.08479 A11 1.71101 0.00047 0.00000 0.00130 0.00155 1.71256 A12 1.68870 0.00438 0.00000 0.02103 0.02100 1.70969 A13 2.02919 -0.00143 0.00000 0.00405 0.00404 2.03323 A14 2.09299 0.00081 0.00000 0.00328 0.00348 2.09647 A15 1.65531 -0.00218 0.00000 -0.01881 -0.01899 1.63631 A16 2.09379 -0.00047 0.00000 -0.00892 -0.00910 2.08469 A17 1.71101 0.00047 0.00000 0.00129 0.00154 1.71256 A18 1.68869 0.00438 0.00000 0.02106 0.02103 1.70972 A19 1.98195 -0.00252 0.00000 -0.00874 -0.00882 1.97313 A20 1.91888 0.00155 0.00000 0.01073 0.01062 1.92950 A21 1.90380 0.00194 0.00000 0.00598 0.00610 1.90990 A22 1.92146 0.00037 0.00000 0.00278 0.00286 1.92433 A23 1.87538 0.00026 0.00000 -0.00310 -0.00310 1.87228 A24 1.85767 -0.00156 0.00000 -0.00800 -0.00802 1.84965 A25 1.74425 0.00200 0.00000 0.02250 0.02246 1.76671 A26 1.74408 0.00201 0.00000 0.02256 0.02252 1.76660 A27 2.10717 -0.00047 0.00000 -0.00726 -0.00748 2.09969 A28 2.06332 0.00022 0.00000 0.00567 0.00552 2.06884 A29 2.10001 -0.00016 0.00000 -0.00404 -0.00430 2.09571 A30 2.06305 0.00026 0.00000 0.00586 0.00570 2.06875 A31 2.10715 -0.00047 0.00000 -0.00723 -0.00745 2.09970 A32 2.10030 -0.00020 0.00000 -0.00425 -0.00452 2.09579 A33 1.88431 0.01163 0.00000 0.02246 0.02204 1.90636 A34 2.02836 0.02488 0.00000 0.07703 0.07714 2.10550 A35 1.90272 -0.00739 0.00000 -0.01899 -0.01943 1.88329 A36 2.35206 -0.01748 0.00000 -0.05786 -0.05773 2.29433 A37 2.02840 0.02488 0.00000 0.07700 0.07711 2.10551 A38 1.90270 -0.00739 0.00000 -0.01898 -0.01942 1.88328 A39 2.35205 -0.01748 0.00000 -0.05785 -0.05772 2.29433 A40 1.74575 -0.00053 0.00000 -0.01365 -0.01363 1.73212 A41 1.54686 0.00039 0.00000 -0.00859 -0.00853 1.53833 A42 1.87747 0.00032 0.00000 -0.00381 -0.00382 1.87365 A43 2.10321 -0.00288 0.00000 -0.00715 -0.00728 2.09593 A44 1.86749 0.00156 0.00000 0.00750 0.00736 1.87485 A45 2.20172 0.00102 0.00000 0.01183 0.01172 2.21344 A46 1.82531 0.00032 0.00000 0.00554 0.00553 1.83083 A47 1.74544 -0.00053 0.00000 -0.01354 -0.01352 1.73192 A48 1.87765 0.00032 0.00000 -0.00387 -0.00388 1.87376 A49 1.54701 0.00039 0.00000 -0.00861 -0.00855 1.53846 A50 1.86751 0.00156 0.00000 0.00748 0.00734 1.87485 A51 2.10311 -0.00287 0.00000 -0.00709 -0.00722 2.09589 A52 2.20177 0.00101 0.00000 0.01178 0.01168 2.21345 A53 1.82518 0.00032 0.00000 0.00558 0.00557 1.83075 D1 -2.96473 -0.00053 0.00000 -0.00852 -0.00840 -2.97313 D2 0.56243 0.00256 0.00000 -0.00219 -0.00208 0.56035 D3 -1.19445 -0.00140 0.00000 -0.01607 -0.01581 -1.21025 D4 -0.80475 -0.00007 0.00000 0.00133 0.00128 -0.80347 D5 2.72241 0.00303 0.00000 0.00766 0.00760 2.73001 D6 0.96554 -0.00093 0.00000 -0.00622 -0.00613 0.95941 D7 1.21145 -0.00158 0.00000 -0.00844 -0.00847 1.20298 D8 -1.54458 0.00152 0.00000 -0.00211 -0.00214 -1.54672 D9 2.98173 -0.00245 0.00000 -0.01599 -0.01588 2.96585 D10 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D11 2.16142 -0.00017 0.00000 0.00555 0.00547 2.16689 D12 -2.09090 -0.00005 0.00000 0.00544 0.00542 -2.08548 D13 -2.16121 0.00017 0.00000 -0.00558 -0.00549 -2.16671 D14 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D15 2.03106 0.00011 0.00000 -0.00017 -0.00011 2.03095 D16 2.09105 0.00005 0.00000 -0.00544 -0.00541 2.08564 D17 -2.03072 -0.00012 0.00000 0.00009 0.00002 -2.03070 D18 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D19 -0.58996 -0.00026 0.00000 -0.01798 -0.01802 -0.60799 D20 1.60618 -0.00212 0.00000 -0.01949 -0.01961 1.58656 D21 -2.61737 0.00012 0.00000 -0.01126 -0.01135 -2.62872 D22 -0.58795 -0.00353 0.00000 -0.00233 -0.00240 -0.59035 D23 2.72356 -0.00078 0.00000 0.03541 0.03542 2.75898 D24 2.95363 -0.00012 0.00000 0.00118 0.00103 2.95467 D25 -0.01804 0.00263 0.00000 0.03892 0.03885 0.02081 D26 1.14995 -0.00328 0.00000 -0.01108 -0.01129 1.13865 D27 -1.82173 -0.00053 0.00000 0.02665 0.02652 -1.79520 D28 3.05369 0.00509 0.00000 0.01928 0.01909 3.07277 D29 -1.12189 0.00219 0.00000 0.00930 0.00923 -1.11265 D30 1.10668 0.00350 0.00000 0.01787 0.01775 1.12443 D31 -1.18054 0.00328 0.00000 0.02002 0.01988 -1.16067 D32 0.92707 0.00038 0.00000 0.01004 0.01003 0.93709 D33 -3.12755 0.00169 0.00000 0.01861 0.01854 -3.10901 D34 0.94279 0.00394 0.00000 0.01600 0.01586 0.95865 D35 3.05040 0.00105 0.00000 0.00602 0.00600 3.05641 D36 -1.00421 0.00235 0.00000 0.01459 0.01452 -0.98970 D37 2.96472 0.00053 0.00000 0.00849 0.00837 2.97309 D38 0.80472 0.00007 0.00000 -0.00135 -0.00130 0.80341 D39 -1.21147 0.00158 0.00000 0.00840 0.00843 -1.20305 D40 -0.56241 -0.00257 0.00000 0.00210 0.00199 -0.56041 D41 -2.72241 -0.00304 0.00000 -0.00774 -0.00768 -2.73009 D42 1.54458 -0.00152 0.00000 0.00201 0.00205 1.54663 D43 1.19440 0.00140 0.00000 0.01607 0.01581 1.21020 D44 -0.96561 0.00093 0.00000 0.00623 0.00613 -0.95947 D45 -2.98180 0.00245 0.00000 0.01598 0.01586 -2.96593 D46 -2.72350 0.00078 0.00000 -0.03539 -0.03540 -2.75889 D47 0.58803 0.00353 0.00000 0.00233 0.00240 0.59043 D48 0.01826 -0.00263 0.00000 -0.03902 -0.03895 -0.02069 D49 -2.95340 0.00012 0.00000 -0.00131 -0.00116 -2.95456 D50 1.82189 0.00052 0.00000 -0.02672 -0.02659 1.79530 D51 -1.14977 0.00327 0.00000 0.01099 0.01120 -1.13856 D52 -3.05377 -0.00509 0.00000 -0.01927 -0.01908 -3.07284 D53 -1.10681 -0.00350 0.00000 -0.01785 -0.01773 -1.12455 D54 1.12191 -0.00220 0.00000 -0.00936 -0.00929 1.11262 D55 1.18012 -0.00327 0.00000 -0.01981 -0.01967 1.16044 D56 3.12707 -0.00168 0.00000 -0.01839 -0.01833 3.10874 D57 -0.92740 -0.00037 0.00000 -0.00990 -0.00988 -0.93728 D58 -0.94301 -0.00393 0.00000 -0.01590 -0.01576 -0.95877 D59 1.00394 -0.00234 0.00000 -0.01448 -0.01442 0.98953 D60 -3.05052 -0.00104 0.00000 -0.00599 -0.00597 -3.05649 D61 -1.60622 0.00213 0.00000 0.01955 0.01968 -1.58654 D62 0.58999 0.00026 0.00000 0.01800 0.01804 0.60804 D63 2.61733 -0.00011 0.00000 0.01133 0.01142 2.62875 D64 -0.35127 0.00089 0.00000 0.00047 0.00074 -0.35053 D65 0.35125 -0.00090 0.00000 -0.00056 -0.00084 0.35042 D66 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D67 2.97229 -0.00277 0.00000 -0.03786 -0.03800 2.93429 D68 -2.97246 0.00277 0.00000 0.03792 0.03806 -2.93440 D69 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D70 3.12453 -0.00141 0.00000 -0.03384 -0.03292 3.09160 D71 -0.00896 -0.00275 0.00000 -0.05160 -0.05218 -0.06115 D72 -3.12483 0.00140 0.00000 0.03393 0.03302 -3.09181 D73 0.00884 0.00275 0.00000 0.05165 0.05223 0.06108 D74 -1.94914 0.00102 0.00000 0.03888 0.03892 -1.91022 D75 2.68724 0.00152 0.00000 0.05887 0.05862 2.74586 D76 0.00564 0.00165 0.00000 0.03160 0.03153 0.03717 D77 1.20269 -0.00098 0.00000 0.01547 0.01587 1.21856 D78 -0.44411 -0.00048 0.00000 0.03546 0.03557 -0.40854 D79 -3.12572 -0.00035 0.00000 0.00819 0.00848 -3.11723 D80 1.94954 -0.00103 0.00000 -0.03905 -0.03908 1.91046 D81 -0.00531 -0.00165 0.00000 -0.03174 -0.03167 -0.03698 D82 -2.68688 -0.00152 0.00000 -0.05897 -0.05871 -2.74559 D83 -1.20205 0.00097 0.00000 -0.01571 -0.01611 -1.21816 D84 3.12628 0.00035 0.00000 -0.00841 -0.00870 3.11758 D85 0.44471 0.00048 0.00000 -0.03563 -0.03574 0.40897 D86 0.67698 0.00032 0.00000 -0.00986 -0.00973 0.66725 D87 2.43688 -0.00033 0.00000 -0.03149 -0.03113 2.40574 D88 -1.25832 -0.00065 0.00000 -0.00139 -0.00114 -1.25946 D89 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D90 1.86246 0.00019 0.00000 -0.01373 -0.01379 1.84867 D91 -1.77268 -0.00125 0.00000 0.00896 0.00904 -1.76364 D92 -1.86258 -0.00019 0.00000 0.01379 0.01386 -1.84872 D93 -0.00019 0.00000 0.00000 0.00008 0.00008 -0.00011 D94 2.64784 -0.00145 0.00000 0.02276 0.02292 2.67076 D95 1.77248 0.00126 0.00000 -0.00891 -0.00899 1.76349 D96 -2.64832 0.00145 0.00000 -0.02262 -0.02277 -2.67109 D97 -0.00028 0.00000 0.00000 0.00007 0.00007 -0.00022 D98 -0.67698 -0.00031 0.00000 0.00992 0.00979 -0.66719 D99 -2.43660 0.00032 0.00000 0.03142 0.03106 -2.40554 D100 1.25866 0.00065 0.00000 0.00136 0.00110 1.25977 Item Value Threshold Converged? Maximum Force 0.027655 0.000015 NO RMS Force 0.005993 0.000010 NO Maximum Displacement 0.131549 0.000060 NO RMS Displacement 0.028870 0.000040 NO Predicted change in Energy=-1.052328D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408623 -0.774761 -0.521849 2 6 0 -1.310669 -1.365418 0.328212 3 6 0 -1.310946 1.365142 0.327861 4 6 0 -2.408803 0.774061 -0.522024 5 1 0 -2.343958 -1.160572 -1.548393 6 1 0 -3.366133 -1.141084 -0.120138 7 1 0 -2.344371 1.159615 -1.548678 8 1 0 -3.366351 1.140266 -0.120293 9 1 0 -1.154969 2.439806 0.241819 10 1 0 -1.154596 -2.440087 0.242323 11 6 0 -0.878740 0.700562 1.471624 12 1 0 -0.371741 1.246176 2.265262 13 6 0 -0.878560 -0.700516 1.471819 14 1 0 -0.371397 -1.245848 2.265545 15 8 0 2.136220 0.000331 0.225219 16 6 0 1.491476 -1.141233 -0.265950 17 8 0 1.911140 -2.239665 -0.011432 18 6 0 1.491002 1.141555 -0.266106 19 8 0 1.910079 2.240206 -0.011566 20 6 0 0.317750 -0.698369 -1.051673 21 1 0 -0.105587 -1.347625 -1.808133 22 6 0 0.317506 0.698074 -1.051856 23 1 0 -0.105892 1.346992 -1.808573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508968 0.000000 3 C 2.550703 2.730560 0.000000 4 C 1.548822 2.550720 1.508964 0.000000 5 H 1.098556 2.152044 3.311597 2.190992 0.000000 6 H 1.101086 2.115722 3.271952 2.178480 1.756455 7 H 2.190963 3.311654 2.152117 1.098554 2.320188 8 H 2.178490 3.271917 2.115680 1.101087 2.894584 9 H 3.533876 3.809388 1.089328 2.220419 4.193003 10 H 2.220327 1.089334 3.809401 3.533838 2.501680 11 C 2.913942 2.400464 1.391640 2.514185 3.838123 12 H 4.000132 3.384401 2.156335 3.484462 4.921995 13 C 2.514223 1.391636 2.400529 2.914006 3.388322 14 H 3.484506 2.156337 3.384471 4.000200 4.294694 15 O 4.670597 3.709032 3.708935 4.670574 4.956348 16 C 3.925629 2.873204 3.806323 4.352712 4.044204 17 O 4.589861 3.355551 4.846813 5.291990 4.651081 18 C 4.352557 3.806244 2.872925 3.925433 4.653060 19 O 5.291655 4.846566 3.354989 4.589433 5.658972 20 C 2.778427 2.236244 2.968811 3.143671 2.746825 21 H 2.699384 2.452857 3.657111 3.385326 2.261141 22 C 3.143554 2.968761 2.236169 2.778355 3.283977 23 H 3.385272 3.657118 2.452924 2.699418 3.371130 6 7 8 9 10 6 H 0.000000 7 H 2.894467 0.000000 8 H 2.281350 1.756446 0.000000 9 H 4.224102 2.501888 2.590394 0.000000 10 H 2.590306 4.192983 4.224012 4.879893 0.000000 11 C 3.480301 3.388367 2.985925 2.147951 3.383926 12 H 4.511710 4.294752 3.830114 2.476392 4.277111 13 C 2.986043 3.838241 3.480288 3.383921 2.148015 14 H 3.830263 4.922112 4.511709 4.277090 2.476498 15 O 5.630097 4.956445 5.630019 4.096735 4.096999 16 C 4.859797 4.653281 5.368886 4.481667 2.991164 17 O 5.391504 5.659295 6.267990 5.600233 3.082742 18 C 5.368753 4.044182 4.859542 2.990753 4.481724 19 O 6.267642 4.650886 5.390957 3.081974 5.600165 20 C 3.825539 3.284206 4.221451 3.700022 2.622177 21 H 3.677383 3.371309 4.435199 4.432622 2.549169 22 C 4.221351 2.746897 3.825461 2.622100 3.700005 23 H 4.435145 2.261293 3.677448 2.549297 4.432599 11 12 13 14 15 11 C 0.000000 12 H 1.088395 0.000000 13 C 1.401078 2.162411 0.000000 14 H 2.162457 2.492023 1.088395 0.000000 15 O 3.336739 3.464646 3.336779 3.464684 0.000000 16 C 3.468327 3.946940 2.971724 3.144790 1.400039 17 O 4.315996 4.748260 3.514462 3.373763 2.263680 18 C 2.971507 3.144611 3.468203 3.946831 1.400035 19 O 3.513953 3.373240 4.315644 4.747941 2.263680 20 C 3.123399 3.906240 2.792700 3.431996 2.329263 21 H 3.943303 4.836443 3.431373 4.083610 3.313186 22 C 2.792662 3.432018 3.123390 3.906222 2.329267 23 H 3.431452 4.083745 3.943385 4.836503 3.313136 16 17 18 19 20 16 C 0.000000 17 O 1.203100 0.000000 18 C 2.282788 3.416727 0.000000 19 O 3.416734 4.479872 1.203101 0.000000 20 C 1.480245 2.448794 2.319258 3.500366 0.000000 21 H 2.229694 2.844479 3.335110 4.490334 1.083041 22 C 2.319247 3.500352 1.480261 2.448809 1.396443 23 H 3.335047 4.490239 2.229682 2.844505 2.221682 21 22 23 21 H 0.000000 22 C 2.221677 0.000000 23 H 2.694617 1.083043 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 -2.390226 -0.774630 -0.571430 2 6 0 -1.313211 -1.365369 0.304955 3 6 0 -1.313367 1.365192 0.304712 4 6 0 -2.390337 0.774192 -0.571544 5 1 0 -2.300727 -1.160401 -1.596123 6 1 0 -3.357202 -1.140929 -0.193049 7 1 0 -2.301038 1.159786 -1.596320 8 1 0 -3.357322 1.140421 -0.193112 9 1 0 -1.155307 2.439853 0.222520 10 1 0 -1.155148 -2.440041 0.222826 11 6 0 -0.909023 0.700546 1.458582 12 1 0 -0.421378 1.246106 2.264292 13 6 0 -0.908906 -0.700531 1.458723 14 1 0 -0.421142 -1.245917 2.264479 15 8 0 2.135217 0.000239 0.285552 16 6 0 1.502515 -1.141277 -0.221140 17 8 0 1.915845 -2.239737 0.043424 18 6 0 1.502138 1.141511 -0.221211 19 8 0 1.914972 2.240134 0.043453 20 6 0 0.348185 -0.698331 -1.035048 21 1 0 -0.056728 -1.347538 -1.801569 22 6 0 0.348004 0.698112 -1.035177 23 1 0 -0.056911 1.347080 -1.801903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328343 0.8529172 0.6482557 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 815.0651005489 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= 8.29D-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= 0.999956 -0.000017 0.009395 0.000027 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.682053966 A.U. after 15 cycles NFock= 15 Conv=0.93D-09 -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 -0.004337702 -0.003656128 -0.002146255 2 6 0.006342182 -0.001225221 -0.002571036 3 6 0.006350184 0.001206853 -0.002571434 4 6 -0.004349935 0.003659383 -0.002147475 5 1 -0.001337158 -0.000432105 0.002379715 6 1 0.001610522 0.000252160 -0.000890823 7 1 -0.001330103 0.000438309 0.002381952 8 1 0.001607665 -0.000255985 -0.000892795 9 1 -0.000777212 -0.001088810 0.001639695 10 1 -0.000768097 0.001092700 0.001648895 11 6 -0.003477052 -0.000451532 0.005259401 12 1 0.000601588 -0.000744627 -0.001724277 13 6 -0.003488966 0.000452077 0.005236717 14 1 0.000598616 0.000748956 -0.001721351 15 8 -0.007277250 -0.000000757 0.000232846 16 6 0.006319188 -0.001986313 0.001616924 17 8 -0.002697566 -0.000047566 -0.002997425 18 6 0.006314229 0.001984332 0.001621985 19 8 -0.002691442 0.000045005 -0.003005638 20 6 -0.000605456 -0.001828393 -0.000610921 21 1 0.001997202 0.000956006 -0.000068589 22 6 -0.000591581 0.001837805 -0.000606410 23 1 0.001988143 -0.000956150 -0.000063699 ------------------------------------------------------------------- Cartesian Forces: Max 0.007277250 RMS 0.002652764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004851010 RMS 0.001055036 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 --- -0.02746 0.00063 0.00167 0.00539 0.00689 Eigenvalues --- 0.00828 0.00990 0.01412 0.01415 0.01491 Eigenvalues --- 0.01499 0.01652 0.02001 0.02163 0.02641 Eigenvalues --- 0.02872 0.02887 0.03232 0.03670 0.03815 Eigenvalues --- 0.03890 0.04033 0.04134 0.04433 0.04572 Eigenvalues --- 0.05131 0.05738 0.06042 0.06963 0.07280 Eigenvalues --- 0.07889 0.09216 0.10673 0.11600 0.11928 Eigenvalues --- 0.12492 0.13144 0.15144 0.16608 0.22678 Eigenvalues --- 0.23070 0.23275 0.24429 0.25512 0.25706 Eigenvalues --- 0.26218 0.27739 0.28350 0.28948 0.29242 Eigenvalues --- 0.31380 0.32597 0.32715 0.32918 0.33057 Eigenvalues --- 0.33354 0.33432 0.34089 0.40292 0.41599 Eigenvalues --- 0.43857 0.80572 0.82077 Eigenvectors required to have negative eigenvalues: R7 R11 D47 D22 D2 1 0.51954 0.51952 -0.14710 0.14708 -0.14033 D40 D46 D23 D96 D94 1 0.14032 -0.14015 0.14015 -0.13956 0.13955 RFO step: Lambda0=6.186074612D-05 Lambda=-2.49165459D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02081266 RMS(Int)= 0.00088083 Iteration 2 RMS(Cart)= 0.00101214 RMS(Int)= 0.00027258 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00027258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85154 0.00247 0.00000 0.01077 0.01062 2.86215 R2 2.92685 0.00318 0.00000 0.01671 0.01693 2.94378 R3 2.07597 -0.00176 0.00000 -0.00556 -0.00563 2.07034 R4 2.08075 -0.00181 0.00000 -0.00465 -0.00465 2.07610 R5 2.05854 -0.00132 0.00000 -0.00334 -0.00334 2.05520 R6 2.62981 0.00231 0.00000 -0.00058 -0.00062 2.62919 R7 4.22589 0.00103 0.00000 0.04997 0.05006 4.27595 R8 2.85153 0.00247 0.00000 0.01078 0.01062 2.86215 R9 2.05853 -0.00131 0.00000 -0.00333 -0.00333 2.05520 R10 2.62982 0.00232 0.00000 -0.00059 -0.00063 2.62919 R11 4.22575 0.00103 0.00000 0.05016 0.05024 4.27599 R12 2.07597 -0.00176 0.00000 -0.00556 -0.00563 2.07034 R13 2.08075 -0.00181 0.00000 -0.00465 -0.00465 2.07610 R14 4.27294 0.00126 0.00000 0.11172 0.11179 4.38472 R15 4.27323 0.00126 0.00000 0.11156 0.11162 4.38485 R16 2.05677 -0.00135 0.00000 -0.00309 -0.00309 2.05367 R17 2.64765 -0.00054 0.00000 0.00294 0.00286 2.65051 R18 2.05677 -0.00135 0.00000 -0.00309 -0.00309 2.05367 R19 2.64569 -0.00038 0.00000 -0.00092 -0.00085 2.64484 R20 2.64568 -0.00038 0.00000 -0.00090 -0.00084 2.64485 R21 2.27353 -0.00153 0.00000 -0.00117 -0.00117 2.27236 R22 2.79726 -0.00054 0.00000 -0.00174 -0.00176 2.79549 R23 2.27353 -0.00153 0.00000 -0.00117 -0.00117 2.27236 R24 2.79729 -0.00054 0.00000 -0.00178 -0.00180 2.79549 R25 2.04665 -0.00100 0.00000 -0.00276 -0.00276 2.04389 R26 2.63889 0.00150 0.00000 -0.00488 -0.00511 2.63379 R27 2.04666 -0.00100 0.00000 -0.00277 -0.00277 2.04389 A1 1.97314 -0.00061 0.00000 -0.00442 -0.00451 1.96864 A2 1.92422 -0.00001 0.00000 0.00270 0.00245 1.92667 A3 1.87234 0.00007 0.00000 -0.00338 -0.00330 1.86904 A4 1.92954 0.00045 0.00000 0.00958 0.00991 1.93945 A5 1.90989 0.00044 0.00000 -0.00042 -0.00051 1.90938 A6 1.84966 -0.00033 0.00000 -0.00455 -0.00458 1.84508 A7 2.03308 -0.00015 0.00000 0.00322 0.00304 2.03612 A8 2.09653 -0.00008 0.00000 -0.00776 -0.00787 2.08865 A9 1.63632 -0.00044 0.00000 0.00606 0.00602 1.64234 A10 2.08479 -0.00027 0.00000 -0.00820 -0.00852 2.07627 A11 1.71256 0.00019 0.00000 0.00896 0.00902 1.72158 A12 1.70969 0.00151 0.00000 0.01740 0.01751 1.72720 A13 2.03323 -0.00016 0.00000 0.00308 0.00290 2.03614 A14 2.09647 -0.00008 0.00000 -0.00772 -0.00783 2.08864 A15 1.63631 -0.00044 0.00000 0.00606 0.00602 1.64234 A16 2.08469 -0.00027 0.00000 -0.00810 -0.00842 2.07627 A17 1.71256 0.00018 0.00000 0.00896 0.00902 1.72158 A18 1.70972 0.00151 0.00000 0.01738 0.01749 1.72720 A19 1.97313 -0.00061 0.00000 -0.00440 -0.00449 1.96864 A20 1.92950 0.00045 0.00000 0.00962 0.00995 1.93945 A21 1.90990 0.00044 0.00000 -0.00043 -0.00053 1.90938 A22 1.92433 -0.00001 0.00000 0.00260 0.00236 1.92669 A23 1.87228 0.00007 0.00000 -0.00334 -0.00326 1.86902 A24 1.84965 -0.00033 0.00000 -0.00454 -0.00457 1.84508 A25 1.76671 0.00042 0.00000 -0.00375 -0.00383 1.76288 A26 1.76660 0.00042 0.00000 -0.00369 -0.00377 1.76282 A27 2.09969 -0.00022 0.00000 -0.00360 -0.00398 2.09571 A28 2.06884 0.00005 0.00000 -0.00012 -0.00020 2.06864 A29 2.09571 -0.00005 0.00000 -0.00434 -0.00475 2.09096 A30 2.06875 0.00006 0.00000 -0.00004 -0.00012 2.06863 A31 2.09970 -0.00022 0.00000 -0.00361 -0.00399 2.09571 A32 2.09579 -0.00006 0.00000 -0.00442 -0.00483 2.09096 A33 1.90636 0.00226 0.00000 0.00428 0.00239 1.90875 A34 2.10550 0.00485 0.00000 0.01911 0.01976 2.12526 A35 1.88329 -0.00150 0.00000 -0.00762 -0.00891 1.87438 A36 2.29433 -0.00336 0.00000 -0.01149 -0.01085 2.28348 A37 2.10551 0.00485 0.00000 0.01910 0.01974 2.12525 A38 1.88328 -0.00149 0.00000 -0.00761 -0.00890 1.87438 A39 2.29433 -0.00336 0.00000 -0.01149 -0.01084 2.28349 A40 1.73212 -0.00017 0.00000 -0.01733 -0.01731 1.71481 A41 1.53833 0.00033 0.00000 0.01760 0.01765 1.55598 A42 1.87365 -0.00002 0.00000 -0.00279 -0.00280 1.87085 A43 2.09593 -0.00065 0.00000 -0.00035 0.00017 2.09611 A44 1.87485 0.00031 0.00000 0.00206 0.00158 1.87643 A45 2.21344 0.00021 0.00000 -0.00194 -0.00201 2.21144 A46 1.83083 0.00000 0.00000 -0.01677 -0.01687 1.81397 A47 1.73192 -0.00017 0.00000 -0.01719 -0.01717 1.71475 A48 1.87376 -0.00002 0.00000 -0.00290 -0.00291 1.87086 A49 1.53846 0.00033 0.00000 0.01749 0.01755 1.55601 A50 1.87485 0.00031 0.00000 0.00206 0.00159 1.87644 A51 2.09589 -0.00065 0.00000 -0.00031 0.00021 2.09610 A52 2.21345 0.00021 0.00000 -0.00195 -0.00201 2.21144 A53 1.83075 0.00000 0.00000 -0.01666 -0.01676 1.81400 D1 -2.97313 -0.00033 0.00000 -0.01509 -0.01523 -2.98836 D2 0.56035 0.00111 0.00000 0.02131 0.02123 0.58158 D3 -1.21025 -0.00038 0.00000 -0.00129 -0.00135 -1.21161 D4 -0.80347 -0.00020 0.00000 -0.00369 -0.00365 -0.80712 D5 2.73001 0.00124 0.00000 0.03271 0.03281 2.76282 D6 0.95941 -0.00024 0.00000 0.01010 0.01023 0.96963 D7 1.20298 -0.00056 0.00000 -0.00955 -0.00963 1.19336 D8 -1.54672 0.00088 0.00000 0.02684 0.02683 -1.51989 D9 2.96585 -0.00060 0.00000 0.00424 0.00425 2.97011 D10 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D11 2.16689 -0.00012 0.00000 0.00757 0.00745 2.17434 D12 -2.08548 0.00000 0.00000 0.00738 0.00736 -2.07812 D13 -2.16671 0.00012 0.00000 -0.00762 -0.00750 -2.17421 D14 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00008 D15 2.03095 0.00011 0.00000 -0.00026 -0.00015 2.03080 D16 2.08564 0.00000 0.00000 -0.00739 -0.00738 2.07825 D17 -2.03070 -0.00012 0.00000 0.00016 0.00006 -2.03065 D18 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D19 -0.60799 -0.00015 0.00000 -0.01422 -0.01421 -0.62219 D20 1.58656 -0.00061 0.00000 -0.01102 -0.01099 1.57558 D21 -2.62872 -0.00004 0.00000 -0.00910 -0.00904 -2.63775 D22 -0.59035 -0.00138 0.00000 -0.02404 -0.02402 -0.61437 D23 2.75898 -0.00017 0.00000 0.02009 0.02017 2.77915 D24 2.95467 0.00008 0.00000 0.01089 0.01070 2.96536 D25 0.02081 0.00128 0.00000 0.05502 0.05489 0.07570 D26 1.13865 -0.00099 0.00000 -0.00810 -0.00823 1.13043 D27 -1.79520 0.00021 0.00000 0.03603 0.03597 -1.75924 D28 3.07277 0.00109 0.00000 -0.00246 -0.00272 3.07006 D29 -1.11265 0.00048 0.00000 -0.00082 -0.00072 -1.11337 D30 1.12443 0.00082 0.00000 0.00308 0.00320 1.12763 D31 -1.16067 0.00087 0.00000 0.00334 0.00301 -1.15766 D32 0.93709 0.00026 0.00000 0.00498 0.00501 0.94210 D33 -3.10901 0.00061 0.00000 0.00888 0.00892 -3.10009 D34 0.95865 0.00102 0.00000 0.00145 0.00109 0.95974 D35 3.05641 0.00041 0.00000 0.00308 0.00309 3.05950 D36 -0.98970 0.00075 0.00000 0.00699 0.00701 -0.98269 D37 2.97309 0.00033 0.00000 0.01504 0.01518 2.98827 D38 0.80341 0.00020 0.00000 0.00365 0.00360 0.80702 D39 -1.20305 0.00056 0.00000 0.00952 0.00959 -1.19345 D40 -0.56041 -0.00111 0.00000 -0.02133 -0.02125 -0.58167 D41 -2.73009 -0.00124 0.00000 -0.03272 -0.03282 -2.76292 D42 1.54663 -0.00088 0.00000 -0.02685 -0.02684 1.51980 D43 1.21020 0.00038 0.00000 0.00126 0.00132 1.21152 D44 -0.95947 0.00024 0.00000 -0.01013 -0.01025 -0.96973 D45 -2.96593 0.00060 0.00000 -0.00426 -0.00427 -2.97020 D46 -2.75889 0.00017 0.00000 -0.02016 -0.02023 -2.77913 D47 0.59043 0.00138 0.00000 0.02396 0.02394 0.61437 D48 -0.02069 -0.00128 0.00000 -0.05511 -0.05498 -0.07567 D49 -2.95456 -0.00008 0.00000 -0.01099 -0.01080 -2.96535 D50 1.79530 -0.00021 0.00000 -0.03610 -0.03603 1.75926 D51 -1.13856 0.00099 0.00000 0.00802 0.00815 -1.13042 D52 -3.07284 -0.00109 0.00000 0.00245 0.00271 -3.07013 D53 -1.12455 -0.00082 0.00000 -0.00305 -0.00317 -1.12772 D54 1.11262 -0.00048 0.00000 0.00079 0.00069 1.11331 D55 1.16044 -0.00087 0.00000 -0.00320 -0.00287 1.15758 D56 3.10874 -0.00060 0.00000 -0.00870 -0.00875 3.09999 D57 -0.93728 -0.00026 0.00000 -0.00487 -0.00490 -0.94217 D58 -0.95877 -0.00102 0.00000 -0.00141 -0.00106 -0.95983 D59 0.98953 -0.00075 0.00000 -0.00692 -0.00694 0.98259 D60 -3.05649 -0.00041 0.00000 -0.00308 -0.00309 -3.05958 D61 -1.58654 0.00062 0.00000 0.01111 0.01107 -1.57547 D62 0.60804 0.00015 0.00000 0.01429 0.01427 0.62231 D63 2.62875 0.00005 0.00000 0.00917 0.00911 2.63786 D64 -0.35053 0.00042 0.00000 0.02335 0.02324 -0.32729 D65 0.35042 -0.00042 0.00000 -0.02340 -0.02330 0.32712 D66 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00002 D67 2.93429 -0.00122 0.00000 -0.04387 -0.04391 2.89038 D68 -2.93440 0.00122 0.00000 0.04399 0.04403 -2.89037 D69 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D70 3.09160 -0.00094 0.00000 -0.09656 -0.09671 2.99489 D71 -0.06115 -0.00146 0.00000 -0.09664 -0.09669 -0.15784 D72 -3.09181 0.00094 0.00000 0.09675 0.09691 -2.99491 D73 0.06108 0.00146 0.00000 0.09671 0.09676 0.15784 D74 -1.91022 0.00083 0.00000 0.06782 0.06773 -1.84249 D75 2.74586 0.00067 0.00000 0.05748 0.05724 2.80310 D76 0.03717 0.00083 0.00000 0.05843 0.05826 0.09543 D77 1.21856 0.00031 0.00000 0.06799 0.06802 1.28658 D78 -0.40854 0.00015 0.00000 0.05765 0.05753 -0.35101 D79 -3.11723 0.00031 0.00000 0.05860 0.05855 -3.05868 D80 1.91046 -0.00083 0.00000 -0.06806 -0.06798 1.84248 D81 -0.03698 -0.00083 0.00000 -0.05861 -0.05845 -0.09543 D82 -2.74559 -0.00067 0.00000 -0.05775 -0.05751 -2.80310 D83 -1.21816 -0.00031 0.00000 -0.06839 -0.06842 -1.28658 D84 3.11758 -0.00031 0.00000 -0.05894 -0.05889 3.05869 D85 0.40897 -0.00015 0.00000 -0.05807 -0.05795 0.35102 D86 0.66725 -0.00007 0.00000 -0.01908 -0.01874 0.64851 D87 2.40574 -0.00012 0.00000 -0.02892 -0.02847 2.37727 D88 -1.25946 -0.00035 0.00000 -0.02890 -0.02860 -1.28806 D89 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D90 1.84867 -0.00007 0.00000 -0.01973 -0.01987 1.82880 D91 -1.76364 -0.00052 0.00000 -0.02003 -0.02008 -1.78372 D92 -1.84872 0.00008 0.00000 0.01983 0.01998 -1.82874 D93 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D94 2.67076 -0.00044 0.00000 -0.00019 -0.00009 2.67067 D95 1.76349 0.00052 0.00000 0.02024 0.02029 1.78378 D96 -2.67109 0.00045 0.00000 0.00052 0.00043 -2.67066 D97 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D98 -0.66719 0.00007 0.00000 0.01911 0.01877 -0.64843 D99 -2.40554 0.00012 0.00000 0.02884 0.02839 -2.37714 D100 1.25977 0.00035 0.00000 0.02871 0.02841 1.28818 Item Value Threshold Converged? Maximum Force 0.004851 0.000015 NO RMS Force 0.001055 0.000010 NO Maximum Displacement 0.138575 0.000060 NO RMS Displacement 0.020808 0.000040 NO Predicted change in Energy=-1.394899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417131 -0.779258 -0.520372 2 6 0 -1.308992 -1.365838 0.329287 3 6 0 -1.309327 1.365534 0.329027 4 6 0 -2.417348 0.778521 -0.520483 5 1 0 -2.365309 -1.174128 -1.540999 6 1 0 -3.367759 -1.144268 -0.107997 7 1 0 -2.365717 1.173260 -1.541170 8 1 0 -3.368048 1.143324 -0.108086 9 1 0 -1.157446 2.440127 0.258468 10 1 0 -1.156869 -2.440412 0.258946 11 6 0 -0.898903 0.701304 1.480585 12 1 0 -0.371536 1.241586 2.262265 13 6 0 -0.898739 -0.701288 1.480724 14 1 0 -0.371246 -1.241291 2.262510 15 8 0 2.078549 0.000326 0.298550 16 6 0 1.496077 -1.141831 -0.262744 17 8 0 1.930601 -2.242992 -0.051565 18 6 0 1.495740 1.142168 -0.263046 19 8 0 1.929939 2.243510 -0.052142 20 6 0 0.338827 -0.696978 -1.069741 21 1 0 -0.069881 -1.343608 -1.834360 22 6 0 0.338626 0.696763 -1.069925 23 1 0 -0.070271 1.343077 -1.834710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514585 0.000000 3 C 2.559070 2.731371 0.000000 4 C 1.557779 2.559070 1.514583 0.000000 5 H 1.095577 2.156509 3.325956 2.203861 0.000000 6 H 1.098626 2.116325 3.275246 2.184158 1.749084 7 H 2.203859 3.326003 2.156518 1.095576 2.347388 8 H 2.184157 3.275195 2.116312 1.098627 2.903327 9 H 3.543703 3.809639 1.087565 2.225994 4.214244 10 H 2.225990 1.087566 3.809643 3.543706 2.510698 11 C 2.915632 2.401402 1.391307 2.513148 3.846761 12 H 4.001416 3.378444 2.152260 3.484746 4.927030 13 C 2.513161 1.391309 2.401403 2.915619 3.391934 14 H 3.484760 2.152261 3.378445 4.001403 4.295053 15 O 4.635679 3.652777 3.652728 4.635676 4.950875 16 C 3.938403 2.875602 3.808853 4.366815 4.067589 17 O 4.611406 3.377782 4.864508 5.315458 4.670731 18 C 4.366766 3.808867 2.875559 3.938371 4.680394 19 O 5.315391 4.864520 3.377718 4.611339 5.687364 20 C 2.811384 2.262733 2.987795 3.174159 2.786056 21 H 2.748570 2.493443 3.681837 3.426413 2.320296 22 C 3.174089 2.987769 2.262758 2.811399 3.321658 23 H 3.426301 3.681784 2.493496 2.748579 3.419033 6 7 8 9 10 6 H 0.000000 7 H 2.903276 0.000000 8 H 2.287592 1.749084 0.000000 9 H 4.227016 2.510690 2.588980 0.000000 10 H 2.588952 4.214304 4.226960 4.880539 0.000000 11 C 3.467705 3.391945 2.969164 2.141010 3.380729 12 H 4.504197 4.295060 3.821950 2.463607 4.264639 13 C 2.969229 3.846790 3.467621 3.380728 2.141011 14 H 3.822016 4.927063 4.504102 4.264638 2.463608 15 O 5.580112 4.950944 5.580073 4.052888 4.052987 16 C 4.866297 4.680541 5.376389 4.488125 2.999432 17 O 5.411377 5.687534 6.288562 5.618163 3.109319 18 C 5.376379 4.067605 4.866255 2.999344 4.488172 19 O 6.288543 4.670685 5.411304 3.109194 5.618211 20 C 3.855360 3.321836 4.248813 3.720806 2.653692 21 H 3.727742 3.419275 4.476913 4.458629 2.601240 22 C 4.248764 2.786143 3.855384 2.653710 3.720789 23 H 4.476813 2.320361 3.727796 2.601319 4.458574 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 C 1.402591 2.159515 0.000000 14 H 2.159515 2.482877 1.086758 0.000000 15 O 3.279298 3.376362 3.279336 3.376425 0.000000 16 C 3.488878 3.942629 2.994813 3.142243 1.399588 17 O 4.361474 4.774508 3.567903 3.414212 2.275290 18 C 2.994816 3.142260 3.488924 3.942708 1.399593 19 O 3.567913 3.414253 4.361529 4.774611 2.275290 20 C 3.160907 3.919810 2.834866 3.450272 2.320579 21 H 3.982186 4.853510 3.476976 4.109213 3.312283 22 C 2.834890 3.450312 3.160923 3.919834 2.320578 23 H 3.477023 4.109290 3.982197 4.853530 3.312281 16 17 18 19 20 16 C 0.000000 17 O 1.202483 0.000000 18 C 2.283999 3.419523 0.000000 19 O 3.419521 4.486502 1.202483 0.000000 20 C 1.479312 2.441431 2.317685 3.494799 0.000000 21 H 2.227760 2.826514 3.331558 4.476941 1.081580 22 C 2.317684 3.494797 1.479308 2.441432 1.393741 23 H 3.331559 4.476940 2.227752 2.826512 2.216837 21 22 23 21 H 0.000000 22 C 2.216834 0.000000 23 H 2.686685 1.081580 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 -2.394010 -0.778873 -0.583176 2 6 0 -1.311953 -1.365702 0.299294 3 6 0 -1.311939 1.365670 0.299376 4 6 0 -2.394030 0.778906 -0.583092 5 1 0 -2.311619 -1.173623 -1.601838 6 1 0 -3.356636 -1.143813 -0.199574 7 1 0 -2.311729 1.173765 -1.601719 8 1 0 -3.356637 1.143779 -0.199378 9 1 0 -1.157875 2.440252 0.233546 10 1 0 -1.157921 -2.440287 0.233413 11 6 0 -0.936356 0.701243 1.462651 12 1 0 -0.432628 1.241359 2.259881 13 6 0 -0.936372 -0.701348 1.462614 14 1 0 -0.432655 -1.241518 2.259815 15 8 0 2.075154 0.000030 0.370450 16 6 0 1.509653 -1.141982 -0.208226 17 8 0 1.937504 -2.243225 0.015762 18 6 0 1.509610 1.142017 -0.208244 19 8 0 1.937420 2.243277 0.015743 20 6 0 0.377209 -0.696880 -1.049546 21 1 0 -0.008440 -1.343361 -1.826174 22 6 0 0.377188 0.696862 -1.049556 23 1 0 -0.008484 1.343324 -1.826189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242916 0.8478696 0.6465091 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 813.4767359791 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= 0.999994 -0.000030 0.003592 0.000049 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.683362828 A.U. after 14 cycles NFock= 14 Conv=0.79D-09 -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 -0.000501671 -0.000335982 -0.000148355 2 6 0.000522895 0.000147028 -0.000160663 3 6 0.000523327 -0.000148609 -0.000161787 4 6 -0.000503796 0.000336158 -0.000148559 5 1 -0.000338171 0.000042749 0.000263704 6 1 0.000345250 0.000200024 -0.000114017 7 1 -0.000337186 -0.000042597 0.000263984 8 1 0.000344926 -0.000200294 -0.000114490 9 1 -0.000120884 -0.000035863 0.000049316 10 1 -0.000120482 0.000036725 0.000049487 11 6 -0.000116425 0.000235640 0.000446473 12 1 -0.000020533 -0.000048995 -0.000040786 13 6 -0.000116795 -0.000234894 0.000445244 14 1 -0.000021066 0.000048736 -0.000040649 15 8 0.000483380 0.000000139 0.000285950 16 6 0.000198258 -0.000975441 0.000494587 17 8 -0.000449666 0.001130165 -0.000422826 18 6 0.000199402 0.000975176 0.000496524 19 8 -0.000449342 -0.001130563 -0.000423584 20 6 -0.000264490 -0.000792251 -0.000233799 21 1 0.000504047 0.000093747 -0.000276142 22 6 -0.000263596 0.000792957 -0.000233833 23 1 0.000502617 -0.000093756 -0.000275780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130563 RMS 0.000399320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271833 RMS 0.000169089 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 --- -0.02733 0.00063 0.00167 0.00539 0.00648 Eigenvalues --- 0.00972 0.00990 0.01415 0.01416 0.01491 Eigenvalues --- 0.01505 0.01684 0.02001 0.02160 0.02640 Eigenvalues --- 0.02871 0.02882 0.03231 0.03681 0.03814 Eigenvalues --- 0.03888 0.04030 0.04132 0.04432 0.04570 Eigenvalues --- 0.05128 0.05737 0.06044 0.06962 0.07279 Eigenvalues --- 0.07882 0.09206 0.10666 0.11566 0.11903 Eigenvalues --- 0.12464 0.13133 0.15138 0.16606 0.22671 Eigenvalues --- 0.22987 0.23272 0.24383 0.25508 0.25700 Eigenvalues --- 0.26208 0.27739 0.28351 0.28939 0.29220 Eigenvalues --- 0.31378 0.32592 0.32716 0.32918 0.33056 Eigenvalues --- 0.33354 0.33432 0.34066 0.40288 0.41585 Eigenvalues --- 0.43838 0.80565 0.82147 Eigenvectors required to have negative eigenvalues: R7 R11 D47 D22 D2 1 -0.52004 -0.52000 0.14729 -0.14728 0.14013 D40 D96 D94 D46 D23 1 -0.14013 0.13907 -0.13905 0.13870 -0.13869 RFO step: Lambda0=2.151148890D-06 Lambda=-6.32040148D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512348 RMS(Int)= 0.00002680 Iteration 2 RMS(Cart)= 0.00002665 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86215 0.00020 0.00000 0.00043 0.00041 2.86256 R2 2.94378 0.00008 0.00000 0.00080 0.00081 2.94458 R3 2.07034 -0.00018 0.00000 -0.00097 -0.00098 2.06936 R4 2.07610 -0.00041 0.00000 -0.00128 -0.00128 2.07482 R5 2.05520 -0.00006 0.00000 -0.00013 -0.00013 2.05507 R6 2.62919 0.00026 0.00000 -0.00036 -0.00036 2.62883 R7 4.27595 0.00007 0.00000 0.01255 0.01255 4.28850 R8 2.86215 0.00020 0.00000 0.00044 0.00041 2.86256 R9 2.05520 -0.00006 0.00000 -0.00013 -0.00013 2.05507 R10 2.62919 0.00026 0.00000 -0.00035 -0.00035 2.62884 R11 4.27599 0.00007 0.00000 0.01251 0.01252 4.28851 R12 2.07034 -0.00018 0.00000 -0.00097 -0.00098 2.06936 R13 2.07610 -0.00041 0.00000 -0.00129 -0.00129 2.07482 R14 4.38472 0.00028 0.00000 0.04813 0.04815 4.43287 R15 4.38485 0.00028 0.00000 0.04800 0.04802 4.43286 R16 2.05367 -0.00006 0.00000 -0.00017 -0.00017 2.05350 R17 2.65051 0.00011 0.00000 0.00168 0.00168 2.65219 R18 2.05367 -0.00006 0.00000 -0.00017 -0.00017 2.05350 R19 2.64484 0.00025 0.00000 0.00117 0.00117 2.64601 R20 2.64485 0.00025 0.00000 0.00116 0.00116 2.64601 R21 2.27236 -0.00127 0.00000 -0.00162 -0.00162 2.27075 R22 2.79549 0.00003 0.00000 0.00044 0.00044 2.79593 R23 2.27236 -0.00127 0.00000 -0.00162 -0.00162 2.27075 R24 2.79549 0.00003 0.00000 0.00045 0.00045 2.79594 R25 2.04389 -0.00002 0.00000 0.00007 0.00008 2.04397 R26 2.63379 0.00034 0.00000 -0.00007 -0.00008 2.63371 R27 2.04389 -0.00002 0.00000 0.00007 0.00008 2.04397 A1 1.96864 -0.00002 0.00000 -0.00013 -0.00013 1.96851 A2 1.92667 0.00005 0.00000 0.00224 0.00220 1.92888 A3 1.86904 0.00000 0.00000 -0.00160 -0.00160 1.86744 A4 1.93945 0.00000 0.00000 0.00162 0.00165 1.94110 A5 1.90938 -0.00002 0.00000 -0.00158 -0.00158 1.90780 A6 1.84508 0.00000 0.00000 -0.00079 -0.00079 1.84430 A7 2.03612 -0.00002 0.00000 -0.00045 -0.00046 2.03566 A8 2.08865 0.00001 0.00000 -0.00110 -0.00110 2.08756 A9 1.64234 -0.00005 0.00000 0.00323 0.00323 1.64557 A10 2.07627 -0.00005 0.00000 0.00023 0.00023 2.07650 A11 1.72158 0.00001 0.00000 -0.00021 -0.00021 1.72137 A12 1.72720 0.00017 0.00000 0.00008 0.00008 1.72728 A13 2.03614 -0.00002 0.00000 -0.00046 -0.00047 2.03566 A14 2.08864 0.00001 0.00000 -0.00109 -0.00108 2.08756 A15 1.64234 -0.00005 0.00000 0.00323 0.00323 1.64556 A16 2.07627 -0.00005 0.00000 0.00023 0.00023 2.07650 A17 1.72158 0.00001 0.00000 -0.00021 -0.00020 1.72137 A18 1.72720 0.00017 0.00000 0.00007 0.00008 1.72728 A19 1.96864 -0.00002 0.00000 -0.00013 -0.00013 1.96851 A20 1.93945 0.00000 0.00000 0.00163 0.00165 1.94110 A21 1.90938 -0.00002 0.00000 -0.00158 -0.00158 1.90779 A22 1.92669 0.00005 0.00000 0.00222 0.00219 1.92888 A23 1.86902 0.00000 0.00000 -0.00158 -0.00158 1.86745 A24 1.84508 0.00000 0.00000 -0.00079 -0.00079 1.84429 A25 1.76288 0.00005 0.00000 -0.00341 -0.00342 1.75946 A26 1.76282 0.00005 0.00000 -0.00335 -0.00336 1.75947 A27 2.09571 0.00004 0.00000 0.00040 0.00040 2.09611 A28 2.06864 -0.00005 0.00000 -0.00019 -0.00020 2.06844 A29 2.09096 0.00000 0.00000 -0.00056 -0.00055 2.09041 A30 2.06863 -0.00005 0.00000 -0.00019 -0.00019 2.06844 A31 2.09571 0.00004 0.00000 0.00040 0.00040 2.09611 A32 2.09096 0.00000 0.00000 -0.00055 -0.00055 2.09041 A33 1.90875 -0.00027 0.00000 -0.00159 -0.00159 1.90716 A34 2.12526 0.00003 0.00000 0.00050 0.00049 2.12575 A35 1.87438 0.00021 0.00000 0.00082 0.00082 1.87520 A36 2.28348 -0.00024 0.00000 -0.00127 -0.00127 2.28221 A37 2.12525 0.00003 0.00000 0.00050 0.00050 2.12575 A38 1.87438 0.00021 0.00000 0.00082 0.00082 1.87520 A39 2.28349 -0.00024 0.00000 -0.00127 -0.00128 2.28221 A40 1.71481 -0.00005 0.00000 -0.00680 -0.00682 1.70798 A41 1.55598 0.00014 0.00000 0.00883 0.00885 1.56483 A42 1.87085 -0.00003 0.00000 -0.00084 -0.00084 1.87001 A43 2.09611 0.00007 0.00000 -0.00083 -0.00080 2.09531 A44 1.87643 -0.00007 0.00000 -0.00014 -0.00013 1.87630 A45 2.21144 -0.00003 0.00000 -0.00026 -0.00030 2.21114 A46 1.81397 -0.00013 0.00000 -0.01068 -0.01068 1.80329 A47 1.71475 -0.00005 0.00000 -0.00675 -0.00678 1.70798 A48 1.87086 -0.00003 0.00000 -0.00085 -0.00085 1.87001 A49 1.55601 0.00014 0.00000 0.00881 0.00883 1.56484 A50 1.87644 -0.00007 0.00000 -0.00014 -0.00014 1.87630 A51 2.09610 0.00007 0.00000 -0.00082 -0.00079 2.09531 A52 2.21144 -0.00003 0.00000 -0.00027 -0.00030 2.21114 A53 1.81400 -0.00013 0.00000 -0.01071 -0.01071 1.80329 D1 -2.98836 -0.00004 0.00000 -0.00077 -0.00077 -2.98912 D2 0.58158 0.00011 0.00000 0.00243 0.00242 0.58401 D3 -1.21161 -0.00006 0.00000 0.00062 0.00062 -1.21099 D4 -0.80712 -0.00002 0.00000 0.00301 0.00302 -0.80410 D5 2.76282 0.00013 0.00000 0.00620 0.00621 2.76903 D6 0.96963 -0.00004 0.00000 0.00439 0.00440 0.97404 D7 1.19336 0.00000 0.00000 0.00233 0.00233 1.19569 D8 -1.51989 0.00015 0.00000 0.00553 0.00552 -1.51437 D9 2.97011 -0.00002 0.00000 0.00372 0.00372 2.97382 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 2.17434 0.00005 0.00000 0.00405 0.00403 2.17837 D12 -2.07812 0.00003 0.00000 0.00308 0.00307 -2.07505 D13 -2.17421 -0.00005 0.00000 -0.00419 -0.00417 -2.17837 D14 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D15 2.03080 -0.00002 0.00000 -0.00105 -0.00103 2.02977 D16 2.07825 -0.00003 0.00000 -0.00322 -0.00321 2.07504 D17 -2.03065 0.00002 0.00000 0.00089 0.00087 -2.02977 D18 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D19 -0.62219 0.00000 0.00000 -0.00354 -0.00354 -0.62574 D20 1.57558 0.00001 0.00000 -0.00083 -0.00084 1.57474 D21 -2.63775 -0.00002 0.00000 -0.00232 -0.00232 -2.64007 D22 -0.61437 -0.00010 0.00000 -0.00252 -0.00252 -0.61689 D23 2.77915 -0.00007 0.00000 -0.00092 -0.00092 2.77823 D24 2.96536 0.00004 0.00000 0.00092 0.00092 2.96629 D25 0.07570 0.00008 0.00000 0.00252 0.00252 0.07822 D26 1.13043 -0.00006 0.00000 0.00105 0.00105 1.13148 D27 -1.75924 -0.00002 0.00000 0.00265 0.00265 -1.75658 D28 3.07006 -0.00006 0.00000 -0.00387 -0.00386 3.06620 D29 -1.11337 0.00003 0.00000 -0.00377 -0.00375 -1.11713 D30 1.12763 0.00004 0.00000 -0.00085 -0.00085 1.12678 D31 -1.15766 -0.00009 0.00000 -0.00370 -0.00369 -1.16135 D32 0.94210 0.00000 0.00000 -0.00359 -0.00358 0.93851 D33 -3.10009 0.00001 0.00000 -0.00067 -0.00068 -3.10076 D34 0.95974 -0.00009 0.00000 -0.00349 -0.00348 0.95626 D35 3.05950 0.00000 0.00000 -0.00338 -0.00338 3.05612 D36 -0.98269 0.00001 0.00000 -0.00047 -0.00047 -0.98316 D37 2.98827 0.00004 0.00000 0.00086 0.00086 2.98913 D38 0.80702 0.00002 0.00000 -0.00291 -0.00292 0.80410 D39 -1.19345 0.00000 0.00000 -0.00223 -0.00223 -1.19569 D40 -0.58167 -0.00011 0.00000 -0.00234 -0.00233 -0.58400 D41 -2.76292 -0.00013 0.00000 -0.00610 -0.00611 -2.76903 D42 1.51980 -0.00015 0.00000 -0.00543 -0.00543 1.51437 D43 1.21152 0.00006 0.00000 -0.00053 -0.00053 1.21099 D44 -0.96973 0.00004 0.00000 -0.00429 -0.00431 -0.97404 D45 -2.97020 0.00002 0.00000 -0.00362 -0.00362 -2.97382 D46 -2.77913 0.00007 0.00000 0.00089 0.00089 -2.77824 D47 0.61437 0.00010 0.00000 0.00252 0.00251 0.61689 D48 -0.07567 -0.00008 0.00000 -0.00255 -0.00256 -0.07823 D49 -2.96535 -0.00004 0.00000 -0.00093 -0.00094 -2.96629 D50 1.75926 0.00002 0.00000 -0.00268 -0.00268 1.75658 D51 -1.13042 0.00006 0.00000 -0.00106 -0.00106 -1.13148 D52 -3.07013 0.00006 0.00000 0.00393 0.00392 -3.06621 D53 -1.12772 -0.00004 0.00000 0.00092 0.00092 -1.12680 D54 1.11331 -0.00003 0.00000 0.00382 0.00381 1.11711 D55 1.15758 0.00009 0.00000 0.00377 0.00376 1.16133 D56 3.09999 -0.00001 0.00000 0.00076 0.00076 3.10075 D57 -0.94217 0.00000 0.00000 0.00365 0.00365 -0.93853 D58 -0.95983 0.00009 0.00000 0.00356 0.00355 -0.95627 D59 0.98259 -0.00001 0.00000 0.00055 0.00056 0.98314 D60 -3.05958 0.00000 0.00000 0.00345 0.00344 -3.05613 D61 -1.57547 -0.00001 0.00000 0.00074 0.00074 -1.57473 D62 0.62231 0.00000 0.00000 0.00343 0.00344 0.62575 D63 2.63786 0.00002 0.00000 0.00223 0.00223 2.64008 D64 -0.32729 0.00005 0.00000 0.00615 0.00613 -0.32116 D65 0.32712 -0.00005 0.00000 -0.00600 -0.00597 0.32114 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 2.89038 -0.00003 0.00000 -0.00147 -0.00147 2.88891 D68 -2.89037 0.00003 0.00000 0.00146 0.00146 -2.88891 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.99489 -0.00003 0.00000 -0.00541 -0.00542 2.98948 D71 -0.15784 0.00006 0.00000 -0.00117 -0.00117 -0.15901 D72 -2.99491 0.00003 0.00000 0.00542 0.00543 -2.98948 D73 0.15784 -0.00006 0.00000 0.00117 0.00118 0.15901 D74 -1.84249 0.00005 0.00000 0.00443 0.00443 -1.83806 D75 2.80310 -0.00009 0.00000 -0.00174 -0.00175 2.80135 D76 0.09543 -0.00002 0.00000 0.00081 0.00081 0.09624 D77 1.28658 0.00016 0.00000 0.00921 0.00921 1.29579 D78 -0.35101 0.00001 0.00000 0.00304 0.00303 -0.34798 D79 -3.05868 0.00008 0.00000 0.00558 0.00559 -3.05309 D80 1.84248 -0.00005 0.00000 -0.00443 -0.00442 1.83806 D81 -0.09543 0.00002 0.00000 -0.00081 -0.00081 -0.09624 D82 -2.80310 0.00009 0.00000 0.00175 0.00176 -2.80135 D83 -1.28658 -0.00016 0.00000 -0.00922 -0.00922 -1.29580 D84 3.05869 -0.00008 0.00000 -0.00560 -0.00561 3.05309 D85 0.35102 -0.00002 0.00000 -0.00305 -0.00304 0.34798 D86 0.64851 -0.00002 0.00000 -0.00557 -0.00551 0.64300 D87 2.37727 0.00000 0.00000 -0.00835 -0.00831 2.36896 D88 -1.28806 -0.00009 0.00000 -0.01143 -0.01140 -1.29945 D89 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00001 D90 1.82880 -0.00010 0.00000 -0.00803 -0.00805 1.82074 D91 -1.78372 -0.00014 0.00000 -0.01098 -0.01100 -1.79472 D92 -1.82874 0.00010 0.00000 0.00799 0.00801 -1.82073 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 2.67067 -0.00004 0.00000 -0.00295 -0.00294 2.66773 D95 1.78378 0.00014 0.00000 0.01093 0.01094 1.79472 D96 -2.67066 0.00004 0.00000 0.00294 0.00294 -2.66773 D97 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D98 -0.64843 0.00002 0.00000 0.00549 0.00544 -0.64299 D99 -2.37714 0.00000 0.00000 0.00823 0.00819 -2.36895 D100 1.28818 0.00009 0.00000 0.01133 0.01129 1.29947 Item Value Threshold Converged? Maximum Force 0.001272 0.000015 NO RMS Force 0.000169 0.000010 NO Maximum Displacement 0.025871 0.000060 NO RMS Displacement 0.005125 0.000040 NO Predicted change in Energy=-3.075780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420261 -0.779488 -0.518602 2 6 0 -1.309262 -1.365953 0.327778 3 6 0 -1.309622 1.365647 0.327503 4 6 0 -2.420467 0.778719 -0.518762 5 1 0 -2.375872 -1.175889 -1.538427 6 1 0 -3.368226 -1.142614 -0.100284 7 1 0 -2.376180 1.174924 -1.538668 8 1 0 -3.368529 1.141679 -0.100522 9 1 0 -1.158771 2.440307 0.256824 10 1 0 -1.158128 -2.440588 0.257314 11 6 0 -0.898729 0.701756 1.478863 12 1 0 -0.369777 1.241479 2.259728 13 6 0 -0.898545 -0.701723 1.479005 14 1 0 -0.369454 -1.241151 2.259980 15 8 0 2.072981 0.000298 0.308801 16 6 0 1.494857 -1.141698 -0.258824 17 8 0 1.929379 -2.242208 -0.049113 18 6 0 1.494553 1.142018 -0.259068 19 8 0 1.928784 2.242688 -0.049596 20 6 0 0.344048 -0.696931 -1.075447 21 1 0 -0.056223 -1.343303 -1.844789 22 6 0 0.343862 0.696769 -1.075596 23 1 0 -0.056580 1.342868 -1.845079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514801 0.000000 3 C 2.559496 2.731601 0.000000 4 C 1.558207 2.559497 1.514802 0.000000 5 H 1.095056 2.157894 3.328362 2.205040 0.000000 6 H 1.097947 2.114817 3.272954 2.182863 1.747607 7 H 2.205041 3.328362 2.157896 1.095057 2.350814 8 H 2.182862 3.272956 2.114820 1.097947 2.902424 9 H 3.543971 3.809895 1.087495 2.225823 4.216769 10 H 2.225821 1.087495 3.809895 3.543971 2.511384 11 C 2.915307 2.401865 1.391120 2.512392 3.848577 12 H 4.000990 3.378427 2.152260 3.484176 4.928902 13 C 2.512390 1.391119 2.401866 2.915309 3.392967 14 H 3.484174 2.152259 3.378429 4.000992 4.296263 15 O 4.634856 3.647818 3.647813 4.634855 4.958625 16 C 3.940411 2.873583 3.807317 4.368676 4.076899 17 O 4.612954 3.376191 4.863084 5.316740 4.678705 18 C 4.368675 3.807320 2.873583 3.940407 4.689312 19 O 5.316738 4.863090 3.376193 4.612949 5.695028 20 C 2.821046 2.269376 2.992846 3.182764 2.800307 21 H 2.768634 2.508121 3.691650 3.442524 2.345774 22 C 3.182760 2.992842 2.269383 2.821045 3.334369 23 H 3.442517 3.691643 2.508136 2.768635 3.437628 6 7 8 9 10 6 H 0.000000 7 H 2.902428 0.000000 8 H 2.284293 1.747606 0.000000 9 H 4.224517 2.511388 2.587888 0.000000 10 H 2.587885 4.216768 4.224519 4.880895 0.000000 11 C 3.463210 3.392970 2.964440 2.140926 3.381389 12 H 4.499362 4.296266 3.817493 2.464006 4.264830 13 C 2.964433 3.848579 3.463215 3.381390 2.140925 14 H 3.817485 4.928904 4.499367 4.264832 2.464006 15 O 5.574974 4.958622 5.574974 4.049762 4.049770 16 C 4.865667 4.689315 5.375072 4.487582 2.998640 17 O 5.410762 5.695034 6.286586 5.617491 3.109011 18 C 5.375070 4.076891 4.865666 2.998638 4.487586 19 O 6.286585 4.678693 5.410761 3.109009 5.617498 20 C 3.864008 3.334376 4.256078 3.725006 2.659535 21 H 3.748725 3.437642 4.493214 4.466329 2.614778 22 C 4.256074 2.800304 3.864009 2.659544 3.725001 23 H 4.493209 2.345770 3.748728 2.614802 4.466318 11 12 13 14 15 11 C 0.000000 12 H 1.086666 0.000000 13 C 1.403478 2.159898 0.000000 14 H 2.159899 2.482630 1.086666 0.000000 15 O 3.269886 3.363587 3.269890 3.363597 0.000000 16 C 3.485273 3.936940 2.990317 3.135270 1.400207 17 O 4.358879 4.770004 3.564462 3.408615 2.275424 18 C 2.990324 3.135276 3.485282 3.936956 1.400206 19 O 3.564475 3.408633 4.358894 4.770028 2.275424 20 C 3.166278 3.923057 2.840648 3.454032 2.321956 21 H 3.992336 4.860708 3.488371 4.117970 3.313114 22 C 2.840655 3.454038 3.166282 3.923063 2.321956 23 H 3.488385 4.117987 3.992341 4.860715 3.313114 16 17 18 19 20 16 C 0.000000 17 O 1.201628 0.000000 18 C 2.283715 3.418499 0.000000 19 O 3.418499 4.484895 1.201628 0.000000 20 C 1.479545 2.440187 2.317729 3.493582 0.000000 21 H 2.227506 2.824022 3.331102 4.474629 1.081620 22 C 2.317729 3.493582 1.479545 2.440188 1.393700 23 H 3.331100 4.474628 2.227507 2.824023 2.216668 21 22 23 21 H 0.000000 22 C 2.216669 0.000000 23 H 2.686171 1.081620 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 -2.397161 -0.779095 -0.580230 2 6 0 -1.311404 -1.365800 0.298138 3 6 0 -1.311399 1.365800 0.298157 4 6 0 -2.397158 0.779112 -0.580221 5 1 0 -2.323089 -1.175393 -1.598370 6 1 0 -3.356974 -1.142139 -0.189786 7 1 0 -2.323083 1.175421 -1.598357 8 1 0 -3.356971 1.142154 -0.189778 9 1 0 -1.158408 2.440448 0.232028 10 1 0 -1.158418 -2.440447 0.231994 11 6 0 -0.934357 0.701730 1.460940 12 1 0 -0.428341 1.241298 2.256965 13 6 0 -0.934360 -0.701749 1.460931 14 1 0 -0.428350 -1.241332 2.256950 15 8 0 2.070133 0.000000 0.377995 16 6 0 1.508665 -1.141857 -0.206381 17 8 0 1.936740 -2.242448 0.015795 18 6 0 1.508667 1.141858 -0.206380 19 8 0 1.936745 2.242447 0.015795 20 6 0 0.382229 -0.696849 -1.056181 21 1 0 0.004488 -1.343085 -1.836945 22 6 0 0.382229 0.696851 -1.056180 23 1 0 0.004491 1.343086 -1.836946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239333 0.8476483 0.6466343 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 813.3384625873 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 0.000005 0.000027 0.000005 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.683395233 A.U. after 13 cycles NFock= 13 Conv=0.55D-09 -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 -0.000024055 0.000068310 0.000016981 2 6 -0.000025467 0.000029079 0.000082778 3 6 -0.000025678 -0.000029532 0.000082905 4 6 -0.000023667 -0.000068127 0.000017019 5 1 -0.000018313 0.000020058 -0.000074983 6 1 -0.000036270 -0.000003170 0.000017317 7 1 -0.000018112 -0.000020342 -0.000074468 8 1 -0.000036337 0.000003287 0.000017670 9 1 0.000000179 -0.000003459 0.000011703 10 1 0.000000089 0.000003387 0.000011838 11 6 0.000042016 -0.000008392 0.000008005 12 1 -0.000004037 -0.000001541 -0.000000403 13 6 0.000042247 0.000008764 0.000008853 14 1 -0.000003907 0.000001691 -0.000000534 15 8 -0.000110098 -0.000000241 -0.000037715 16 6 -0.000051905 0.000190992 -0.000113744 17 8 0.000062097 -0.000128676 0.000080320 18 6 -0.000052110 -0.000191203 -0.000114562 19 8 0.000062035 0.000128927 0.000080503 20 6 0.000056796 0.000014134 0.000015818 21 1 0.000053681 -0.000010308 -0.000025912 22 6 0.000057495 -0.000014309 0.000016343 23 1 0.000053321 0.000010671 -0.000025734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191203 RMS 0.000058293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154755 RMS 0.000027226 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 --- -0.02751 0.00063 0.00167 0.00539 0.00586 Eigenvalues --- 0.00979 0.00990 0.01407 0.01415 0.01491 Eigenvalues --- 0.01505 0.01690 0.02001 0.02160 0.02640 Eigenvalues --- 0.02871 0.02875 0.03231 0.03684 0.03814 Eigenvalues --- 0.03893 0.04030 0.04130 0.04432 0.04570 Eigenvalues --- 0.05127 0.05737 0.06043 0.06965 0.07279 Eigenvalues --- 0.07883 0.09199 0.10665 0.11564 0.11902 Eigenvalues --- 0.12464 0.13132 0.15138 0.16606 0.22670 Eigenvalues --- 0.22992 0.23272 0.24382 0.25507 0.25693 Eigenvalues --- 0.26207 0.27738 0.28353 0.28940 0.29219 Eigenvalues --- 0.31375 0.32590 0.32713 0.32918 0.33055 Eigenvalues --- 0.33354 0.33431 0.34066 0.40288 0.41581 Eigenvalues --- 0.43838 0.80564 0.82146 Eigenvectors required to have negative eigenvalues: R7 R11 D47 D22 D40 1 -0.52208 -0.52203 0.14642 -0.14640 -0.13928 D2 D46 D23 D96 D94 1 0.13926 0.13820 -0.13819 0.13764 -0.13763 RFO step: Lambda0=1.585358472D-07 Lambda=-1.26849519D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072678 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86256 0.00005 0.00000 0.00019 0.00019 2.86274 R2 2.94458 -0.00008 0.00000 -0.00024 -0.00024 2.94434 R3 2.06936 0.00007 0.00000 0.00020 0.00020 2.06955 R4 2.07482 0.00004 0.00000 0.00013 0.00013 2.07495 R5 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R6 2.62883 0.00001 0.00000 0.00022 0.00022 2.62905 R7 4.28850 0.00005 0.00000 -0.00027 -0.00027 4.28823 R8 2.86256 0.00005 0.00000 0.00018 0.00018 2.86274 R9 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R10 2.62884 0.00001 0.00000 0.00022 0.00022 2.62905 R11 4.28851 0.00005 0.00000 -0.00027 -0.00027 4.28824 R12 2.06936 0.00007 0.00000 0.00019 0.00019 2.06955 R13 2.07482 0.00004 0.00000 0.00013 0.00013 2.07495 R14 4.43287 0.00004 0.00000 0.00568 0.00568 4.43855 R15 4.43286 0.00004 0.00000 0.00567 0.00567 4.43854 R16 2.05350 0.00000 0.00000 -0.00003 -0.00003 2.05347 R17 2.65219 -0.00003 0.00000 -0.00026 -0.00026 2.65193 R18 2.05350 0.00000 0.00000 -0.00003 -0.00003 2.05347 R19 2.64601 -0.00008 0.00000 -0.00033 -0.00033 2.64568 R20 2.64601 -0.00008 0.00000 -0.00033 -0.00033 2.64568 R21 2.27075 0.00015 0.00000 0.00025 0.00025 2.27100 R22 2.79593 -0.00006 0.00000 -0.00018 -0.00018 2.79576 R23 2.27075 0.00015 0.00000 0.00025 0.00025 2.27100 R24 2.79594 -0.00006 0.00000 -0.00018 -0.00018 2.79575 R25 2.04397 0.00001 0.00000 0.00006 0.00006 2.04402 R26 2.63371 -0.00002 0.00000 0.00033 0.00033 2.63405 R27 2.04397 0.00001 0.00000 0.00006 0.00006 2.04402 A1 1.96851 -0.00001 0.00000 -0.00012 -0.00012 1.96839 A2 1.92888 0.00001 0.00000 0.00028 0.00028 1.92915 A3 1.86744 0.00001 0.00000 0.00000 0.00000 1.86745 A4 1.94110 -0.00001 0.00000 -0.00026 -0.00026 1.94085 A5 1.90780 -0.00001 0.00000 0.00004 0.00004 1.90784 A6 1.84430 0.00001 0.00000 0.00007 0.00007 1.84437 A7 2.03566 0.00000 0.00000 -0.00004 -0.00004 2.03562 A8 2.08756 0.00002 0.00000 0.00001 0.00001 2.08757 A9 1.64557 -0.00001 0.00000 0.00063 0.00063 1.64620 A10 2.07650 -0.00002 0.00000 -0.00023 -0.00023 2.07627 A11 1.72137 -0.00001 0.00000 0.00008 0.00008 1.72145 A12 1.72728 0.00001 0.00000 -0.00007 -0.00007 1.72721 A13 2.03566 0.00000 0.00000 -0.00004 -0.00004 2.03562 A14 2.08756 0.00002 0.00000 0.00001 0.00001 2.08757 A15 1.64556 -0.00001 0.00000 0.00063 0.00063 1.64620 A16 2.07650 -0.00002 0.00000 -0.00023 -0.00023 2.07627 A17 1.72137 -0.00001 0.00000 0.00007 0.00007 1.72145 A18 1.72728 0.00001 0.00000 -0.00007 -0.00007 1.72721 A19 1.96851 -0.00001 0.00000 -0.00011 -0.00011 1.96839 A20 1.94110 -0.00001 0.00000 -0.00026 -0.00026 1.94085 A21 1.90779 -0.00001 0.00000 0.00004 0.00004 1.90784 A22 1.92888 0.00001 0.00000 0.00028 0.00028 1.92915 A23 1.86745 0.00001 0.00000 0.00000 0.00000 1.86745 A24 1.84429 0.00001 0.00000 0.00007 0.00007 1.84437 A25 1.75946 0.00000 0.00000 -0.00030 -0.00030 1.75916 A26 1.75947 0.00000 0.00000 -0.00030 -0.00030 1.75917 A27 2.09611 0.00001 0.00000 0.00002 0.00002 2.09613 A28 2.06844 -0.00001 0.00000 -0.00014 -0.00014 2.06830 A29 2.09041 0.00001 0.00000 0.00016 0.00016 2.09057 A30 2.06844 -0.00001 0.00000 -0.00014 -0.00014 2.06830 A31 2.09611 0.00001 0.00000 0.00002 0.00002 2.09613 A32 2.09041 0.00001 0.00000 0.00016 0.00016 2.09057 A33 1.90716 0.00004 0.00000 0.00019 0.00019 1.90735 A34 2.12575 -0.00004 0.00000 -0.00017 -0.00017 2.12558 A35 1.87520 -0.00002 0.00000 -0.00008 -0.00008 1.87512 A36 2.28221 0.00006 0.00000 0.00024 0.00024 2.28245 A37 2.12575 -0.00004 0.00000 -0.00017 -0.00017 2.12558 A38 1.87520 -0.00002 0.00000 -0.00008 -0.00008 1.87512 A39 2.28221 0.00006 0.00000 0.00024 0.00024 2.28245 A40 1.70798 -0.00002 0.00000 -0.00064 -0.00064 1.70734 A41 1.56483 0.00002 0.00000 0.00168 0.00168 1.56650 A42 1.87001 -0.00001 0.00000 -0.00011 -0.00011 1.86991 A43 2.09531 0.00000 0.00000 -0.00029 -0.00029 2.09502 A44 1.87630 0.00000 0.00000 -0.00009 -0.00009 1.87621 A45 2.21114 0.00000 0.00000 -0.00017 -0.00017 2.21097 A46 1.80329 0.00000 0.00000 -0.00185 -0.00185 1.80143 A47 1.70798 -0.00002 0.00000 -0.00063 -0.00063 1.70734 A48 1.87001 -0.00001 0.00000 -0.00011 -0.00011 1.86990 A49 1.56484 0.00002 0.00000 0.00167 0.00167 1.56650 A50 1.87630 0.00000 0.00000 -0.00009 -0.00009 1.87621 A51 2.09531 0.00000 0.00000 -0.00029 -0.00029 2.09502 A52 2.21114 0.00000 0.00000 -0.00017 -0.00017 2.21097 A53 1.80329 0.00000 0.00000 -0.00185 -0.00185 1.80143 D1 -2.98912 0.00000 0.00000 -0.00025 -0.00025 -2.98938 D2 0.58401 -0.00001 0.00000 0.00046 0.00046 0.58446 D3 -1.21099 -0.00002 0.00000 0.00015 0.00015 -1.21083 D4 -0.80410 -0.00001 0.00000 -0.00047 -0.00047 -0.80456 D5 2.76903 -0.00002 0.00000 0.00025 0.00025 2.76928 D6 0.97404 -0.00003 0.00000 -0.00006 -0.00006 0.97398 D7 1.19569 0.00000 0.00000 -0.00024 -0.00024 1.19545 D8 -1.51437 0.00000 0.00000 0.00047 0.00047 -1.51390 D9 2.97382 -0.00001 0.00000 0.00017 0.00017 2.97399 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.17837 0.00000 0.00000 0.00008 0.00008 2.17845 D12 -2.07505 0.00000 0.00000 0.00004 0.00004 -2.07501 D13 -2.17837 0.00000 0.00000 -0.00008 -0.00008 -2.17845 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.02977 0.00000 0.00000 -0.00004 -0.00004 2.02973 D16 2.07504 0.00000 0.00000 -0.00004 -0.00004 2.07500 D17 -2.02977 0.00000 0.00000 0.00004 0.00003 -2.02974 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.62574 0.00001 0.00000 0.00031 0.00031 -0.62543 D20 1.57474 0.00001 0.00000 0.00018 0.00018 1.57492 D21 -2.64007 0.00000 0.00000 0.00013 0.00013 -2.63994 D22 -0.61689 0.00001 0.00000 -0.00047 -0.00047 -0.61736 D23 2.77823 0.00000 0.00000 -0.00069 -0.00069 2.77754 D24 2.96629 0.00000 0.00000 0.00021 0.00021 2.96650 D25 0.07822 0.00000 0.00000 -0.00001 -0.00001 0.07821 D26 1.13148 0.00001 0.00000 0.00024 0.00024 1.13172 D27 -1.75658 0.00000 0.00000 0.00001 0.00001 -1.75657 D28 3.06620 0.00000 0.00000 -0.00045 -0.00045 3.06575 D29 -1.11713 0.00001 0.00000 -0.00053 -0.00053 -1.11765 D30 1.12678 0.00001 0.00000 -0.00008 -0.00008 1.12670 D31 -1.16135 0.00000 0.00000 -0.00035 -0.00035 -1.16170 D32 0.93851 0.00000 0.00000 -0.00043 -0.00043 0.93809 D33 -3.10076 0.00001 0.00000 0.00002 0.00002 -3.10075 D34 0.95626 -0.00002 0.00000 -0.00059 -0.00059 0.95567 D35 3.05612 -0.00001 0.00000 -0.00067 -0.00067 3.05545 D36 -0.98316 -0.00001 0.00000 -0.00023 -0.00023 -0.98338 D37 2.98913 0.00000 0.00000 0.00025 0.00025 2.98938 D38 0.80410 0.00001 0.00000 0.00047 0.00047 0.80456 D39 -1.19569 0.00000 0.00000 0.00024 0.00024 -1.19545 D40 -0.58400 0.00001 0.00000 -0.00045 -0.00045 -0.58446 D41 -2.76903 0.00002 0.00000 -0.00024 -0.00024 -2.76927 D42 1.51437 0.00000 0.00000 -0.00047 -0.00047 1.51390 D43 1.21099 0.00002 0.00000 -0.00015 -0.00015 1.21084 D44 -0.97404 0.00003 0.00000 0.00006 0.00006 -0.97398 D45 -2.97382 0.00001 0.00000 -0.00017 -0.00017 -2.97399 D46 -2.77824 0.00000 0.00000 0.00070 0.00070 -2.77754 D47 0.61689 -0.00001 0.00000 0.00047 0.00047 0.61736 D48 -0.07823 0.00000 0.00000 0.00002 0.00002 -0.07821 D49 -2.96629 0.00000 0.00000 -0.00021 -0.00021 -2.96650 D50 1.75658 0.00000 0.00000 -0.00001 -0.00001 1.75657 D51 -1.13148 -0.00001 0.00000 -0.00024 -0.00024 -1.13172 D52 -3.06621 0.00000 0.00000 0.00046 0.00046 -3.06575 D53 -1.12680 -0.00001 0.00000 0.00010 0.00010 -1.12670 D54 1.11711 -0.00001 0.00000 0.00054 0.00054 1.11765 D55 1.16133 0.00000 0.00000 0.00036 0.00036 1.16170 D56 3.10075 -0.00001 0.00000 0.00000 0.00000 3.10075 D57 -0.93853 0.00000 0.00000 0.00044 0.00044 -0.93809 D58 -0.95627 0.00002 0.00000 0.00060 0.00060 -0.95567 D59 0.98314 0.00001 0.00000 0.00024 0.00024 0.98338 D60 -3.05613 0.00001 0.00000 0.00068 0.00068 -3.05545 D61 -1.57473 -0.00001 0.00000 -0.00019 -0.00019 -1.57491 D62 0.62575 -0.00001 0.00000 -0.00032 -0.00032 0.62543 D63 2.64008 0.00000 0.00000 -0.00014 -0.00014 2.63994 D64 -0.32116 -0.00001 0.00000 0.00045 0.00045 -0.32071 D65 0.32114 0.00001 0.00000 -0.00043 -0.00043 0.32071 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.88891 0.00001 0.00000 0.00020 0.00020 2.88912 D68 -2.88891 -0.00001 0.00000 -0.00021 -0.00021 -2.88912 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.98948 0.00001 0.00000 0.00011 0.00011 2.98958 D71 -0.15901 -0.00002 0.00000 -0.00072 -0.00072 -0.15973 D72 -2.98948 -0.00001 0.00000 -0.00011 -0.00011 -2.98958 D73 0.15901 0.00002 0.00000 0.00071 0.00071 0.15973 D74 -1.83806 0.00003 0.00000 0.00080 0.00080 -1.83726 D75 2.80135 0.00001 0.00000 -0.00073 -0.00073 2.80062 D76 0.09624 0.00001 0.00000 0.00042 0.00042 0.09666 D77 1.29579 -0.00001 0.00000 -0.00012 -0.00012 1.29567 D78 -0.34798 -0.00002 0.00000 -0.00165 -0.00165 -0.34964 D79 -3.05309 -0.00002 0.00000 -0.00051 -0.00051 -3.05360 D80 1.83806 -0.00003 0.00000 -0.00080 -0.00080 1.83726 D81 -0.09624 -0.00001 0.00000 -0.00041 -0.00041 -0.09666 D82 -2.80135 -0.00001 0.00000 0.00072 0.00072 -2.80062 D83 -1.29580 0.00001 0.00000 0.00013 0.00013 -1.29567 D84 3.05309 0.00003 0.00000 0.00051 0.00051 3.05360 D85 0.34798 0.00002 0.00000 0.00165 0.00165 0.34963 D86 0.64300 0.00001 0.00000 -0.00047 -0.00047 0.64253 D87 2.36896 0.00000 0.00000 -0.00026 -0.00026 2.36870 D88 -1.29945 0.00000 0.00000 -0.00162 -0.00162 -1.30108 D89 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D90 1.82074 -0.00002 0.00000 -0.00080 -0.00080 1.81995 D91 -1.79472 -0.00002 0.00000 -0.00206 -0.00206 -1.79678 D92 -1.82073 0.00002 0.00000 0.00079 0.00079 -1.81995 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 2.66773 0.00000 0.00000 -0.00127 -0.00127 2.66646 D95 1.79472 0.00002 0.00000 0.00206 0.00206 1.79679 D96 -2.66773 0.00000 0.00000 0.00127 0.00127 -2.66645 D97 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -0.64299 -0.00001 0.00000 0.00046 0.00046 -0.64253 D99 -2.36895 0.00000 0.00000 0.00025 0.00025 -2.36870 D100 1.29947 0.00000 0.00000 0.00160 0.00160 1.30107 Item Value Threshold Converged? Maximum Force 0.000155 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.003101 0.000060 NO RMS Displacement 0.000727 0.000040 NO Predicted change in Energy=-5.549783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420684 -0.779426 -0.518352 2 6 0 -1.308977 -1.365766 0.327363 3 6 0 -1.309341 1.365460 0.327085 4 6 0 -2.420890 0.778652 -0.518513 5 1 0 -2.377066 -1.175604 -1.538408 6 1 0 -3.368391 -1.142617 -0.099322 7 1 0 -2.377372 1.174631 -1.538651 8 1 0 -3.368694 1.141680 -0.099563 9 1 0 -1.158637 2.440143 0.256529 10 1 0 -1.157989 -2.440423 0.257028 11 6 0 -0.898047 0.701689 1.478509 12 1 0 -0.369086 1.241562 2.259245 13 6 0 -0.897860 -0.701650 1.478652 14 1 0 -0.368755 -1.241222 2.259498 15 8 0 2.071516 0.000292 0.309845 16 6 0 1.494366 -1.141638 -0.258473 17 8 0 1.928786 -2.242154 -0.047829 18 6 0 1.494065 1.141952 -0.258711 19 8 0 1.928196 2.242627 -0.048296 20 6 0 0.344203 -0.697018 -1.075913 21 1 0 -0.054584 -1.343255 -1.846183 22 6 0 0.344020 0.696859 -1.076059 23 1 0 -0.054939 1.342832 -1.846461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514899 0.000000 3 C 2.559371 2.731226 0.000000 4 C 1.558078 2.559372 1.514899 0.000000 5 H 1.095160 2.158258 3.328229 2.204818 0.000000 6 H 1.098017 2.114956 3.272913 2.182832 1.747793 7 H 2.204818 3.328226 2.158257 1.095159 2.350235 8 H 2.182832 3.272917 2.114957 1.098018 2.902311 9 H 3.543843 3.809536 1.087489 2.225876 4.216634 10 H 2.225876 1.087489 3.809536 3.543843 2.511873 11 C 2.915403 2.401743 1.391234 2.512582 3.848833 12 H 4.001060 3.378419 2.152365 3.484268 4.929183 13 C 2.512582 1.391235 2.401743 2.915404 3.393426 14 H 3.484267 2.152365 3.378419 4.001061 4.296709 15 O 4.633975 3.646115 3.646118 4.633975 4.958695 16 C 3.940349 2.872660 3.806468 4.368565 4.077668 17 O 4.612901 3.375195 4.862193 5.316624 4.679714 18 C 4.368566 3.806466 2.872664 3.940350 4.689814 19 O 5.316626 4.862192 3.375201 4.612903 5.695614 20 C 2.821748 2.269232 2.992729 3.183399 2.801473 21 H 2.771185 2.509644 3.692512 3.444503 2.348778 22 C 3.183400 2.992727 2.269238 2.821750 3.335295 23 H 3.444503 3.692509 2.509649 2.771185 3.439432 6 7 8 9 10 6 H 0.000000 7 H 2.902313 0.000000 8 H 2.284297 1.747793 0.000000 9 H 4.224431 2.511873 2.587887 0.000000 10 H 2.587888 4.216630 4.224434 4.880566 0.000000 11 C 3.463180 3.393425 2.964457 2.140880 3.381191 12 H 4.499220 4.296708 3.817277 2.463911 4.264768 13 C 2.964453 3.848831 3.463185 3.381191 2.140880 14 H 3.817273 4.929181 4.499225 4.264768 2.463911 15 O 5.573710 4.958691 5.573712 4.048408 4.048405 16 C 4.865361 4.689810 5.374770 4.486960 2.997928 17 O 5.410335 5.695610 6.286200 5.616826 3.108123 18 C 5.374769 4.077664 4.865363 2.997933 4.486958 19 O 6.286200 4.679710 5.410338 3.108130 5.616824 20 C 3.864665 3.335291 4.256721 3.725012 2.659469 21 H 3.751412 3.439429 4.495432 4.467039 2.616252 22 C 4.256721 2.801469 3.864668 2.659475 3.725008 23 H 4.495432 2.348773 3.751412 2.616259 4.467035 11 12 13 14 15 11 C 0.000000 12 H 1.086651 0.000000 13 C 1.403339 2.159860 0.000000 14 H 2.159860 2.482783 1.086651 0.000000 15 O 3.267420 3.361167 3.267418 3.361164 0.000000 16 C 3.484049 3.935860 2.988970 3.133898 1.400033 17 O 4.357397 4.768551 3.562756 3.406512 2.275273 18 C 2.988974 3.133904 3.484050 3.935860 1.400033 19 O 3.562762 3.406520 4.357399 4.768553 2.275274 20 C 3.166171 3.923028 2.840519 3.453902 2.321676 21 H 3.993344 4.861556 3.489599 4.118948 3.312684 22 C 2.840522 3.453906 3.166171 3.923028 2.321676 23 H 3.489602 4.118952 3.993344 4.861555 3.312685 16 17 18 19 20 16 C 0.000000 17 O 1.201760 0.000000 18 C 2.283590 3.418425 0.000000 19 O 3.418425 4.484781 1.201760 0.000000 20 C 1.479450 2.440350 2.317718 3.493786 0.000000 21 H 2.227267 2.824155 3.330861 4.474635 1.081651 22 C 2.317718 3.493786 1.479449 2.440350 1.393877 23 H 3.330862 4.474636 2.227267 2.824155 2.216764 21 22 23 21 H 0.000000 22 C 2.216764 0.000000 23 H 2.686087 1.081651 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 -2.397619 -0.779038 -0.579315 2 6 0 -1.310816 -1.365613 0.298015 3 6 0 -1.310819 1.365613 0.298021 4 6 0 -2.397619 0.779040 -0.579314 5 1 0 -2.324682 -1.175116 -1.597733 6 1 0 -3.357052 -1.142148 -0.187803 7 1 0 -2.324677 1.175119 -1.597732 8 1 0 -3.357054 1.142150 -0.187806 9 1 0 -1.158006 2.440284 0.231952 10 1 0 -1.158002 -2.440283 0.231944 11 6 0 -0.932954 0.701668 1.460745 12 1 0 -0.426637 1.241389 2.256455 13 6 0 -0.932953 -0.701671 1.460743 14 1 0 -0.426635 -1.241394 2.256450 15 8 0 2.068955 0.000000 0.378047 16 6 0 1.508271 -1.141795 -0.206787 17 8 0 1.936300 -2.242391 0.016167 18 6 0 1.508272 1.141795 -0.206787 19 8 0 1.936303 2.242390 0.016166 20 6 0 0.382194 -0.696938 -1.056977 21 1 0 0.005681 -1.343042 -1.838486 22 6 0 0.382195 0.696939 -1.056978 23 1 0 0.005682 1.343044 -1.838485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239996 0.8479198 0.6468210 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 813.3890223027 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 0.000001 -0.000111 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395764 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -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 -0.000011612 0.000010115 -0.000005894 2 6 -0.000011136 -0.000001107 0.000020300 3 6 -0.000011135 0.000001063 0.000020228 4 6 -0.000011545 -0.000010109 -0.000005756 5 1 0.000001928 0.000008551 0.000005680 6 1 0.000006670 -0.000000157 -0.000001581 7 1 0.000001863 -0.000008490 0.000005565 8 1 0.000006729 0.000000114 -0.000001604 9 1 0.000001921 0.000001298 -0.000000600 10 1 0.000001899 -0.000001307 -0.000000583 11 6 0.000003566 0.000009173 -0.000015358 12 1 0.000003539 0.000001144 0.000000423 13 6 0.000003571 -0.000009142 -0.000015404 14 1 0.000003535 -0.000001146 0.000000438 15 8 0.000028569 0.000000061 0.000002296 16 6 -0.000005738 -0.000039361 0.000017152 17 8 -0.000009033 0.000033405 -0.000010844 18 6 -0.000005666 0.000039369 0.000017264 19 8 -0.000009058 -0.000033466 -0.000010853 20 6 0.000011846 0.000010822 -0.000014191 21 1 -0.000006242 -0.000002006 0.000003717 22 6 0.000011770 -0.000010780 -0.000014153 23 1 -0.000006243 0.000001956 0.000003756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039369 RMS 0.000012551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035615 RMS 0.000004987 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 --- -0.02701 0.00063 0.00167 0.00539 0.00547 Eigenvalues --- 0.00968 0.00990 0.01394 0.01415 0.01491 Eigenvalues --- 0.01504 0.01669 0.02001 0.02160 0.02640 Eigenvalues --- 0.02871 0.02876 0.03231 0.03697 0.03814 Eigenvalues --- 0.03924 0.04030 0.04132 0.04432 0.04570 Eigenvalues --- 0.05131 0.05737 0.06043 0.06957 0.07279 Eigenvalues --- 0.07882 0.09206 0.10665 0.11564 0.11902 Eigenvalues --- 0.12464 0.13132 0.15138 0.16606 0.22666 Eigenvalues --- 0.22992 0.23272 0.24382 0.25507 0.25683 Eigenvalues --- 0.26207 0.27738 0.28357 0.28951 0.29219 Eigenvalues --- 0.31391 0.32590 0.32712 0.32918 0.33055 Eigenvalues --- 0.33354 0.33431 0.34062 0.40288 0.41585 Eigenvalues --- 0.43835 0.80564 0.82167 Eigenvectors required to have negative eigenvalues: R7 R11 D47 D22 D40 1 -0.52558 -0.52553 0.14575 -0.14573 -0.13867 D2 D46 D23 D96 D94 1 0.13862 0.13627 -0.13626 0.13386 -0.13385 RFO step: Lambda0=1.005127108D-08 Lambda=-1.98541816D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005816 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86274 0.00000 0.00000 0.00003 0.00003 2.86277 R2 2.94434 -0.00001 0.00000 -0.00006 -0.00006 2.94428 R3 2.06955 -0.00001 0.00000 -0.00003 -0.00003 2.06952 R4 2.07495 -0.00001 0.00000 -0.00003 -0.00003 2.07492 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.62905 -0.00001 0.00000 0.00002 0.00002 2.62908 R7 4.28823 0.00000 0.00000 -0.00037 -0.00037 4.28786 R8 2.86274 0.00000 0.00000 0.00003 0.00003 2.86277 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.62905 -0.00001 0.00000 0.00003 0.00003 2.62908 R11 4.28824 0.00000 0.00000 -0.00038 -0.00038 4.28786 R12 2.06955 -0.00001 0.00000 -0.00003 -0.00003 2.06952 R13 2.07495 -0.00001 0.00000 -0.00003 -0.00003 2.07492 R14 4.43855 0.00000 0.00000 -0.00021 -0.00021 4.43834 R15 4.43854 0.00000 0.00000 -0.00019 -0.00019 4.43834 R16 2.05347 0.00000 0.00000 0.00001 0.00001 2.05348 R17 2.65193 0.00001 0.00000 -0.00003 -0.00003 2.65189 R18 2.05347 0.00000 0.00000 0.00001 0.00001 2.05348 R19 2.64568 0.00001 0.00000 0.00005 0.00005 2.64573 R20 2.64568 0.00001 0.00000 0.00005 0.00005 2.64573 R21 2.27100 -0.00004 0.00000 -0.00005 -0.00005 2.27095 R22 2.79576 0.00001 0.00000 0.00003 0.00003 2.79578 R23 2.27100 -0.00004 0.00000 -0.00005 -0.00005 2.27095 R24 2.79575 0.00001 0.00000 0.00003 0.00003 2.79578 R25 2.04402 0.00000 0.00000 0.00000 0.00000 2.04403 R26 2.63405 -0.00001 0.00000 0.00004 0.00004 2.63409 R27 2.04402 0.00000 0.00000 0.00000 0.00000 2.04403 A1 1.96839 0.00000 0.00000 -0.00001 -0.00001 1.96839 A2 1.92915 0.00000 0.00000 -0.00002 -0.00002 1.92913 A3 1.86745 0.00000 0.00000 0.00001 0.00001 1.86746 A4 1.94085 0.00000 0.00000 -0.00006 -0.00006 1.94079 A5 1.90784 0.00000 0.00000 0.00006 0.00006 1.90789 A6 1.84437 0.00000 0.00000 0.00003 0.00003 1.84439 A7 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 A8 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A9 1.64620 0.00000 0.00000 0.00005 0.00005 1.64625 A10 2.07627 0.00000 0.00000 -0.00001 -0.00001 2.07625 A11 1.72145 0.00000 0.00000 0.00002 0.00002 1.72147 A12 1.72721 0.00000 0.00000 -0.00002 -0.00002 1.72719 A13 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 A14 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A15 1.64620 0.00000 0.00000 0.00005 0.00005 1.64625 A16 2.07627 0.00000 0.00000 -0.00001 -0.00001 2.07625 A17 1.72145 0.00000 0.00000 0.00002 0.00002 1.72147 A18 1.72721 0.00000 0.00000 -0.00002 -0.00002 1.72719 A19 1.96839 0.00000 0.00000 -0.00001 -0.00001 1.96839 A20 1.94085 0.00000 0.00000 -0.00006 -0.00006 1.94079 A21 1.90784 0.00000 0.00000 0.00005 0.00005 1.90789 A22 1.92915 0.00000 0.00000 -0.00002 -0.00002 1.92913 A23 1.86745 0.00000 0.00000 0.00001 0.00001 1.86746 A24 1.84437 0.00000 0.00000 0.00003 0.00003 1.84439 A25 1.75916 0.00000 0.00000 0.00001 0.00001 1.75917 A26 1.75917 0.00000 0.00000 0.00001 0.00001 1.75917 A27 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A28 2.06830 0.00000 0.00000 -0.00002 -0.00002 2.06828 A29 2.09057 0.00000 0.00000 0.00002 0.00002 2.09059 A30 2.06830 0.00000 0.00000 -0.00002 -0.00002 2.06828 A31 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A32 2.09057 0.00000 0.00000 0.00002 0.00002 2.09059 A33 1.90735 -0.00001 0.00000 -0.00001 -0.00001 1.90734 A34 2.12558 0.00000 0.00000 -0.00001 -0.00001 2.12557 A35 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A36 2.28245 0.00000 0.00000 -0.00001 -0.00001 2.28244 A37 2.12558 0.00000 0.00000 -0.00001 -0.00001 2.12557 A38 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A39 2.28245 0.00000 0.00000 -0.00001 -0.00001 2.28244 A40 1.70734 0.00000 0.00000 0.00008 0.00008 1.70742 A41 1.56650 0.00000 0.00000 -0.00001 -0.00001 1.56650 A42 1.86991 0.00000 0.00000 0.00001 0.00001 1.86992 A43 2.09502 0.00000 0.00000 -0.00003 -0.00003 2.09499 A44 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A45 2.21097 0.00000 0.00000 0.00000 0.00000 2.21096 A46 1.80143 0.00000 0.00000 0.00000 0.00000 1.80143 A47 1.70734 0.00000 0.00000 0.00008 0.00008 1.70742 A48 1.86990 0.00000 0.00000 0.00001 0.00001 1.86992 A49 1.56650 0.00000 0.00000 -0.00001 -0.00001 1.56650 A50 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A51 2.09502 0.00000 0.00000 -0.00003 -0.00003 2.09499 A52 2.21097 0.00000 0.00000 0.00000 0.00000 2.21096 A53 1.80143 0.00000 0.00000 -0.00001 -0.00001 1.80143 D1 -2.98938 0.00000 0.00000 -0.00002 -0.00002 -2.98939 D2 0.58446 0.00000 0.00000 0.00004 0.00004 0.58450 D3 -1.21083 0.00000 0.00000 0.00003 0.00003 -1.21080 D4 -0.80456 0.00000 0.00000 -0.00012 -0.00012 -0.80468 D5 2.76928 -0.00001 0.00000 -0.00006 -0.00006 2.76922 D6 0.97398 0.00000 0.00000 -0.00007 -0.00007 0.97392 D7 1.19545 0.00000 0.00000 -0.00009 -0.00009 1.19536 D8 -1.51390 0.00000 0.00000 -0.00003 -0.00003 -1.51393 D9 2.97399 0.00000 0.00000 -0.00004 -0.00004 2.97396 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.17845 0.00000 0.00000 -0.00008 -0.00008 2.17837 D12 -2.07501 0.00000 0.00000 -0.00004 -0.00004 -2.07505 D13 -2.17845 0.00000 0.00000 0.00009 0.00009 -2.17837 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.02973 0.00000 0.00000 0.00004 0.00004 2.02977 D16 2.07500 0.00000 0.00000 0.00005 0.00005 2.07505 D17 -2.02974 0.00000 0.00000 -0.00003 -0.00003 -2.02976 D18 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -0.62543 0.00000 0.00000 0.00013 0.00013 -0.62530 D20 1.57492 0.00000 0.00000 0.00005 0.00005 1.57497 D21 -2.63994 0.00000 0.00000 0.00010 0.00010 -2.63984 D22 -0.61736 0.00000 0.00000 -0.00004 -0.00004 -0.61740 D23 2.77754 0.00000 0.00000 -0.00004 -0.00004 2.77750 D24 2.96650 0.00000 0.00000 0.00001 0.00001 2.96651 D25 0.07821 0.00000 0.00000 0.00002 0.00002 0.07823 D26 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D27 -1.75657 0.00000 0.00000 0.00001 0.00001 -1.75656 D28 3.06575 0.00000 0.00000 0.00002 0.00002 3.06577 D29 -1.11765 0.00000 0.00000 -0.00001 -0.00001 -1.11766 D30 1.12670 0.00000 0.00000 -0.00001 -0.00001 1.12668 D31 -1.16170 0.00000 0.00000 0.00002 0.00002 -1.16167 D32 0.93809 0.00000 0.00000 -0.00001 -0.00001 0.93808 D33 -3.10075 0.00000 0.00000 -0.00001 -0.00001 -3.10076 D34 0.95567 0.00000 0.00000 0.00001 0.00001 0.95568 D35 3.05545 0.00000 0.00000 -0.00002 -0.00002 3.05543 D36 -0.98338 0.00000 0.00000 -0.00002 -0.00002 -0.98340 D37 2.98938 0.00000 0.00000 0.00001 0.00001 2.98939 D38 0.80456 0.00000 0.00000 0.00012 0.00012 0.80468 D39 -1.19545 0.00000 0.00000 0.00009 0.00009 -1.19536 D40 -0.58446 0.00000 0.00000 -0.00005 -0.00005 -0.58451 D41 -2.76927 0.00001 0.00000 0.00005 0.00005 -2.76922 D42 1.51390 0.00000 0.00000 0.00002 0.00002 1.51392 D43 1.21084 0.00000 0.00000 -0.00004 -0.00004 1.21080 D44 -0.97398 0.00000 0.00000 0.00006 0.00006 -0.97392 D45 -2.97399 0.00000 0.00000 0.00003 0.00003 -2.97396 D46 -2.77754 0.00000 0.00000 0.00004 0.00004 -2.77750 D47 0.61736 0.00000 0.00000 0.00005 0.00005 0.61740 D48 -0.07821 0.00000 0.00000 -0.00003 -0.00003 -0.07824 D49 -2.96650 0.00000 0.00000 -0.00002 -0.00002 -2.96651 D50 1.75657 0.00000 0.00000 -0.00002 -0.00002 1.75656 D51 -1.13172 0.00000 0.00000 -0.00001 -0.00001 -1.13172 D52 -3.06575 0.00000 0.00000 -0.00002 -0.00002 -3.06577 D53 -1.12670 0.00000 0.00000 0.00002 0.00002 -1.12668 D54 1.11765 0.00000 0.00000 0.00001 0.00001 1.11766 D55 1.16170 0.00000 0.00000 -0.00002 -0.00002 1.16167 D56 3.10075 0.00000 0.00000 0.00001 0.00001 3.10076 D57 -0.93809 0.00000 0.00000 0.00001 0.00001 -0.93808 D58 -0.95567 0.00000 0.00000 -0.00001 -0.00001 -0.95568 D59 0.98338 0.00000 0.00000 0.00002 0.00002 0.98340 D60 -3.05545 0.00000 0.00000 0.00002 0.00002 -3.05543 D61 -1.57491 0.00000 0.00000 -0.00006 -0.00006 -1.57497 D62 0.62543 0.00000 0.00000 -0.00013 -0.00013 0.62530 D63 2.63994 0.00000 0.00000 -0.00011 -0.00011 2.63984 D64 -0.32071 0.00000 0.00000 -0.00008 -0.00008 -0.32079 D65 0.32071 0.00000 0.00000 0.00008 0.00008 0.32079 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.88912 0.00000 0.00000 -0.00001 -0.00001 2.88910 D68 -2.88912 0.00000 0.00000 0.00001 0.00001 -2.88910 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.98958 0.00000 0.00000 0.00011 0.00011 2.98970 D71 -0.15973 0.00001 0.00000 0.00023 0.00023 -0.15950 D72 -2.98958 0.00000 0.00000 -0.00011 -0.00011 -2.98970 D73 0.15973 -0.00001 0.00000 -0.00023 -0.00023 0.15950 D74 -1.83726 0.00000 0.00000 -0.00018 -0.00018 -1.83744 D75 2.80062 0.00000 0.00000 -0.00021 -0.00021 2.80041 D76 0.09666 0.00000 0.00000 -0.00014 -0.00014 0.09652 D77 1.29567 0.00000 0.00000 -0.00005 -0.00005 1.29562 D78 -0.34964 0.00000 0.00000 -0.00008 -0.00008 -0.34972 D79 -3.05360 0.00000 0.00000 -0.00001 -0.00001 -3.05361 D80 1.83726 0.00000 0.00000 0.00018 0.00018 1.83744 D81 -0.09666 0.00000 0.00000 0.00014 0.00014 -0.09652 D82 -2.80062 0.00000 0.00000 0.00022 0.00022 -2.80041 D83 -1.29567 0.00000 0.00000 0.00005 0.00005 -1.29562 D84 3.05360 0.00000 0.00000 0.00000 0.00000 3.05361 D85 0.34963 0.00000 0.00000 0.00008 0.00008 0.34972 D86 0.64253 0.00000 0.00000 0.00006 0.00006 0.64258 D87 2.36870 0.00000 0.00000 0.00014 0.00014 2.36885 D88 -1.30108 0.00000 0.00000 0.00005 0.00005 -1.30102 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 1.81995 0.00000 0.00000 0.00009 0.00009 1.82004 D91 -1.79678 0.00000 0.00000 0.00000 0.00000 -1.79678 D92 -1.81995 0.00000 0.00000 -0.00009 -0.00009 -1.82004 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 2.66646 0.00000 0.00000 -0.00010 -0.00010 2.66636 D95 1.79679 0.00000 0.00000 -0.00001 -0.00001 1.79678 D96 -2.66645 0.00000 0.00000 0.00009 0.00009 -2.66636 D97 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D98 -0.64253 0.00000 0.00000 -0.00006 -0.00006 -0.64258 D99 -2.36870 0.00000 0.00000 -0.00015 -0.00015 -2.36885 D100 1.30107 0.00000 0.00000 -0.00005 -0.00005 1.30102 Item Value Threshold Converged? Maximum Force 0.000036 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000314 0.000060 NO RMS Displacement 0.000058 0.000040 NO Predicted change in Energy=-4.901440D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420703 -0.779410 -0.518366 2 6 0 -1.308952 -1.365744 0.327318 3 6 0 -1.309312 1.365438 0.327036 4 6 0 -2.420909 0.778635 -0.518527 5 1 0 -2.377039 -1.175521 -1.538430 6 1 0 -3.368383 -1.142653 -0.099363 7 1 0 -2.377350 1.174547 -1.538673 8 1 0 -3.368685 1.141715 -0.099598 9 1 0 -1.158621 2.440126 0.256482 10 1 0 -1.157976 -2.440406 0.256985 11 6 0 -0.898014 0.701680 1.478482 12 1 0 -0.369049 1.241569 2.259208 13 6 0 -0.897829 -0.701640 1.478627 14 1 0 -0.368720 -1.241228 2.259464 15 8 0 2.071682 0.000292 0.309733 16 6 0 1.494347 -1.141653 -0.258427 17 8 0 1.928760 -2.242150 -0.047824 18 6 0 1.494045 1.141968 -0.258662 19 8 0 1.928167 2.242623 -0.048286 20 6 0 0.344116 -0.697029 -1.075794 21 1 0 -0.054656 -1.343264 -1.846075 22 6 0 0.343931 0.696871 -1.075937 23 1 0 -0.055011 1.342841 -1.846352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514912 0.000000 3 C 2.559349 2.731183 0.000000 4 C 1.558045 2.559349 1.514912 0.000000 5 H 1.095144 2.158243 3.328134 2.204734 0.000000 6 H 1.098002 2.114966 3.272936 2.182832 1.747786 7 H 2.204734 3.328135 2.158243 1.095144 2.350068 8 H 2.182832 3.272936 2.114966 1.098002 2.902271 9 H 3.543818 3.809497 1.087492 2.225883 4.216533 10 H 2.225883 1.087492 3.809496 3.543818 2.511885 11 C 2.915409 2.401727 1.391248 2.512603 3.848787 12 H 4.001069 3.378417 2.152377 3.484286 4.929138 13 C 2.512603 1.391248 2.401727 2.915409 3.393415 14 H 3.484286 2.152377 3.378417 4.001069 4.296704 15 O 4.634135 3.646238 3.646237 4.634135 4.958766 16 C 3.940356 2.872595 3.806413 4.368568 4.077645 17 O 4.612900 3.375144 4.862132 5.316609 4.679692 18 C 4.368568 3.806414 2.872594 3.940356 4.689761 19 O 5.316608 4.862133 3.375143 4.612900 5.695528 20 C 2.821654 2.269038 2.992579 3.183315 2.801369 21 H 2.771086 2.509462 3.692376 3.444415 2.348669 22 C 3.183314 2.992579 2.269037 2.821654 3.335181 23 H 3.444415 3.692377 2.509462 2.771087 3.439299 6 7 8 9 10 6 H 0.000000 7 H 2.902271 0.000000 8 H 2.284368 1.747786 0.000000 9 H 4.224450 2.511885 2.587864 0.000000 10 H 2.587865 4.216533 4.224449 4.880532 0.000000 11 C 3.463219 3.393415 2.964487 2.140886 3.381175 12 H 4.499264 4.296704 3.817296 2.463914 4.264768 13 C 2.964487 3.848787 3.463218 3.381175 2.140886 14 H 3.817297 4.929139 4.499264 4.264768 2.463914 15 O 5.573867 4.958767 5.573866 4.048516 4.048516 16 C 4.865331 4.689761 5.374763 4.486927 2.997871 17 O 5.410294 5.695528 6.286187 5.616782 3.108079 18 C 5.374763 4.077645 4.865331 2.997870 4.486927 19 O 6.286187 4.679692 5.410293 3.108079 5.616782 20 C 3.864537 3.335181 4.256621 3.724905 2.659313 21 H 3.751270 3.439299 4.495340 4.466936 2.616084 22 C 4.256621 2.801370 3.864536 2.659312 3.724905 23 H 4.495341 2.348670 3.751272 2.616085 4.466937 11 12 13 14 15 11 C 0.000000 12 H 1.086654 0.000000 13 C 1.403320 2.159856 0.000000 14 H 2.159856 2.482798 1.086654 0.000000 15 O 3.267570 3.361307 3.267570 3.361307 0.000000 16 C 3.483981 3.935795 2.988892 3.133801 1.400058 17 O 4.357339 4.768503 3.562700 3.406441 2.275263 18 C 2.988891 3.133801 3.483981 3.935794 1.400057 19 O 3.562699 3.406440 4.357339 4.768503 2.275263 20 C 3.166007 3.922882 2.840337 3.453727 2.321730 21 H 3.993210 4.861435 3.489450 4.118797 3.312698 22 C 2.840336 3.453727 3.166007 3.922882 2.321730 23 H 3.489451 4.118798 3.993211 4.861435 3.312697 16 17 18 19 20 16 C 0.000000 17 O 1.201733 0.000000 18 C 2.283621 3.418433 0.000000 19 O 3.418433 4.484773 1.201733 0.000000 20 C 1.479463 2.440332 2.317747 3.493787 0.000000 21 H 2.227259 2.824118 3.330876 4.474620 1.081652 22 C 2.317747 3.493787 1.479464 2.440332 1.393900 23 H 3.330875 4.474619 2.227259 2.824118 2.216785 21 22 23 21 H 0.000000 22 C 2.216785 0.000000 23 H 2.686106 1.081652 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 -2.397653 -0.779023 -0.579273 2 6 0 -1.310783 -1.365591 0.298002 3 6 0 -1.310782 1.365591 0.298001 4 6 0 -2.397653 0.779023 -0.579273 5 1 0 -2.324694 -1.175034 -1.597699 6 1 0 -3.357049 -1.142184 -0.187763 7 1 0 -2.324695 1.175034 -1.597699 8 1 0 -3.357049 1.142184 -0.187762 9 1 0 -1.157984 2.440266 0.231929 10 1 0 -1.157984 -2.440266 0.231930 11 6 0 -0.932887 0.701660 1.460740 12 1 0 -0.426545 1.241399 2.256427 13 6 0 -0.932887 -0.701660 1.460740 14 1 0 -0.426545 -1.241399 2.256427 15 8 0 2.069133 0.000000 0.377888 16 6 0 1.508245 -1.141811 -0.206778 17 8 0 1.936273 -2.242387 0.016126 18 6 0 1.508245 1.141811 -0.206778 19 8 0 1.936273 2.242387 0.016126 20 6 0 0.382077 -0.696950 -1.056870 21 1 0 0.005561 -1.343053 -1.838380 22 6 0 0.382077 0.696950 -1.056870 23 1 0 0.005561 1.343052 -1.838381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240364 0.8479309 0.6468204 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 813.3946560175 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 -0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395769 A.U. after 9 cycles NFock= 9 Conv=0.50D-09 -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 0.000000990 0.000004051 0.000000774 2 6 -0.000002351 -0.000000827 0.000005421 3 6 -0.000002405 0.000000809 0.000005548 4 6 0.000001062 -0.000004048 0.000000736 5 1 -0.000000598 -0.000000249 -0.000001487 6 1 -0.000001962 -0.000001369 0.000002423 7 1 -0.000000621 0.000000227 -0.000001487 8 1 -0.000001978 0.000001373 0.000002425 9 1 0.000000708 0.000000049 -0.000000060 10 1 0.000000680 -0.000000059 -0.000000034 11 6 0.000001409 0.000002076 -0.000003448 12 1 0.000001386 0.000000009 -0.000000067 13 6 0.000001354 -0.000002053 -0.000003355 14 1 0.000001376 -0.000000003 -0.000000066 15 8 -0.000002937 -0.000000035 -0.000000313 16 6 -0.000002763 0.000007463 -0.000004987 17 8 0.000002961 -0.000007511 0.000000989 18 6 -0.000002839 -0.000007466 -0.000005071 19 8 0.000002979 0.000007523 0.000001003 20 6 0.000003803 0.000005642 -0.000000392 21 1 -0.000002030 -0.000000332 0.000000919 22 6 0.000003851 -0.000005632 -0.000000458 23 1 -0.000002073 0.000000361 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007523 RMS 0.000002950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008349 RMS 0.000001148 Search for a saddle point. Step number 6 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02344 0.00063 0.00167 0.00511 0.00539 Eigenvalues --- 0.00897 0.00990 0.01374 0.01415 0.01481 Eigenvalues --- 0.01491 0.01653 0.02001 0.02148 0.02640 Eigenvalues --- 0.02871 0.02872 0.03231 0.03710 0.03814 Eigenvalues --- 0.04030 0.04043 0.04138 0.04432 0.04570 Eigenvalues --- 0.05103 0.05737 0.06040 0.06926 0.07279 Eigenvalues --- 0.07873 0.09198 0.10665 0.11564 0.11902 Eigenvalues --- 0.12464 0.13132 0.15138 0.16595 0.22664 Eigenvalues --- 0.23000 0.23272 0.24382 0.25507 0.25683 Eigenvalues --- 0.26215 0.27738 0.28386 0.28984 0.29219 Eigenvalues --- 0.31457 0.32587 0.32712 0.32918 0.33055 Eigenvalues --- 0.33354 0.33431 0.34049 0.40288 0.41583 Eigenvalues --- 0.43830 0.80564 0.82365 Eigenvectors required to have negative eigenvalues: R7 R11 D22 D47 D2 1 -0.52829 -0.52747 -0.14725 0.14678 0.14002 D40 D23 D46 D96 D94 1 -0.13957 -0.13595 0.13569 0.13151 -0.13102 RFO step: Lambda0=7.217392257D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86277 0.00000 0.00000 0.00001 0.00001 2.86278 R2 2.94428 0.00000 0.00000 -0.00001 -0.00001 2.94427 R3 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R4 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.62908 0.00000 0.00000 0.00001 0.00001 2.62909 R7 4.28786 0.00000 0.00000 -0.00011 -0.00011 4.28775 R8 2.86277 0.00000 0.00000 0.00001 0.00001 2.86278 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.62908 0.00000 0.00000 0.00001 0.00001 2.62908 R11 4.28786 0.00000 0.00000 -0.00010 -0.00010 4.28776 R12 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R13 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R14 4.43834 0.00000 0.00000 -0.00005 -0.00005 4.43829 R15 4.43834 0.00000 0.00000 -0.00005 -0.00005 4.43830 R16 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R17 2.65189 0.00000 0.00000 -0.00001 -0.00001 2.65188 R18 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R19 2.64573 0.00000 0.00000 0.00000 0.00000 2.64572 R20 2.64573 0.00000 0.00000 0.00000 0.00000 2.64572 R21 2.27095 0.00001 0.00000 0.00001 0.00001 2.27096 R22 2.79578 0.00000 0.00000 -0.00001 -0.00001 2.79577 R23 2.27095 0.00001 0.00000 0.00001 0.00001 2.27096 R24 2.79578 0.00000 0.00000 -0.00001 -0.00001 2.79577 R25 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R26 2.63409 0.00000 0.00000 0.00001 0.00001 2.63410 R27 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A1 1.96839 0.00000 0.00000 0.00000 0.00000 1.96838 A2 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A3 1.86746 0.00000 0.00000 0.00000 0.00000 1.86746 A4 1.94079 0.00000 0.00000 -0.00001 -0.00001 1.94078 A5 1.90789 0.00000 0.00000 0.00001 0.00001 1.90790 A6 1.84439 0.00000 0.00000 0.00000 0.00000 1.84440 A7 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 A8 2.08757 0.00000 0.00000 0.00000 0.00000 2.08756 A9 1.64625 0.00000 0.00000 0.00001 0.00001 1.64626 A10 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 A11 1.72147 0.00000 0.00000 0.00000 0.00000 1.72147 A12 1.72719 0.00000 0.00000 0.00000 0.00000 1.72720 A13 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 A14 2.08757 0.00000 0.00000 0.00000 0.00000 2.08756 A15 1.64625 0.00000 0.00000 0.00001 0.00001 1.64626 A16 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 A17 1.72147 0.00000 0.00000 0.00000 0.00000 1.72147 A18 1.72719 0.00000 0.00000 0.00000 0.00000 1.72719 A19 1.96839 0.00000 0.00000 0.00000 0.00000 1.96838 A20 1.94079 0.00000 0.00000 -0.00001 -0.00001 1.94078 A21 1.90789 0.00000 0.00000 0.00001 0.00001 1.90790 A22 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A23 1.86746 0.00000 0.00000 0.00000 0.00000 1.86746 A24 1.84439 0.00000 0.00000 0.00000 0.00000 1.84440 A25 1.75917 0.00000 0.00000 -0.00001 -0.00001 1.75916 A26 1.75917 0.00000 0.00000 -0.00001 -0.00001 1.75916 A27 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A28 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A29 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A30 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A31 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A32 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A33 1.90734 0.00000 0.00000 0.00000 0.00000 1.90735 A34 2.12557 0.00000 0.00000 0.00000 0.00000 2.12556 A35 1.87515 0.00000 0.00000 0.00000 0.00000 1.87514 A36 2.28244 0.00000 0.00000 0.00001 0.00001 2.28245 A37 2.12557 0.00000 0.00000 0.00000 0.00000 2.12556 A38 1.87515 0.00000 0.00000 0.00000 0.00000 1.87514 A39 2.28244 0.00000 0.00000 0.00001 0.00001 2.28245 A40 1.70742 0.00000 0.00000 0.00002 0.00002 1.70744 A41 1.56650 0.00000 0.00000 0.00000 0.00000 1.56649 A42 1.86992 0.00000 0.00000 0.00000 0.00000 1.86992 A43 2.09499 0.00000 0.00000 0.00000 0.00000 2.09498 A44 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A45 2.21096 0.00000 0.00000 -0.00001 -0.00001 2.21096 A46 1.80143 0.00000 0.00000 0.00001 0.00001 1.80144 A47 1.70742 0.00000 0.00000 0.00002 0.00002 1.70744 A48 1.86992 0.00000 0.00000 0.00000 0.00000 1.86992 A49 1.56650 0.00000 0.00000 0.00000 0.00000 1.56649 A50 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A51 2.09499 0.00000 0.00000 0.00000 0.00000 2.09498 A52 2.21096 0.00000 0.00000 -0.00001 -0.00001 2.21096 A53 1.80143 0.00000 0.00000 0.00001 0.00001 1.80144 D1 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98940 D2 0.58450 0.00000 0.00000 0.00002 0.00002 0.58452 D3 -1.21080 0.00000 0.00000 0.00001 0.00001 -1.21079 D4 -0.80468 0.00000 0.00000 -0.00002 -0.00002 -0.80469 D5 2.76922 0.00000 0.00000 0.00000 0.00000 2.76922 D6 0.97392 0.00000 0.00000 0.00000 0.00000 0.97391 D7 1.19536 0.00000 0.00000 -0.00001 -0.00001 1.19535 D8 -1.51393 0.00000 0.00000 0.00001 0.00001 -1.51392 D9 2.97396 0.00000 0.00000 0.00000 0.00000 2.97395 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.17837 0.00000 0.00000 -0.00001 -0.00001 2.17836 D12 -2.07505 0.00000 0.00000 0.00000 0.00000 -2.07505 D13 -2.17837 0.00000 0.00000 0.00001 0.00001 -2.17836 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.02977 0.00000 0.00000 0.00001 0.00001 2.02977 D16 2.07505 0.00000 0.00000 0.00001 0.00001 2.07506 D17 -2.02976 0.00000 0.00000 0.00000 0.00000 -2.02977 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.62530 0.00000 0.00000 0.00002 0.00002 -0.62528 D20 1.57497 0.00000 0.00000 0.00001 0.00001 1.57498 D21 -2.63984 0.00000 0.00000 0.00002 0.00002 -2.63981 D22 -0.61740 0.00000 0.00000 -0.00002 -0.00002 -0.61742 D23 2.77750 0.00000 0.00000 -0.00002 -0.00002 2.77748 D24 2.96651 0.00000 0.00000 0.00000 0.00000 2.96651 D25 0.07823 0.00000 0.00000 0.00000 0.00000 0.07823 D26 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D27 -1.75656 0.00000 0.00000 -0.00001 -0.00001 -1.75656 D28 3.06577 0.00000 0.00000 0.00000 0.00000 3.06577 D29 -1.11766 0.00000 0.00000 0.00000 0.00000 -1.11766 D30 1.12668 0.00000 0.00000 0.00000 0.00000 1.12668 D31 -1.16167 0.00000 0.00000 0.00001 0.00001 -1.16167 D32 0.93808 0.00000 0.00000 0.00001 0.00001 0.93809 D33 -3.10076 0.00000 0.00000 0.00000 0.00000 -3.10076 D34 0.95568 0.00000 0.00000 0.00000 0.00000 0.95568 D35 3.05543 0.00000 0.00000 0.00000 0.00000 3.05544 D36 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98341 D37 2.98939 0.00000 0.00000 0.00000 0.00000 2.98939 D38 0.80468 0.00000 0.00000 0.00001 0.00001 0.80469 D39 -1.19536 0.00000 0.00000 0.00001 0.00001 -1.19535 D40 -0.58451 0.00000 0.00000 -0.00002 -0.00002 -0.58453 D41 -2.76922 0.00000 0.00000 -0.00001 -0.00001 -2.76923 D42 1.51392 0.00000 0.00000 -0.00001 -0.00001 1.51392 D43 1.21080 0.00000 0.00000 -0.00001 -0.00001 1.21079 D44 -0.97392 0.00000 0.00000 0.00000 0.00000 -0.97391 D45 -2.97396 0.00000 0.00000 0.00000 0.00000 -2.97396 D46 -2.77750 0.00000 0.00000 0.00002 0.00002 -2.77748 D47 0.61740 0.00000 0.00000 0.00002 0.00002 0.61742 D48 -0.07824 0.00000 0.00000 0.00000 0.00000 -0.07823 D49 -2.96651 0.00000 0.00000 0.00000 0.00000 -2.96651 D50 1.75656 0.00000 0.00000 0.00001 0.00001 1.75656 D51 -1.13172 0.00000 0.00000 0.00000 0.00000 -1.13172 D52 -3.06577 0.00000 0.00000 0.00000 0.00000 -3.06577 D53 -1.12668 0.00000 0.00000 0.00000 0.00000 -1.12668 D54 1.11766 0.00000 0.00000 0.00000 0.00000 1.11766 D55 1.16167 0.00000 0.00000 -0.00001 -0.00001 1.16167 D56 3.10076 0.00000 0.00000 0.00000 0.00000 3.10076 D57 -0.93808 0.00000 0.00000 -0.00001 -0.00001 -0.93809 D58 -0.95568 0.00000 0.00000 -0.00001 -0.00001 -0.95569 D59 0.98340 0.00000 0.00000 0.00000 0.00000 0.98341 D60 -3.05543 0.00000 0.00000 -0.00001 -0.00001 -3.05544 D61 -1.57497 0.00000 0.00000 -0.00001 -0.00001 -1.57498 D62 0.62530 0.00000 0.00000 -0.00002 -0.00002 0.62528 D63 2.63984 0.00000 0.00000 -0.00002 -0.00002 2.63982 D64 -0.32079 0.00000 0.00000 -0.00001 -0.00001 -0.32080 D65 0.32079 0.00000 0.00000 0.00000 0.00000 0.32079 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.88910 0.00000 0.00000 0.00000 0.00000 2.88911 D68 -2.88910 0.00000 0.00000 0.00000 0.00000 -2.88911 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.98970 0.00000 0.00000 -0.00002 -0.00002 2.98968 D71 -0.15950 0.00000 0.00000 -0.00004 -0.00004 -0.15954 D72 -2.98970 0.00000 0.00000 0.00002 0.00002 -2.98968 D73 0.15950 0.00000 0.00000 0.00004 0.00004 0.15954 D74 -1.83744 0.00000 0.00000 0.00001 0.00001 -1.83743 D75 2.80041 0.00000 0.00000 0.00001 0.00001 2.80042 D76 0.09652 0.00000 0.00000 0.00003 0.00003 0.09654 D77 1.29562 0.00000 0.00000 -0.00002 -0.00002 1.29560 D78 -0.34972 0.00000 0.00000 -0.00002 -0.00002 -0.34974 D79 -3.05361 0.00000 0.00000 0.00000 0.00000 -3.05361 D80 1.83744 0.00000 0.00000 -0.00001 -0.00001 1.83743 D81 -0.09652 0.00000 0.00000 -0.00002 -0.00002 -0.09654 D82 -2.80041 0.00000 0.00000 -0.00001 -0.00001 -2.80042 D83 -1.29562 0.00000 0.00000 0.00001 0.00001 -1.29561 D84 3.05361 0.00000 0.00000 0.00000 0.00000 3.05361 D85 0.34972 0.00000 0.00000 0.00002 0.00002 0.34974 D86 0.64258 0.00000 0.00000 0.00001 0.00001 0.64260 D87 2.36885 0.00000 0.00000 0.00003 0.00003 2.36888 D88 -1.30102 0.00000 0.00000 0.00001 0.00001 -1.30101 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 1.82004 0.00000 0.00000 0.00002 0.00002 1.82006 D91 -1.79678 0.00000 0.00000 0.00001 0.00001 -1.79678 D92 -1.82004 0.00000 0.00000 -0.00002 -0.00002 -1.82006 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 2.66636 0.00000 0.00000 -0.00001 -0.00001 2.66635 D95 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 D96 -2.66636 0.00000 0.00000 0.00002 0.00002 -2.66634 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -0.64258 0.00000 0.00000 -0.00001 -0.00001 -0.64259 D99 -2.36885 0.00000 0.00000 -0.00003 -0.00003 -2.36887 D100 1.30102 0.00000 0.00000 -0.00001 -0.00001 1.30101 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000048 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-7.185713D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,4) 1.558 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,6) 1.098 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3912 -DE/DX = 0.0 ! ! R7 R(2,20) 2.269 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3912 -DE/DX = 0.0 ! ! R11 R(3,22) 2.269 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,8) 1.098 -DE/DX = 0.0 ! ! R14 R(5,21) 2.3487 -DE/DX = 0.0 ! ! R15 R(7,23) 2.3487 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(11,13) 1.4033 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0867 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4001 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4001 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2017 -DE/DX = 0.0 ! ! R22 R(16,20) 1.4795 -DE/DX = 0.0 ! ! R23 R(18,19) 1.2017 -DE/DX = 0.0 ! ! R24 R(18,22) 1.4795 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0817 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3939 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7802 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.5312 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.9976 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.1989 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.3142 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.676 -DE/DX = 0.0 ! ! A7 A(1,2,10) 116.6318 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.6088 -DE/DX = 0.0 ! ! A9 A(1,2,20) 94.3232 -DE/DX = 0.0 ! ! A10 A(10,2,13) 118.9606 -DE/DX = 0.0 ! ! A11 A(10,2,20) 98.6328 -DE/DX = 0.0 ! ! A12 A(13,2,20) 98.9609 -DE/DX = 0.0 ! ! A13 A(4,3,9) 116.6318 -DE/DX = 0.0 ! ! A14 A(4,3,11) 119.6088 -DE/DX = 0.0 ! ! A15 A(4,3,22) 94.3232 -DE/DX = 0.0 ! ! A16 A(9,3,11) 118.9606 -DE/DX = 0.0 ! ! A17 A(9,3,22) 98.6329 -DE/DX = 0.0 ! ! A18 A(11,3,22) 98.9609 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7802 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.1989 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.3142 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.5311 -DE/DX = 0.0 ! ! A23 A(3,4,8) 106.9976 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.676 -DE/DX = 0.0 ! ! A25 A(1,5,21) 100.7931 -DE/DX = 0.0 ! ! A26 A(4,7,23) 100.7931 -DE/DX = 0.0 ! ! A27 A(3,11,12) 120.0993 -DE/DX = 0.0 ! ! A28 A(3,11,13) 118.504 -DE/DX = 0.0 ! ! A29 A(12,11,13) 119.7818 -DE/DX = 0.0 ! ! A30 A(2,13,11) 118.504 -DE/DX = 0.0 ! ! A31 A(2,13,14) 120.0993 -DE/DX = 0.0 ! ! A32 A(11,13,14) 119.7818 -DE/DX = 0.0 ! ! A33 A(16,15,18) 109.2827 -DE/DX = 0.0 ! ! A34 A(15,16,17) 121.7859 -DE/DX = 0.0 ! ! A35 A(15,16,20) 107.4381 -DE/DX = 0.0 ! ! A36 A(17,16,20) 130.7742 -DE/DX = 0.0 ! ! A37 A(15,18,19) 121.7859 -DE/DX = 0.0 ! ! A38 A(15,18,22) 107.4381 -DE/DX = 0.0 ! ! A39 A(19,18,22) 130.7742 -DE/DX = 0.0 ! ! A40 A(2,20,16) 97.8282 -DE/DX = 0.0 ! ! A41 A(2,20,21) 89.7536 -DE/DX = 0.0 ! ! A42 A(2,20,22) 107.1384 -DE/DX = 0.0 ! ! A43 A(16,20,21) 120.0338 -DE/DX = 0.0 ! ! A44 A(16,20,22) 107.4991 -DE/DX = 0.0 ! ! A45 A(21,20,22) 126.6789 -DE/DX = 0.0 ! ! A46 A(5,21,20) 103.2142 -DE/DX = 0.0 ! ! A47 A(3,22,18) 97.8282 -DE/DX = 0.0 ! ! A48 A(3,22,20) 107.1384 -DE/DX = 0.0 ! ! A49 A(3,22,23) 89.7537 -DE/DX = 0.0 ! ! A50 A(18,22,20) 107.4991 -DE/DX = 0.0 ! ! A51 A(18,22,23) 120.0338 -DE/DX = 0.0 ! ! A52 A(20,22,23) 126.6788 -DE/DX = 0.0 ! ! A53 A(7,23,22) 103.2142 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -171.2796 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 33.4896 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -69.3738 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -46.1047 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 158.6646 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 55.8012 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 68.4892 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -86.7415 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) 170.3951 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.8114 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -118.8916 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.8114 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.297 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 118.8917 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.2969 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(2,1,5,21) -35.8271 -DE/DX = 0.0 ! ! D20 D(4,1,5,21) 90.2391 -DE/DX = 0.0 ! ! D21 D(6,1,5,21) -151.2514 -DE/DX = 0.0 ! ! D22 D(1,2,13,11) -35.3746 -DE/DX = 0.0 ! ! D23 D(1,2,13,14) 159.1392 -DE/DX = 0.0 ! ! D24 D(10,2,13,11) 169.9687 -DE/DX = 0.0 ! ! D25 D(10,2,13,14) 4.4825 -DE/DX = 0.0 ! ! D26 D(20,2,13,11) 64.8429 -DE/DX = 0.0 ! ! D27 D(20,2,13,14) -100.6433 -DE/DX = 0.0 ! ! D28 D(1,2,20,16) 175.6556 -DE/DX = 0.0 ! ! D29 D(1,2,20,21) -64.0375 -DE/DX = 0.0 ! ! D30 D(1,2,20,22) 64.5542 -DE/DX = 0.0 ! ! D31 D(10,2,20,16) -66.5589 -DE/DX = 0.0 ! ! D32 D(10,2,20,21) 53.748 -DE/DX = 0.0 ! ! D33 D(10,2,20,22) -177.6603 -DE/DX = 0.0 ! ! D34 D(13,2,20,16) 54.7564 -DE/DX = 0.0 ! ! D35 D(13,2,20,21) 175.0634 -DE/DX = 0.0 ! ! D36 D(13,2,20,22) -56.3449 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 171.2797 -DE/DX = 0.0 ! ! D38 D(9,3,4,7) 46.1047 -DE/DX = 0.0 ! ! D39 D(9,3,4,8) -68.4892 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -33.4897 -DE/DX = 0.0 ! ! D41 D(11,3,4,7) -158.6647 -DE/DX = 0.0 ! ! D42 D(11,3,4,8) 86.7414 -DE/DX = 0.0 ! ! D43 D(22,3,4,1) 69.3737 -DE/DX = 0.0 ! ! D44 D(22,3,4,7) -55.8013 -DE/DX = 0.0 ! ! D45 D(22,3,4,8) -170.3951 -DE/DX = 0.0 ! ! D46 D(4,3,11,12) -159.1392 -DE/DX = 0.0 ! ! D47 D(4,3,11,13) 35.3747 -DE/DX = 0.0 ! ! D48 D(9,3,11,12) -4.4825 -DE/DX = 0.0 ! ! D49 D(9,3,11,13) -169.9687 -DE/DX = 0.0 ! ! D50 D(22,3,11,12) 100.6433 -DE/DX = 0.0 ! ! D51 D(22,3,11,13) -64.8429 -DE/DX = 0.0 ! ! D52 D(4,3,22,18) -175.6556 -DE/DX = 0.0 ! ! D53 D(4,3,22,20) -64.5542 -DE/DX = 0.0 ! ! D54 D(4,3,22,23) 64.0375 -DE/DX = 0.0 ! ! D55 D(9,3,22,18) 66.5589 -DE/DX = 0.0 ! ! D56 D(9,3,22,20) 177.6603 -DE/DX = 0.0 ! ! D57 D(9,3,22,23) -53.748 -DE/DX = 0.0 ! ! D58 D(11,3,22,18) -54.7564 -DE/DX = 0.0 ! ! D59 D(11,3,22,20) 56.3449 -DE/DX = 0.0 ! ! D60 D(11,3,22,23) -175.0634 -DE/DX = 0.0 ! ! D61 D(1,4,7,23) -90.2391 -DE/DX = 0.0 ! ! D62 D(3,4,7,23) 35.8271 -DE/DX = 0.0 ! ! D63 D(8,4,7,23) 151.2514 -DE/DX = 0.0 ! ! D64 D(1,5,21,20) -18.3799 -DE/DX = 0.0 ! ! D65 D(4,7,23,22) 18.3798 -DE/DX = 0.0 ! ! D66 D(3,11,13,2) 0.0 -DE/DX = 0.0 ! ! D67 D(3,11,13,14) 165.5334 -DE/DX = 0.0 ! ! D68 D(12,11,13,2) -165.5335 -DE/DX = 0.0 ! ! D69 D(12,11,13,14) 0.0 -DE/DX = 0.0 ! ! D70 D(18,15,16,17) 171.297 -DE/DX = 0.0 ! ! D71 D(18,15,16,20) -9.1386 -DE/DX = 0.0 ! ! D72 D(16,15,18,19) -171.297 -DE/DX = 0.0 ! ! D73 D(16,15,18,22) 9.1386 -DE/DX = 0.0 ! ! D74 D(15,16,20,2) -105.2775 -DE/DX = 0.0 ! ! D75 D(15,16,20,21) 160.4517 -DE/DX = 0.0 ! ! D76 D(15,16,20,22) 5.5301 -DE/DX = 0.0 ! ! D77 D(17,16,20,2) 74.2336 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -20.0372 -DE/DX = 0.0 ! ! D79 D(17,16,20,22) -174.9588 -DE/DX = 0.0 ! ! D80 D(15,18,22,3) 105.2775 -DE/DX = 0.0 ! ! D81 D(15,18,22,20) -5.5302 -DE/DX = 0.0 ! ! D82 D(15,18,22,23) -160.4516 -DE/DX = 0.0 ! ! D83 D(19,18,22,3) -74.2336 -DE/DX = 0.0 ! ! D84 D(19,18,22,20) 174.9588 -DE/DX = 0.0 ! ! D85 D(19,18,22,23) 20.0373 -DE/DX = 0.0 ! ! D86 D(2,20,21,5) 36.8174 -DE/DX = 0.0 ! ! D87 D(16,20,21,5) 135.725 -DE/DX = 0.0 ! ! D88 D(22,20,21,5) -74.5431 -DE/DX = 0.0 ! ! D89 D(2,20,22,3) 0.0 -DE/DX = 0.0 ! ! D90 D(2,20,22,18) 104.2807 -DE/DX = 0.0 ! ! D91 D(2,20,22,23) -102.9481 -DE/DX = 0.0 ! ! D92 D(16,20,22,3) -104.2807 -DE/DX = 0.0 ! ! D93 D(16,20,22,18) 0.0 -DE/DX = 0.0 ! ! D94 D(16,20,22,23) 152.7712 -DE/DX = 0.0 ! ! D95 D(21,20,22,3) 102.948 -DE/DX = 0.0 ! ! D96 D(21,20,22,18) -152.7713 -DE/DX = 0.0 ! ! D97 D(21,20,22,23) -0.0001 -DE/DX = 0.0 ! ! D98 D(3,22,23,7) -36.8173 -DE/DX = 0.0 ! ! D99 D(18,22,23,7) -135.725 -DE/DX = 0.0 ! ! D100 D(20,22,23,7) 74.5432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420703 -0.779410 -0.518366 2 6 0 -1.308952 -1.365744 0.327318 3 6 0 -1.309312 1.365438 0.327036 4 6 0 -2.420909 0.778635 -0.518527 5 1 0 -2.377039 -1.175521 -1.538430 6 1 0 -3.368383 -1.142653 -0.099363 7 1 0 -2.377350 1.174547 -1.538673 8 1 0 -3.368685 1.141715 -0.099598 9 1 0 -1.158621 2.440126 0.256482 10 1 0 -1.157976 -2.440406 0.256985 11 6 0 -0.898014 0.701680 1.478482 12 1 0 -0.369049 1.241569 2.259208 13 6 0 -0.897829 -0.701640 1.478627 14 1 0 -0.368720 -1.241228 2.259464 15 8 0 2.071682 0.000292 0.309733 16 6 0 1.494347 -1.141653 -0.258427 17 8 0 1.928760 -2.242150 -0.047824 18 6 0 1.494045 1.141968 -0.258662 19 8 0 1.928167 2.242623 -0.048286 20 6 0 0.344116 -0.697029 -1.075794 21 1 0 -0.054656 -1.343264 -1.846075 22 6 0 0.343931 0.696871 -1.075937 23 1 0 -0.055011 1.342841 -1.846352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514912 0.000000 3 C 2.559349 2.731183 0.000000 4 C 1.558045 2.559349 1.514912 0.000000 5 H 1.095144 2.158243 3.328134 2.204734 0.000000 6 H 1.098002 2.114966 3.272936 2.182832 1.747786 7 H 2.204734 3.328135 2.158243 1.095144 2.350068 8 H 2.182832 3.272936 2.114966 1.098002 2.902271 9 H 3.543818 3.809497 1.087492 2.225883 4.216533 10 H 2.225883 1.087492 3.809496 3.543818 2.511885 11 C 2.915409 2.401727 1.391248 2.512603 3.848787 12 H 4.001069 3.378417 2.152377 3.484286 4.929138 13 C 2.512603 1.391248 2.401727 2.915409 3.393415 14 H 3.484286 2.152377 3.378417 4.001069 4.296704 15 O 4.634135 3.646238 3.646237 4.634135 4.958766 16 C 3.940356 2.872595 3.806413 4.368568 4.077645 17 O 4.612900 3.375144 4.862132 5.316609 4.679692 18 C 4.368568 3.806414 2.872594 3.940356 4.689761 19 O 5.316608 4.862133 3.375143 4.612900 5.695528 20 C 2.821654 2.269038 2.992579 3.183315 2.801369 21 H 2.771086 2.509462 3.692376 3.444415 2.348669 22 C 3.183314 2.992579 2.269037 2.821654 3.335181 23 H 3.444415 3.692377 2.509462 2.771087 3.439299 6 7 8 9 10 6 H 0.000000 7 H 2.902271 0.000000 8 H 2.284368 1.747786 0.000000 9 H 4.224450 2.511885 2.587864 0.000000 10 H 2.587865 4.216533 4.224449 4.880532 0.000000 11 C 3.463219 3.393415 2.964487 2.140886 3.381175 12 H 4.499264 4.296704 3.817296 2.463914 4.264768 13 C 2.964487 3.848787 3.463218 3.381175 2.140886 14 H 3.817297 4.929139 4.499264 4.264768 2.463914 15 O 5.573867 4.958767 5.573866 4.048516 4.048516 16 C 4.865331 4.689761 5.374763 4.486927 2.997871 17 O 5.410294 5.695528 6.286187 5.616782 3.108079 18 C 5.374763 4.077645 4.865331 2.997870 4.486927 19 O 6.286187 4.679692 5.410293 3.108079 5.616782 20 C 3.864537 3.335181 4.256621 3.724905 2.659313 21 H 3.751270 3.439299 4.495340 4.466936 2.616084 22 C 4.256621 2.801370 3.864536 2.659312 3.724905 23 H 4.495341 2.348670 3.751272 2.616085 4.466937 11 12 13 14 15 11 C 0.000000 12 H 1.086654 0.000000 13 C 1.403320 2.159856 0.000000 14 H 2.159856 2.482798 1.086654 0.000000 15 O 3.267570 3.361307 3.267570 3.361307 0.000000 16 C 3.483981 3.935795 2.988892 3.133801 1.400058 17 O 4.357339 4.768503 3.562700 3.406441 2.275263 18 C 2.988891 3.133801 3.483981 3.935794 1.400057 19 O 3.562699 3.406440 4.357339 4.768503 2.275263 20 C 3.166007 3.922882 2.840337 3.453727 2.321730 21 H 3.993210 4.861435 3.489450 4.118797 3.312698 22 C 2.840336 3.453727 3.166007 3.922882 2.321730 23 H 3.489451 4.118798 3.993211 4.861435 3.312697 16 17 18 19 20 16 C 0.000000 17 O 1.201733 0.000000 18 C 2.283621 3.418433 0.000000 19 O 3.418433 4.484773 1.201733 0.000000 20 C 1.479463 2.440332 2.317747 3.493787 0.000000 21 H 2.227259 2.824118 3.330876 4.474620 1.081652 22 C 2.317747 3.493787 1.479464 2.440332 1.393900 23 H 3.330875 4.474619 2.227259 2.824118 2.216785 21 22 23 21 H 0.000000 22 C 2.216785 0.000000 23 H 2.686106 1.081652 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 -2.397653 -0.779023 -0.579273 2 6 0 -1.310783 -1.365591 0.298002 3 6 0 -1.310782 1.365591 0.298001 4 6 0 -2.397653 0.779023 -0.579273 5 1 0 -2.324694 -1.175034 -1.597699 6 1 0 -3.357049 -1.142184 -0.187763 7 1 0 -2.324695 1.175034 -1.597699 8 1 0 -3.357049 1.142184 -0.187762 9 1 0 -1.157984 2.440266 0.231929 10 1 0 -1.157984 -2.440266 0.231930 11 6 0 -0.932887 0.701660 1.460740 12 1 0 -0.426545 1.241399 2.256427 13 6 0 -0.932887 -0.701660 1.460740 14 1 0 -0.426545 -1.241399 2.256427 15 8 0 2.069133 0.000000 0.377888 16 6 0 1.508245 -1.141811 -0.206778 17 8 0 1.936273 -2.242387 0.016126 18 6 0 1.508245 1.141811 -0.206778 19 8 0 1.936273 2.242387 0.016126 20 6 0 0.382077 -0.696950 -1.056870 21 1 0 0.005561 -1.343053 -1.838380 22 6 0 0.382077 0.696950 -1.056870 23 1 0 0.005561 1.343052 -1.838381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240364 0.8479309 0.6468204 ********************************************************************** 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 -- -19.20127 -19.14543 -19.14543 -10.32360 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23146 -10.22561 -10.22505 -10.21706 Alpha occ. eigenvalues -- -10.21688 -10.20984 -10.20932 -1.12093 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81558 -0.77179 -0.77021 Alpha occ. eigenvalues -- -0.68414 -0.64121 -0.62292 -0.61479 -0.57390 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43493 -0.42617 Alpha occ. eigenvalues -- -0.42028 -0.39955 -0.38854 -0.38176 -0.36453 Alpha occ. eigenvalues -- -0.35780 -0.34489 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26657 -0.24224 Alpha virt. eigenvalues -- -0.06775 -0.05264 0.01827 0.05337 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10260 0.10575 0.12018 0.13759 Alpha virt. eigenvalues -- 0.14171 0.15262 0.16668 0.17506 0.17706 Alpha virt. eigenvalues -- 0.19840 0.21249 0.22064 0.22444 0.25424 Alpha virt. eigenvalues -- 0.27491 0.27660 0.30575 0.32445 0.38994 Alpha virt. eigenvalues -- 0.39925 0.42230 0.44301 0.45572 0.46119 Alpha virt. eigenvalues -- 0.48472 0.49907 0.52368 0.54085 0.54213 Alpha virt. eigenvalues -- 0.55881 0.56261 0.57120 0.59322 0.61795 Alpha virt. eigenvalues -- 0.62010 0.63285 0.64370 0.65599 0.67823 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72979 0.75264 0.77413 Alpha virt. eigenvalues -- 0.77517 0.78682 0.81830 0.82097 0.82289 Alpha virt. eigenvalues -- 0.82949 0.83577 0.84458 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87616 0.89296 0.90769 0.92062 Alpha virt. eigenvalues -- 0.94366 0.94389 0.97264 0.99765 1.03092 Alpha virt. eigenvalues -- 1.04349 1.04437 1.07571 1.07803 1.08164 Alpha virt. eigenvalues -- 1.14986 1.15949 1.18246 1.19674 1.23772 Alpha virt. eigenvalues -- 1.24275 1.31781 1.35119 1.35613 1.37413 Alpha virt. eigenvalues -- 1.38489 1.40377 1.43685 1.45288 1.48607 Alpha virt. eigenvalues -- 1.50196 1.51635 1.52382 1.61579 1.63357 Alpha virt. eigenvalues -- 1.69149 1.71399 1.72031 1.73006 1.76317 Alpha virt. eigenvalues -- 1.77759 1.77917 1.79650 1.80460 1.82044 Alpha virt. eigenvalues -- 1.82444 1.84886 1.86001 1.86511 1.89835 Alpha virt. eigenvalues -- 1.92878 1.95323 1.96031 1.98625 2.01087 Alpha virt. eigenvalues -- 2.04068 2.05351 2.07172 2.08652 2.08801 Alpha virt. eigenvalues -- 2.13533 2.14460 2.22492 2.22562 2.26004 Alpha virt. eigenvalues -- 2.26710 2.29471 2.29544 2.31465 2.37112 Alpha virt. eigenvalues -- 2.37558 2.38755 2.41450 2.42277 2.46735 Alpha virt. eigenvalues -- 2.52133 2.57987 2.58164 2.62364 2.64355 Alpha virt. eigenvalues -- 2.65799 2.67077 2.67368 2.69233 2.69764 Alpha virt. eigenvalues -- 2.72650 2.81366 2.83421 2.89753 2.92092 Alpha virt. eigenvalues -- 2.99346 3.03270 3.08488 3.14582 3.23706 Alpha virt. eigenvalues -- 4.03913 4.09597 4.10944 4.17769 4.30249 Alpha virt. eigenvalues -- 4.34200 4.40753 4.41732 4.50944 4.54866 Alpha virt. eigenvalues -- 4.55469 4.74082 4.93965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061438 0.372835 -0.031946 0.327491 0.364435 0.375153 2 C 0.372835 4.989139 -0.021633 -0.031946 -0.033846 -0.035591 3 C -0.031946 -0.021633 4.989139 0.372835 0.001400 0.001682 4 C 0.327491 -0.031946 0.372835 5.061438 -0.029480 -0.032120 5 H 0.364435 -0.033846 0.001400 -0.029480 0.587124 -0.037949 6 H 0.375153 -0.035591 0.001682 -0.032120 -0.037949 0.570704 7 H -0.029480 0.001400 -0.033846 0.364435 -0.009556 0.004234 8 H -0.032120 0.001682 -0.035591 0.375153 0.004234 -0.011445 9 H 0.004713 0.000226 0.364716 -0.045654 -0.000143 -0.000094 10 H -0.045654 0.364716 0.000226 0.004713 -0.001299 -0.000720 11 C -0.028380 -0.042791 0.546595 -0.031219 0.000743 0.001667 12 H -0.000087 0.005498 -0.047001 0.005057 0.000012 -0.000002 13 C -0.031219 0.546595 -0.042791 -0.028380 0.003594 -0.005811 14 H 0.005057 -0.047001 0.005498 -0.000087 -0.000151 -0.000088 15 O -0.000007 -0.002034 -0.002034 -0.000007 0.000000 0.000000 16 C 0.000739 -0.005502 0.000233 0.000133 0.000255 -0.000028 17 O 0.000089 -0.002602 0.000023 0.000000 0.000004 -0.000001 18 C 0.000133 0.000233 -0.005502 0.000739 -0.000019 0.000002 19 O 0.000000 0.000023 -0.002602 0.000089 0.000000 0.000000 20 C -0.012715 0.100453 -0.018676 -0.010341 -0.005198 0.002097 21 H -0.003129 -0.009852 0.000941 -0.000388 0.004548 0.000061 22 C -0.010341 -0.018676 0.100453 -0.012715 0.001200 0.000186 23 H -0.000388 0.000941 -0.009852 -0.003129 -0.000242 0.000014 7 8 9 10 11 12 1 C -0.029480 -0.032120 0.004713 -0.045654 -0.028380 -0.000087 2 C 0.001400 0.001682 0.000226 0.364716 -0.042791 0.005498 3 C -0.033846 -0.035591 0.364716 0.000226 0.546595 -0.047001 4 C 0.364435 0.375153 -0.045654 0.004713 -0.031219 0.005057 5 H -0.009556 0.004234 -0.000143 -0.001299 0.000743 0.000012 6 H 0.004234 -0.011445 -0.000094 -0.000720 0.001667 -0.000002 7 H 0.587124 -0.037949 -0.001299 -0.000143 0.003594 -0.000151 8 H -0.037949 0.570704 -0.000720 -0.000094 -0.005811 -0.000088 9 H -0.001299 -0.000720 0.559469 -0.000004 -0.038226 -0.006577 10 H -0.000143 -0.000094 -0.000004 0.559469 0.006670 -0.000121 11 C 0.003594 -0.005811 -0.038226 0.006670 4.896174 0.372211 12 H -0.000151 -0.000088 -0.006577 -0.000121 0.372211 0.557544 13 C 0.000743 0.001667 0.006670 -0.038226 0.512081 -0.045376 14 H 0.000012 -0.000002 -0.000121 -0.006577 -0.045376 -0.006162 15 O 0.000000 0.000000 0.000071 0.000071 0.003599 -0.000308 16 C -0.000019 0.000002 -0.000021 -0.000207 -0.000918 -0.000066 17 O 0.000000 0.000000 0.000000 0.002782 0.000145 0.000002 18 C 0.000255 -0.000028 -0.000207 -0.000021 -0.002574 0.001554 19 O 0.000004 -0.000001 0.002782 0.000000 -0.002287 0.000302 20 C 0.001200 0.000186 0.001414 -0.013620 -0.029991 -0.000076 21 H -0.000242 0.000014 -0.000042 -0.000242 0.000616 0.000007 22 C -0.005198 0.002097 -0.013620 0.001414 -0.003716 0.000664 23 H 0.004548 0.000061 -0.000242 -0.000042 0.000291 -0.000073 13 14 15 16 17 18 1 C -0.031219 0.005057 -0.000007 0.000739 0.000089 0.000133 2 C 0.546595 -0.047001 -0.002034 -0.005502 -0.002602 0.000233 3 C -0.042791 0.005498 -0.002034 0.000233 0.000023 -0.005502 4 C -0.028380 -0.000087 -0.000007 0.000133 0.000000 0.000739 5 H 0.003594 -0.000151 0.000000 0.000255 0.000004 -0.000019 6 H -0.005811 -0.000088 0.000000 -0.000028 -0.000001 0.000002 7 H 0.000743 0.000012 0.000000 -0.000019 0.000000 0.000255 8 H 0.001667 -0.000002 0.000000 0.000002 0.000000 -0.000028 9 H 0.006670 -0.000121 0.000071 -0.000021 0.000000 -0.000207 10 H -0.038226 -0.006577 0.000071 -0.000207 0.002782 -0.000021 11 C 0.512081 -0.045376 0.003599 -0.000918 0.000145 -0.002574 12 H -0.045376 -0.006162 -0.000308 -0.000066 0.000002 0.001554 13 C 4.896173 0.372211 0.003599 -0.002574 -0.002287 -0.000918 14 H 0.372211 0.557544 -0.000308 0.001554 0.000302 -0.000066 15 O 0.003599 -0.000308 8.360847 0.215466 -0.065070 0.215466 16 C -0.002574 0.001554 0.215466 4.305779 0.610135 -0.025505 17 O -0.002287 0.000302 -0.065070 0.610135 7.984678 0.000060 18 C -0.000918 -0.000066 0.215466 -0.025505 0.000060 4.305779 19 O 0.000145 0.000002 -0.065070 0.000060 -0.000027 0.610135 20 C -0.003716 0.000664 -0.099415 0.325394 -0.074190 -0.030402 21 H 0.000291 -0.000073 0.002655 -0.026622 0.000416 0.003712 22 C -0.029991 -0.000076 -0.099415 -0.030402 0.003665 0.325394 23 H 0.000616 0.000007 0.002655 0.003712 -0.000034 -0.026622 19 20 21 22 23 1 C 0.000000 -0.012715 -0.003129 -0.010341 -0.000388 2 C 0.000023 0.100453 -0.009852 -0.018676 0.000941 3 C -0.002602 -0.018676 0.000941 0.100453 -0.009852 4 C 0.000089 -0.010341 -0.000388 -0.012715 -0.003129 5 H 0.000000 -0.005198 0.004548 0.001200 -0.000242 6 H 0.000000 0.002097 0.000061 0.000186 0.000014 7 H 0.000004 0.001200 -0.000242 -0.005198 0.004548 8 H -0.000001 0.000186 0.000014 0.002097 0.000061 9 H 0.002782 0.001414 -0.000042 -0.013620 -0.000242 10 H 0.000000 -0.013620 -0.000242 0.001414 -0.000042 11 C -0.002287 -0.029991 0.000616 -0.003716 0.000291 12 H 0.000302 -0.000076 0.000007 0.000664 -0.000073 13 C 0.000145 -0.003716 0.000291 -0.029991 0.000616 14 H 0.000002 0.000664 -0.000073 -0.000076 0.000007 15 O -0.065070 -0.099415 0.002655 -0.099415 0.002655 16 C 0.000060 0.325394 -0.026622 -0.030402 0.003712 17 O -0.000027 -0.074190 0.000416 0.003665 -0.000034 18 C 0.610135 -0.030402 0.003712 0.325394 -0.026622 19 O 7.984678 0.003665 -0.000034 -0.074190 0.000416 20 C 0.003665 5.396963 0.356143 0.368585 -0.030391 21 H -0.000034 0.356143 0.527651 -0.030391 -0.002600 22 C -0.074190 0.368585 -0.030391 5.396963 0.356143 23 H 0.000416 -0.030391 -0.002600 0.356143 0.527651 Mulliken charges: 1 1 C -0.286619 2 C -0.132266 3 C -0.132266 4 C -0.286619 5 H 0.150333 6 H 0.168049 7 H 0.150333 8 H 0.168049 9 H 0.166908 10 H 0.166908 11 C -0.113099 12 H 0.163237 13 C -0.113099 14 H 0.163237 15 O -0.470761 16 C 0.628400 17 O -0.458088 18 C 0.628400 19 O -0.458088 20 C -0.228034 21 H 0.176560 22 C -0.228035 23 H 0.176560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031763 2 C 0.034642 3 C 0.034642 4 C 0.031763 11 C 0.050138 13 C 0.050138 15 O -0.470761 16 C 0.628400 17 O -0.458088 18 C 0.628400 19 O -0.458088 20 C -0.051474 22 C -0.051474 Electronic spatial extent (au): = 1919.6771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9139 Y= 0.0000 Z= -1.5527 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1652 YY= -82.0840 ZZ= -69.1623 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6947 YY= -4.6135 ZZ= 8.3082 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7904 YYY= 0.0000 ZZZ= 1.7479 XYY= -27.6176 XXY= 0.0000 XXZ= -9.5751 XZZ= 7.9248 YZZ= 0.0000 YYZ= -1.0099 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3307 YYYY= -846.9602 ZZZZ= -371.7427 XXXY= 0.0000 XXXZ= -3.5668 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 14.3888 ZZZY= 0.0000 XXYY= -393.3908 XXZZ= -282.7495 YYZZ= -183.2075 XXYZ= 0.0000 YYXZ= 1.2217 ZZXY= 0.0000 N-N= 8.133946560175D+02 E-N=-3.054161030759D+03 KE= 6.071007564295D+02 1\1\GINC-CX1-15-34-2\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\10-Feb-2 014\0\\# opt=(calcfc,tight,ts) freq rb3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9\\Title Card Required\\0,1\C,-2.4207026601,- 0.7794097579,-0.5183662056\C,-1.3089519485,-1.3657444913,0.3273179505\ C,-1.3093122568,1.365438279,0.3270355502\C,-2.4209086208,0.7786353976, -0.5185268254\H,-2.3770392777,-1.1755205072,-1.5384303877\H,-3.3683830 433,-1.142653224,-0.0993631723\H,-2.3773504257,1.1745474304,-1.5386726 646\H,-3.3686846173,1.1417147604,-0.0995979366\H,-1.1586214137,2.44012 55324,0.2564816705\H,-1.1579764788,-2.4404062899,0.2569853757\C,-0.898 0141093,0.7016802269,1.4784822945\H,-0.3690486394,1.2415693841,2.25920 75672\C,-0.8978285543,-0.7016399793,1.478627113\H,-0.3687202672,-1.241 2281353,2.2594637085\O,2.0716820154,0.0002921942,0.3097331401\C,1.4943 471224,-1.1416534945,-0.2584269428\O,1.9287603151,-2.2421503063,-0.047 8237403\C,1.4940452008,1.1419677815,-0.258662152\O,1.9281670249,2.2426 229753,-0.0482859867\C,0.3441156541,-0.6970293931,-1.0757939271\H,-0.0 546564473,-1.3432644774,-1.8460745384\C,0.3439310903,0.6968709536,-1.0 759374346\H,-0.0550106627,1.3428411406,-1.8463524561\\Version=ES64L-G0 9RevD.01\State=1-A\HF=-612.6833958\RMSD=5.028e-10\RMSF=2.950e-06\Dipol e=-2.3433192,-0.0003662,-0.543636\Quadrupole=-2.7693226,-3.4300327,6.1 993553,0.0000627,-0.2604978,0.000958\PG=C01 [X(C10H10O3)]\\@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 1 hours 44 minutes 6.4 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 09:19:30 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=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=1,7=10,10=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,-2.4207026601,-0.7794097579,-0.5183662056 C,0,-1.3089519485,-1.3657444913,0.3273179505 C,0,-1.3093122568,1.365438279,0.3270355502 C,0,-2.4209086208,0.7786353976,-0.5185268254 H,0,-2.3770392777,-1.1755205072,-1.5384303877 H,0,-3.3683830433,-1.142653224,-0.0993631723 H,0,-2.3773504257,1.1745474304,-1.5386726646 H,0,-3.3686846173,1.1417147604,-0.0995979366 H,0,-1.1586214137,2.4401255324,0.2564816705 H,0,-1.1579764788,-2.4404062899,0.2569853757 C,0,-0.8980141093,0.7016802269,1.4784822945 H,0,-0.3690486394,1.2415693841,2.2592075672 C,0,-0.8978285543,-0.7016399793,1.478627113 H,0,-0.3687202672,-1.2412281353,2.2594637085 O,0,2.0716820154,0.0002921942,0.3097331401 C,0,1.4943471224,-1.1416534945,-0.2584269428 O,0,1.9287603151,-2.2421503063,-0.0478237403 C,0,1.4940452008,1.1419677815,-0.258662152 O,0,1.9281670249,2.2426229753,-0.0482859867 C,0,0.3441156541,-0.6970293931,-1.0757939271 H,0,-0.0546564473,-1.3432644774,-1.8460745384 C,0,0.3439310903,0.6968709536,-1.0759374346 H,0,-0.0550106627,1.3428411406,-1.8463524561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.558 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3912 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.269 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5149 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3912 calculate D2E/DX2 analytically ! ! R11 R(3,22) 2.269 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.098 calculate D2E/DX2 analytically ! ! R14 R(5,21) 2.3487 calculate D2E/DX2 analytically ! ! R15 R(7,23) 2.3487 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.4033 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0867 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4001 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4001 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.2017 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.4795 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.2017 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.4795 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0817 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.3939 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7802 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.5312 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 106.9976 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.1989 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.3142 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.676 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 116.6318 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 119.6088 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 94.3232 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 118.9606 calculate D2E/DX2 analytically ! ! A11 A(10,2,20) 98.6328 calculate D2E/DX2 analytically ! ! A12 A(13,2,20) 98.9609 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 116.6318 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 119.6088 calculate D2E/DX2 analytically ! ! A15 A(4,3,22) 94.3232 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 118.9606 calculate D2E/DX2 analytically ! ! A17 A(9,3,22) 98.6329 calculate D2E/DX2 analytically ! ! A18 A(11,3,22) 98.9609 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7802 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.1989 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.3142 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.5311 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 106.9976 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.676 calculate D2E/DX2 analytically ! ! A25 A(1,5,21) 100.7931 calculate D2E/DX2 analytically ! ! A26 A(4,7,23) 100.7931 calculate D2E/DX2 analytically ! ! A27 A(3,11,12) 120.0993 calculate D2E/DX2 analytically ! ! A28 A(3,11,13) 118.504 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 119.7818 calculate D2E/DX2 analytically ! ! A30 A(2,13,11) 118.504 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 120.0993 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 119.7818 calculate D2E/DX2 analytically ! ! A33 A(16,15,18) 109.2827 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 121.7859 calculate D2E/DX2 analytically ! ! A35 A(15,16,20) 107.4381 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 130.7742 calculate D2E/DX2 analytically ! ! A37 A(15,18,19) 121.7859 calculate D2E/DX2 analytically ! ! A38 A(15,18,22) 107.4381 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 130.7742 calculate D2E/DX2 analytically ! ! A40 A(2,20,16) 97.8282 calculate D2E/DX2 analytically ! ! A41 A(2,20,21) 89.7536 calculate D2E/DX2 analytically ! ! A42 A(2,20,22) 107.1384 calculate D2E/DX2 analytically ! ! A43 A(16,20,21) 120.0338 calculate D2E/DX2 analytically ! ! A44 A(16,20,22) 107.4991 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 126.6789 calculate D2E/DX2 analytically ! ! A46 A(5,21,20) 103.2142 calculate D2E/DX2 analytically ! ! A47 A(3,22,18) 97.8282 calculate D2E/DX2 analytically ! ! A48 A(3,22,20) 107.1384 calculate D2E/DX2 analytically ! ! A49 A(3,22,23) 89.7537 calculate D2E/DX2 analytically ! ! A50 A(18,22,20) 107.4991 calculate D2E/DX2 analytically ! ! A51 A(18,22,23) 120.0338 calculate D2E/DX2 analytically ! ! A52 A(20,22,23) 126.6788 calculate D2E/DX2 analytically ! ! A53 A(7,23,22) 103.2142 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -171.2796 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 33.4896 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) -69.3738 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -46.1047 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 158.6646 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,20) 55.8012 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 68.4892 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -86.7415 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,20) 170.3951 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.8114 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -118.8916 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.8114 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.297 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 118.8917 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.2969 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,21) -35.8271 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,21) 90.2391 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,21) -151.2514 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,11) -35.3746 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,14) 159.1392 calculate D2E/DX2 analytically ! ! D24 D(10,2,13,11) 169.9687 calculate D2E/DX2 analytically ! ! D25 D(10,2,13,14) 4.4825 calculate D2E/DX2 analytically ! ! D26 D(20,2,13,11) 64.8429 calculate D2E/DX2 analytically ! ! D27 D(20,2,13,14) -100.6433 calculate D2E/DX2 analytically ! ! D28 D(1,2,20,16) 175.6556 calculate D2E/DX2 analytically ! ! D29 D(1,2,20,21) -64.0375 calculate D2E/DX2 analytically ! ! D30 D(1,2,20,22) 64.5542 calculate D2E/DX2 analytically ! ! D31 D(10,2,20,16) -66.5589 calculate D2E/DX2 analytically ! ! D32 D(10,2,20,21) 53.748 calculate D2E/DX2 analytically ! ! D33 D(10,2,20,22) -177.6603 calculate D2E/DX2 analytically ! ! D34 D(13,2,20,16) 54.7564 calculate D2E/DX2 analytically ! ! D35 D(13,2,20,21) 175.0634 calculate D2E/DX2 analytically ! ! D36 D(13,2,20,22) -56.3449 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 171.2797 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,7) 46.1047 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,8) -68.4892 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) -33.4897 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,7) -158.6647 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,8) 86.7414 calculate D2E/DX2 analytically ! ! D43 D(22,3,4,1) 69.3737 calculate D2E/DX2 analytically ! ! D44 D(22,3,4,7) -55.8013 calculate D2E/DX2 analytically ! ! D45 D(22,3,4,8) -170.3951 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,12) -159.1392 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,13) 35.3747 calculate D2E/DX2 analytically ! ! D48 D(9,3,11,12) -4.4825 calculate D2E/DX2 analytically ! ! D49 D(9,3,11,13) -169.9687 calculate D2E/DX2 analytically ! ! D50 D(22,3,11,12) 100.6433 calculate D2E/DX2 analytically ! ! D51 D(22,3,11,13) -64.8429 calculate D2E/DX2 analytically ! ! D52 D(4,3,22,18) -175.6556 calculate D2E/DX2 analytically ! ! D53 D(4,3,22,20) -64.5542 calculate D2E/DX2 analytically ! ! D54 D(4,3,22,23) 64.0375 calculate D2E/DX2 analytically ! ! D55 D(9,3,22,18) 66.5589 calculate D2E/DX2 analytically ! ! D56 D(9,3,22,20) 177.6603 calculate D2E/DX2 analytically ! ! D57 D(9,3,22,23) -53.748 calculate D2E/DX2 analytically ! ! D58 D(11,3,22,18) -54.7564 calculate D2E/DX2 analytically ! ! D59 D(11,3,22,20) 56.3449 calculate D2E/DX2 analytically ! ! D60 D(11,3,22,23) -175.0634 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,23) -90.2391 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,23) 35.8271 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,23) 151.2514 calculate D2E/DX2 analytically ! ! D64 D(1,5,21,20) -18.3799 calculate D2E/DX2 analytically ! ! D65 D(4,7,23,22) 18.3798 calculate D2E/DX2 analytically ! ! D66 D(3,11,13,2) 0.0 calculate D2E/DX2 analytically ! ! D67 D(3,11,13,14) 165.5334 calculate D2E/DX2 analytically ! ! D68 D(12,11,13,2) -165.5335 calculate D2E/DX2 analytically ! ! D69 D(12,11,13,14) 0.0 calculate D2E/DX2 analytically ! ! D70 D(18,15,16,17) 171.297 calculate D2E/DX2 analytically ! ! D71 D(18,15,16,20) -9.1386 calculate D2E/DX2 analytically ! ! D72 D(16,15,18,19) -171.297 calculate D2E/DX2 analytically ! ! D73 D(16,15,18,22) 9.1386 calculate D2E/DX2 analytically ! ! D74 D(15,16,20,2) -105.2775 calculate D2E/DX2 analytically ! ! D75 D(15,16,20,21) 160.4517 calculate D2E/DX2 analytically ! ! D76 D(15,16,20,22) 5.5301 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,2) 74.2336 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -20.0372 calculate D2E/DX2 analytically ! ! D79 D(17,16,20,22) -174.9588 calculate D2E/DX2 analytically ! ! D80 D(15,18,22,3) 105.2775 calculate D2E/DX2 analytically ! ! D81 D(15,18,22,20) -5.5302 calculate D2E/DX2 analytically ! ! D82 D(15,18,22,23) -160.4516 calculate D2E/DX2 analytically ! ! D83 D(19,18,22,3) -74.2336 calculate D2E/DX2 analytically ! ! D84 D(19,18,22,20) 174.9588 calculate D2E/DX2 analytically ! ! D85 D(19,18,22,23) 20.0373 calculate D2E/DX2 analytically ! ! D86 D(2,20,21,5) 36.8174 calculate D2E/DX2 analytically ! ! D87 D(16,20,21,5) 135.725 calculate D2E/DX2 analytically ! ! D88 D(22,20,21,5) -74.5431 calculate D2E/DX2 analytically ! ! D89 D(2,20,22,3) 0.0 calculate D2E/DX2 analytically ! ! D90 D(2,20,22,18) 104.2807 calculate D2E/DX2 analytically ! ! D91 D(2,20,22,23) -102.9481 calculate D2E/DX2 analytically ! ! D92 D(16,20,22,3) -104.2807 calculate D2E/DX2 analytically ! ! D93 D(16,20,22,18) 0.0 calculate D2E/DX2 analytically ! ! D94 D(16,20,22,23) 152.7712 calculate D2E/DX2 analytically ! ! D95 D(21,20,22,3) 102.948 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,18) -152.7713 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,23) -0.0001 calculate D2E/DX2 analytically ! ! D98 D(3,22,23,7) -36.8173 calculate D2E/DX2 analytically ! ! D99 D(18,22,23,7) -135.725 calculate D2E/DX2 analytically ! ! D100 D(20,22,23,7) 74.5432 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 -2.420703 -0.779410 -0.518366 2 6 0 -1.308952 -1.365744 0.327318 3 6 0 -1.309312 1.365438 0.327036 4 6 0 -2.420909 0.778635 -0.518527 5 1 0 -2.377039 -1.175521 -1.538430 6 1 0 -3.368383 -1.142653 -0.099363 7 1 0 -2.377350 1.174547 -1.538673 8 1 0 -3.368685 1.141715 -0.099598 9 1 0 -1.158621 2.440126 0.256482 10 1 0 -1.157976 -2.440406 0.256985 11 6 0 -0.898014 0.701680 1.478482 12 1 0 -0.369049 1.241569 2.259208 13 6 0 -0.897829 -0.701640 1.478627 14 1 0 -0.368720 -1.241228 2.259464 15 8 0 2.071682 0.000292 0.309733 16 6 0 1.494347 -1.141653 -0.258427 17 8 0 1.928760 -2.242150 -0.047824 18 6 0 1.494045 1.141968 -0.258662 19 8 0 1.928167 2.242623 -0.048286 20 6 0 0.344116 -0.697029 -1.075794 21 1 0 -0.054656 -1.343264 -1.846075 22 6 0 0.343931 0.696871 -1.075937 23 1 0 -0.055011 1.342841 -1.846352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514912 0.000000 3 C 2.559349 2.731183 0.000000 4 C 1.558045 2.559349 1.514912 0.000000 5 H 1.095144 2.158243 3.328134 2.204734 0.000000 6 H 1.098002 2.114966 3.272936 2.182832 1.747786 7 H 2.204734 3.328135 2.158243 1.095144 2.350068 8 H 2.182832 3.272936 2.114966 1.098002 2.902271 9 H 3.543818 3.809497 1.087492 2.225883 4.216533 10 H 2.225883 1.087492 3.809496 3.543818 2.511885 11 C 2.915409 2.401727 1.391248 2.512603 3.848787 12 H 4.001069 3.378417 2.152377 3.484286 4.929138 13 C 2.512603 1.391248 2.401727 2.915409 3.393415 14 H 3.484286 2.152377 3.378417 4.001069 4.296704 15 O 4.634135 3.646238 3.646237 4.634135 4.958766 16 C 3.940356 2.872595 3.806413 4.368568 4.077645 17 O 4.612900 3.375144 4.862132 5.316609 4.679692 18 C 4.368568 3.806414 2.872594 3.940356 4.689761 19 O 5.316608 4.862133 3.375143 4.612900 5.695528 20 C 2.821654 2.269038 2.992579 3.183315 2.801369 21 H 2.771086 2.509462 3.692376 3.444415 2.348669 22 C 3.183314 2.992579 2.269037 2.821654 3.335181 23 H 3.444415 3.692377 2.509462 2.771087 3.439299 6 7 8 9 10 6 H 0.000000 7 H 2.902271 0.000000 8 H 2.284368 1.747786 0.000000 9 H 4.224450 2.511885 2.587864 0.000000 10 H 2.587865 4.216533 4.224449 4.880532 0.000000 11 C 3.463219 3.393415 2.964487 2.140886 3.381175 12 H 4.499264 4.296704 3.817296 2.463914 4.264768 13 C 2.964487 3.848787 3.463218 3.381175 2.140886 14 H 3.817297 4.929139 4.499264 4.264768 2.463914 15 O 5.573867 4.958767 5.573866 4.048516 4.048516 16 C 4.865331 4.689761 5.374763 4.486927 2.997871 17 O 5.410294 5.695528 6.286187 5.616782 3.108079 18 C 5.374763 4.077645 4.865331 2.997870 4.486927 19 O 6.286187 4.679692 5.410293 3.108079 5.616782 20 C 3.864537 3.335181 4.256621 3.724905 2.659313 21 H 3.751270 3.439299 4.495340 4.466936 2.616084 22 C 4.256621 2.801370 3.864536 2.659312 3.724905 23 H 4.495341 2.348670 3.751272 2.616085 4.466937 11 12 13 14 15 11 C 0.000000 12 H 1.086654 0.000000 13 C 1.403320 2.159856 0.000000 14 H 2.159856 2.482798 1.086654 0.000000 15 O 3.267570 3.361307 3.267570 3.361307 0.000000 16 C 3.483981 3.935795 2.988892 3.133801 1.400058 17 O 4.357339 4.768503 3.562700 3.406441 2.275263 18 C 2.988891 3.133801 3.483981 3.935794 1.400057 19 O 3.562699 3.406440 4.357339 4.768503 2.275263 20 C 3.166007 3.922882 2.840337 3.453727 2.321730 21 H 3.993210 4.861435 3.489450 4.118797 3.312698 22 C 2.840336 3.453727 3.166007 3.922882 2.321730 23 H 3.489451 4.118798 3.993211 4.861435 3.312697 16 17 18 19 20 16 C 0.000000 17 O 1.201733 0.000000 18 C 2.283621 3.418433 0.000000 19 O 3.418433 4.484773 1.201733 0.000000 20 C 1.479463 2.440332 2.317747 3.493787 0.000000 21 H 2.227259 2.824118 3.330876 4.474620 1.081652 22 C 2.317747 3.493787 1.479464 2.440332 1.393900 23 H 3.330875 4.474619 2.227259 2.824118 2.216785 21 22 23 21 H 0.000000 22 C 2.216785 0.000000 23 H 2.686106 1.081652 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 -2.397653 -0.779023 -0.579273 2 6 0 -1.310783 -1.365591 0.298002 3 6 0 -1.310782 1.365591 0.298001 4 6 0 -2.397653 0.779023 -0.579273 5 1 0 -2.324694 -1.175034 -1.597699 6 1 0 -3.357049 -1.142184 -0.187763 7 1 0 -2.324695 1.175034 -1.597699 8 1 0 -3.357049 1.142184 -0.187762 9 1 0 -1.157984 2.440266 0.231929 10 1 0 -1.157984 -2.440266 0.231930 11 6 0 -0.932887 0.701660 1.460740 12 1 0 -0.426545 1.241399 2.256427 13 6 0 -0.932887 -0.701660 1.460740 14 1 0 -0.426545 -1.241399 2.256427 15 8 0 2.069133 0.000000 0.377888 16 6 0 1.508245 -1.141811 -0.206778 17 8 0 1.936273 -2.242387 0.016126 18 6 0 1.508245 1.141811 -0.206778 19 8 0 1.936273 2.242387 0.016126 20 6 0 0.382077 -0.696950 -1.056870 21 1 0 0.005561 -1.343053 -1.838380 22 6 0 0.382077 0.696950 -1.056870 23 1 0 0.005561 1.343052 -1.838381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240364 0.8479309 0.6468204 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 813.3946560175 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395769 A.U. after 1 cycles NFock= 1 Conv=0.26D-09 -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=274643706. 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 8.46D+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= 3.26D+01 6.83D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.45D-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. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.64D-05. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.51D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.81D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 415 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 -- -19.20127 -19.14543 -19.14543 -10.32360 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23146 -10.22561 -10.22505 -10.21706 Alpha occ. eigenvalues -- -10.21688 -10.20984 -10.20932 -1.12093 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81558 -0.77179 -0.77021 Alpha occ. eigenvalues -- -0.68414 -0.64121 -0.62292 -0.61479 -0.57390 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43493 -0.42617 Alpha occ. eigenvalues -- -0.42028 -0.39955 -0.38854 -0.38176 -0.36453 Alpha occ. eigenvalues -- -0.35780 -0.34489 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26657 -0.24224 Alpha virt. eigenvalues -- -0.06775 -0.05264 0.01827 0.05337 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10260 0.10575 0.12018 0.13759 Alpha virt. eigenvalues -- 0.14171 0.15262 0.16668 0.17506 0.17706 Alpha virt. eigenvalues -- 0.19840 0.21249 0.22064 0.22444 0.25424 Alpha virt. eigenvalues -- 0.27491 0.27660 0.30575 0.32445 0.38994 Alpha virt. eigenvalues -- 0.39925 0.42230 0.44301 0.45572 0.46119 Alpha virt. eigenvalues -- 0.48472 0.49907 0.52368 0.54085 0.54213 Alpha virt. eigenvalues -- 0.55881 0.56261 0.57120 0.59322 0.61795 Alpha virt. eigenvalues -- 0.62010 0.63285 0.64370 0.65599 0.67823 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72979 0.75264 0.77413 Alpha virt. eigenvalues -- 0.77517 0.78682 0.81830 0.82097 0.82289 Alpha virt. eigenvalues -- 0.82949 0.83577 0.84458 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87616 0.89296 0.90769 0.92062 Alpha virt. eigenvalues -- 0.94366 0.94389 0.97264 0.99765 1.03092 Alpha virt. eigenvalues -- 1.04349 1.04437 1.07571 1.07803 1.08164 Alpha virt. eigenvalues -- 1.14986 1.15949 1.18246 1.19674 1.23772 Alpha virt. eigenvalues -- 1.24275 1.31781 1.35119 1.35613 1.37413 Alpha virt. eigenvalues -- 1.38489 1.40377 1.43685 1.45288 1.48607 Alpha virt. eigenvalues -- 1.50196 1.51635 1.52382 1.61579 1.63357 Alpha virt. eigenvalues -- 1.69149 1.71399 1.72031 1.73006 1.76317 Alpha virt. eigenvalues -- 1.77759 1.77917 1.79650 1.80460 1.82044 Alpha virt. eigenvalues -- 1.82444 1.84886 1.86001 1.86511 1.89835 Alpha virt. eigenvalues -- 1.92878 1.95323 1.96031 1.98625 2.01087 Alpha virt. eigenvalues -- 2.04068 2.05351 2.07172 2.08652 2.08801 Alpha virt. eigenvalues -- 2.13533 2.14460 2.22492 2.22562 2.26004 Alpha virt. eigenvalues -- 2.26710 2.29471 2.29544 2.31465 2.37112 Alpha virt. eigenvalues -- 2.37558 2.38755 2.41450 2.42277 2.46735 Alpha virt. eigenvalues -- 2.52133 2.57987 2.58164 2.62364 2.64355 Alpha virt. eigenvalues -- 2.65799 2.67077 2.67368 2.69233 2.69764 Alpha virt. eigenvalues -- 2.72650 2.81366 2.83421 2.89753 2.92092 Alpha virt. eigenvalues -- 2.99346 3.03270 3.08488 3.14582 3.23706 Alpha virt. eigenvalues -- 4.03913 4.09597 4.10944 4.17769 4.30249 Alpha virt. eigenvalues -- 4.34200 4.40753 4.41732 4.50944 4.54866 Alpha virt. eigenvalues -- 4.55469 4.74082 4.93965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061438 0.372835 -0.031946 0.327491 0.364435 0.375153 2 C 0.372835 4.989138 -0.021633 -0.031946 -0.033846 -0.035591 3 C -0.031946 -0.021633 4.989139 0.372835 0.001400 0.001682 4 C 0.327491 -0.031946 0.372835 5.061438 -0.029480 -0.032120 5 H 0.364435 -0.033846 0.001400 -0.029480 0.587124 -0.037949 6 H 0.375153 -0.035591 0.001682 -0.032120 -0.037949 0.570704 7 H -0.029480 0.001400 -0.033846 0.364435 -0.009556 0.004234 8 H -0.032120 0.001682 -0.035591 0.375153 0.004234 -0.011445 9 H 0.004713 0.000226 0.364716 -0.045654 -0.000143 -0.000094 10 H -0.045654 0.364716 0.000226 0.004713 -0.001299 -0.000720 11 C -0.028380 -0.042791 0.546595 -0.031219 0.000743 0.001667 12 H -0.000087 0.005498 -0.047001 0.005057 0.000012 -0.000002 13 C -0.031219 0.546595 -0.042791 -0.028380 0.003594 -0.005811 14 H 0.005057 -0.047001 0.005498 -0.000087 -0.000151 -0.000088 15 O -0.000007 -0.002034 -0.002034 -0.000007 0.000000 0.000000 16 C 0.000739 -0.005502 0.000233 0.000133 0.000255 -0.000028 17 O 0.000089 -0.002602 0.000023 0.000000 0.000004 -0.000001 18 C 0.000133 0.000233 -0.005502 0.000739 -0.000019 0.000002 19 O 0.000000 0.000023 -0.002602 0.000089 0.000000 0.000000 20 C -0.012715 0.100453 -0.018676 -0.010341 -0.005198 0.002097 21 H -0.003129 -0.009852 0.000941 -0.000388 0.004548 0.000061 22 C -0.010341 -0.018676 0.100453 -0.012715 0.001200 0.000186 23 H -0.000388 0.000941 -0.009852 -0.003129 -0.000242 0.000014 7 8 9 10 11 12 1 C -0.029480 -0.032120 0.004713 -0.045654 -0.028380 -0.000087 2 C 0.001400 0.001682 0.000226 0.364716 -0.042791 0.005498 3 C -0.033846 -0.035591 0.364716 0.000226 0.546595 -0.047001 4 C 0.364435 0.375153 -0.045654 0.004713 -0.031219 0.005057 5 H -0.009556 0.004234 -0.000143 -0.001299 0.000743 0.000012 6 H 0.004234 -0.011445 -0.000094 -0.000720 0.001667 -0.000002 7 H 0.587124 -0.037949 -0.001299 -0.000143 0.003594 -0.000151 8 H -0.037949 0.570704 -0.000720 -0.000094 -0.005811 -0.000088 9 H -0.001299 -0.000720 0.559469 -0.000004 -0.038226 -0.006577 10 H -0.000143 -0.000094 -0.000004 0.559469 0.006670 -0.000121 11 C 0.003594 -0.005811 -0.038226 0.006670 4.896174 0.372211 12 H -0.000151 -0.000088 -0.006577 -0.000121 0.372211 0.557544 13 C 0.000743 0.001667 0.006670 -0.038226 0.512081 -0.045376 14 H 0.000012 -0.000002 -0.000121 -0.006577 -0.045376 -0.006162 15 O 0.000000 0.000000 0.000071 0.000071 0.003599 -0.000308 16 C -0.000019 0.000002 -0.000021 -0.000207 -0.000918 -0.000066 17 O 0.000000 0.000000 0.000000 0.002782 0.000145 0.000002 18 C 0.000255 -0.000028 -0.000207 -0.000021 -0.002574 0.001554 19 O 0.000004 -0.000001 0.002782 0.000000 -0.002287 0.000302 20 C 0.001200 0.000186 0.001414 -0.013620 -0.029991 -0.000076 21 H -0.000242 0.000014 -0.000042 -0.000242 0.000616 0.000007 22 C -0.005198 0.002097 -0.013620 0.001414 -0.003716 0.000664 23 H 0.004548 0.000061 -0.000242 -0.000042 0.000291 -0.000073 13 14 15 16 17 18 1 C -0.031219 0.005057 -0.000007 0.000739 0.000089 0.000133 2 C 0.546595 -0.047001 -0.002034 -0.005502 -0.002602 0.000233 3 C -0.042791 0.005498 -0.002034 0.000233 0.000023 -0.005502 4 C -0.028380 -0.000087 -0.000007 0.000133 0.000000 0.000739 5 H 0.003594 -0.000151 0.000000 0.000255 0.000004 -0.000019 6 H -0.005811 -0.000088 0.000000 -0.000028 -0.000001 0.000002 7 H 0.000743 0.000012 0.000000 -0.000019 0.000000 0.000255 8 H 0.001667 -0.000002 0.000000 0.000002 0.000000 -0.000028 9 H 0.006670 -0.000121 0.000071 -0.000021 0.000000 -0.000207 10 H -0.038226 -0.006577 0.000071 -0.000207 0.002782 -0.000021 11 C 0.512081 -0.045376 0.003599 -0.000918 0.000145 -0.002574 12 H -0.045376 -0.006162 -0.000308 -0.000066 0.000002 0.001554 13 C 4.896173 0.372211 0.003599 -0.002574 -0.002287 -0.000918 14 H 0.372211 0.557544 -0.000308 0.001554 0.000302 -0.000066 15 O 0.003599 -0.000308 8.360847 0.215466 -0.065070 0.215466 16 C -0.002574 0.001554 0.215466 4.305779 0.610135 -0.025505 17 O -0.002287 0.000302 -0.065070 0.610135 7.984678 0.000060 18 C -0.000918 -0.000066 0.215466 -0.025505 0.000060 4.305779 19 O 0.000145 0.000002 -0.065070 0.000060 -0.000027 0.610135 20 C -0.003716 0.000664 -0.099415 0.325394 -0.074190 -0.030402 21 H 0.000291 -0.000073 0.002655 -0.026622 0.000416 0.003712 22 C -0.029991 -0.000076 -0.099415 -0.030402 0.003665 0.325394 23 H 0.000616 0.000007 0.002655 0.003712 -0.000034 -0.026622 19 20 21 22 23 1 C 0.000000 -0.012715 -0.003129 -0.010341 -0.000388 2 C 0.000023 0.100453 -0.009852 -0.018676 0.000941 3 C -0.002602 -0.018676 0.000941 0.100453 -0.009852 4 C 0.000089 -0.010341 -0.000388 -0.012715 -0.003129 5 H 0.000000 -0.005198 0.004548 0.001200 -0.000242 6 H 0.000000 0.002097 0.000061 0.000186 0.000014 7 H 0.000004 0.001200 -0.000242 -0.005198 0.004548 8 H -0.000001 0.000186 0.000014 0.002097 0.000061 9 H 0.002782 0.001414 -0.000042 -0.013620 -0.000242 10 H 0.000000 -0.013620 -0.000242 0.001414 -0.000042 11 C -0.002287 -0.029991 0.000616 -0.003716 0.000291 12 H 0.000302 -0.000076 0.000007 0.000664 -0.000073 13 C 0.000145 -0.003716 0.000291 -0.029991 0.000616 14 H 0.000002 0.000664 -0.000073 -0.000076 0.000007 15 O -0.065070 -0.099415 0.002655 -0.099415 0.002655 16 C 0.000060 0.325394 -0.026622 -0.030402 0.003712 17 O -0.000027 -0.074190 0.000416 0.003665 -0.000034 18 C 0.610135 -0.030402 0.003712 0.325394 -0.026622 19 O 7.984678 0.003665 -0.000034 -0.074190 0.000416 20 C 0.003665 5.396963 0.356143 0.368585 -0.030391 21 H -0.000034 0.356143 0.527651 -0.030391 -0.002600 22 C -0.074190 0.368585 -0.030391 5.396963 0.356143 23 H 0.000416 -0.030391 -0.002600 0.356143 0.527651 Mulliken charges: 1 1 C -0.286619 2 C -0.132266 3 C -0.132266 4 C -0.286619 5 H 0.150333 6 H 0.168049 7 H 0.150333 8 H 0.168049 9 H 0.166908 10 H 0.166908 11 C -0.113099 12 H 0.163237 13 C -0.113099 14 H 0.163237 15 O -0.470761 16 C 0.628400 17 O -0.458088 18 C 0.628400 19 O -0.458088 20 C -0.228035 21 H 0.176560 22 C -0.228035 23 H 0.176560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031763 2 C 0.034642 3 C 0.034642 4 C 0.031763 11 C 0.050138 13 C 0.050138 15 O -0.470761 16 C 0.628400 17 O -0.458088 18 C 0.628400 19 O -0.458088 20 C -0.051474 22 C -0.051474 APT charges: 1 1 C 0.074642 2 C 0.114507 3 C 0.114507 4 C 0.074642 5 H -0.020098 6 H -0.024342 7 H -0.020098 8 H -0.024342 9 H 0.003874 10 H 0.003874 11 C -0.096442 12 H 0.048098 13 C -0.096442 14 H 0.048098 15 O -0.751946 16 C 1.079527 17 O -0.706599 18 C 1.079526 19 O -0.706599 20 C -0.140755 21 H 0.043561 22 C -0.140754 23 H 0.043561 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030203 2 C 0.118381 3 C 0.118381 4 C 0.030203 11 C -0.048344 13 C -0.048344 15 O -0.751946 16 C 1.079527 17 O -0.706599 18 C 1.079526 19 O -0.706599 20 C -0.097194 22 C -0.097193 Electronic spatial extent (au): = 1919.6771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9139 Y= 0.0000 Z= -1.5527 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1652 YY= -82.0840 ZZ= -69.1623 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6947 YY= -4.6135 ZZ= 8.3082 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7904 YYY= 0.0000 ZZZ= 1.7479 XYY= -27.6176 XXY= 0.0000 XXZ= -9.5751 XZZ= 7.9248 YZZ= 0.0000 YYZ= -1.0099 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3307 YYYY= -846.9602 ZZZZ= -371.7427 XXXY= 0.0000 XXXZ= -3.5668 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 14.3888 ZZZY= 0.0000 XXYY= -393.3908 XXZZ= -282.7495 YYZZ= -183.2075 XXYZ= 0.0000 YYXZ= 1.2217 ZZXY= 0.0000 N-N= 8.133946560175D+02 E-N=-3.054161030942D+03 KE= 6.071007565264D+02 Exact polarizability: 116.714 0.000 120.943 -1.885 0.000 93.071 Approx polarizability: 182.075 0.000 232.724 -16.712 0.000 170.760 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 --- -446.7520 -2.7788 0.0001 0.0007 0.0008 5.8205 Low frequencies --- 6.8692 57.9154 119.0162 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2918199 24.0869121 7.2831410 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 -- -446.7520 57.9142 119.0160 Red. masses -- 7.5585 4.3199 6.1625 Frc consts -- 0.8888 0.0085 0.0514 IR Inten -- 1.4591 1.2535 0.1829 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.11 0.13 -0.03 0.12 -0.03 2 6 0.28 0.09 -0.24 0.05 0.02 0.14 -0.17 0.03 0.09 3 6 0.28 -0.09 -0.24 -0.05 0.02 -0.14 0.17 0.03 -0.09 4 6 0.01 0.00 -0.01 0.01 -0.11 -0.13 0.03 0.12 0.03 5 1 -0.13 0.01 -0.02 -0.10 -0.28 0.19 0.08 0.15 -0.03 6 1 0.10 -0.02 0.17 0.02 -0.03 0.27 -0.10 0.15 -0.18 7 1 -0.13 -0.01 -0.02 0.10 -0.28 -0.19 -0.08 0.15 0.03 8 1 0.10 0.02 0.17 -0.02 -0.03 -0.27 0.10 0.15 0.18 9 1 0.16 -0.07 -0.14 -0.12 0.03 -0.22 0.31 0.00 -0.15 10 1 0.16 0.07 -0.14 0.12 0.03 0.22 -0.31 0.00 0.15 11 6 0.01 -0.06 0.02 -0.05 0.15 -0.06 0.10 0.05 -0.04 12 1 -0.23 0.01 0.12 -0.09 0.26 -0.10 0.18 0.03 -0.09 13 6 0.01 0.06 0.02 0.05 0.15 0.06 -0.10 0.05 0.04 14 1 -0.23 -0.01 0.12 0.09 0.26 0.10 -0.18 0.03 0.09 15 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 16 6 -0.04 -0.01 0.02 -0.01 -0.02 -0.09 0.10 -0.06 -0.03 17 8 0.01 0.00 -0.01 -0.01 -0.04 -0.20 0.29 0.00 -0.11 18 6 -0.04 0.01 0.02 0.01 -0.02 0.09 -0.10 -0.06 0.03 19 8 0.01 0.00 -0.01 0.01 -0.04 0.20 -0.29 0.00 0.11 20 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 21 1 0.13 0.07 -0.08 -0.07 0.10 -0.04 0.03 -0.20 0.07 22 6 -0.27 0.08 0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 23 1 0.13 -0.07 -0.08 0.07 0.10 0.04 -0.03 -0.20 -0.07 4 5 6 A A A Frequencies -- 126.3993 164.6305 175.9873 Red. masses -- 6.9613 4.2333 15.0827 Frc consts -- 0.0655 0.0676 0.2752 IR Inten -- 4.0900 0.0427 2.3619 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.07 0.14 0.03 -0.09 0.00 0.00 0.02 2 6 0.14 0.00 -0.06 0.21 0.12 -0.09 0.02 0.00 0.00 3 6 0.14 0.00 -0.06 -0.21 0.12 0.09 0.02 0.00 0.00 4 6 0.04 0.00 0.07 -0.14 0.03 0.09 0.00 0.00 0.02 5 1 -0.07 0.00 0.06 0.28 0.17 -0.14 -0.02 0.00 0.02 6 1 0.09 0.00 0.17 0.19 -0.19 -0.20 0.01 0.00 0.04 7 1 -0.07 0.00 0.06 -0.28 0.17 0.14 -0.02 0.00 0.02 8 1 0.09 0.00 0.17 -0.19 -0.19 0.20 0.01 0.00 0.04 9 1 0.15 -0.01 -0.08 -0.24 0.12 0.07 -0.01 0.01 0.01 10 1 0.15 0.01 -0.08 0.24 0.12 -0.07 -0.01 -0.01 0.01 11 6 0.26 0.00 -0.09 -0.06 0.11 0.03 0.06 0.00 -0.01 12 1 0.36 0.00 -0.15 -0.09 0.13 0.03 0.08 0.00 -0.02 13 6 0.26 0.00 -0.09 0.06 0.11 -0.03 0.06 0.00 -0.01 14 1 0.36 0.00 -0.15 0.09 0.13 -0.03 0.08 0.00 -0.02 15 8 -0.20 0.00 0.08 0.00 -0.07 0.00 -0.53 0.00 0.55 16 6 -0.11 -0.01 0.01 0.03 -0.06 0.02 -0.08 0.02 0.06 17 8 -0.21 -0.02 0.15 0.05 -0.06 -0.03 0.26 0.08 -0.30 18 6 -0.11 0.01 0.01 -0.03 -0.06 -0.02 -0.08 -0.02 0.06 19 8 -0.21 0.02 0.15 -0.05 -0.06 0.03 0.26 -0.08 -0.30 20 6 0.03 0.00 -0.17 -0.04 -0.08 0.07 0.00 0.00 -0.03 21 1 0.06 -0.01 -0.17 0.01 -0.10 0.05 0.09 0.02 -0.09 22 6 0.03 0.00 -0.17 0.04 -0.08 -0.07 0.00 0.00 -0.03 23 1 0.06 0.01 -0.17 -0.01 -0.10 -0.05 0.09 -0.02 -0.09 7 8 9 A A A Frequencies -- 201.2386 240.5513 364.2966 Red. masses -- 2.1187 3.8743 3.2455 Frc consts -- 0.0506 0.1321 0.2538 IR Inten -- 1.1034 2.7520 0.1494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.10 0.23 0.00 -0.08 -0.03 0.00 0.11 2 6 0.06 0.03 -0.09 0.08 -0.01 0.10 0.10 0.02 -0.05 3 6 -0.06 0.03 0.09 0.08 0.01 0.10 0.10 -0.02 -0.05 4 6 0.08 0.06 -0.10 0.23 0.00 -0.08 -0.03 0.00 0.11 5 1 -0.39 -0.07 0.13 0.40 0.00 -0.07 -0.23 0.00 0.09 6 1 -0.01 0.22 0.42 0.15 0.01 -0.26 0.05 0.01 0.30 7 1 0.39 -0.07 -0.13 0.40 0.00 -0.07 -0.23 0.00 0.09 8 1 0.01 0.22 -0.42 0.15 -0.01 -0.26 0.05 -0.01 0.30 9 1 -0.05 0.03 0.14 0.10 0.00 0.12 0.17 -0.03 -0.08 10 1 0.05 0.03 -0.14 0.10 0.00 0.12 0.17 0.03 -0.08 11 6 -0.06 -0.03 0.04 -0.07 0.00 0.14 -0.17 0.00 0.06 12 1 -0.11 -0.05 0.09 -0.20 0.00 0.23 -0.36 -0.01 0.19 13 6 0.06 -0.03 -0.04 -0.07 0.00 0.14 -0.17 0.00 0.06 14 1 0.11 -0.05 -0.09 -0.20 0.00 0.23 -0.36 0.01 0.19 15 8 0.00 0.00 0.00 -0.07 0.00 -0.02 -0.05 0.00 -0.01 16 6 0.02 -0.01 0.02 -0.06 0.00 -0.04 0.03 0.00 -0.05 17 8 0.06 0.00 0.01 -0.10 -0.02 -0.06 0.03 0.02 0.05 18 6 -0.02 -0.01 -0.02 -0.06 0.00 -0.04 0.03 0.00 -0.05 19 8 -0.06 0.00 -0.01 -0.10 0.02 -0.06 0.03 -0.02 0.05 20 6 -0.03 -0.05 0.04 -0.03 0.01 -0.04 0.09 -0.01 -0.15 21 1 0.01 -0.05 0.02 -0.08 -0.01 0.00 0.11 0.00 -0.17 22 6 0.03 -0.05 -0.04 -0.03 -0.01 -0.04 0.09 0.01 -0.15 23 1 -0.01 -0.05 -0.02 -0.08 0.01 0.00 0.11 0.00 -0.17 10 11 12 A A A Frequencies -- 408.5176 415.5489 537.5669 Red. masses -- 9.3504 6.2871 4.5623 Frc consts -- 0.9194 0.6397 0.7768 IR Inten -- 7.9794 1.1048 0.4515 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.06 0.04 0.08 0.02 -0.15 -0.16 -0.11 2 6 -0.05 0.00 0.06 0.02 0.02 0.03 -0.13 0.03 -0.09 3 6 -0.05 0.00 0.06 -0.02 0.02 -0.03 0.13 0.03 0.09 4 6 0.05 0.00 -0.06 -0.04 0.08 -0.02 0.15 -0.16 0.11 5 1 0.20 0.00 -0.05 0.02 0.06 0.03 -0.11 -0.10 -0.13 6 1 -0.02 0.00 -0.22 0.04 0.07 0.03 -0.21 -0.10 -0.18 7 1 0.20 0.00 -0.05 -0.02 0.06 -0.03 0.11 -0.10 0.13 8 1 -0.02 0.00 -0.22 -0.04 0.07 -0.03 0.21 -0.10 0.18 9 1 -0.12 0.02 0.11 -0.04 0.04 0.04 -0.06 0.05 -0.08 10 1 -0.12 -0.02 0.11 0.04 0.04 -0.04 0.06 0.05 0.08 11 6 0.06 0.00 0.02 -0.11 0.02 0.03 -0.06 0.16 0.20 12 1 0.10 0.01 -0.01 -0.23 0.07 0.07 -0.23 0.06 0.38 13 6 0.06 0.00 0.02 0.11 0.02 -0.03 0.06 0.16 -0.20 14 1 0.10 -0.01 -0.01 0.23 0.07 -0.07 0.23 0.06 -0.38 15 8 -0.20 0.00 -0.24 0.00 -0.06 0.00 0.00 -0.03 0.00 16 6 -0.08 0.02 -0.09 0.12 -0.07 -0.13 -0.01 -0.02 0.00 17 8 0.26 0.22 0.25 0.03 -0.06 0.14 0.03 0.00 0.02 18 6 -0.08 -0.02 -0.09 -0.12 -0.07 0.13 0.01 -0.02 0.00 19 8 0.26 -0.22 0.25 -0.03 -0.06 -0.14 -0.03 0.00 -0.02 20 6 -0.18 -0.02 -0.08 0.25 0.03 -0.29 -0.02 0.02 -0.01 21 1 -0.26 0.01 -0.07 0.20 0.15 -0.36 -0.04 0.04 -0.02 22 6 -0.18 0.02 -0.08 -0.25 0.03 0.29 0.02 0.02 0.01 23 1 -0.26 -0.01 -0.07 -0.20 0.15 0.36 0.04 0.04 0.02 13 14 15 A A A Frequencies -- 552.3649 591.8908 600.1820 Red. masses -- 3.0677 5.9855 4.8068 Frc consts -- 0.5515 1.2355 1.0202 IR Inten -- 0.4227 0.1614 5.9148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.02 -0.16 0.06 -0.13 -0.03 -0.03 -0.01 2 6 0.07 0.05 -0.10 -0.02 0.32 0.01 0.01 0.02 -0.05 3 6 -0.07 0.05 0.10 -0.02 -0.32 0.01 -0.01 0.02 0.05 4 6 0.02 -0.08 0.02 -0.16 -0.06 -0.13 0.03 -0.03 0.01 5 1 -0.21 -0.09 -0.03 0.08 -0.04 -0.07 -0.15 -0.05 -0.02 6 1 0.06 -0.06 0.19 -0.13 -0.11 -0.21 0.02 0.00 0.11 7 1 0.21 -0.09 0.03 0.08 0.04 -0.07 0.15 -0.05 0.02 8 1 -0.06 -0.06 -0.19 -0.13 0.11 -0.21 -0.02 0.00 -0.11 9 1 -0.05 0.04 -0.02 -0.12 -0.30 0.01 0.00 0.01 -0.04 10 1 0.05 0.04 0.02 -0.12 0.30 0.01 0.00 0.01 0.04 11 6 0.23 0.04 -0.03 0.10 -0.03 0.21 0.08 0.05 0.03 12 1 0.49 -0.04 -0.14 0.06 0.21 0.07 0.16 -0.01 0.01 13 6 -0.23 0.04 0.03 0.10 0.03 0.21 -0.08 0.05 -0.03 14 1 -0.49 -0.04 0.14 0.06 -0.21 0.07 -0.16 -0.01 -0.01 15 8 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 0.13 0.00 16 6 0.01 -0.03 -0.05 0.05 -0.07 -0.05 0.15 0.11 0.08 17 8 0.04 0.00 0.05 0.01 -0.09 0.02 -0.15 -0.06 -0.11 18 6 -0.01 -0.03 0.05 0.05 0.07 -0.05 -0.15 0.11 -0.08 19 8 -0.04 0.00 -0.05 0.01 0.09 0.02 0.15 -0.06 0.11 20 6 -0.02 0.04 -0.06 0.05 -0.03 -0.05 0.20 -0.12 0.02 21 1 0.00 0.15 -0.16 0.11 0.04 -0.13 0.40 -0.33 0.10 22 6 0.02 0.04 0.06 0.05 0.03 -0.05 -0.20 -0.12 -0.02 23 1 0.00 0.15 0.16 0.11 -0.04 -0.13 -0.40 -0.33 -0.10 16 17 18 A A A Frequencies -- 625.0074 717.8079 730.7012 Red. masses -- 9.4049 8.0200 4.0911 Frc consts -- 2.1646 2.4347 1.2870 IR Inten -- 3.6242 22.4872 17.8091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 2 6 0.02 0.13 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 3 6 0.02 -0.13 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 -0.05 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 0.00 5 1 0.00 -0.03 -0.02 -0.04 0.02 -0.03 0.01 0.01 -0.01 6 1 -0.02 -0.03 -0.02 0.02 0.00 0.02 -0.01 -0.02 -0.03 7 1 0.00 0.03 -0.02 0.04 0.02 0.03 0.01 -0.01 -0.01 8 1 -0.02 0.03 -0.02 -0.02 0.00 -0.02 -0.01 0.02 -0.03 9 1 0.11 -0.15 -0.09 0.12 -0.03 -0.11 0.16 -0.03 -0.09 10 1 0.11 0.15 -0.09 -0.12 -0.03 0.11 0.16 0.03 -0.09 11 6 0.02 0.00 0.07 -0.02 0.03 0.03 -0.04 0.00 0.00 12 1 0.06 0.08 0.00 -0.03 0.03 0.03 0.19 -0.04 -0.12 13 6 0.02 0.00 0.07 0.02 0.03 -0.03 -0.04 0.00 0.00 14 1 0.06 -0.08 0.00 0.03 0.03 -0.03 0.19 0.04 -0.12 15 8 0.22 0.00 0.09 0.00 0.10 0.00 -0.06 0.00 0.15 16 6 -0.04 0.33 0.08 -0.12 0.04 -0.27 0.21 0.06 -0.23 17 8 -0.10 0.35 -0.07 -0.10 0.18 0.00 -0.07 0.02 0.05 18 6 -0.04 -0.33 0.08 0.12 0.04 0.27 0.21 -0.06 -0.23 19 8 -0.10 -0.35 -0.07 0.10 0.18 0.00 -0.07 -0.02 0.05 20 6 0.01 0.05 -0.06 -0.14 -0.35 -0.14 -0.04 0.01 0.06 21 1 0.26 -0.23 0.04 0.01 -0.29 -0.28 -0.43 -0.04 0.30 22 6 0.01 -0.05 -0.06 0.14 -0.35 0.14 -0.04 -0.01 0.06 23 1 0.26 0.23 0.04 -0.01 -0.29 0.28 -0.43 0.04 0.30 19 20 21 A A A Frequencies -- 746.5961 759.3778 812.3696 Red. masses -- 1.2808 8.4721 1.2244 Frc consts -- 0.4206 2.8784 0.4761 IR Inten -- 15.6911 1.8295 28.7211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 -0.04 2 6 0.01 0.03 0.00 0.02 0.00 -0.02 -0.01 0.05 0.00 3 6 0.01 -0.03 0.00 -0.02 0.00 0.02 -0.01 -0.05 0.00 4 6 0.00 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 -0.04 5 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.28 -0.21 0.02 6 1 -0.01 -0.01 -0.02 0.08 -0.01 0.10 0.11 0.22 0.29 7 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.28 0.21 0.02 8 1 -0.01 0.01 -0.02 -0.08 -0.01 -0.10 0.11 -0.22 0.29 9 1 0.40 -0.10 -0.25 0.00 0.00 -0.01 -0.09 -0.04 0.02 10 1 0.40 0.10 -0.25 0.00 0.00 0.01 -0.09 0.04 0.02 11 6 -0.06 0.01 0.02 0.00 0.02 0.02 0.02 0.00 -0.01 12 1 0.41 -0.06 -0.23 0.07 0.00 0.00 -0.12 0.07 0.02 13 6 -0.06 -0.01 0.02 0.00 0.02 -0.02 0.02 0.00 -0.01 14 1 0.41 0.06 -0.23 -0.07 0.00 0.00 -0.12 -0.07 0.02 15 8 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 -0.01 16 6 -0.04 -0.02 0.04 -0.38 -0.05 0.32 -0.02 -0.01 0.02 17 8 0.02 -0.01 -0.01 0.08 0.06 -0.09 0.01 0.00 0.00 18 6 -0.04 0.02 0.04 0.38 -0.05 -0.32 -0.02 0.01 0.02 19 8 0.02 0.01 -0.01 -0.08 0.06 0.09 0.01 0.00 0.00 20 6 0.01 0.02 0.00 0.13 -0.05 -0.21 0.02 0.02 0.00 21 1 -0.14 -0.01 0.11 0.28 -0.11 -0.23 -0.33 -0.09 0.27 22 6 0.01 -0.02 0.00 -0.13 -0.05 0.21 0.02 -0.02 0.00 23 1 -0.14 0.01 0.11 -0.28 -0.11 0.23 -0.33 0.09 0.27 22 23 24 A A A Frequencies -- 838.7197 846.9057 862.4481 Red. masses -- 2.7293 1.5551 1.3152 Frc consts -- 1.1312 0.6572 0.5764 IR Inten -- 1.1803 0.6466 21.9079 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.16 0.14 -0.07 -0.02 0.00 -0.07 -0.03 0.01 2 6 -0.05 0.11 -0.05 -0.02 0.07 0.02 0.05 -0.02 0.00 3 6 -0.05 -0.11 -0.05 0.02 0.07 -0.02 0.05 0.02 0.00 4 6 0.08 -0.16 0.14 0.07 -0.02 0.00 -0.07 0.03 0.01 5 1 0.31 0.40 0.07 0.11 -0.01 0.01 0.13 0.15 -0.06 6 1 0.07 -0.09 -0.13 -0.14 -0.01 -0.16 -0.07 -0.24 -0.19 7 1 0.31 -0.40 0.07 -0.11 -0.01 -0.01 0.13 -0.15 -0.06 8 1 0.07 0.09 -0.13 0.14 -0.01 0.16 -0.07 0.24 -0.19 9 1 -0.27 -0.09 -0.12 -0.46 0.16 0.33 0.14 0.01 -0.03 10 1 -0.27 0.09 -0.12 0.46 0.16 -0.33 0.14 -0.01 -0.03 11 6 -0.03 -0.01 -0.07 0.05 -0.04 -0.09 0.04 0.01 -0.01 12 1 -0.06 0.04 -0.10 -0.25 0.02 0.05 -0.28 0.03 0.17 13 6 -0.03 0.01 -0.07 -0.05 -0.04 0.09 0.04 -0.01 -0.01 14 1 -0.06 -0.04 -0.10 0.25 0.02 -0.05 -0.28 -0.03 0.17 15 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 16 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.01 0.00 0.00 0.01 -0.03 -0.02 0.02 0.01 -0.03 21 1 -0.11 -0.05 0.10 0.00 -0.04 0.00 -0.35 -0.13 0.28 22 6 0.01 0.00 0.00 -0.01 -0.03 0.02 0.02 -0.01 -0.03 23 1 -0.11 0.05 0.10 0.00 -0.04 0.00 -0.35 0.13 0.28 25 26 27 A A A Frequencies -- 893.8042 902.9691 916.0329 Red. masses -- 8.3521 3.6418 2.5481 Frc consts -- 3.9312 1.7495 1.2598 IR Inten -- 4.5380 137.1303 12.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 2 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 3 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 4 6 0.03 -0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 5 1 0.01 -0.02 0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 6 1 0.00 0.08 -0.01 0.14 -0.10 0.13 -0.18 0.16 -0.14 7 1 0.01 0.02 0.01 -0.01 -0.12 -0.06 0.13 0.21 0.14 8 1 0.00 -0.08 -0.01 -0.14 -0.10 -0.13 0.18 0.16 0.14 9 1 -0.06 0.01 0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 10 1 -0.06 -0.01 0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 11 6 -0.02 -0.01 0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 12 1 0.16 -0.04 -0.08 0.01 -0.12 0.12 0.02 0.20 -0.21 13 6 -0.02 0.01 0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 14 1 0.16 0.04 -0.08 -0.01 -0.12 -0.12 -0.02 0.20 0.21 15 8 0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 16 6 0.01 -0.08 0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 17 8 0.07 -0.08 0.03 0.01 -0.09 0.00 0.00 -0.06 -0.01 18 6 0.01 0.08 0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 19 8 0.07 0.08 0.03 -0.01 -0.09 0.00 0.00 -0.06 0.01 20 6 -0.31 -0.03 -0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 21 1 -0.30 -0.14 -0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 22 6 -0.31 0.03 -0.28 -0.01 0.02 0.03 0.06 0.01 0.01 23 1 -0.30 0.14 -0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 28 29 30 A A A Frequencies -- 939.3789 983.4959 988.0191 Red. masses -- 1.4653 1.7814 1.2816 Frc consts -- 0.7618 1.0152 0.7371 IR Inten -- 0.2406 5.7419 4.1741 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.07 0.04 0.02 -0.02 -0.04 0.00 2 6 -0.03 0.08 -0.01 0.00 -0.09 0.00 0.07 0.02 -0.01 3 6 0.03 0.08 0.01 0.00 -0.09 0.00 0.07 -0.02 -0.01 4 6 -0.02 -0.03 -0.05 -0.07 0.04 -0.02 -0.02 0.04 0.00 5 1 0.20 -0.12 0.10 -0.05 0.04 0.01 0.01 0.01 -0.02 6 1 0.01 -0.11 -0.04 0.09 0.07 0.08 0.04 -0.17 0.01 7 1 -0.20 -0.12 -0.10 0.05 0.04 -0.01 0.01 -0.01 -0.02 8 1 -0.01 -0.11 0.04 -0.09 0.07 -0.08 0.04 0.17 0.01 9 1 0.24 0.05 -0.01 -0.05 -0.08 -0.04 -0.35 0.07 0.41 10 1 -0.24 0.05 0.01 0.05 -0.08 0.04 -0.35 -0.07 0.41 11 6 -0.01 -0.03 0.00 0.13 0.04 0.02 -0.05 -0.03 0.00 12 1 -0.04 -0.09 0.06 -0.51 0.12 0.37 0.27 -0.11 -0.16 13 6 0.01 -0.03 0.00 -0.13 0.04 -0.02 -0.05 0.03 0.00 14 1 0.04 -0.09 -0.06 0.51 0.12 -0.37 0.27 0.11 -0.16 15 8 0.00 0.04 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 16 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.06 -0.01 0.01 -0.02 0.00 0.02 0.02 -0.02 -0.01 21 1 0.38 0.19 -0.38 0.10 0.06 -0.09 -0.04 -0.17 0.14 22 6 0.06 -0.01 -0.01 0.02 0.00 -0.02 0.02 0.02 -0.01 23 1 -0.38 0.19 0.38 -0.10 0.06 0.09 -0.04 0.17 0.14 31 32 33 A A A Frequencies -- 1023.5098 1029.1542 1052.4028 Red. masses -- 1.6834 2.6693 1.8157 Frc consts -- 1.0390 1.6657 1.1848 IR Inten -- 1.5293 2.4272 7.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.08 -0.04 0.15 -0.05 -0.07 0.01 0.13 2 6 -0.04 -0.08 0.02 0.05 -0.13 -0.04 0.08 -0.02 -0.05 3 6 0.04 -0.08 -0.02 0.05 0.13 -0.04 -0.08 -0.02 0.05 4 6 -0.04 0.03 -0.08 -0.04 -0.15 -0.05 0.07 0.01 -0.13 5 1 0.16 0.02 0.10 -0.21 0.31 -0.13 0.35 0.13 0.11 6 1 -0.02 0.03 -0.07 -0.04 0.17 -0.03 -0.22 -0.07 -0.32 7 1 -0.16 0.02 -0.10 -0.21 -0.31 -0.13 -0.35 0.13 -0.11 8 1 0.02 0.03 0.07 -0.04 -0.17 -0.03 0.22 -0.07 0.32 9 1 -0.44 0.01 0.26 -0.24 0.17 -0.24 0.21 -0.07 -0.16 10 1 0.44 0.01 -0.26 -0.24 -0.17 -0.24 -0.21 -0.07 0.16 11 6 0.00 0.05 0.10 0.01 0.10 0.13 0.05 0.00 0.03 12 1 0.37 -0.05 -0.06 0.23 0.06 0.04 -0.02 0.01 0.07 13 6 0.00 0.05 -0.10 0.01 -0.10 0.13 -0.05 0.00 -0.03 14 1 -0.37 -0.05 0.06 0.23 -0.06 0.04 0.02 0.01 -0.07 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.00 -0.04 21 1 0.10 0.05 -0.11 -0.01 -0.15 0.11 -0.26 -0.02 0.11 22 6 0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 23 1 -0.10 0.05 0.11 -0.01 0.15 0.11 0.26 -0.02 -0.11 34 35 36 A A A Frequencies -- 1064.0069 1083.9733 1114.8515 Red. masses -- 1.2504 2.4689 1.7470 Frc consts -- 0.8341 1.7092 1.2793 IR Inten -- 6.5360 35.3402 0.7719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.04 -0.11 0.03 2 6 0.04 0.00 -0.01 -0.03 0.00 0.02 -0.04 -0.01 -0.06 3 6 0.04 0.00 -0.01 0.03 0.00 -0.02 -0.04 0.01 -0.06 4 6 -0.01 -0.01 -0.01 -0.03 0.00 0.03 0.04 0.11 0.03 5 1 -0.03 0.06 -0.03 -0.10 -0.04 -0.03 0.11 -0.16 0.05 6 1 0.03 -0.08 0.01 0.07 0.02 0.08 0.10 -0.26 0.06 7 1 -0.03 -0.06 -0.03 0.10 -0.04 0.03 0.11 0.16 0.05 8 1 0.03 0.08 0.01 -0.07 0.02 -0.08 0.10 0.26 0.06 9 1 -0.12 0.03 0.08 -0.05 0.02 0.04 -0.26 0.03 -0.24 10 1 -0.12 -0.03 0.08 0.05 0.02 -0.04 -0.26 -0.03 -0.24 11 6 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.01 0.10 0.05 12 1 0.05 0.02 -0.03 -0.01 -0.01 -0.01 -0.03 0.44 -0.15 13 6 -0.01 -0.02 0.01 0.01 0.00 0.01 0.01 -0.10 0.05 14 1 0.05 -0.02 -0.03 0.01 -0.01 0.01 -0.03 -0.44 -0.15 15 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 16 6 -0.03 -0.01 -0.01 0.11 0.09 0.13 0.00 0.00 0.00 17 8 0.00 0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 18 6 -0.03 0.01 -0.01 -0.11 0.09 -0.13 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 20 6 0.03 0.07 0.02 -0.09 -0.07 -0.11 0.00 0.00 0.00 21 1 -0.31 0.56 -0.21 -0.54 0.28 -0.18 0.00 -0.02 0.01 22 6 0.03 -0.07 0.02 0.09 -0.07 0.11 0.00 0.00 0.00 23 1 -0.31 -0.56 -0.21 0.54 0.28 0.18 0.00 0.02 0.01 37 38 39 A A A Frequencies -- 1186.7529 1192.1659 1236.1924 Red. masses -- 1.1891 1.0423 1.1253 Frc consts -- 0.9867 0.8728 1.0132 IR Inten -- 1.0540 2.1206 19.5065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.04 2 6 -0.03 -0.04 -0.06 0.00 0.00 0.02 0.04 -0.01 -0.03 3 6 0.03 -0.04 0.06 0.00 0.00 0.02 0.04 0.01 -0.03 4 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.04 5 1 0.03 -0.05 0.03 -0.15 0.27 -0.12 0.18 -0.23 0.14 6 1 0.04 -0.11 0.01 0.03 0.00 0.03 -0.29 0.43 -0.24 7 1 -0.03 -0.05 -0.03 -0.15 -0.27 -0.12 0.18 0.23 0.14 8 1 -0.04 -0.11 -0.01 0.03 0.00 0.03 -0.29 -0.43 -0.24 9 1 0.28 -0.05 0.46 0.25 -0.02 0.32 -0.02 0.03 0.12 10 1 -0.28 -0.05 -0.46 0.25 0.02 0.32 -0.02 -0.03 0.12 11 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 -0.01 0.02 0.00 12 1 -0.07 0.36 -0.21 -0.08 0.41 -0.23 -0.02 0.18 -0.10 13 6 0.01 0.04 0.03 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 14 1 0.07 0.36 0.21 -0.08 -0.41 -0.23 -0.02 -0.18 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 21 1 -0.03 -0.01 0.03 0.06 -0.02 -0.01 -0.08 0.04 0.00 22 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 23 1 0.03 -0.01 -0.03 0.06 0.02 -0.01 -0.08 -0.04 0.00 40 41 42 A A A Frequencies -- 1266.4638 1291.4459 1319.5454 Red. masses -- 7.5331 1.0903 1.9986 Frc consts -- 7.1189 1.0714 2.0504 IR Inten -- 253.6882 1.4115 3.5439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 -0.07 0.13 -0.04 2 6 0.01 0.01 0.03 0.02 0.00 -0.02 0.07 -0.02 0.08 3 6 0.01 -0.01 0.03 -0.02 0.00 0.02 0.07 0.02 0.08 4 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 -0.07 -0.13 -0.04 5 1 -0.03 0.03 -0.03 0.10 -0.42 0.12 0.24 -0.42 0.20 6 1 0.11 -0.18 0.09 -0.18 0.49 -0.13 0.16 -0.28 0.13 7 1 -0.03 -0.03 -0.03 -0.10 -0.42 -0.12 0.24 0.42 0.20 8 1 0.11 0.18 0.09 0.18 0.49 0.13 0.16 0.28 0.13 9 1 -0.03 -0.01 -0.08 0.04 -0.01 0.02 0.04 0.01 -0.03 10 1 -0.03 0.01 -0.08 -0.04 -0.01 -0.02 0.04 -0.01 -0.03 11 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.06 -0.06 12 1 0.02 -0.09 0.04 0.01 0.03 -0.02 -0.05 0.15 -0.12 13 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.06 14 1 0.02 0.09 0.04 -0.01 0.03 0.02 -0.05 -0.15 -0.12 15 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.31 0.18 0.28 0.00 0.00 0.00 -0.01 -0.01 -0.02 17 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 18 6 0.31 -0.18 0.28 0.00 0.00 0.00 -0.01 0.01 -0.02 19 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 20 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 -0.02 0.04 0.01 21 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 0.13 -0.06 0.02 22 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 -0.02 -0.04 0.01 23 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 0.13 0.06 0.02 43 44 45 A A A Frequencies -- 1341.0208 1371.9325 1407.5419 Red. masses -- 1.8360 1.3183 1.5876 Frc consts -- 1.9453 1.4619 1.8532 IR Inten -- 0.5627 0.4547 2.6650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 0.07 -0.05 0.06 2 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.04 -0.08 3 6 -0.01 0.00 0.00 0.02 -0.01 0.03 0.07 0.04 0.08 4 6 0.01 0.01 0.01 0.05 0.08 0.04 -0.07 -0.05 -0.06 5 1 0.03 -0.08 0.02 0.20 -0.36 0.15 -0.12 0.24 -0.06 6 1 -0.02 0.01 -0.01 0.14 -0.29 0.11 -0.08 0.19 -0.09 7 1 -0.03 -0.08 -0.02 -0.20 -0.36 -0.15 0.12 0.24 0.06 8 1 0.02 0.01 0.01 -0.14 -0.29 -0.11 0.08 0.19 0.09 9 1 0.02 0.00 0.00 -0.19 -0.01 -0.27 -0.18 0.05 -0.31 10 1 -0.02 0.00 0.00 0.19 -0.01 0.27 0.18 0.05 0.31 11 6 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 -0.06 0.01 12 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 -0.06 0.39 -0.25 13 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 -0.06 -0.01 14 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 0.06 0.39 0.25 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 0.01 0.00 0.01 21 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 0.03 -0.01 22 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 -0.01 0.00 -0.01 23 1 0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1436.6844 1482.9930 1514.0220 Red. masses -- 3.0539 1.9514 1.1095 Frc consts -- 3.7139 2.5286 1.4985 IR Inten -- 26.4622 3.3932 3.3724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.03 2 6 0.06 0.06 0.05 0.08 0.01 0.13 0.00 0.01 0.02 3 6 0.06 -0.06 0.05 0.08 -0.01 0.13 0.00 0.01 -0.02 4 6 0.00 0.07 0.00 -0.01 0.04 -0.02 0.03 -0.04 0.03 5 1 -0.09 0.22 -0.12 -0.12 0.14 -0.10 0.44 0.22 -0.07 6 1 -0.14 0.24 -0.06 -0.08 0.10 -0.05 0.07 0.24 0.42 7 1 -0.09 -0.22 -0.12 -0.12 -0.14 -0.10 -0.44 0.22 0.07 8 1 -0.14 -0.24 -0.06 -0.08 -0.10 -0.05 -0.07 0.24 -0.42 9 1 -0.22 -0.03 -0.14 -0.27 0.00 -0.46 0.02 0.01 0.03 10 1 -0.22 0.03 -0.14 -0.27 0.00 -0.46 -0.02 0.01 -0.03 11 6 -0.01 0.07 -0.04 -0.02 -0.09 -0.05 0.01 -0.01 0.03 12 1 -0.01 -0.10 0.07 -0.08 0.21 -0.23 -0.01 0.07 -0.02 13 6 -0.01 -0.07 -0.04 -0.02 0.09 -0.05 -0.01 -0.01 -0.03 14 1 -0.01 0.10 0.07 -0.08 -0.21 -0.23 0.01 0.07 0.02 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 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 6 -0.05 0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 21 1 0.35 -0.15 0.18 -0.06 0.03 -0.07 -0.01 0.00 0.00 22 6 -0.05 -0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 23 1 0.35 0.15 0.18 -0.06 -0.03 -0.07 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1533.3218 1557.5426 1589.4304 Red. masses -- 1.2994 2.8299 3.3913 Frc consts -- 1.7999 4.0448 5.0477 IR Inten -- 7.5750 3.5062 9.4664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.03 0.03 -0.01 0.02 -0.02 0.00 -0.02 2 6 0.00 0.02 0.02 0.03 0.08 0.06 0.09 0.08 0.19 3 6 0.00 -0.02 0.02 0.03 -0.08 0.06 -0.09 0.08 -0.19 4 6 -0.04 0.04 -0.03 0.03 0.01 0.02 0.02 0.00 0.02 5 1 0.42 0.23 -0.08 -0.40 -0.06 -0.01 -0.25 -0.02 -0.04 6 1 0.06 0.25 0.41 -0.10 -0.09 -0.34 -0.04 -0.08 -0.15 7 1 0.42 -0.23 -0.08 -0.40 0.06 -0.01 0.25 -0.02 0.04 8 1 0.06 -0.25 0.41 -0.10 0.09 -0.34 0.04 -0.08 0.15 9 1 -0.01 -0.02 0.03 0.01 -0.09 0.08 0.17 0.09 0.23 10 1 -0.01 0.02 0.03 0.01 0.09 0.08 -0.17 0.09 -0.23 11 6 0.00 0.07 -0.02 -0.02 0.22 -0.08 0.08 -0.11 0.20 12 1 0.02 -0.07 0.07 0.03 -0.22 0.20 0.00 0.44 -0.11 13 6 0.00 -0.07 -0.02 -0.02 -0.22 -0.08 -0.08 -0.11 -0.20 14 1 0.02 0.07 0.07 0.03 0.22 0.20 0.00 0.44 0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 -0.05 0.00 0.00 -0.12 0.01 -0.01 0.00 0.00 21 1 -0.04 0.02 -0.04 -0.04 0.03 -0.11 0.03 0.00 -0.02 22 6 0.00 0.05 0.00 0.00 0.12 0.01 0.01 0.00 0.00 23 1 -0.04 -0.02 -0.04 -0.04 -0.03 -0.11 -0.03 0.00 0.02 52 53 54 A A A Frequencies -- 1853.5014 1913.0106 3033.7612 Red. masses -- 12.7573 12.5303 1.0699 Frc consts -- 25.8222 27.0177 5.8018 IR Inten -- 570.1189 271.3651 17.0041 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 -0.05 -0.02 0.01 2 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 5 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 0.19 6 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.59 0.21 -0.25 7 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 -0.19 8 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.59 0.21 0.25 9 1 0.04 0.00 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 10 1 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 16 6 -0.25 0.50 -0.15 0.23 -0.53 0.13 0.00 0.00 0.00 17 8 0.14 -0.34 0.08 -0.13 0.32 -0.07 0.00 0.00 0.00 18 6 0.25 0.50 0.15 0.23 0.53 0.13 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 6 0.03 -0.05 0.03 -0.04 0.05 -0.02 0.00 0.00 0.00 21 1 -0.05 0.11 -0.04 0.06 -0.12 0.03 0.00 0.00 0.00 22 6 -0.03 -0.05 -0.03 -0.04 -0.05 -0.02 0.00 0.00 0.00 23 1 0.05 0.11 0.04 0.06 0.12 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3049.7297 3074.4858 3093.7108 Red. masses -- 1.0662 1.0950 1.0980 Frc consts -- 5.8428 6.0983 6.1918 IR Inten -- 35.9761 8.8834 30.7411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 5 1 -0.03 0.09 0.26 -0.05 0.24 0.63 -0.05 0.23 0.61 6 1 0.57 0.20 -0.24 -0.17 -0.07 0.06 -0.23 -0.09 0.09 7 1 -0.03 -0.09 0.26 0.05 0.24 -0.63 -0.05 -0.23 0.61 8 1 0.57 -0.20 -0.24 0.17 -0.07 -0.06 -0.23 0.09 0.09 9 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3184.7947 3189.0961 3200.0654 Red. masses -- 1.0861 1.0886 1.0923 Frc consts -- 6.4904 6.5233 6.5904 IR Inten -- 1.7095 1.0189 10.1606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.08 0.53 -0.03 0.10 0.64 -0.04 0.06 0.44 -0.03 10 1 -0.08 0.53 0.03 0.10 -0.64 -0.04 -0.06 0.44 0.03 11 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 12 1 -0.21 -0.23 -0.33 -0.12 -0.14 -0.20 0.25 0.27 0.40 13 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 14 1 0.21 -0.23 0.33 -0.12 0.14 -0.20 -0.25 0.27 -0.40 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 61 62 63 A A A Frequencies -- 3211.5727 3249.8727 3264.2710 Red. masses -- 1.0972 1.0894 1.0990 Frc consts -- 6.6675 6.7793 6.8994 IR Inten -- 5.6809 0.8550 0.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 0.26 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 10 1 0.04 -0.26 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.30 0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.30 -0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 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 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 21 1 0.00 0.00 0.00 0.26 0.42 0.51 -0.25 -0.42 -0.50 22 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 23 1 0.00 0.00 0.00 -0.26 0.42 -0.51 -0.25 0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.417972128.406112790.17341 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) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22404 0.84793 0.64682 1 imaginary frequencies ignored. Zero-point vibrational energy 475710.4 (Joules/Mol) 113.69751 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.33 171.24 181.86 236.87 253.21 (Kelvin) 289.54 346.10 524.14 587.76 597.88 773.44 794.73 851.60 863.53 899.25 1032.76 1051.31 1074.18 1092.57 1168.82 1206.73 1218.51 1240.87 1285.98 1299.17 1317.97 1351.55 1415.03 1421.54 1472.60 1480.72 1514.17 1530.87 1559.59 1604.02 1707.47 1715.26 1778.60 1822.16 1858.10 1898.53 1929.43 1973.90 2025.14 2067.07 2133.69 2178.34 2206.11 2240.95 2286.83 2666.77 2752.39 4364.90 4387.88 4423.49 4451.15 4582.20 4588.39 4604.17 4620.73 4675.84 4696.55 Zero-point correction= 0.181189 (Hartree/Particle) Thermal correction to Energy= 0.191560 Thermal correction to Enthalpy= 0.192505 Thermal correction to Gibbs Free Energy= 0.144959 Sum of electronic and zero-point Energies= -612.502207 Sum of electronic and thermal Energies= -612.491835 Sum of electronic and thermal Enthalpies= -612.490891 Sum of electronic and thermal Free Energies= -612.538437 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.206 40.834 100.068 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.549 Vibrational 118.429 34.873 28.080 Vibration 1 0.596 1.974 4.527 Vibration 2 0.609 1.933 3.116 Vibration 3 0.611 1.927 3.000 Vibration 4 0.623 1.886 2.496 Vibration 5 0.628 1.872 2.371 Vibration 6 0.638 1.838 2.122 Vibration 7 0.658 1.778 1.799 Vibration 8 0.738 1.546 1.104 Vibration 9 0.773 1.452 0.932 Vibration 10 0.779 1.436 0.907 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.539 Vibration 13 0.949 1.049 0.464 Vibration 14 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.210635D-66 -66.676469 -153.528244 Total V=0 0.461619D+17 16.664284 38.370932 Vib (Bot) 0.212919D-80 -80.671785 -185.753649 Vib (Bot) 1 0.356652D+01 0.552244 1.271589 Vib (Bot) 2 0.171745D+01 0.234884 0.540840 Vib (Bot) 3 0.161430D+01 0.207985 0.478904 Vib (Bot) 4 0.122622D+01 0.088570 0.203940 Vib (Bot) 5 0.114284D+01 0.057987 0.133520 Vib (Bot) 6 0.990370D+00 -0.004202 -0.009676 Vib (Bot) 7 0.814926D+00 -0.088882 -0.204658 Vib (Bot) 8 0.501691D+00 -0.299564 -0.689772 Vib (Bot) 9 0.433563D+00 -0.362947 -0.835717 Vib (Bot) 10 0.423981D+00 -0.372653 -0.858066 Vib (Bot) 11 0.295404D+00 -0.529584 -1.219412 Vib (Bot) 12 0.283465D+00 -0.547501 -1.260667 Vib (Bot) 13 0.254378D+00 -0.594521 -1.368936 Vib (Bot) 14 0.248744D+00 -0.604247 -1.391330 Vib (V=0) 0.466626D+03 2.668969 6.145528 Vib (V=0) 1 0.410139D+01 0.612931 1.411327 Vib (V=0) 2 0.228875D+01 0.359599 0.828006 Vib (V=0) 3 0.218996D+01 0.340437 0.783885 Vib (V=0) 4 0.182425D+01 0.261083 0.601167 Vib (V=0) 5 0.174743D+01 0.242401 0.558149 Vib (V=0) 6 0.160943D+01 0.206672 0.475880 Vib (V=0) 7 0.145609D+01 0.163188 0.375754 Vib (V=0) 8 0.120830D+01 0.082176 0.189217 Vib (V=0) 9 0.116180D+01 0.065131 0.149969 Vib (V=0) 10 0.115556D+01 0.062793 0.144586 Vib (V=0) 11 0.108074D+01 0.033723 0.077650 Vib (V=0) 12 0.107476D+01 0.031313 0.072100 Vib (V=0) 13 0.106099D+01 0.025711 0.059201 Vib (V=0) 14 0.105846D+01 0.024673 0.056812 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105925D+07 6.025000 13.873074 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000993 0.000004047 0.000000774 2 6 -0.000002347 -0.000000826 0.000005428 3 6 -0.000002402 0.000000808 0.000005556 4 6 0.000001064 -0.000004044 0.000000736 5 1 -0.000000599 -0.000000248 -0.000001487 6 1 -0.000001963 -0.000001368 0.000002423 7 1 -0.000000621 0.000000227 -0.000001487 8 1 -0.000001980 0.000001373 0.000002424 9 1 0.000000707 0.000000048 -0.000000061 10 1 0.000000678 -0.000000057 -0.000000035 11 6 0.000001408 0.000002070 -0.000003451 12 1 0.000001384 0.000000008 -0.000000069 13 6 0.000001353 -0.000002047 -0.000003359 14 1 0.000001374 -0.000000002 -0.000000069 15 8 -0.000002940 -0.000000035 -0.000000313 16 6 -0.000002760 0.000007462 -0.000004988 17 8 0.000002961 -0.000007511 0.000000989 18 6 -0.000002837 -0.000007467 -0.000005072 19 8 0.000002980 0.000007524 0.000001003 20 6 0.000003801 0.000005633 -0.000000389 21 1 -0.000002031 -0.000000332 0.000000917 22 6 0.000003850 -0.000005624 -0.000000456 23 1 -0.000002073 0.000000361 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007524 RMS 0.000002950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008351 RMS 0.000001148 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 --- -0.02133 0.00077 0.00217 0.00520 0.00576 Eigenvalues --- 0.00952 0.01016 0.01305 0.01419 0.01473 Eigenvalues --- 0.01499 0.01715 0.01781 0.02035 0.02507 Eigenvalues --- 0.02535 0.02743 0.03211 0.03458 0.03836 Eigenvalues --- 0.03882 0.04083 0.04090 0.04340 0.04580 Eigenvalues --- 0.04736 0.05629 0.05775 0.06217 0.06993 Eigenvalues --- 0.07078 0.08914 0.10734 0.11582 0.11915 Eigenvalues --- 0.12826 0.13185 0.14773 0.17182 0.21546 Eigenvalues --- 0.21664 0.23688 0.24200 0.25656 0.26963 Eigenvalues --- 0.29023 0.30225 0.30299 0.32805 0.33070 Eigenvalues --- 0.33520 0.33754 0.35301 0.35762 0.35886 Eigenvalues --- 0.35922 0.36058 0.36155 0.40453 0.41832 Eigenvalues --- 0.43669 0.90839 0.91739 Eigenvectors required to have negative eigenvalues: R11 R7 D47 D22 D94 1 -0.52890 -0.52890 0.14382 -0.14382 -0.13961 D96 D40 D2 D46 D23 1 0.13961 -0.13645 0.13645 0.13160 -0.13160 Angle between quadratic step and forces= 91.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86277 0.00000 0.00000 0.00001 0.00001 2.86278 R2 2.94428 0.00000 0.00000 -0.00001 -0.00001 2.94427 R3 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R4 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.62908 0.00000 0.00000 0.00001 0.00001 2.62909 R7 4.28786 0.00000 0.00000 -0.00012 -0.00012 4.28775 R8 2.86277 0.00000 0.00000 0.00001 0.00001 2.86278 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.62908 0.00000 0.00000 0.00001 0.00001 2.62909 R11 4.28786 0.00000 0.00000 -0.00011 -0.00011 4.28775 R12 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R13 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R14 4.43834 0.00000 0.00000 -0.00001 -0.00001 4.43833 R15 4.43834 0.00000 0.00000 -0.00001 -0.00001 4.43833 R16 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R17 2.65189 0.00000 0.00000 -0.00001 -0.00001 2.65188 R18 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R19 2.64573 0.00000 0.00000 0.00000 0.00000 2.64572 R20 2.64573 0.00000 0.00000 0.00000 0.00000 2.64572 R21 2.27095 0.00001 0.00000 0.00001 0.00001 2.27096 R22 2.79578 0.00000 0.00000 -0.00001 -0.00001 2.79577 R23 2.27095 0.00001 0.00000 0.00001 0.00001 2.27096 R24 2.79578 0.00000 0.00000 -0.00001 -0.00001 2.79577 R25 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R26 2.63409 0.00000 0.00000 0.00001 0.00001 2.63410 R27 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A1 1.96839 0.00000 0.00000 0.00000 0.00000 1.96838 A2 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A3 1.86746 0.00000 0.00000 0.00000 0.00000 1.86746 A4 1.94079 0.00000 0.00000 0.00000 0.00000 1.94078 A5 1.90789 0.00000 0.00000 0.00001 0.00001 1.90790 A6 1.84439 0.00000 0.00000 0.00000 0.00000 1.84440 A7 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 A8 2.08757 0.00000 0.00000 -0.00001 -0.00001 2.08756 A9 1.64625 0.00000 0.00000 0.00002 0.00002 1.64627 A10 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 A11 1.72147 0.00000 0.00000 0.00000 0.00000 1.72147 A12 1.72719 0.00000 0.00000 0.00000 0.00000 1.72719 A13 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 A14 2.08757 0.00000 0.00000 -0.00001 -0.00001 2.08756 A15 1.64625 0.00000 0.00000 0.00002 0.00002 1.64627 A16 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 A17 1.72147 0.00000 0.00000 0.00000 0.00000 1.72147 A18 1.72719 0.00000 0.00000 0.00000 0.00000 1.72719 A19 1.96839 0.00000 0.00000 0.00000 0.00000 1.96838 A20 1.94079 0.00000 0.00000 0.00000 0.00000 1.94078 A21 1.90789 0.00000 0.00000 0.00001 0.00001 1.90790 A22 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A23 1.86746 0.00000 0.00000 0.00000 0.00000 1.86746 A24 1.84439 0.00000 0.00000 0.00000 0.00000 1.84440 A25 1.75917 0.00000 0.00000 -0.00002 -0.00002 1.75915 A26 1.75917 0.00000 0.00000 -0.00002 -0.00002 1.75915 A27 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A28 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A29 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A30 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A31 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A32 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A33 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A34 2.12557 0.00000 0.00000 0.00000 0.00000 2.12556 A35 1.87515 0.00000 0.00000 0.00000 0.00000 1.87514 A36 2.28244 0.00000 0.00000 0.00001 0.00001 2.28245 A37 2.12557 0.00000 0.00000 0.00000 0.00000 2.12556 A38 1.87515 0.00000 0.00000 0.00000 0.00000 1.87514 A39 2.28244 0.00000 0.00000 0.00001 0.00001 2.28245 A40 1.70742 0.00000 0.00000 0.00002 0.00002 1.70744 A41 1.56650 0.00000 0.00000 0.00000 0.00000 1.56650 A42 1.86992 0.00000 0.00000 0.00000 0.00000 1.86992 A43 2.09499 0.00000 0.00000 0.00000 0.00000 2.09498 A44 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A45 2.21096 0.00000 0.00000 -0.00001 -0.00001 2.21096 A46 1.80143 0.00000 0.00000 0.00000 0.00000 1.80143 A47 1.70742 0.00000 0.00000 0.00002 0.00002 1.70744 A48 1.86992 0.00000 0.00000 0.00000 0.00000 1.86992 A49 1.56650 0.00000 0.00000 0.00000 0.00000 1.56650 A50 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A51 2.09499 0.00000 0.00000 0.00000 0.00000 2.09498 A52 2.21096 0.00000 0.00000 -0.00001 -0.00001 2.21096 A53 1.80143 0.00000 0.00000 0.00000 0.00000 1.80143 D1 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D2 0.58450 0.00000 0.00000 0.00002 0.00002 0.58453 D3 -1.21080 0.00000 0.00000 0.00001 0.00001 -1.21079 D4 -0.80468 0.00000 0.00000 -0.00001 -0.00001 -0.80469 D5 2.76922 0.00000 0.00000 0.00001 0.00001 2.76923 D6 0.97392 0.00000 0.00000 0.00000 0.00000 0.97392 D7 1.19536 0.00000 0.00000 -0.00001 -0.00001 1.19535 D8 -1.51393 0.00000 0.00000 0.00001 0.00001 -1.51391 D9 2.97396 0.00000 0.00000 0.00001 0.00001 2.97396 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.17837 0.00000 0.00000 -0.00001 -0.00001 2.17836 D12 -2.07505 0.00000 0.00000 0.00000 0.00000 -2.07505 D13 -2.17837 0.00000 0.00000 0.00001 0.00001 -2.17836 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.02977 0.00000 0.00000 0.00000 0.00000 2.02977 D16 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 D17 -2.02976 0.00000 0.00000 -0.00001 -0.00001 -2.02977 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.62530 0.00000 0.00000 0.00002 0.00002 -0.62528 D20 1.57497 0.00000 0.00000 0.00001 0.00001 1.57498 D21 -2.63984 0.00000 0.00000 0.00002 0.00002 -2.63981 D22 -0.61740 0.00000 0.00000 -0.00002 -0.00002 -0.61743 D23 2.77750 0.00000 0.00000 -0.00002 -0.00002 2.77748 D24 2.96651 0.00000 0.00000 0.00000 0.00000 2.96651 D25 0.07823 0.00000 0.00000 0.00000 0.00000 0.07823 D26 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D27 -1.75656 0.00000 0.00000 0.00000 0.00000 -1.75656 D28 3.06577 0.00000 0.00000 0.00000 0.00000 3.06577 D29 -1.11766 0.00000 0.00000 0.00000 0.00000 -1.11766 D30 1.12668 0.00000 0.00000 -0.00001 -0.00001 1.12668 D31 -1.16167 0.00000 0.00000 0.00000 0.00000 -1.16167 D32 0.93808 0.00000 0.00000 0.00000 0.00000 0.93808 D33 -3.10076 0.00000 0.00000 0.00000 0.00000 -3.10076 D34 0.95568 0.00000 0.00000 0.00000 0.00000 0.95568 D35 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D36 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98341 D37 2.98939 0.00000 0.00000 0.00000 0.00000 2.98939 D38 0.80468 0.00000 0.00000 0.00001 0.00001 0.80469 D39 -1.19536 0.00000 0.00000 0.00001 0.00001 -1.19535 D40 -0.58451 0.00000 0.00000 -0.00002 -0.00002 -0.58453 D41 -2.76922 0.00000 0.00000 -0.00001 -0.00001 -2.76923 D42 1.51392 0.00000 0.00000 -0.00001 -0.00001 1.51391 D43 1.21080 0.00000 0.00000 -0.00001 -0.00001 1.21079 D44 -0.97392 0.00000 0.00000 0.00000 0.00000 -0.97392 D45 -2.97396 0.00000 0.00000 0.00000 0.00000 -2.97396 D46 -2.77750 0.00000 0.00000 0.00002 0.00002 -2.77748 D47 0.61740 0.00000 0.00000 0.00002 0.00002 0.61743 D48 -0.07824 0.00000 0.00000 0.00000 0.00000 -0.07823 D49 -2.96651 0.00000 0.00000 0.00000 0.00000 -2.96651 D50 1.75656 0.00000 0.00000 0.00000 0.00000 1.75656 D51 -1.13172 0.00000 0.00000 0.00000 0.00000 -1.13172 D52 -3.06577 0.00000 0.00000 0.00000 0.00000 -3.06577 D53 -1.12668 0.00000 0.00000 0.00001 0.00001 -1.12668 D54 1.11766 0.00000 0.00000 0.00000 0.00000 1.11766 D55 1.16167 0.00000 0.00000 0.00000 0.00000 1.16167 D56 3.10076 0.00000 0.00000 0.00000 0.00000 3.10076 D57 -0.93808 0.00000 0.00000 0.00000 0.00000 -0.93808 D58 -0.95568 0.00000 0.00000 0.00000 0.00000 -0.95568 D59 0.98340 0.00000 0.00000 0.00000 0.00000 0.98341 D60 -3.05543 0.00000 0.00000 0.00000 0.00000 -3.05543 D61 -1.57497 0.00000 0.00000 -0.00001 -0.00001 -1.57498 D62 0.62530 0.00000 0.00000 -0.00002 -0.00002 0.62528 D63 2.63984 0.00000 0.00000 -0.00002 -0.00002 2.63981 D64 -0.32079 0.00000 0.00000 0.00000 0.00000 -0.32079 D65 0.32079 0.00000 0.00000 0.00000 0.00000 0.32079 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.88910 0.00000 0.00000 0.00000 0.00000 2.88910 D68 -2.88910 0.00000 0.00000 0.00000 0.00000 -2.88910 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.98970 0.00000 0.00000 -0.00002 -0.00002 2.98968 D71 -0.15950 0.00000 0.00000 -0.00004 -0.00004 -0.15954 D72 -2.98970 0.00000 0.00000 0.00002 0.00002 -2.98968 D73 0.15950 0.00000 0.00000 0.00004 0.00004 0.15954 D74 -1.83744 0.00000 0.00000 0.00001 0.00001 -1.83742 D75 2.80041 0.00000 0.00000 0.00000 0.00000 2.80041 D76 0.09652 0.00000 0.00000 0.00003 0.00003 0.09654 D77 1.29562 0.00000 0.00000 -0.00001 -0.00001 1.29561 D78 -0.34972 0.00000 0.00000 -0.00003 -0.00003 -0.34974 D79 -3.05361 0.00000 0.00000 0.00000 0.00000 -3.05361 D80 1.83744 0.00000 0.00000 -0.00001 -0.00001 1.83742 D81 -0.09652 0.00000 0.00000 -0.00003 -0.00003 -0.09654 D82 -2.80041 0.00000 0.00000 0.00000 0.00000 -2.80041 D83 -1.29562 0.00000 0.00000 0.00001 0.00001 -1.29561 D84 3.05361 0.00000 0.00000 0.00000 0.00000 3.05361 D85 0.34972 0.00000 0.00000 0.00002 0.00002 0.34974 D86 0.64258 0.00000 0.00000 0.00001 0.00001 0.64259 D87 2.36885 0.00000 0.00000 0.00003 0.00003 2.36888 D88 -1.30102 0.00000 0.00000 0.00000 0.00000 -1.30102 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 1.82004 0.00000 0.00000 0.00002 0.00002 1.82006 D91 -1.79678 0.00000 0.00000 0.00000 0.00000 -1.79679 D92 -1.82004 0.00000 0.00000 -0.00002 -0.00002 -1.82006 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 2.66636 0.00000 0.00000 -0.00002 -0.00002 2.66634 D95 1.79678 0.00000 0.00000 0.00000 0.00000 1.79679 D96 -2.66636 0.00000 0.00000 0.00002 0.00002 -2.66634 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -0.64258 0.00000 0.00000 -0.00001 -0.00001 -0.64259 D99 -2.36885 0.00000 0.00000 -0.00003 -0.00003 -2.36888 D100 1.30102 0.00000 0.00000 0.00000 0.00000 1.30102 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000054 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy= 4.393318D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,4) 1.558 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,6) 1.098 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3912 -DE/DX = 0.0 ! ! R7 R(2,20) 2.269 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3912 -DE/DX = 0.0 ! ! R11 R(3,22) 2.269 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,8) 1.098 -DE/DX = 0.0 ! ! R14 R(5,21) 2.3487 -DE/DX = 0.0 ! ! R15 R(7,23) 2.3487 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(11,13) 1.4033 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0867 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4001 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4001 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2017 -DE/DX = 0.0 ! ! R22 R(16,20) 1.4795 -DE/DX = 0.0 ! ! R23 R(18,19) 1.2017 -DE/DX = 0.0 ! ! R24 R(18,22) 1.4795 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0817 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3939 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7802 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.5312 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.9976 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.1989 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.3142 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.676 -DE/DX = 0.0 ! ! A7 A(1,2,10) 116.6318 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.6088 -DE/DX = 0.0 ! ! A9 A(1,2,20) 94.3232 -DE/DX = 0.0 ! ! A10 A(10,2,13) 118.9606 -DE/DX = 0.0 ! ! A11 A(10,2,20) 98.6328 -DE/DX = 0.0 ! ! A12 A(13,2,20) 98.9609 -DE/DX = 0.0 ! ! A13 A(4,3,9) 116.6318 -DE/DX = 0.0 ! ! A14 A(4,3,11) 119.6088 -DE/DX = 0.0 ! ! A15 A(4,3,22) 94.3232 -DE/DX = 0.0 ! ! A16 A(9,3,11) 118.9606 -DE/DX = 0.0 ! ! A17 A(9,3,22) 98.6329 -DE/DX = 0.0 ! ! A18 A(11,3,22) 98.9609 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7802 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.1989 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.3142 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.5311 -DE/DX = 0.0 ! ! A23 A(3,4,8) 106.9976 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.676 -DE/DX = 0.0 ! ! A25 A(1,5,21) 100.7931 -DE/DX = 0.0 ! ! A26 A(4,7,23) 100.7931 -DE/DX = 0.0 ! ! A27 A(3,11,12) 120.0993 -DE/DX = 0.0 ! ! A28 A(3,11,13) 118.504 -DE/DX = 0.0 ! ! A29 A(12,11,13) 119.7818 -DE/DX = 0.0 ! ! A30 A(2,13,11) 118.504 -DE/DX = 0.0 ! ! A31 A(2,13,14) 120.0993 -DE/DX = 0.0 ! ! A32 A(11,13,14) 119.7818 -DE/DX = 0.0 ! ! A33 A(16,15,18) 109.2827 -DE/DX = 0.0 ! ! A34 A(15,16,17) 121.7859 -DE/DX = 0.0 ! ! A35 A(15,16,20) 107.4381 -DE/DX = 0.0 ! ! A36 A(17,16,20) 130.7742 -DE/DX = 0.0 ! ! A37 A(15,18,19) 121.7859 -DE/DX = 0.0 ! ! A38 A(15,18,22) 107.4381 -DE/DX = 0.0 ! ! A39 A(19,18,22) 130.7742 -DE/DX = 0.0 ! ! A40 A(2,20,16) 97.8282 -DE/DX = 0.0 ! ! A41 A(2,20,21) 89.7536 -DE/DX = 0.0 ! ! A42 A(2,20,22) 107.1384 -DE/DX = 0.0 ! ! A43 A(16,20,21) 120.0338 -DE/DX = 0.0 ! ! A44 A(16,20,22) 107.4991 -DE/DX = 0.0 ! ! A45 A(21,20,22) 126.6789 -DE/DX = 0.0 ! ! A46 A(5,21,20) 103.2142 -DE/DX = 0.0 ! ! A47 A(3,22,18) 97.8282 -DE/DX = 0.0 ! ! A48 A(3,22,20) 107.1384 -DE/DX = 0.0 ! ! A49 A(3,22,23) 89.7537 -DE/DX = 0.0 ! ! A50 A(18,22,20) 107.4991 -DE/DX = 0.0 ! ! A51 A(18,22,23) 120.0338 -DE/DX = 0.0 ! ! A52 A(20,22,23) 126.6788 -DE/DX = 0.0 ! ! A53 A(7,23,22) 103.2142 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -171.2796 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 33.4896 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -69.3738 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -46.1047 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 158.6646 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 55.8012 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 68.4892 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -86.7415 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) 170.3951 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.8114 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -118.8916 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.8114 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.297 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 118.8917 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.2969 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(2,1,5,21) -35.8271 -DE/DX = 0.0 ! ! D20 D(4,1,5,21) 90.2391 -DE/DX = 0.0 ! ! D21 D(6,1,5,21) -151.2514 -DE/DX = 0.0 ! ! D22 D(1,2,13,11) -35.3746 -DE/DX = 0.0 ! ! D23 D(1,2,13,14) 159.1392 -DE/DX = 0.0 ! ! D24 D(10,2,13,11) 169.9687 -DE/DX = 0.0 ! ! D25 D(10,2,13,14) 4.4825 -DE/DX = 0.0 ! ! D26 D(20,2,13,11) 64.8429 -DE/DX = 0.0 ! ! D27 D(20,2,13,14) -100.6433 -DE/DX = 0.0 ! ! D28 D(1,2,20,16) 175.6556 -DE/DX = 0.0 ! ! D29 D(1,2,20,21) -64.0375 -DE/DX = 0.0 ! ! D30 D(1,2,20,22) 64.5542 -DE/DX = 0.0 ! ! D31 D(10,2,20,16) -66.5589 -DE/DX = 0.0 ! ! D32 D(10,2,20,21) 53.748 -DE/DX = 0.0 ! ! D33 D(10,2,20,22) -177.6603 -DE/DX = 0.0 ! ! D34 D(13,2,20,16) 54.7564 -DE/DX = 0.0 ! ! D35 D(13,2,20,21) 175.0634 -DE/DX = 0.0 ! ! D36 D(13,2,20,22) -56.3449 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 171.2797 -DE/DX = 0.0 ! ! D38 D(9,3,4,7) 46.1047 -DE/DX = 0.0 ! ! D39 D(9,3,4,8) -68.4892 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -33.4897 -DE/DX = 0.0 ! ! D41 D(11,3,4,7) -158.6647 -DE/DX = 0.0 ! ! D42 D(11,3,4,8) 86.7414 -DE/DX = 0.0 ! ! D43 D(22,3,4,1) 69.3737 -DE/DX = 0.0 ! ! D44 D(22,3,4,7) -55.8013 -DE/DX = 0.0 ! ! D45 D(22,3,4,8) -170.3951 -DE/DX = 0.0 ! ! D46 D(4,3,11,12) -159.1392 -DE/DX = 0.0 ! ! D47 D(4,3,11,13) 35.3747 -DE/DX = 0.0 ! ! D48 D(9,3,11,12) -4.4825 -DE/DX = 0.0 ! ! D49 D(9,3,11,13) -169.9687 -DE/DX = 0.0 ! ! D50 D(22,3,11,12) 100.6433 -DE/DX = 0.0 ! ! D51 D(22,3,11,13) -64.8429 -DE/DX = 0.0 ! ! D52 D(4,3,22,18) -175.6556 -DE/DX = 0.0 ! ! D53 D(4,3,22,20) -64.5542 -DE/DX = 0.0 ! ! D54 D(4,3,22,23) 64.0375 -DE/DX = 0.0 ! ! D55 D(9,3,22,18) 66.5589 -DE/DX = 0.0 ! ! D56 D(9,3,22,20) 177.6603 -DE/DX = 0.0 ! ! D57 D(9,3,22,23) -53.748 -DE/DX = 0.0 ! ! D58 D(11,3,22,18) -54.7564 -DE/DX = 0.0 ! ! D59 D(11,3,22,20) 56.3449 -DE/DX = 0.0 ! ! D60 D(11,3,22,23) -175.0634 -DE/DX = 0.0 ! ! D61 D(1,4,7,23) -90.2391 -DE/DX = 0.0 ! ! D62 D(3,4,7,23) 35.8271 -DE/DX = 0.0 ! ! D63 D(8,4,7,23) 151.2514 -DE/DX = 0.0 ! ! D64 D(1,5,21,20) -18.3799 -DE/DX = 0.0 ! ! D65 D(4,7,23,22) 18.3798 -DE/DX = 0.0 ! ! D66 D(3,11,13,2) 0.0 -DE/DX = 0.0 ! ! D67 D(3,11,13,14) 165.5334 -DE/DX = 0.0 ! ! D68 D(12,11,13,2) -165.5335 -DE/DX = 0.0 ! ! D69 D(12,11,13,14) 0.0 -DE/DX = 0.0 ! ! D70 D(18,15,16,17) 171.297 -DE/DX = 0.0 ! ! D71 D(18,15,16,20) -9.1386 -DE/DX = 0.0 ! ! D72 D(16,15,18,19) -171.297 -DE/DX = 0.0 ! ! D73 D(16,15,18,22) 9.1386 -DE/DX = 0.0 ! ! D74 D(15,16,20,2) -105.2775 -DE/DX = 0.0 ! ! D75 D(15,16,20,21) 160.4517 -DE/DX = 0.0 ! ! D76 D(15,16,20,22) 5.5301 -DE/DX = 0.0 ! ! D77 D(17,16,20,2) 74.2336 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -20.0372 -DE/DX = 0.0 ! ! D79 D(17,16,20,22) -174.9588 -DE/DX = 0.0 ! ! D80 D(15,18,22,3) 105.2775 -DE/DX = 0.0 ! ! D81 D(15,18,22,20) -5.5302 -DE/DX = 0.0 ! ! D82 D(15,18,22,23) -160.4516 -DE/DX = 0.0 ! ! D83 D(19,18,22,3) -74.2336 -DE/DX = 0.0 ! ! D84 D(19,18,22,20) 174.9588 -DE/DX = 0.0 ! ! D85 D(19,18,22,23) 20.0373 -DE/DX = 0.0 ! ! D86 D(2,20,21,5) 36.8174 -DE/DX = 0.0 ! ! D87 D(16,20,21,5) 135.725 -DE/DX = 0.0 ! ! D88 D(22,20,21,5) -74.5431 -DE/DX = 0.0 ! ! D89 D(2,20,22,3) 0.0 -DE/DX = 0.0 ! ! D90 D(2,20,22,18) 104.2807 -DE/DX = 0.0 ! ! D91 D(2,20,22,23) -102.9481 -DE/DX = 0.0 ! ! D92 D(16,20,22,3) -104.2807 -DE/DX = 0.0 ! ! D93 D(16,20,22,18) 0.0 -DE/DX = 0.0 ! ! D94 D(16,20,22,23) 152.7712 -DE/DX = 0.0 ! ! D95 D(21,20,22,3) 102.948 -DE/DX = 0.0 ! ! D96 D(21,20,22,18) -152.7713 -DE/DX = 0.0 ! ! D97 D(21,20,22,23) -0.0001 -DE/DX = 0.0 ! ! D98 D(3,22,23,7) -36.8173 -DE/DX = 0.0 ! ! D99 D(18,22,23,7) -135.725 -DE/DX = 0.0 ! ! 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000098\\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 1 hours 7 minutes 43.7 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 09:28:00 2014.