Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90874/Gau-16541.inp" -scrdir="/home/scan-user-1/run/90874/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16542. 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 20-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6741016.cx1b/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46696 1.13966 -0.2433 O -2.15495 0.00009 0.21846 C -1.46707 -1.13958 -0.24322 C -0.27737 -0.7043 -1.02615 C -0.27736 0.70421 -1.02626 H 0.14211 -1.34908 -1.80253 H 0.14217 1.34883 -1.80277 O -1.94933 2.21964 0.05793 O -1.94961 -2.2195 0.05796 C 0.84615 -0.69849 1.43614 C 1.30332 -1.35729 0.297 C 1.30352 1.35723 0.29677 C 0.84633 0.69873 1.43605 H 1.15345 2.44424 0.19146 H 1.15308 -2.4443 0.19188 C 2.40182 0.76131 -0.51591 C 2.40165 -0.76166 -0.51582 H 2.35243 -1.14457 -1.56976 H 3.37619 -1.12982 -0.08819 H 0.34901 -1.25413 2.24578 H 0.34946 1.25462 2.24568 H 2.35271 1.14411 -1.5699 H 3.37638 1.12938 -0.08826 Add virtual bond connecting atoms C11 and C4 Dist= 4.09D+00. Add virtual bond connecting atoms C12 and C5 Dist= 4.09D+00. Add virtual bond connecting atoms H18 and H6 Dist= 4.22D+00. Add virtual bond connecting atoms H22 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) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4892 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4085 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(6,18) 2.2319 calculate D2E/DX2 analytically ! ! R13 R(7,22) 2.2322 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3931 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.3972 calculate D2E/DX2 analytically ! ! R16 R(10,20) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.1024 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.4906 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3931 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.1024 calculate D2E/DX2 analytically ! ! R21 R(12,16) 1.4906 calculate D2E/DX2 analytically ! ! R22 R(13,21) 1.1006 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.523 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.1224 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.1261 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.1224 calculate D2E/DX2 analytically ! ! R27 R(17,19) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0178 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 116.2179 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 134.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9648 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0179 calculate D2E/DX2 analytically ! ! A6 A(2,3,9) 116.2185 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 134.7614 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.9981 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.5065 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 100.0215 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.15 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.5794 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 88.6217 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.9987 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.5104 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 100.0213 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.148 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.5745 calculate D2E/DX2 analytically ! ! A19 A(7,5,12) 88.6222 calculate D2E/DX2 analytically ! ! A20 A(4,6,18) 104.5933 calculate D2E/DX2 analytically ! ! A21 A(5,7,22) 104.5909 calculate D2E/DX2 analytically ! ! A22 A(11,10,13) 118.2168 calculate D2E/DX2 analytically ! ! A23 A(11,10,20) 120.7313 calculate D2E/DX2 analytically ! ! A24 A(13,10,20) 120.3277 calculate D2E/DX2 analytically ! ! A25 A(4,11,10) 96.7569 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 98.0363 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 94.8358 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 119.9712 calculate D2E/DX2 analytically ! ! A29 A(10,11,17) 119.9176 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 116.2609 calculate D2E/DX2 analytically ! ! A31 A(5,12,13) 96.7589 calculate D2E/DX2 analytically ! ! A32 A(5,12,14) 98.0369 calculate D2E/DX2 analytically ! ! A33 A(5,12,16) 94.8396 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 119.9711 calculate D2E/DX2 analytically ! ! A35 A(13,12,16) 119.9157 calculate D2E/DX2 analytically ! ! A36 A(14,12,16) 116.2604 calculate D2E/DX2 analytically ! ! A37 A(10,13,12) 118.216 calculate D2E/DX2 analytically ! ! A38 A(10,13,21) 120.3283 calculate D2E/DX2 analytically ! ! A39 A(12,13,21) 120.7314 calculate D2E/DX2 analytically ! ! A40 A(12,16,17) 113.5579 calculate D2E/DX2 analytically ! ! A41 A(12,16,22) 110.0831 calculate D2E/DX2 analytically ! ! A42 A(12,16,23) 107.4544 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 109.9435 calculate D2E/DX2 analytically ! ! A44 A(17,16,23) 109.0821 calculate D2E/DX2 analytically ! ! A45 A(22,16,23) 106.4394 calculate D2E/DX2 analytically ! ! A46 A(11,17,16) 113.5603 calculate D2E/DX2 analytically ! ! A47 A(11,17,18) 110.0847 calculate D2E/DX2 analytically ! ! A48 A(11,17,19) 107.4557 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 109.943 calculate D2E/DX2 analytically ! ! A50 A(16,17,19) 109.078 calculate D2E/DX2 analytically ! ! A51 A(18,17,19) 106.4384 calculate D2E/DX2 analytically ! ! A52 A(6,18,17) 99.9397 calculate D2E/DX2 analytically ! ! A53 A(7,22,16) 99.9372 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.5226 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 179.0219 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.3179 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 153.9683 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -111.6849 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,4) -179.1067 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,7) -25.4562 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,12) 68.8905 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.526 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.0138 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.3269 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -153.9734 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) 111.6812 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,5) 179.0916 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,6) 25.4452 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,11) -68.9002 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0054 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -151.7296 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 106.7255 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 151.734 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) -0.001 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,12) -101.5458 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) -106.7169 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) 101.5481 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 0.0033 calculate D2E/DX2 analytically ! ! D26 D(3,4,6,18) -139.6243 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,18) 72.0933 calculate D2E/DX2 analytically ! ! D28 D(11,4,6,18) -38.7964 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,10) -54.0353 calculate D2E/DX2 analytically ! ! D30 D(3,4,11,15) 67.6179 calculate D2E/DX2 analytically ! ! D31 D(3,4,11,17) -174.9699 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,10) 57.52 calculate D2E/DX2 analytically ! ! D33 D(5,4,11,15) 179.1732 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,17) -63.4146 calculate D2E/DX2 analytically ! ! D35 D(6,4,11,10) -174.7924 calculate D2E/DX2 analytically ! ! D36 D(6,4,11,15) -53.1392 calculate D2E/DX2 analytically ! ! D37 D(6,4,11,17) 64.273 calculate D2E/DX2 analytically ! ! D38 D(1,5,7,22) 139.6214 calculate D2E/DX2 analytically ! ! D39 D(4,5,7,22) -72.0902 calculate D2E/DX2 analytically ! ! D40 D(12,5,7,22) 38.7932 calculate D2E/DX2 analytically ! ! D41 D(1,5,12,13) 54.029 calculate D2E/DX2 analytically ! ! D42 D(1,5,12,14) -67.6247 calculate D2E/DX2 analytically ! ! D43 D(1,5,12,16) 174.9628 calculate D2E/DX2 analytically ! ! D44 D(4,5,12,13) -57.5254 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,14) -179.179 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,16) 63.4085 calculate D2E/DX2 analytically ! ! D47 D(7,5,12,13) 174.79 calculate D2E/DX2 analytically ! ! D48 D(7,5,12,14) 53.1363 calculate D2E/DX2 analytically ! ! D49 D(7,5,12,16) -64.2762 calculate D2E/DX2 analytically ! ! D50 D(4,6,18,17) 20.136 calculate D2E/DX2 analytically ! ! D51 D(5,7,22,16) -20.132 calculate D2E/DX2 analytically ! ! D52 D(13,10,11,4) -65.8821 calculate D2E/DX2 analytically ! ! D53 D(13,10,11,15) -169.2283 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,17) 33.6801 calculate D2E/DX2 analytically ! ! D55 D(20,10,11,4) 104.3994 calculate D2E/DX2 analytically ! ! D56 D(20,10,11,15) 1.0532 calculate D2E/DX2 analytically ! ! D57 D(20,10,11,17) -156.0384 calculate D2E/DX2 analytically ! ! D58 D(11,10,13,12) 0.0078 calculate D2E/DX2 analytically ! ! D59 D(11,10,13,21) 170.33 calculate D2E/DX2 analytically ! ! D60 D(20,10,13,12) -170.3143 calculate D2E/DX2 analytically ! ! D61 D(20,10,13,21) 0.0078 calculate D2E/DX2 analytically ! ! D62 D(4,11,17,16) 68.4405 calculate D2E/DX2 analytically ! ! D63 D(4,11,17,18) -55.3146 calculate D2E/DX2 analytically ! ! D64 D(4,11,17,19) -170.8348 calculate D2E/DX2 analytically ! ! D65 D(10,11,17,16) -32.2156 calculate D2E/DX2 analytically ! ! D66 D(10,11,17,18) -155.9707 calculate D2E/DX2 analytically ! ! D67 D(10,11,17,19) 88.5091 calculate D2E/DX2 analytically ! ! D68 D(15,11,17,16) 169.8715 calculate D2E/DX2 analytically ! ! D69 D(15,11,17,18) 46.1164 calculate D2E/DX2 analytically ! ! D70 D(15,11,17,19) -69.4038 calculate D2E/DX2 analytically ! ! D71 D(5,12,13,10) 65.8726 calculate D2E/DX2 analytically ! ! D72 D(5,12,13,21) -104.4089 calculate D2E/DX2 analytically ! ! D73 D(14,12,13,10) 169.2208 calculate D2E/DX2 analytically ! ! D74 D(14,12,13,21) -1.0608 calculate D2E/DX2 analytically ! ! D75 D(16,12,13,10) -33.6949 calculate D2E/DX2 analytically ! ! D76 D(16,12,13,21) 156.0236 calculate D2E/DX2 analytically ! ! D77 D(5,12,16,17) -68.433 calculate D2E/DX2 analytically ! ! D78 D(5,12,16,22) 55.3197 calculate D2E/DX2 analytically ! ! D79 D(5,12,16,23) 170.8396 calculate D2E/DX2 analytically ! ! D80 D(13,12,16,17) 32.2274 calculate D2E/DX2 analytically ! ! D81 D(13,12,16,22) 155.9801 calculate D2E/DX2 analytically ! ! D82 D(13,12,16,23) -88.5 calculate D2E/DX2 analytically ! ! D83 D(14,12,16,17) -169.8665 calculate D2E/DX2 analytically ! ! D84 D(14,12,16,22) -46.1138 calculate D2E/DX2 analytically ! ! D85 D(14,12,16,23) 69.4061 calculate D2E/DX2 analytically ! ! D86 D(12,16,17,11) -0.0048 calculate D2E/DX2 analytically ! ! D87 D(12,16,17,18) 123.8274 calculate D2E/DX2 analytically ! ! D88 D(12,16,17,19) -119.8118 calculate D2E/DX2 analytically ! ! D89 D(22,16,17,11) -123.8335 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,18) -0.0013 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,19) 116.3595 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,11) 119.8019 calculate D2E/DX2 analytically ! ! D93 D(23,16,17,18) -116.366 calculate D2E/DX2 analytically ! ! D94 D(23,16,17,19) -0.0051 calculate D2E/DX2 analytically ! ! D95 D(12,16,22,7) -33.8018 calculate D2E/DX2 analytically ! ! D96 D(17,16,22,7) 92.0269 calculate D2E/DX2 analytically ! ! D97 D(23,16,22,7) -149.9604 calculate D2E/DX2 analytically ! ! D98 D(11,17,18,6) 33.7988 calculate D2E/DX2 analytically ! ! D99 D(16,17,18,6) -92.0338 calculate D2E/DX2 analytically ! ! D100 D(19,17,18,6) 149.9591 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 -1.466962 1.139661 -0.243304 2 8 0 -2.154950 0.000085 0.218461 3 6 0 -1.467067 -1.139584 -0.243220 4 6 0 -0.277370 -0.704297 -1.026147 5 6 0 -0.277356 0.704209 -1.026264 6 1 0 0.142114 -1.349084 -1.802531 7 1 0 0.142165 1.348832 -1.802769 8 8 0 -1.949333 2.219643 0.057931 9 8 0 -1.949609 -2.219505 0.057958 10 6 0 0.846145 -0.698492 1.436144 11 6 0 1.303320 -1.357288 0.296999 12 6 0 1.303520 1.357232 0.296765 13 6 0 0.846330 0.698730 1.436053 14 1 0 1.153447 2.444241 0.191460 15 1 0 1.153080 -2.444296 0.191883 16 6 0 2.401817 0.761313 -0.515908 17 6 0 2.401649 -0.761662 -0.515815 18 1 0 2.352430 -1.144565 -1.569764 19 1 0 3.376195 -1.129822 -0.088193 20 1 0 0.349014 -1.254133 2.245782 21 1 0 0.349458 1.254617 2.245682 22 1 0 2.352707 1.144109 -1.569904 23 1 0 3.376379 1.129383 -0.088256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408967 0.000000 3 C 2.279245 1.408964 0.000000 4 C 2.329840 2.360193 1.489237 0.000000 5 C 1.489230 2.360188 2.329837 1.408506 0.000000 6 H 3.348755 3.343825 2.250511 1.092926 2.234850 7 H 2.250550 3.343835 3.348736 2.234836 1.092931 8 O 1.220568 2.234835 3.407004 3.538377 2.503502 9 O 3.407008 2.234839 1.220568 2.503502 3.538371 10 C 3.398502 3.313207 2.892365 2.706510 3.048488 11 C 3.768440 3.715947 2.830949 2.162334 2.915361 12 C 2.831004 3.716046 3.768531 2.915340 2.162409 13 C 2.892400 3.313354 3.398700 3.048543 2.706603 14 H 2.959306 4.113407 4.460924 3.666483 2.560812 15 H 4.460802 4.113243 2.959182 2.560738 3.666485 16 C 3.896782 4.677916 4.319263 3.096191 2.727947 17 C 4.319194 4.677822 3.896677 2.727796 3.096192 18 H 4.643806 4.982414 4.043302 2.721250 3.260235 19 H 5.350774 5.653697 4.845752 3.795966 4.194291 20 H 3.901739 3.457301 3.083246 3.376418 3.864418 21 H 3.083447 3.457678 3.902127 3.864598 3.376606 22 H 4.043484 4.982571 4.643922 3.260304 2.721450 23 H 4.845833 5.653760 5.350812 4.194270 3.796105 6 7 8 9 10 6 H 0.000000 7 H 2.697915 0.000000 8 O 4.535557 2.931703 0.000000 9 O 2.931613 4.535510 4.439148 0.000000 10 C 3.377564 3.895855 4.269623 3.468302 0.000000 11 C 2.399268 3.616682 4.840593 3.373738 1.393080 12 C 3.616635 2.399346 3.373699 4.840757 2.394447 13 C 3.895880 3.377639 3.468159 4.269955 1.397223 14 H 4.403192 2.489892 3.113763 5.603330 3.394178 15 H 2.489824 4.403226 5.603145 3.113703 2.165693 16 C 3.348945 2.665936 4.624773 5.305611 2.891653 17 C 2.665745 3.348985 5.305507 4.624713 2.496743 18 H 2.231928 3.340148 5.698460 4.723612 3.391659 19 H 3.666920 4.420683 6.292973 5.438102 2.985096 20 H 4.054708 4.817570 4.704913 3.316955 1.100632 21 H 4.817704 4.054849 3.316922 4.705462 2.171793 22 H 3.340186 2.232181 4.723788 5.698575 3.834219 23 H 4.420634 3.667132 5.438129 6.293058 3.473760 11 12 13 14 15 11 C 0.000000 12 C 2.714520 0.000000 13 C 2.394472 1.393062 0.000000 14 H 3.805946 1.102361 2.165673 0.000000 15 H 1.102364 3.805949 3.394211 4.888537 0.000000 16 C 2.521108 1.490575 2.496720 2.211570 3.512299 17 C 1.490558 2.521088 2.891635 3.512273 2.211564 18 H 2.151902 3.292891 3.834189 4.173607 2.496224 19 H 2.120595 3.260309 3.473780 4.218144 2.597792 20 H 2.172349 3.395434 2.171787 4.306428 2.506295 21 H 3.395477 2.172335 1.100632 2.506278 4.306490 22 H 3.292951 2.151899 3.391653 2.496192 4.173685 23 H 3.260296 2.120590 2.984984 2.597792 4.218141 16 17 18 19 20 16 C 0.000000 17 C 1.522976 0.000000 18 H 2.178399 1.122428 0.000000 19 H 2.169964 1.126118 1.800934 0.000000 20 H 3.987851 3.475954 4.310924 3.824489 0.000000 21 H 3.475903 3.987823 4.932098 4.504848 2.508750 22 H 1.122431 2.178408 2.288674 2.900647 4.932120 23 H 1.126114 2.170013 2.900720 2.259205 4.504867 21 22 23 21 H 0.000000 22 H 4.310906 0.000000 23 H 3.824291 1.800945 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 -1.466962 1.139661 -0.243304 2 8 0 -2.154950 0.000085 0.218461 3 6 0 -1.467067 -1.139584 -0.243220 4 6 0 -0.277370 -0.704297 -1.026147 5 6 0 -0.277356 0.704209 -1.026264 6 1 0 0.142114 -1.349084 -1.802531 7 1 0 0.142165 1.348832 -1.802769 8 8 0 -1.949333 2.219643 0.057931 9 8 0 -1.949609 -2.219505 0.057958 10 6 0 0.846145 -0.698492 1.436144 11 6 0 1.303320 -1.357288 0.296999 12 6 0 1.303520 1.357232 0.296765 13 6 0 0.846330 0.698730 1.436053 14 1 0 1.153447 2.444241 0.191460 15 1 0 1.153080 -2.444296 0.191883 16 6 0 2.401817 0.761313 -0.515908 17 6 0 2.401649 -0.761662 -0.515815 18 1 0 2.352430 -1.144565 -1.569764 19 1 0 3.376195 -1.129822 -0.088193 20 1 0 0.349014 -1.254133 2.245782 21 1 0 0.349458 1.254617 2.245682 22 1 0 2.352707 1.144109 -1.569904 23 1 0 3.376379 1.129383 -0.088256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577755 0.8580765 0.6509461 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 817.5057966469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671575300 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-01 1.78D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.77D-03 1.01D-02. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.92D-05 7.49D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-07 3.77D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-10 1.52D-06. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-13 5.19D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19841 -19.14153 -19.14153 -10.32382 -10.32380 Alpha occ. eigenvalues -- -10.23793 -10.23791 -10.23271 -10.23221 -10.22243 Alpha occ. eigenvalues -- -10.22221 -10.21137 -10.21082 -1.11399 -1.04311 Alpha occ. eigenvalues -- -1.00115 -0.88517 -0.81590 -0.77802 -0.77767 Alpha occ. eigenvalues -- -0.68095 -0.64026 -0.62702 -0.60723 -0.57685 Alpha occ. eigenvalues -- -0.53903 -0.50093 -0.49577 -0.48873 -0.46702 Alpha occ. eigenvalues -- -0.46129 -0.45215 -0.43710 -0.43248 -0.42402 Alpha occ. eigenvalues -- -0.42109 -0.39534 -0.39229 -0.37645 -0.36893 Alpha occ. eigenvalues -- -0.36100 -0.34773 -0.30568 -0.29584 -0.26611 Alpha occ. eigenvalues -- -0.26137 -0.24772 Alpha virt. eigenvalues -- -0.06252 -0.05625 0.01074 0.04502 0.05223 Alpha virt. eigenvalues -- 0.08422 0.09717 0.09847 0.12428 0.13494 Alpha virt. eigenvalues -- 0.13558 0.14865 0.16614 0.16977 0.17183 Alpha virt. eigenvalues -- 0.19119 0.21458 0.21596 0.22229 0.25200 Alpha virt. eigenvalues -- 0.27487 0.28180 0.29996 0.31302 0.38225 Alpha virt. eigenvalues -- 0.39911 0.41624 0.44835 0.45191 0.46606 Alpha virt. eigenvalues -- 0.48350 0.50128 0.52745 0.53592 0.54224 Alpha virt. eigenvalues -- 0.55815 0.56411 0.57447 0.59501 0.61923 Alpha virt. eigenvalues -- 0.62183 0.64066 0.65036 0.65398 0.67185 Alpha virt. eigenvalues -- 0.69724 0.71830 0.73807 0.75506 0.77843 Alpha virt. eigenvalues -- 0.77930 0.78047 0.80656 0.81105 0.81905 Alpha virt. eigenvalues -- 0.82648 0.83119 0.83544 0.84204 0.85171 Alpha virt. eigenvalues -- 0.85875 0.86679 0.89546 0.89675 0.91168 Alpha virt. eigenvalues -- 0.93861 0.94791 0.98148 1.00027 1.02018 Alpha virt. eigenvalues -- 1.03845 1.05671 1.06831 1.07408 1.08326 Alpha virt. eigenvalues -- 1.13795 1.16528 1.18806 1.20708 1.23727 Alpha virt. eigenvalues -- 1.24800 1.34647 1.35158 1.35397 1.38807 Alpha virt. eigenvalues -- 1.41223 1.41818 1.42892 1.45460 1.49296 Alpha virt. eigenvalues -- 1.50452 1.53754 1.55059 1.63597 1.63895 Alpha virt. eigenvalues -- 1.67078 1.72683 1.74106 1.74496 1.75811 Alpha virt. eigenvalues -- 1.76636 1.79674 1.80883 1.81909 1.83503 Alpha virt. eigenvalues -- 1.83508 1.85629 1.86086 1.87627 1.90422 Alpha virt. eigenvalues -- 1.92788 1.94040 1.97982 1.99225 2.02162 Alpha virt. eigenvalues -- 2.03920 2.04554 2.06165 2.07392 2.11823 Alpha virt. eigenvalues -- 2.12715 2.14606 2.21585 2.21692 2.26782 Alpha virt. eigenvalues -- 2.26855 2.28633 2.30126 2.32532 2.34740 Alpha virt. eigenvalues -- 2.38042 2.39141 2.41982 2.42177 2.44307 Alpha virt. eigenvalues -- 2.52344 2.57023 2.58446 2.62077 2.64499 Alpha virt. eigenvalues -- 2.65604 2.66218 2.67683 2.68538 2.70079 Alpha virt. eigenvalues -- 2.71774 2.76368 2.81114 2.87460 2.91523 Alpha virt. eigenvalues -- 2.99011 3.02164 3.10638 3.13160 3.21273 Alpha virt. eigenvalues -- 4.03962 4.09914 4.12338 4.18835 4.23811 Alpha virt. eigenvalues -- 4.36257 4.41472 4.42519 4.52073 4.54425 Alpha virt. eigenvalues -- 4.56296 4.76867 4.93629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.347830 0.219065 -0.026911 -0.026985 0.303251 0.003185 2 O 0.219065 8.345042 0.219059 -0.091167 -0.091169 0.002134 3 C -0.026911 0.219059 4.347854 0.303244 -0.026986 -0.023726 4 C -0.026985 -0.091167 0.303244 5.427729 0.360581 0.355223 5 C 0.303251 -0.091169 -0.026986 0.360581 5.427708 -0.028808 6 H 0.003185 0.002134 -0.023726 0.355223 -0.028808 0.520870 7 H -0.023724 0.002134 0.003186 -0.028811 0.355228 -0.002786 8 O 0.598588 -0.078194 0.000585 0.002923 -0.066714 -0.000026 9 O 0.000584 -0.078193 0.598591 -0.066713 0.002923 0.000169 10 C -0.001309 0.002517 -0.004642 -0.008364 -0.038994 0.000251 11 C 0.000404 -0.001261 -0.012063 0.126092 -0.023934 -0.013897 12 C -0.012063 -0.001260 0.000403 -0.023927 0.126100 0.001357 13 C -0.004635 0.002513 -0.001307 -0.038986 -0.008362 0.000960 14 H -0.000022 0.000080 -0.000036 0.001804 -0.016993 -0.000056 15 H -0.000036 0.000080 -0.000021 -0.016994 0.001804 -0.000487 16 C 0.001277 -0.000014 0.000132 -0.012854 -0.019751 -0.000568 17 C 0.000131 -0.000014 0.001277 -0.019757 -0.012851 -0.004227 18 H -0.000031 0.000000 0.000374 -0.007593 0.001528 0.006166 19 H 0.000005 0.000000 -0.000045 0.002831 0.000193 0.000080 20 H -0.000083 -0.000332 0.001814 0.000769 0.000054 -0.000099 21 H 0.001813 -0.000331 -0.000083 0.000053 0.000769 0.000009 22 H 0.000373 0.000000 -0.000031 0.001528 -0.007588 -0.000402 23 H -0.000045 0.000000 0.000005 0.000193 0.002830 0.000019 7 8 9 10 11 12 1 C -0.023724 0.598588 0.000584 -0.001309 0.000404 -0.012063 2 O 0.002134 -0.078194 -0.078193 0.002517 -0.001261 -0.001260 3 C 0.003186 0.000585 0.598591 -0.004642 -0.012063 0.000403 4 C -0.028811 0.002923 -0.066713 -0.008364 0.126092 -0.023927 5 C 0.355228 -0.066714 0.002923 -0.038994 -0.023934 0.126100 6 H -0.002786 -0.000026 0.000169 0.000251 -0.013897 0.001357 7 H 0.520863 0.000168 -0.000026 0.000960 0.001357 -0.013891 8 O 0.000168 8.012540 -0.000041 0.000150 0.000021 -0.002206 9 O -0.000026 -0.000041 8.012534 -0.002487 -0.002206 0.000021 10 C 0.000960 0.000150 -0.002487 4.902226 0.524825 -0.041446 11 C 0.001357 0.000021 -0.002206 0.524825 4.996317 -0.022786 12 C -0.013891 -0.002206 0.000021 -0.041446 -0.022786 4.996312 13 C 0.000251 -0.002486 0.000150 0.542513 -0.041446 0.524825 14 H -0.000486 0.002970 0.000000 0.006225 0.000205 0.365017 15 H -0.000056 0.000000 0.002971 -0.035903 0.365018 0.000205 16 C -0.004225 0.000091 0.000000 -0.028820 -0.034010 0.373104 17 C -0.000568 0.000000 0.000091 -0.032824 0.373107 -0.034012 18 H -0.000402 0.000000 0.000003 0.003855 -0.036344 0.001793 19 H 0.000019 0.000000 -0.000001 -0.005292 -0.036551 0.001863 20 H 0.000009 0.000002 0.000360 0.371822 -0.046665 0.005407 21 H -0.000099 0.000360 0.000002 -0.043627 0.005408 -0.046667 22 H 0.006164 0.000003 0.000000 0.000720 0.001794 -0.036344 23 H 0.000080 -0.000001 0.000000 0.001894 0.001862 -0.036552 13 14 15 16 17 18 1 C -0.004635 -0.000022 -0.000036 0.001277 0.000131 -0.000031 2 O 0.002513 0.000080 0.000080 -0.000014 -0.000014 0.000000 3 C -0.001307 -0.000036 -0.000021 0.000132 0.001277 0.000374 4 C -0.038986 0.001804 -0.016994 -0.012854 -0.019757 -0.007593 5 C -0.008362 -0.016993 0.001804 -0.019751 -0.012851 0.001528 6 H 0.000960 -0.000056 -0.000487 -0.000568 -0.004227 0.006166 7 H 0.000251 -0.000486 -0.000056 -0.004225 -0.000568 -0.000402 8 O -0.002486 0.002970 0.000000 0.000091 0.000000 0.000000 9 O 0.000150 0.000000 0.002971 0.000000 0.000091 0.000003 10 C 0.542513 0.006225 -0.035903 -0.028820 -0.032824 0.003855 11 C -0.041446 0.000205 0.365018 -0.034010 0.373107 -0.036344 12 C 0.524825 0.365017 0.000205 0.373104 -0.034012 0.001793 13 C 4.902212 -0.035904 0.006225 -0.032827 -0.028819 0.000720 14 H -0.035904 0.555321 0.000000 -0.045547 0.005078 -0.000168 15 H 0.006225 0.000000 0.555312 0.005078 -0.045547 -0.001693 16 C -0.032827 -0.045547 0.005078 5.076307 0.326604 -0.033348 17 C -0.028819 0.005078 -0.045547 0.326604 5.076313 0.364406 18 H 0.000720 -0.000168 -0.001693 -0.033348 0.364406 0.596069 19 H 0.001894 -0.000108 -0.001212 -0.033672 0.371551 -0.033847 20 H -0.043626 -0.000111 -0.006020 -0.000099 0.004941 -0.000143 21 H 0.371823 -0.006021 -0.000111 0.004941 -0.000099 0.000013 22 H 0.003856 -0.001693 -0.000168 0.364401 -0.033348 -0.011639 23 H -0.005295 -0.001211 -0.000108 0.371557 -0.033668 0.004485 19 20 21 22 23 1 C 0.000005 -0.000083 0.001813 0.000373 -0.000045 2 O 0.000000 -0.000332 -0.000331 0.000000 0.000000 3 C -0.000045 0.001814 -0.000083 -0.000031 0.000005 4 C 0.002831 0.000769 0.000053 0.001528 0.000193 5 C 0.000193 0.000054 0.000769 -0.007588 0.002830 6 H 0.000080 -0.000099 0.000009 -0.000402 0.000019 7 H 0.000019 0.000009 -0.000099 0.006164 0.000080 8 O 0.000000 0.000002 0.000360 0.000003 -0.000001 9 O -0.000001 0.000360 0.000002 0.000000 0.000000 10 C -0.005292 0.371822 -0.043627 0.000720 0.001894 11 C -0.036551 -0.046665 0.005408 0.001794 0.001862 12 C 0.001863 0.005407 -0.046667 -0.036344 -0.036552 13 C 0.001894 -0.043626 0.371823 0.003856 -0.005295 14 H -0.000108 -0.000111 -0.006021 -0.001693 -0.001211 15 H -0.001212 -0.006020 -0.000111 -0.000168 -0.000108 16 C -0.033672 -0.000099 0.004941 0.364401 0.371557 17 C 0.371551 0.004941 -0.000099 -0.033348 -0.033668 18 H -0.033847 -0.000143 0.000013 -0.011639 0.004485 19 H 0.576390 -0.000089 0.000003 0.004485 -0.012928 20 H -0.000089 0.551770 -0.005982 0.000013 0.000003 21 H 0.000003 -0.005982 0.551779 -0.000143 -0.000089 22 H 0.004485 0.000013 -0.000143 0.596074 -0.033847 23 H -0.012928 0.000003 -0.000089 -0.033847 0.576381 Mulliken charges: 1 1 C 0.619337 2 O -0.450690 3 C 0.619329 4 C -0.240820 5 C -0.240820 6 H 0.184658 7 H 0.184655 8 O -0.468733 9 O -0.468732 10 C -0.114254 11 C -0.125245 12 C -0.125253 13 C -0.114249 14 H 0.171655 15 H 0.171662 16 C -0.277756 17 C -0.277762 18 H 0.145798 19 H 0.164429 20 H 0.166285 21 H 0.166278 22 H 0.145794 23 H 0.164434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.619337 2 O -0.450690 3 C 0.619329 4 C -0.056162 5 C -0.056165 8 O -0.468733 9 O -0.468732 10 C 0.052031 11 C 0.046417 12 C 0.046402 13 C 0.052029 16 C 0.032472 17 C 0.032465 APT charges: 1 1 C -0.425818 2 O -0.074085 3 C -0.425888 4 C -0.565778 5 C -0.565814 6 H 0.523642 7 H 0.523653 8 O 0.397437 9 O 0.397493 10 C -0.510451 11 C -0.450409 12 C -0.450467 13 C -0.510448 14 H 0.506236 15 H 0.506231 16 C -0.992952 17 C -0.993030 18 H 0.409471 19 H 0.628350 20 H 0.517365 21 H 0.517431 22 H 0.409473 23 H 0.628359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.425818 2 O -0.074085 3 C -0.425888 4 C -0.042136 5 C -0.042161 8 O 0.397437 9 O 0.397493 10 C 0.006915 11 C 0.055822 12 C 0.055769 13 C 0.006983 16 C 0.044880 17 C 0.044791 Electronic spatial extent (au): = 1899.8186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5279 Y= -0.0004 Z= -1.5910 Tot= 6.7190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4604 YY= -82.2001 ZZ= -69.3093 XY= -0.0002 XZ= 0.6217 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4705 YY= -4.2101 ZZ= 8.6806 XY= -0.0002 XZ= 0.6217 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4332 YYY= -0.0032 ZZZ= 1.9473 XYY= 27.9490 XXY= 0.0034 XXZ= -8.4531 XZZ= -8.4967 YZZ= 0.0014 YYZ= -1.8230 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.3107 YYYY= -838.6784 ZZZZ= -357.5962 XXXY= -0.0088 XXXZ= 7.6636 YYYX= 0.0027 YYYZ= 0.0012 ZZZX= -15.3165 ZZZY= 0.0013 XXYY= -393.0506 XXZZ= -278.4832 YYZZ= -179.0980 XXYZ= -0.0007 YYXZ= 0.8571 ZZXY= 0.0022 N-N= 8.175057966469D+02 E-N=-3.062163132318D+03 KE= 6.068793024007D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.283 0.007 225.962 13.718 0.000 167.647 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 -0.035743580 0.020578669 0.012674484 2 8 0.032198632 -0.000002979 -0.011698640 3 6 -0.035750319 -0.020571838 0.012661422 4 6 0.000706431 -0.010391446 0.001318921 5 6 0.000729597 0.010386263 0.001316296 6 1 -0.007118151 0.004847973 0.003317055 7 1 -0.007119129 -0.004844726 0.003323219 8 8 0.024710266 -0.015895133 -0.015477711 9 8 0.024716061 0.015891828 -0.015468902 10 6 0.002470666 0.003239071 0.021374388 11 6 -0.019292657 -0.012873126 -0.007516374 12 6 -0.019266374 0.012884979 -0.007528213 13 6 0.002451365 -0.003244125 0.021381554 14 1 0.002241846 -0.009137235 0.004299717 15 1 0.002242459 0.009140433 0.004297541 16 6 0.023774325 0.020328775 -0.014121847 17 6 0.023802947 -0.020329133 -0.014116043 18 1 0.003628917 0.002417980 0.015860060 19 1 -0.013870346 0.003041323 -0.007576039 20 1 0.002368840 0.004863465 -0.008300577 21 1 0.002357398 -0.004867326 -0.008304375 22 1 0.003629297 -0.002419278 0.015860384 23 1 -0.013868490 -0.003044413 -0.007576321 ------------------------------------------------------------------- Cartesian Forces: Max 0.035750319 RMS 0.013964389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027650843 RMS 0.005993366 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 --- -0.02769 0.00074 0.00163 0.00521 0.00708 Eigenvalues --- 0.00837 0.00992 0.01411 0.01429 0.01496 Eigenvalues --- 0.01503 0.01656 0.02010 0.02179 0.02631 Eigenvalues --- 0.02869 0.02873 0.03232 0.03658 0.03815 Eigenvalues --- 0.03883 0.04027 0.04148 0.04425 0.04575 Eigenvalues --- 0.05127 0.05737 0.06038 0.07039 0.07280 Eigenvalues --- 0.07936 0.09269 0.10660 0.11613 0.11948 Eigenvalues --- 0.12504 0.13134 0.15144 0.16612 0.22756 Eigenvalues --- 0.23064 0.23263 0.24432 0.25525 0.25680 Eigenvalues --- 0.26147 0.27746 0.28192 0.28929 0.29240 Eigenvalues --- 0.31306 0.32627 0.32734 0.32937 0.33001 Eigenvalues --- 0.33374 0.33450 0.34109 0.40284 0.41603 Eigenvalues --- 0.43899 0.80584 0.81747 Eigenvectors required to have negative eigenvalues: R11 R9 D54 D75 D65 1 0.51374 0.51372 -0.15033 0.15031 0.14410 D80 D57 D76 D18 D20 1 -0.14409 -0.14222 0.14221 -0.13958 0.13957 RFO step: Lambda0=1.506991835D-03 Lambda=-2.09677243D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.02886142 RMS(Int)= 0.00071049 Iteration 2 RMS(Cart)= 0.00075259 RMS(Int)= 0.00018251 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00018251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 -0.00563 0.00000 -0.01706 -0.01700 2.64556 R2 2.81424 -0.00873 0.00000 -0.01696 -0.01699 2.79725 R3 2.30654 -0.02765 0.00000 -0.03309 -0.03309 2.27345 R4 2.66256 -0.00563 0.00000 -0.01706 -0.01700 2.64556 R5 2.81425 -0.00874 0.00000 -0.01698 -0.01700 2.79725 R6 2.30654 -0.02765 0.00000 -0.03309 -0.03309 2.27345 R7 2.66169 0.00576 0.00000 -0.02258 -0.02254 2.63915 R8 2.06533 -0.00735 0.00000 -0.01872 -0.01868 2.04665 R9 4.08622 0.00072 0.00000 0.13888 0.13896 4.22518 R10 2.06534 -0.00735 0.00000 -0.01873 -0.01869 2.04665 R11 4.08636 0.00071 0.00000 0.13883 0.13891 4.22527 R12 4.21773 0.00304 0.00000 0.05505 0.05507 4.27280 R13 4.21821 0.00304 0.00000 0.05498 0.05500 4.27321 R14 2.63254 0.01143 0.00000 -0.00265 -0.00274 2.62980 R15 2.64037 -0.00318 0.00000 0.00712 0.00694 2.64731 R16 2.07989 -0.00963 0.00000 -0.02315 -0.02315 2.05674 R17 2.08317 -0.00973 0.00000 -0.02467 -0.02467 2.05849 R18 2.81675 0.01093 0.00000 0.03509 0.03503 2.85178 R19 2.63251 0.01145 0.00000 -0.00262 -0.00271 2.62980 R20 2.08316 -0.00973 0.00000 -0.02467 -0.02467 2.05849 R21 2.81678 0.01092 0.00000 0.03507 0.03501 2.85179 R22 2.07989 -0.00963 0.00000 -0.02315 -0.02315 2.05674 R23 2.87801 0.01301 0.00000 0.04906 0.04913 2.92714 R24 2.12109 -0.01488 0.00000 -0.04526 -0.04532 2.07577 R25 2.12805 -0.01587 0.00000 -0.04741 -0.04741 2.08064 R26 2.12108 -0.01488 0.00000 -0.04525 -0.04531 2.07577 R27 2.12805 -0.01587 0.00000 -0.04741 -0.04741 2.08064 A1 1.90272 -0.00738 0.00000 -0.01903 -0.01948 1.88324 A2 2.02838 0.02490 0.00000 0.07722 0.07733 2.10572 A3 2.35204 -0.01750 0.00000 -0.05802 -0.05789 2.29416 A4 1.88434 0.01161 0.00000 0.02257 0.02215 1.90649 A5 1.90272 -0.00738 0.00000 -0.01903 -0.01948 1.88324 A6 2.02840 0.02489 0.00000 0.07722 0.07733 2.10572 A7 2.35203 -0.01750 0.00000 -0.05801 -0.05788 2.29415 A8 1.86747 0.00157 0.00000 0.00748 0.00733 1.87480 A9 2.10324 -0.00287 0.00000 -0.00716 -0.00728 2.09596 A10 1.74570 -0.00055 0.00000 -0.01338 -0.01336 1.73234 A11 2.20173 0.00101 0.00000 0.01169 0.01159 2.21332 A12 1.87762 0.00032 0.00000 -0.00387 -0.00388 1.87374 A13 1.54674 0.00039 0.00000 -0.00846 -0.00840 1.53834 A14 1.86748 0.00156 0.00000 0.00747 0.00733 1.87481 A15 2.10330 -0.00287 0.00000 -0.00719 -0.00731 2.09599 A16 1.74570 -0.00055 0.00000 -0.01339 -0.01337 1.73233 A17 2.20170 0.00101 0.00000 0.01172 0.01161 2.21331 A18 1.87753 0.00033 0.00000 -0.00382 -0.00384 1.87369 A19 1.54675 0.00039 0.00000 -0.00847 -0.00841 1.53834 A20 1.82550 0.00031 0.00000 0.00547 0.00546 1.83096 A21 1.82546 0.00031 0.00000 0.00547 0.00546 1.83092 A22 2.06327 0.00023 0.00000 0.00575 0.00560 2.06887 A23 2.10716 -0.00046 0.00000 -0.00724 -0.00746 2.09970 A24 2.10012 -0.00019 0.00000 -0.00416 -0.00443 2.09569 A25 1.68873 0.00435 0.00000 0.02094 0.02091 1.70964 A26 1.71106 0.00047 0.00000 0.00133 0.00158 1.71264 A27 1.65520 -0.00217 0.00000 -0.01855 -0.01873 1.63647 A28 2.09389 -0.00047 0.00000 -0.00888 -0.00907 2.08482 A29 2.09296 0.00082 0.00000 0.00331 0.00352 2.09647 A30 2.02914 -0.00143 0.00000 0.00390 0.00390 2.03303 A31 1.68876 0.00435 0.00000 0.02091 0.02088 1.70964 A32 1.71107 0.00047 0.00000 0.00133 0.00158 1.71265 A33 1.65526 -0.00217 0.00000 -0.01857 -0.01875 1.63651 A34 2.09389 -0.00047 0.00000 -0.00888 -0.00906 2.08483 A35 2.09292 0.00082 0.00000 0.00332 0.00352 2.09645 A36 2.02913 -0.00143 0.00000 0.00391 0.00391 2.03303 A37 2.06326 0.00023 0.00000 0.00575 0.00560 2.06886 A38 2.10012 -0.00019 0.00000 -0.00416 -0.00443 2.09569 A39 2.10716 -0.00046 0.00000 -0.00723 -0.00746 2.09970 A40 1.98196 -0.00252 0.00000 -0.00885 -0.00893 1.97303 A41 1.92131 0.00037 0.00000 0.00289 0.00297 1.92428 A42 1.87543 0.00026 0.00000 -0.00315 -0.00314 1.87230 A43 1.91888 0.00153 0.00000 0.01066 0.01056 1.92943 A44 1.90384 0.00194 0.00000 0.00600 0.00611 1.90996 A45 1.85772 -0.00155 0.00000 -0.00788 -0.00790 1.84982 A46 1.98200 -0.00252 0.00000 -0.00888 -0.00896 1.97304 A47 1.92134 0.00037 0.00000 0.00287 0.00295 1.92429 A48 1.87546 0.00026 0.00000 -0.00315 -0.00314 1.87231 A49 1.91887 0.00153 0.00000 0.01067 0.01056 1.92943 A50 1.90377 0.00195 0.00000 0.00605 0.00616 1.90993 A51 1.85770 -0.00155 0.00000 -0.00787 -0.00790 1.84980 A52 1.74428 0.00201 0.00000 0.02240 0.02235 1.76663 A53 1.74423 0.00201 0.00000 0.02237 0.02233 1.76657 D1 -0.00912 -0.00276 0.00000 -0.05186 -0.05246 -0.06158 D2 3.12452 -0.00140 0.00000 -0.03406 -0.03314 3.09138 D3 0.00555 0.00166 0.00000 0.03183 0.03176 0.03731 D4 2.68725 0.00154 0.00000 0.05872 0.05847 2.74572 D5 -1.94927 0.00103 0.00000 0.03903 0.03906 -1.91021 D6 -3.12600 -0.00036 0.00000 0.00838 0.00867 -3.11733 D7 -0.44429 -0.00048 0.00000 0.03527 0.03538 -0.40891 D8 1.20237 -0.00099 0.00000 0.01558 0.01598 1.21834 D9 0.00918 0.00276 0.00000 0.05185 0.05244 0.06162 D10 -3.12438 0.00140 0.00000 0.03401 0.03309 -3.09129 D11 -0.00571 -0.00165 0.00000 -0.03179 -0.03172 -0.03742 D12 -2.68734 -0.00154 0.00000 -0.05870 -0.05845 -2.74579 D13 1.94921 -0.00103 0.00000 -0.03903 -0.03906 1.91014 D14 3.12574 0.00036 0.00000 -0.00828 -0.00858 3.11716 D15 0.44410 0.00048 0.00000 -0.03520 -0.03531 0.40879 D16 -1.20254 0.00099 0.00000 -0.01553 -0.01592 -1.21846 D17 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00007 D18 -2.64818 0.00143 0.00000 -0.02234 -0.02249 -2.67067 D19 1.86271 0.00018 0.00000 -0.01355 -0.01362 1.84909 D20 2.64826 -0.00143 0.00000 0.02233 0.02248 2.67074 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D22 -1.77231 -0.00125 0.00000 0.00881 0.00889 -1.76342 D23 -1.86256 -0.00018 0.00000 0.01351 0.01358 -1.84898 D24 1.77235 0.00125 0.00000 -0.00880 -0.00888 1.76347 D25 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00004 D26 -2.43690 0.00036 0.00000 0.03126 0.03090 -2.40600 D27 1.25827 0.00066 0.00000 0.00155 0.00130 1.25956 D28 -0.67712 -0.00030 0.00000 0.01002 0.00989 -0.66724 D29 -0.94309 -0.00392 0.00000 -0.01594 -0.01579 -0.95888 D30 1.18015 -0.00326 0.00000 -0.01983 -0.01968 1.16047 D31 -3.05380 -0.00509 0.00000 -0.01937 -0.01917 -3.07298 D32 1.00391 -0.00233 0.00000 -0.01446 -0.01439 0.98952 D33 3.12716 -0.00167 0.00000 -0.01835 -0.01828 3.10888 D34 -1.10679 -0.00350 0.00000 -0.01789 -0.01778 -1.12457 D35 -3.05070 -0.00103 0.00000 -0.00600 -0.00598 -3.05668 D36 -0.92745 -0.00037 0.00000 -0.00989 -0.00987 -0.93733 D37 1.12178 -0.00220 0.00000 -0.00943 -0.00936 1.11241 D38 2.43685 -0.00036 0.00000 -0.03125 -0.03089 2.40597 D39 -1.25821 -0.00066 0.00000 -0.00158 -0.00132 -1.25953 D40 0.67707 0.00030 0.00000 -0.00999 -0.00986 0.66721 D41 0.94298 0.00392 0.00000 0.01596 0.01582 0.95880 D42 -1.18027 0.00326 0.00000 0.01986 0.01971 -1.16056 D43 3.05368 0.00509 0.00000 0.01939 0.01920 3.07288 D44 -1.00401 0.00233 0.00000 0.01448 0.01441 -0.98959 D45 -3.12726 0.00167 0.00000 0.01837 0.01831 -3.10896 D46 1.10669 0.00350 0.00000 0.01791 0.01780 1.12448 D47 3.05066 0.00103 0.00000 0.00599 0.00597 3.05663 D48 0.92740 0.00037 0.00000 0.00988 0.00986 0.93727 D49 -1.12183 0.00220 0.00000 0.00942 0.00935 -1.11248 D50 0.35144 -0.00089 0.00000 -0.00066 -0.00094 0.35050 D51 -0.35137 0.00089 0.00000 0.00063 0.00091 -0.35046 D52 -1.14986 0.00326 0.00000 0.01099 0.01120 -1.13866 D53 -2.95359 0.00012 0.00000 -0.00129 -0.00114 -2.95473 D54 0.58783 0.00352 0.00000 0.00257 0.00264 0.59047 D55 1.82211 0.00051 0.00000 -0.02693 -0.02680 1.79531 D56 0.01838 -0.00263 0.00000 -0.03921 -0.03915 -0.02076 D57 -2.72338 0.00077 0.00000 -0.03535 -0.03536 -2.75875 D58 0.00014 0.00000 0.00000 -0.00007 -0.00007 0.00007 D59 2.97282 -0.00277 0.00000 -0.03813 -0.03827 2.93455 D60 -2.97255 0.00277 0.00000 0.03802 0.03816 -2.93439 D61 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D62 1.19451 0.00139 0.00000 0.01596 0.01570 1.21021 D63 -0.96542 0.00094 0.00000 0.00624 0.00614 -0.95928 D64 -2.98163 0.00244 0.00000 0.01582 0.01571 -2.96592 D65 -0.56227 -0.00256 0.00000 0.00197 0.00186 -0.56041 D66 -2.72220 -0.00301 0.00000 -0.00775 -0.00769 -2.72990 D67 1.54478 -0.00151 0.00000 0.00183 0.00187 1.54665 D68 2.96482 0.00053 0.00000 0.00854 0.00842 2.97324 D69 0.80488 0.00008 0.00000 -0.00118 -0.00114 0.80375 D70 -1.21132 0.00158 0.00000 0.00840 0.00843 -1.20290 D71 1.14969 -0.00326 0.00000 -0.01091 -0.01112 1.13857 D72 -1.82228 -0.00050 0.00000 0.02699 0.02686 -1.79542 D73 2.95346 -0.00012 0.00000 0.00135 0.00120 2.95466 D74 -0.01851 0.00263 0.00000 0.03926 0.03919 0.02068 D75 -0.58809 -0.00352 0.00000 -0.00246 -0.00252 -0.59061 D76 2.72313 -0.00076 0.00000 0.03545 0.03546 2.75859 D77 -1.19438 -0.00139 0.00000 -0.01598 -0.01572 -1.21010 D78 0.96551 -0.00094 0.00000 -0.00623 -0.00614 0.95938 D79 2.98171 -0.00243 0.00000 -0.01581 -0.01570 2.96602 D80 0.56247 0.00255 0.00000 -0.00204 -0.00193 0.56055 D81 2.72237 0.00301 0.00000 0.00772 0.00766 2.73003 D82 -1.54462 0.00151 0.00000 -0.00186 -0.00190 -1.54652 D83 -2.96473 -0.00053 0.00000 -0.00856 -0.00844 -2.97317 D84 -0.80484 -0.00008 0.00000 0.00120 0.00115 -0.80369 D85 1.21136 -0.00157 0.00000 -0.00838 -0.00841 1.20296 D86 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D87 2.16120 -0.00018 0.00000 0.00551 0.00542 2.16662 D88 -2.09111 -0.00005 0.00000 0.00554 0.00552 -2.08559 D89 -2.16130 0.00017 0.00000 -0.00551 -0.00543 -2.16673 D90 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D91 2.03086 0.00012 0.00000 0.00001 0.00007 2.03093 D92 2.09094 0.00005 0.00000 -0.00551 -0.00549 2.08545 D93 -2.03097 -0.00012 0.00000 -0.00002 -0.00009 -2.03105 D94 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D95 -0.58995 -0.00025 0.00000 -0.01781 -0.01786 -0.60781 D96 1.60617 -0.00212 0.00000 -0.01949 -0.01961 1.58656 D97 -2.61730 0.00011 0.00000 -0.01122 -0.01130 -2.62861 D98 0.58990 0.00025 0.00000 0.01781 0.01786 0.60776 D99 -1.60629 0.00213 0.00000 0.01954 0.01966 -1.58663 D100 2.61728 -0.00011 0.00000 0.01121 0.01129 2.62857 Item Value Threshold Converged? Maximum Force 0.027651 0.000450 NO RMS Force 0.005993 0.000300 NO Maximum Displacement 0.131448 0.001800 NO RMS Displacement 0.028824 0.001200 NO Predicted change in Energy=-1.054642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491337 1.141443 -0.265871 2 8 0 -2.136122 0.000102 0.225565 3 6 0 -1.491455 -1.141344 -0.265775 4 6 0 -0.317676 -0.698334 -1.051329 5 6 0 -0.317637 0.698242 -1.051436 6 1 0 0.105665 -1.347383 -1.807963 7 1 0 0.105740 1.347143 -1.808178 8 8 0 -1.910618 2.240037 -0.011628 9 8 0 -1.910896 -2.239874 -0.011518 10 6 0 0.878768 -0.700341 1.471663 11 6 0 1.310708 -1.365298 0.328030 12 6 0 1.310902 1.365247 0.327801 13 6 0 0.878907 0.700555 1.471563 14 1 0 1.155032 2.439909 0.241791 15 1 0 1.154682 -2.439952 0.242204 16 6 0 2.408909 0.774314 -0.522237 17 6 0 2.408763 -0.774662 -0.522143 18 1 0 2.344006 -1.160265 -1.548648 19 1 0 3.366203 -1.141010 -0.120448 20 1 0 0.371803 -1.245644 2.265518 21 1 0 0.372123 1.246076 2.265383 22 1 0 2.344275 1.159811 -1.548789 23 1 0 3.366378 1.140554 -0.120513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399970 0.000000 3 C 2.282787 1.399968 0.000000 4 C 2.319311 2.329167 1.480240 0.000000 5 C 1.480240 2.329167 2.319309 1.396576 0.000000 6 H 3.335074 3.313090 2.229706 1.083041 2.221734 7 H 2.229726 3.313091 3.335058 2.221729 1.083041 8 O 1.203057 2.263718 3.416728 3.500353 2.448657 9 O 3.416728 2.263721 1.203057 2.448654 3.500348 10 C 3.468226 3.336607 2.971722 2.792305 3.123051 11 C 3.806301 3.708835 2.873130 2.235869 2.968608 12 C 2.873165 3.708915 3.806382 2.968608 2.235918 13 C 2.971719 3.336697 3.468365 3.123089 2.792356 14 H 2.991154 4.096903 4.481840 3.699945 2.621945 15 H 4.481735 4.096771 2.991064 2.621888 3.699931 16 C 3.925866 4.670751 4.352971 3.143707 2.778469 17 C 4.352920 4.670686 3.925797 2.778368 3.143700 18 H 4.653303 4.956393 4.044364 2.746863 3.284146 19 H 5.369026 5.630048 4.859831 3.825371 4.221406 20 H 3.946822 3.464532 3.144846 3.431677 3.905920 21 H 3.144944 3.464766 3.947082 3.906038 3.431790 22 H 4.044520 4.956533 4.653415 3.284228 2.747032 23 H 4.859889 5.630090 5.369051 4.221396 3.825470 6 7 8 9 10 6 H 0.000000 7 H 2.694527 0.000000 8 O 4.490189 2.844389 0.000000 9 O 2.844341 4.490156 4.479912 0.000000 10 C 3.431078 3.942984 4.315860 3.514571 0.000000 11 C 2.452533 3.656867 4.846726 3.355430 1.391630 12 C 3.656836 2.452580 3.355393 4.846857 2.400379 13 C 3.943000 3.431117 3.514443 4.316092 1.400896 14 H 4.432408 2.549024 3.082593 5.600398 3.383797 15 H 2.548986 4.432430 5.600249 3.082560 2.148009 16 C 3.385207 2.699327 4.589921 5.292153 2.914031 17 C 2.699186 3.385241 5.292077 4.589884 2.514293 18 H 2.261068 3.371096 5.659179 4.651077 3.388322 19 H 3.677147 4.435083 6.268027 5.391395 2.986024 20 H 4.083434 4.836149 4.748138 3.374033 1.088382 21 H 4.836236 4.083512 3.373965 4.748505 2.162226 22 H 3.371138 2.261287 4.651222 5.659289 3.838100 23 H 4.435039 3.677316 5.391420 6.268078 3.480248 11 12 13 14 15 11 C 0.000000 12 C 2.730546 0.000000 13 C 2.400389 1.391628 0.000000 14 H 3.809367 1.089307 2.148008 0.000000 15 H 1.089307 3.809367 3.383808 4.879861 0.000000 16 C 2.550871 1.509101 2.514276 2.220394 3.533972 17 C 1.509096 2.550865 2.914033 3.533963 2.220391 18 H 2.152130 3.311582 3.838078 4.192920 2.501847 19 H 2.115773 3.272081 3.480302 4.224154 2.590288 20 H 2.156321 3.384288 2.162223 4.276941 2.476504 21 H 3.384310 2.156324 1.088381 2.476512 4.276968 22 H 3.311630 2.152128 3.388326 2.501825 4.192980 23 H 3.272043 2.115763 2.985937 2.590297 4.224120 16 17 18 19 20 16 C 0.000000 17 C 1.548976 0.000000 18 H 2.190965 1.098451 0.000000 19 H 2.178604 1.101028 1.756420 0.000000 20 H 4.000201 3.484549 4.294734 3.830171 0.000000 21 H 3.484520 4.000198 4.921954 4.511639 2.491720 22 H 1.098451 2.190969 2.320076 2.894525 4.921971 23 H 1.101027 2.178620 2.894578 2.281564 4.511603 21 22 23 21 H 0.000000 22 H 4.294734 0.000000 23 H 3.830039 1.756428 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 -1.502423 1.141427 -0.221153 2 8 0 -2.135146 0.000069 0.285680 3 6 0 -1.502513 -1.141361 -0.221099 4 6 0 -0.348041 -0.698321 -1.034747 5 6 0 -0.348021 0.698256 -1.034827 6 1 0 0.056921 -1.347350 -1.801391 7 1 0 0.056960 1.347177 -1.801554 8 8 0 -1.915458 2.240011 0.043158 9 8 0 -1.915682 -2.239901 0.043186 10 6 0 0.908950 -0.700363 1.458632 11 6 0 1.313169 -1.365292 0.304894 12 6 0 1.313326 1.365253 0.304714 13 6 0 0.909071 0.700533 1.458557 14 1 0 1.155413 2.439915 0.222512 15 1 0 1.155129 -2.439946 0.222837 16 6 0 2.390502 0.774350 -0.571590 17 6 0 2.390377 -0.774626 -0.571524 18 1 0 2.300867 -1.160210 -1.596174 19 1 0 3.357238 -1.140971 -0.193062 20 1 0 0.421301 -1.245687 2.264481 21 1 0 0.421588 1.246033 2.264388 22 1 0 2.301106 1.159866 -1.596276 23 1 0 3.357385 1.140594 -0.193086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328847 0.8528836 0.6482165 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 815.0675126927 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 -0.000007 -0.009364 -0.000005 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682052796 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006230259 0.001935341 0.001606554 2 8 0.007173553 -0.000000603 0.000261873 3 6 -0.006232806 -0.001933731 0.001602553 4 6 0.000589016 -0.001746160 -0.000634547 5 6 0.000598678 0.001743953 -0.000632848 6 1 -0.002009420 0.000937336 -0.000078045 7 1 -0.002008560 -0.000935538 -0.000076130 8 8 0.002639044 0.000097610 -0.002960250 9 8 0.002640948 -0.000097970 -0.002956627 10 6 0.003550037 0.000458125 0.005226949 11 6 -0.006345893 -0.001186348 -0.002516574 12 6 -0.006337057 0.001189527 -0.002515564 13 6 0.003542625 -0.000459619 0.005226717 14 1 0.000780058 -0.001071334 0.001638269 15 1 0.000779680 0.001071893 0.001637411 16 6 0.004265733 0.003626596 -0.002172451 17 6 0.004277516 -0.003626143 -0.002169604 18 1 0.001352412 -0.000453186 0.002348616 19 1 -0.001572879 0.000252538 -0.000873126 20 1 -0.000613456 0.000737491 -0.001717169 21 1 -0.000619147 -0.000738395 -0.001719951 22 1 0.001352590 0.000452226 0.002347590 23 1 -0.001572412 -0.000253610 -0.000873644 ------------------------------------------------------------------- Cartesian Forces: Max 0.007173553 RMS 0.002630378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004795836 RMS 0.001046057 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 --- -0.02759 0.00074 0.00163 0.00521 0.00697 Eigenvalues --- 0.00833 0.00992 0.01411 0.01428 0.01496 Eigenvalues --- 0.01500 0.01656 0.02009 0.02170 0.02630 Eigenvalues --- 0.02868 0.02870 0.03231 0.03672 0.03815 Eigenvalues --- 0.03890 0.04022 0.04142 0.04424 0.04574 Eigenvalues --- 0.05126 0.05736 0.06039 0.06944 0.07278 Eigenvalues --- 0.07870 0.09234 0.10657 0.11604 0.11937 Eigenvalues --- 0.12495 0.13130 0.15142 0.16608 0.22663 Eigenvalues --- 0.23055 0.23259 0.24425 0.25522 0.25704 Eigenvalues --- 0.26205 0.27746 0.28359 0.28936 0.29235 Eigenvalues --- 0.31374 0.32606 0.32731 0.32937 0.33073 Eigenvalues --- 0.33373 0.33451 0.34092 0.40281 0.41591 Eigenvalues --- 0.43842 0.80583 0.82082 Eigenvectors required to have negative eigenvalues: R11 R9 D54 D75 D65 1 0.52012 0.52012 -0.14687 0.14686 0.14013 D80 D57 D76 D18 D20 1 -0.14012 -0.13963 0.13962 -0.13931 0.13930 RFO step: Lambda0=5.747377495D-05 Lambda=-2.47795501D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02065794 RMS(Int)= 0.00085457 Iteration 2 RMS(Cart)= 0.00098343 RMS(Int)= 0.00026615 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00026614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64556 -0.00036 0.00000 -0.00094 -0.00087 2.64469 R2 2.79725 -0.00051 0.00000 -0.00154 -0.00157 2.79568 R3 2.27345 -0.00146 0.00000 -0.00108 -0.00108 2.27237 R4 2.64556 -0.00036 0.00000 -0.00093 -0.00087 2.64469 R5 2.79725 -0.00051 0.00000 -0.00154 -0.00157 2.79568 R6 2.27345 -0.00146 0.00000 -0.00108 -0.00108 2.27237 R7 2.63915 0.00145 0.00000 -0.00498 -0.00520 2.63395 R8 2.04665 -0.00098 0.00000 -0.00272 -0.00272 2.04393 R9 4.22518 0.00106 0.00000 0.04973 0.04981 4.27499 R10 2.04665 -0.00098 0.00000 -0.00272 -0.00272 2.04393 R11 4.22527 0.00106 0.00000 0.04969 0.04977 4.27505 R12 4.27280 0.00127 0.00000 0.11181 0.11188 4.38468 R13 4.27321 0.00127 0.00000 0.11160 0.11166 4.38487 R14 2.62980 0.00228 0.00000 -0.00066 -0.00070 2.62910 R15 2.64731 -0.00056 0.00000 0.00281 0.00274 2.65005 R16 2.05674 -0.00133 0.00000 -0.00303 -0.00303 2.05371 R17 2.05849 -0.00130 0.00000 -0.00329 -0.00329 2.05520 R18 2.85178 0.00246 0.00000 0.01091 0.01075 2.86253 R19 2.62980 0.00229 0.00000 -0.00066 -0.00070 2.62910 R20 2.05849 -0.00130 0.00000 -0.00329 -0.00329 2.05520 R21 2.85179 0.00246 0.00000 0.01090 0.01074 2.86253 R22 2.05674 -0.00133 0.00000 -0.00303 -0.00303 2.05371 R23 2.92714 0.00316 0.00000 0.01677 0.01698 2.94412 R24 2.07577 -0.00173 0.00000 -0.00543 -0.00550 2.07027 R25 2.08064 -0.00177 0.00000 -0.00447 -0.00447 2.07617 R26 2.07577 -0.00173 0.00000 -0.00543 -0.00550 2.07027 R27 2.08064 -0.00177 0.00000 -0.00447 -0.00447 2.07617 A1 1.88324 -0.00147 0.00000 -0.00750 -0.00875 1.87449 A2 2.10572 0.00480 0.00000 0.01893 0.01956 2.12528 A3 2.29416 -0.00333 0.00000 -0.01143 -0.01080 2.28336 A4 1.90649 0.00222 0.00000 0.00419 0.00236 1.90886 A5 1.88324 -0.00147 0.00000 -0.00750 -0.00876 1.87449 A6 2.10572 0.00480 0.00000 0.01893 0.01956 2.12528 A7 2.29415 -0.00333 0.00000 -0.01142 -0.01079 2.28336 A8 1.87480 0.00031 0.00000 0.00202 0.00156 1.87637 A9 2.09596 -0.00065 0.00000 -0.00069 -0.00018 2.09578 A10 1.73234 -0.00017 0.00000 -0.01682 -0.01681 1.71554 A11 2.21332 0.00022 0.00000 -0.00175 -0.00182 2.21151 A12 1.87374 -0.00003 0.00000 -0.00283 -0.00284 1.87090 A13 1.53834 0.00033 0.00000 0.01753 0.01759 1.55593 A14 1.87481 0.00031 0.00000 0.00202 0.00156 1.87637 A15 2.09599 -0.00065 0.00000 -0.00073 -0.00022 2.09577 A16 1.73233 -0.00017 0.00000 -0.01681 -0.01680 1.71554 A17 2.21331 0.00022 0.00000 -0.00173 -0.00180 2.21151 A18 1.87369 -0.00002 0.00000 -0.00280 -0.00281 1.87089 A19 1.53834 0.00033 0.00000 0.01753 0.01759 1.55593 A20 1.83096 0.00000 0.00000 -0.01668 -0.01677 1.81418 A21 1.83092 0.00000 0.00000 -0.01665 -0.01675 1.81417 A22 2.06887 0.00006 0.00000 -0.00005 -0.00014 2.06874 A23 2.09970 -0.00022 0.00000 -0.00373 -0.00413 2.09557 A24 2.09569 -0.00006 0.00000 -0.00435 -0.00477 2.09092 A25 1.70964 0.00152 0.00000 0.01772 0.01783 1.72746 A26 1.71264 0.00019 0.00000 0.00909 0.00916 1.72179 A27 1.63647 -0.00045 0.00000 0.00590 0.00587 1.64233 A28 2.08482 -0.00027 0.00000 -0.00811 -0.00844 2.07639 A29 2.09647 -0.00008 0.00000 -0.00786 -0.00797 2.08850 A30 2.03303 -0.00016 0.00000 0.00310 0.00292 2.03595 A31 1.70964 0.00152 0.00000 0.01770 0.01781 1.72745 A32 1.71265 0.00019 0.00000 0.00908 0.00915 1.72180 A33 1.63651 -0.00045 0.00000 0.00587 0.00583 1.64234 A34 2.08483 -0.00027 0.00000 -0.00811 -0.00843 2.07639 A35 2.09645 -0.00008 0.00000 -0.00784 -0.00795 2.08850 A36 2.03303 -0.00016 0.00000 0.00310 0.00292 2.03595 A37 2.06886 0.00006 0.00000 -0.00004 -0.00012 2.06874 A38 2.09569 -0.00006 0.00000 -0.00436 -0.00477 2.09092 A39 2.09970 -0.00022 0.00000 -0.00374 -0.00413 2.09557 A40 1.97303 -0.00061 0.00000 -0.00444 -0.00453 1.96850 A41 1.92428 0.00000 0.00000 0.00285 0.00261 1.92689 A42 1.87230 0.00007 0.00000 -0.00351 -0.00343 1.86887 A43 1.92943 0.00045 0.00000 0.00986 0.01019 1.93962 A44 1.90996 0.00043 0.00000 -0.00072 -0.00081 1.90914 A45 1.84982 -0.00033 0.00000 -0.00455 -0.00458 1.84524 A46 1.97304 -0.00061 0.00000 -0.00446 -0.00454 1.96850 A47 1.92429 0.00000 0.00000 0.00284 0.00259 1.92688 A48 1.87231 0.00007 0.00000 -0.00351 -0.00344 1.86888 A49 1.92943 0.00045 0.00000 0.00987 0.01019 1.93962 A50 1.90993 0.00044 0.00000 -0.00069 -0.00079 1.90914 A51 1.84980 -0.00033 0.00000 -0.00454 -0.00457 1.84524 A52 1.76663 0.00042 0.00000 -0.00414 -0.00422 1.76241 A53 1.76657 0.00042 0.00000 -0.00412 -0.00420 1.76237 D1 -0.06158 -0.00144 0.00000 -0.09517 -0.09522 -0.15680 D2 3.09138 -0.00094 0.00000 -0.09559 -0.09575 2.99563 D3 0.03731 0.00082 0.00000 0.05764 0.05748 0.09479 D4 2.74572 0.00066 0.00000 0.05635 0.05611 2.80183 D5 -1.91021 0.00082 0.00000 0.06684 0.06676 -1.84344 D6 -3.11733 0.00031 0.00000 0.05839 0.05834 -3.05898 D7 -0.40891 0.00016 0.00000 0.05710 0.05698 -0.35194 D8 1.21834 0.00032 0.00000 0.06760 0.06763 1.28597 D9 0.06162 0.00144 0.00000 0.09514 0.09519 0.15680 D10 -3.09129 0.00094 0.00000 0.09551 0.09567 -2.99563 D11 -0.03742 -0.00082 0.00000 -0.05755 -0.05739 -0.09481 D12 -2.74579 -0.00066 0.00000 -0.05628 -0.05605 -2.80184 D13 1.91014 -0.00082 0.00000 -0.06679 -0.06671 1.84344 D14 3.11716 -0.00031 0.00000 -0.05825 -0.05820 3.05896 D15 0.40879 -0.00015 0.00000 -0.05699 -0.05686 0.35193 D16 -1.21846 -0.00031 0.00000 -0.06749 -0.06752 -1.28598 D17 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00001 D18 -2.67067 0.00045 0.00000 0.00092 0.00083 -2.66984 D19 1.84909 -0.00007 0.00000 -0.01933 -0.01947 1.82962 D20 2.67074 -0.00045 0.00000 -0.00098 -0.00089 2.66985 D21 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -1.76342 -0.00052 0.00000 -0.02026 -0.02030 -1.78372 D23 -1.84898 0.00007 0.00000 0.01924 0.01939 -1.82960 D24 1.76347 0.00052 0.00000 0.02022 0.02027 1.78373 D25 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D26 -2.40600 0.00011 0.00000 0.02828 0.02784 -2.37816 D27 1.25956 0.00035 0.00000 0.02873 0.02844 1.28800 D28 -0.66724 0.00007 0.00000 0.01897 0.01863 -0.64861 D29 -0.95888 -0.00102 0.00000 -0.00173 -0.00139 -0.96027 D30 1.16047 -0.00087 0.00000 -0.00341 -0.00309 1.15738 D31 -3.07298 -0.00109 0.00000 0.00225 0.00250 -3.07048 D32 0.98952 -0.00076 0.00000 -0.00712 -0.00715 0.98238 D33 3.10888 -0.00061 0.00000 -0.00880 -0.00884 3.10004 D34 -1.12457 -0.00083 0.00000 -0.00314 -0.00326 -1.12783 D35 -3.05668 -0.00041 0.00000 -0.00304 -0.00305 -3.05974 D36 -0.93733 -0.00025 0.00000 -0.00472 -0.00475 -0.94208 D37 1.11241 -0.00048 0.00000 0.00094 0.00083 1.11324 D38 2.40597 -0.00011 0.00000 -0.02825 -0.02781 2.37815 D39 -1.25953 -0.00035 0.00000 -0.02875 -0.02846 -1.28799 D40 0.66721 -0.00007 0.00000 -0.01895 -0.01861 0.64860 D41 0.95880 0.00102 0.00000 0.00180 0.00145 0.96025 D42 -1.16056 0.00087 0.00000 0.00348 0.00316 -1.15741 D43 3.07288 0.00109 0.00000 -0.00217 -0.00242 3.07045 D44 -0.98959 0.00076 0.00000 0.00717 0.00719 -0.98240 D45 -3.10896 0.00061 0.00000 0.00886 0.00890 -3.10006 D46 1.12448 0.00083 0.00000 0.00320 0.00332 1.12780 D47 3.05663 0.00041 0.00000 0.00307 0.00308 3.05971 D48 0.93727 0.00025 0.00000 0.00476 0.00479 0.94205 D49 -1.11248 0.00048 0.00000 -0.00090 -0.00079 -1.11327 D50 0.35050 -0.00042 0.00000 -0.02346 -0.02336 0.32714 D51 -0.35046 0.00042 0.00000 0.02344 0.02334 -0.32712 D52 -1.13866 0.00100 0.00000 0.00837 0.00849 -1.13016 D53 -2.95473 -0.00008 0.00000 -0.01101 -0.01082 -2.96555 D54 0.59047 0.00138 0.00000 0.02429 0.02428 0.61475 D55 1.79531 -0.00021 0.00000 -0.03621 -0.03615 1.75916 D56 -0.02076 -0.00129 0.00000 -0.05559 -0.05545 -0.07622 D57 -2.75875 0.00017 0.00000 -0.02029 -0.02036 -2.77911 D58 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D59 2.93455 -0.00123 0.00000 -0.04448 -0.04452 2.89002 D60 -2.93439 0.00123 0.00000 0.04433 0.04437 -2.89002 D61 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D62 1.21021 0.00038 0.00000 0.00131 0.00137 1.21158 D63 -0.95928 0.00024 0.00000 -0.01054 -0.01066 -0.96994 D64 -2.96592 0.00060 0.00000 -0.00469 -0.00470 -2.97062 D65 -0.56041 -0.00111 0.00000 -0.02156 -0.02148 -0.58188 D66 -2.72990 -0.00125 0.00000 -0.03340 -0.03351 -2.76340 D67 1.54665 -0.00089 0.00000 -0.02755 -0.02754 1.51911 D68 2.97324 0.00034 0.00000 0.01515 0.01530 2.98853 D69 0.80375 0.00019 0.00000 0.00331 0.00326 0.80701 D70 -1.20290 0.00055 0.00000 0.00916 0.00923 -1.19366 D71 1.13857 -0.00100 0.00000 -0.00828 -0.00841 1.13016 D72 -1.79542 0.00021 0.00000 0.03631 0.03624 -1.75917 D73 2.95466 0.00008 0.00000 0.01107 0.01088 2.96554 D74 0.02068 0.00129 0.00000 0.05566 0.05553 0.07621 D75 -0.59061 -0.00137 0.00000 -0.02416 -0.02414 -0.61475 D76 2.75859 -0.00016 0.00000 0.02043 0.02051 2.77910 D77 -1.21010 -0.00038 0.00000 -0.00136 -0.00143 -1.21153 D78 0.95938 -0.00024 0.00000 0.01050 0.01062 0.97000 D79 2.96602 -0.00060 0.00000 0.00465 0.00465 2.97067 D80 0.56055 0.00111 0.00000 0.02146 0.02137 0.58192 D81 2.73003 0.00125 0.00000 0.03332 0.03342 2.76345 D82 -1.54652 0.00089 0.00000 0.02747 0.02745 -1.51906 D83 -2.97317 -0.00034 0.00000 -0.01518 -0.01533 -2.98849 D84 -0.80369 -0.00019 0.00000 -0.00332 -0.00328 -0.80697 D85 1.20296 -0.00055 0.00000 -0.00917 -0.00925 1.19371 D86 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D87 2.16662 -0.00011 0.00000 0.00805 0.00793 2.17454 D88 -2.08559 0.00001 0.00000 0.00784 0.00782 -2.07777 D89 -2.16673 0.00011 0.00000 -0.00799 -0.00788 -2.17461 D90 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D91 2.03093 0.00011 0.00000 -0.00020 -0.00009 2.03083 D92 2.08545 -0.00001 0.00000 -0.00776 -0.00774 2.07771 D93 -2.03105 -0.00011 0.00000 0.00025 0.00015 -2.03091 D94 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D95 -0.60781 -0.00015 0.00000 -0.01450 -0.01447 -0.62228 D96 1.58656 -0.00061 0.00000 -0.01101 -0.01097 1.57559 D97 -2.62861 -0.00005 0.00000 -0.00929 -0.00923 -2.63783 D98 0.60776 0.00015 0.00000 0.01451 0.01449 0.62225 D99 -1.58663 0.00062 0.00000 0.01106 0.01101 -1.57562 D100 2.62857 0.00005 0.00000 0.00930 0.00923 2.63781 Item Value Threshold Converged? Maximum Force 0.004796 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.135909 0.001800 NO RMS Displacement 0.020655 0.001200 NO Predicted change in Energy=-1.387083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496343 1.142053 -0.262985 2 8 0 -2.079911 0.000147 0.297485 3 6 0 -1.496470 -1.141900 -0.262831 4 6 0 -0.338648 -0.696955 -1.069139 5 6 0 -0.338579 0.696869 -1.069241 6 1 0 0.069967 -1.343576 -1.833847 7 1 0 0.070100 1.343342 -1.834041 8 8 0 -1.930572 2.243395 -0.052124 9 8 0 -1.930827 -2.243164 -0.051829 10 6 0 0.899531 -0.701098 1.480825 11 6 0 1.309087 -1.365696 0.329226 12 6 0 1.309270 1.365626 0.329032 13 6 0 0.899622 0.701247 1.480724 14 1 0 1.157472 2.440243 0.258647 15 1 0 1.157153 -2.440304 0.259002 16 6 0 2.417321 0.778811 -0.520938 17 6 0 2.417205 -0.779152 -0.520843 18 1 0 2.365491 -1.174174 -1.541378 19 1 0 3.367873 -1.143876 -0.108213 20 1 0 0.372241 -1.241123 2.262762 21 1 0 0.372406 1.241454 2.262585 22 1 0 2.365704 1.173717 -1.541524 23 1 0 3.368029 1.143441 -0.108315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399510 0.000000 3 C 2.283953 1.399510 0.000000 4 C 2.317777 2.320691 1.479412 0.000000 5 C 1.479411 2.320689 2.317775 1.393824 0.000000 6 H 3.331559 3.312121 2.227665 1.081603 2.216968 7 H 2.227662 3.312117 3.331556 2.216971 1.081603 8 O 1.202485 2.275234 3.419513 3.494882 2.441457 9 O 3.419511 2.275235 1.202485 2.441458 3.494878 10 C 3.489741 3.281632 2.995908 2.834681 3.160706 11 C 3.809194 3.654018 2.876068 2.262227 2.987422 12 C 2.876097 3.654049 3.809221 2.987432 2.262257 13 C 2.995911 3.281648 3.489761 3.160709 2.834693 14 H 3.000022 4.054161 4.488551 3.720672 2.653452 15 H 4.488518 4.054117 2.999979 2.653421 3.720658 16 C 3.938940 4.636942 4.367323 3.173921 2.811109 17 C 4.367308 4.636919 3.938909 2.811069 3.173913 18 H 4.681128 4.951974 4.068226 2.786236 3.322003 19 H 5.376805 5.581374 4.866800 3.855051 4.248494 20 H 3.943416 3.378774 3.143334 3.450079 3.919607 21 H 3.143344 3.378804 3.943450 3.919618 3.450092 22 H 4.068301 4.952041 4.681188 3.322060 2.786320 23 H 4.866831 5.581384 5.376803 4.248493 3.855093 6 7 8 9 10 6 H 0.000000 7 H 2.686918 0.000000 8 O 4.476947 2.826307 0.000000 9 O 2.826309 4.476942 4.486559 0.000000 10 C 3.476781 3.981962 4.362276 3.569022 0.000000 11 C 2.492949 3.681535 4.864808 3.378194 1.391262 12 C 3.681534 2.492975 3.378214 4.864837 2.401220 13 C 3.981961 3.476789 3.569011 4.362306 1.402344 14 H 4.458529 2.600944 3.109878 5.618566 3.380573 15 H 2.600923 4.458530 5.618530 3.109839 2.141042 16 C 3.426124 2.748160 4.611829 5.315899 2.915626 17 C 2.748105 3.426131 5.315886 4.611798 2.513186 18 H 2.320272 3.419409 5.688041 4.671171 3.392131 19 H 3.727450 4.476611 6.288900 5.411824 2.968806 20 H 4.109023 4.853302 4.775302 3.415485 1.086778 21 H 4.853309 4.109028 3.415475 4.775348 2.159285 22 H 3.419448 2.320374 4.671243 5.688097 3.846971 23 H 4.476597 3.727523 5.411860 6.288891 3.467156 11 12 13 14 15 11 C 0.000000 12 C 2.731322 0.000000 13 C 2.401221 1.391260 0.000000 14 H 3.809611 1.087565 2.141043 0.000000 15 H 1.087565 3.809612 3.380573 4.880547 0.000000 16 C 2.559272 1.514787 2.513181 2.226056 3.543873 17 C 1.514785 2.559273 2.915632 3.543872 2.226054 18 H 2.156810 3.326353 3.846957 4.214665 2.510883 19 H 2.116402 3.275154 3.467198 4.226862 2.588988 20 H 2.152153 3.378235 2.159285 4.264448 2.463570 21 H 3.378236 2.152152 1.086778 2.463573 4.264448 22 H 3.326374 2.156818 3.392139 2.510881 4.214693 23 H 3.275126 2.116395 2.968773 2.588999 4.226834 16 17 18 19 20 16 C 0.000000 17 C 1.557963 0.000000 18 H 2.204118 1.095541 0.000000 19 H 2.184174 1.098662 1.749187 0.000000 20 H 4.001433 3.484788 4.295231 3.821621 0.000000 21 H 3.484784 4.001440 4.927249 4.503699 2.482576 22 H 1.095541 2.204119 2.347891 2.903439 4.927264 23 H 1.098662 2.184172 2.903462 2.287317 4.503653 21 22 23 21 H 0.000000 22 H 4.295238 0.000000 23 H 3.821588 1.749188 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 -1.510029 1.141981 -0.208055 2 8 0 -2.076405 0.000010 0.369654 3 6 0 -1.510038 -1.141972 -0.208043 4 6 0 -0.377033 -0.696917 -1.048808 5 6 0 -0.377035 0.696907 -1.048823 6 1 0 0.008411 -1.343470 -1.825510 7 1 0 0.008405 1.343448 -1.825536 8 8 0 -1.937768 2.243288 0.015852 9 8 0 -1.937792 -2.243272 0.015868 10 6 0 0.937340 -0.701155 1.462731 11 6 0 1.312080 -1.365661 0.299283 12 6 0 1.312122 1.365661 0.299259 13 6 0 0.937359 0.701189 1.462717 14 1 0 1.158221 2.440274 0.233543 15 1 0 1.158154 -2.440272 0.233595 16 6 0 2.394116 0.778956 -0.583717 17 6 0 2.394079 -0.779007 -0.583718 18 1 0 2.311690 -1.173968 -1.602259 19 1 0 3.356755 -1.143708 -0.199913 20 1 0 0.433853 -1.241256 2.260150 21 1 0 0.433889 1.241320 2.260127 22 1 0 2.311783 1.173923 -1.602261 23 1 0 3.356795 1.143609 -0.199874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243587 0.8475966 0.6463278 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 813.4334322898 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= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000017 -0.003649 -0.000017 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683364936 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207109 0.001006890 0.000432983 2 8 -0.000448034 -0.000000488 0.000363670 3 6 -0.000207543 -0.001006255 0.000432827 4 6 0.000240156 -0.000764477 -0.000214159 5 6 0.000242494 0.000764896 -0.000214514 6 1 -0.000508653 0.000101204 -0.000272553 7 1 -0.000507737 -0.000101298 -0.000272462 8 8 0.000454310 -0.001138214 -0.000406181 9 8 0.000454540 0.001137822 -0.000406017 10 6 0.000118115 -0.000245609 0.000470784 11 6 -0.000486140 0.000139008 -0.000188706 12 6 -0.000485503 -0.000139208 -0.000189654 13 6 0.000117194 0.000245596 0.000471294 14 1 0.000115419 -0.000039443 0.000044059 15 1 0.000115423 0.000039433 0.000043893 16 6 0.000498260 0.000345111 -0.000141113 17 6 0.000499220 -0.000345031 -0.000141566 18 1 0.000324253 0.000048721 0.000262612 19 1 -0.000357135 0.000206275 -0.000130061 20 1 0.000031222 0.000052384 -0.000038644 21 1 0.000030877 -0.000052508 -0.000038932 22 1 0.000323321 -0.000048765 0.000262828 23 1 -0.000356950 -0.000206043 -0.000130388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138214 RMS 0.000398129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001279373 RMS 0.000170181 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 --- -0.02746 0.00074 0.00163 0.00521 0.00657 Eigenvalues --- 0.00968 0.00992 0.01410 0.01431 0.01495 Eigenvalues --- 0.01506 0.01690 0.02009 0.02167 0.02629 Eigenvalues --- 0.02866 0.02867 0.03230 0.03681 0.03814 Eigenvalues --- 0.03888 0.04019 0.04139 0.04423 0.04571 Eigenvalues --- 0.05123 0.05735 0.06041 0.06942 0.07277 Eigenvalues --- 0.07862 0.09224 0.10650 0.11570 0.11913 Eigenvalues --- 0.12467 0.13119 0.15136 0.16606 0.22659 Eigenvalues --- 0.22972 0.23256 0.24381 0.25518 0.25697 Eigenvalues --- 0.26195 0.27746 0.28361 0.28927 0.29214 Eigenvalues --- 0.31371 0.32600 0.32731 0.32937 0.33071 Eigenvalues --- 0.33373 0.33451 0.34069 0.40276 0.41577 Eigenvalues --- 0.43822 0.80575 0.82147 Eigenvectors required to have negative eigenvalues: R11 R9 D54 D75 D65 1 0.52062 0.52061 -0.14703 0.14702 0.13990 D80 D18 D20 D57 D76 1 -0.13989 -0.13885 0.13884 -0.13817 0.13815 RFO step: Lambda0=1.955279602D-06 Lambda=-6.31160905D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510415 RMS(Int)= 0.00002728 Iteration 2 RMS(Cart)= 0.00002720 RMS(Int)= 0.00001324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64469 0.00026 0.00000 0.00128 0.00128 2.64597 R2 2.79568 0.00001 0.00000 0.00032 0.00032 2.79600 R3 2.27237 -0.00128 0.00000 -0.00163 -0.00163 2.27074 R4 2.64469 0.00026 0.00000 0.00128 0.00128 2.64597 R5 2.79568 0.00001 0.00000 0.00032 0.00032 2.79600 R6 2.27237 -0.00128 0.00000 -0.00163 -0.00163 2.27074 R7 2.63395 0.00032 0.00000 -0.00008 -0.00009 2.63386 R8 2.04393 -0.00003 0.00000 0.00006 0.00006 2.04400 R9 4.27499 0.00009 0.00000 0.01234 0.01234 4.28733 R10 2.04393 -0.00003 0.00000 0.00006 0.00006 2.04400 R11 4.27505 0.00008 0.00000 0.01227 0.01228 4.28732 R12 4.38468 0.00028 0.00000 0.04723 0.04724 4.43192 R13 4.38487 0.00028 0.00000 0.04705 0.04706 4.43193 R14 2.62910 0.00029 0.00000 -0.00024 -0.00024 2.62886 R15 2.65005 0.00013 0.00000 0.00168 0.00167 2.65172 R16 2.05371 -0.00007 0.00000 -0.00018 -0.00018 2.05353 R17 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 R18 2.86253 0.00018 0.00000 0.00037 0.00034 2.86287 R19 2.62910 0.00029 0.00000 -0.00024 -0.00024 2.62886 R20 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 R21 2.86253 0.00018 0.00000 0.00037 0.00034 2.86287 R22 2.05371 -0.00007 0.00000 -0.00018 -0.00018 2.05353 R23 2.94412 0.00007 0.00000 0.00080 0.00081 2.94494 R24 2.07027 -0.00018 0.00000 -0.00097 -0.00098 2.06929 R25 2.07617 -0.00042 0.00000 -0.00135 -0.00135 2.07482 R26 2.07027 -0.00018 0.00000 -0.00097 -0.00098 2.06929 R27 2.07617 -0.00042 0.00000 -0.00135 -0.00135 2.07482 A1 1.87449 0.00020 0.00000 0.00071 0.00070 1.87519 A2 2.12528 0.00003 0.00000 0.00051 0.00051 2.12579 A3 2.28336 -0.00023 0.00000 -0.00118 -0.00118 2.28218 A4 1.90886 -0.00027 0.00000 -0.00166 -0.00166 1.90719 A5 1.87449 0.00020 0.00000 0.00071 0.00070 1.87519 A6 2.12528 0.00003 0.00000 0.00051 0.00051 2.12579 A7 2.28336 -0.00023 0.00000 -0.00117 -0.00118 2.28218 A8 1.87637 -0.00006 0.00000 -0.00010 -0.00010 1.87626 A9 2.09578 0.00007 0.00000 -0.00077 -0.00074 2.09504 A10 1.71554 -0.00006 0.00000 -0.00684 -0.00687 1.70866 A11 2.21151 -0.00004 0.00000 -0.00041 -0.00045 2.21106 A12 1.87090 -0.00003 0.00000 -0.00084 -0.00084 1.87006 A13 1.55593 0.00014 0.00000 0.00897 0.00899 1.56492 A14 1.87637 -0.00006 0.00000 -0.00011 -0.00011 1.87626 A15 2.09577 0.00007 0.00000 -0.00077 -0.00074 2.09504 A16 1.71554 -0.00006 0.00000 -0.00684 -0.00686 1.70867 A17 2.21151 -0.00004 0.00000 -0.00041 -0.00045 2.21106 A18 1.87089 -0.00003 0.00000 -0.00082 -0.00082 1.87006 A19 1.55593 0.00014 0.00000 0.00898 0.00900 1.56493 A20 1.81418 -0.00013 0.00000 -0.01077 -0.01077 1.80341 A21 1.81417 -0.00013 0.00000 -0.01077 -0.01077 1.80340 A22 2.06874 -0.00005 0.00000 -0.00023 -0.00023 2.06850 A23 2.09557 0.00005 0.00000 0.00045 0.00045 2.09602 A24 2.09092 0.00000 0.00000 -0.00055 -0.00055 2.09037 A25 1.72746 0.00017 0.00000 0.00022 0.00022 1.72768 A26 1.72179 0.00001 0.00000 -0.00033 -0.00033 1.72146 A27 1.64233 -0.00005 0.00000 0.00314 0.00314 1.64547 A28 2.07639 -0.00005 0.00000 0.00021 0.00021 2.07660 A29 2.08850 0.00001 0.00000 -0.00110 -0.00110 2.08741 A30 2.03595 -0.00002 0.00000 -0.00041 -0.00041 2.03554 A31 1.72745 0.00017 0.00000 0.00023 0.00023 1.72768 A32 1.72180 0.00001 0.00000 -0.00033 -0.00033 1.72147 A33 1.64234 -0.00005 0.00000 0.00313 0.00313 1.64547 A34 2.07639 -0.00005 0.00000 0.00021 0.00021 2.07660 A35 2.08850 0.00001 0.00000 -0.00110 -0.00109 2.08741 A36 2.03595 -0.00002 0.00000 -0.00041 -0.00042 2.03554 A37 2.06874 -0.00005 0.00000 -0.00023 -0.00023 2.06850 A38 2.09092 0.00000 0.00000 -0.00055 -0.00055 2.09037 A39 2.09557 0.00005 0.00000 0.00045 0.00045 2.09602 A40 1.96850 -0.00001 0.00000 -0.00013 -0.00013 1.96837 A41 1.92689 0.00005 0.00000 0.00211 0.00208 1.92897 A42 1.86887 0.00000 0.00000 -0.00149 -0.00148 1.86738 A43 1.93962 -0.00001 0.00000 0.00153 0.00155 1.94117 A44 1.90914 -0.00002 0.00000 -0.00155 -0.00155 1.90759 A45 1.84524 0.00000 0.00000 -0.00069 -0.00069 1.84455 A46 1.96850 -0.00001 0.00000 -0.00013 -0.00013 1.96837 A47 1.92688 0.00005 0.00000 0.00212 0.00209 1.92897 A48 1.86888 0.00000 0.00000 -0.00150 -0.00150 1.86738 A49 1.93962 -0.00001 0.00000 0.00153 0.00156 1.94118 A50 1.90914 -0.00002 0.00000 -0.00155 -0.00155 1.90759 A51 1.84524 0.00000 0.00000 -0.00069 -0.00069 1.84455 A52 1.76241 0.00005 0.00000 -0.00308 -0.00309 1.75932 A53 1.76237 0.00005 0.00000 -0.00304 -0.00305 1.75932 D1 -0.15680 0.00004 0.00000 -0.00248 -0.00248 -0.15928 D2 2.99563 -0.00004 0.00000 -0.00629 -0.00630 2.98934 D3 0.09479 0.00000 0.00000 0.00161 0.00161 0.09640 D4 2.80183 -0.00007 0.00000 -0.00110 -0.00111 2.80072 D5 -1.84344 0.00006 0.00000 0.00523 0.00523 -1.83822 D6 -3.05898 0.00008 0.00000 0.00591 0.00591 -3.05307 D7 -0.35194 0.00001 0.00000 0.00320 0.00319 -0.34875 D8 1.28597 0.00015 0.00000 0.00953 0.00952 1.29550 D9 0.15680 -0.00004 0.00000 0.00247 0.00247 0.15928 D10 -2.99563 0.00004 0.00000 0.00628 0.00629 -2.98934 D11 -0.09481 0.00000 0.00000 -0.00159 -0.00159 -0.09640 D12 -2.80184 0.00007 0.00000 0.00110 0.00111 -2.80073 D13 1.84344 -0.00006 0.00000 -0.00522 -0.00522 1.83822 D14 3.05896 -0.00008 0.00000 -0.00588 -0.00589 3.05307 D15 0.35193 -0.00001 0.00000 -0.00320 -0.00319 0.34874 D16 -1.28598 -0.00015 0.00000 -0.00952 -0.00952 -1.29550 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -2.66984 0.00004 0.00000 0.00303 0.00303 -2.66681 D19 1.82962 -0.00010 0.00000 -0.00808 -0.00810 1.82152 D20 2.66985 -0.00004 0.00000 -0.00304 -0.00303 2.66683 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D22 -1.78372 -0.00014 0.00000 -0.01110 -0.01111 -1.79484 D23 -1.82960 0.00010 0.00000 0.00806 0.00808 -1.82151 D24 1.78373 0.00014 0.00000 0.01111 0.01112 1.79486 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -2.37816 0.00001 0.00000 0.00833 0.00829 -2.36987 D27 1.28800 0.00009 0.00000 0.01152 0.01148 1.29948 D28 -0.64861 0.00003 0.00000 0.00558 0.00552 -0.64309 D29 -0.96027 0.00008 0.00000 0.00348 0.00348 -0.95680 D30 1.15738 0.00008 0.00000 0.00368 0.00367 1.16105 D31 -3.07048 0.00005 0.00000 0.00387 0.00385 -3.06663 D32 0.98238 -0.00001 0.00000 0.00048 0.00048 0.98286 D33 3.10004 -0.00001 0.00000 0.00067 0.00067 3.10071 D34 -1.12783 -0.00004 0.00000 0.00086 0.00085 -1.12697 D35 -3.05974 0.00000 0.00000 0.00329 0.00328 -3.05645 D36 -0.94208 0.00000 0.00000 0.00348 0.00347 -0.93860 D37 1.11324 -0.00003 0.00000 0.00367 0.00366 1.11690 D38 2.37815 -0.00001 0.00000 -0.00829 -0.00826 2.36990 D39 -1.28799 -0.00009 0.00000 -0.01151 -0.01148 -1.29947 D40 0.64860 -0.00003 0.00000 -0.00556 -0.00550 0.64310 D41 0.96025 -0.00008 0.00000 -0.00348 -0.00347 0.95678 D42 -1.15741 -0.00008 0.00000 -0.00367 -0.00366 -1.16107 D43 3.07045 -0.00006 0.00000 -0.00385 -0.00384 3.06662 D44 -0.98240 0.00001 0.00000 -0.00047 -0.00048 -0.98288 D45 -3.10006 0.00001 0.00000 -0.00066 -0.00067 -3.10072 D46 1.12780 0.00004 0.00000 -0.00085 -0.00084 1.12696 D47 3.05971 0.00000 0.00000 -0.00328 -0.00328 3.05644 D48 0.94205 0.00000 0.00000 -0.00347 -0.00346 0.93859 D49 -1.11327 0.00003 0.00000 -0.00366 -0.00364 -1.11692 D50 0.32714 -0.00005 0.00000 -0.00618 -0.00615 0.32099 D51 -0.32712 0.00005 0.00000 0.00613 0.00611 -0.32101 D52 -1.13016 0.00006 0.00000 -0.00095 -0.00095 -1.13112 D53 -2.96555 -0.00004 0.00000 -0.00077 -0.00077 -2.96632 D54 0.61475 0.00011 0.00000 0.00260 0.00259 0.61734 D55 1.75916 0.00002 0.00000 -0.00249 -0.00249 1.75668 D56 -0.07622 -0.00008 0.00000 -0.00230 -0.00230 -0.07852 D57 -2.77911 0.00007 0.00000 0.00106 0.00106 -2.77805 D58 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D59 2.89002 -0.00003 0.00000 -0.00139 -0.00138 2.88864 D60 -2.89002 0.00003 0.00000 0.00139 0.00139 -2.88864 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.21158 0.00006 0.00000 -0.00057 -0.00057 1.21101 D63 -0.96994 0.00004 0.00000 -0.00412 -0.00414 -0.97408 D64 -2.97062 0.00002 0.00000 -0.00357 -0.00356 -2.97418 D65 -0.58188 -0.00012 0.00000 -0.00248 -0.00248 -0.58436 D66 -2.76340 -0.00013 0.00000 -0.00604 -0.00605 -2.76946 D67 1.51911 -0.00015 0.00000 -0.00548 -0.00548 1.51363 D68 2.98853 0.00004 0.00000 0.00064 0.00064 2.98917 D69 0.80701 0.00002 0.00000 -0.00291 -0.00293 0.80408 D70 -1.19366 0.00000 0.00000 -0.00236 -0.00235 -1.19602 D71 1.13016 -0.00006 0.00000 0.00096 0.00096 1.13112 D72 -1.75917 -0.00002 0.00000 0.00250 0.00250 -1.75667 D73 2.96554 0.00004 0.00000 0.00078 0.00078 2.96632 D74 0.07621 0.00008 0.00000 0.00232 0.00232 0.07853 D75 -0.61475 -0.00011 0.00000 -0.00259 -0.00259 -0.61734 D76 2.77910 -0.00007 0.00000 -0.00104 -0.00104 2.77805 D77 -1.21153 -0.00006 0.00000 0.00051 0.00051 -1.21102 D78 0.97000 -0.00004 0.00000 0.00406 0.00407 0.97407 D79 2.97067 -0.00002 0.00000 0.00350 0.00350 2.97417 D80 0.58192 0.00012 0.00000 0.00244 0.00244 0.58436 D81 2.76345 0.00013 0.00000 0.00599 0.00600 2.76944 D82 -1.51906 0.00015 0.00000 0.00543 0.00542 -1.51364 D83 -2.98849 -0.00004 0.00000 -0.00070 -0.00070 -2.98919 D84 -0.80697 -0.00002 0.00000 0.00285 0.00286 -0.80410 D85 1.19371 0.00000 0.00000 0.00229 0.00229 1.19600 D86 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D87 2.17454 0.00005 0.00000 0.00393 0.00391 2.17845 D88 -2.07777 0.00003 0.00000 0.00305 0.00304 -2.07473 D89 -2.17461 -0.00005 0.00000 -0.00385 -0.00383 -2.17844 D90 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00001 D91 2.03083 -0.00002 0.00000 -0.00084 -0.00083 2.03001 D92 2.07771 -0.00003 0.00000 -0.00297 -0.00296 2.07475 D93 -2.03091 0.00002 0.00000 0.00093 0.00092 -2.02999 D94 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D95 -0.62228 0.00000 0.00000 -0.00340 -0.00341 -0.62569 D96 1.57559 0.00001 0.00000 -0.00087 -0.00087 1.57472 D97 -2.63783 -0.00002 0.00000 -0.00231 -0.00231 -2.64014 D98 0.62225 0.00000 0.00000 0.00346 0.00346 0.62571 D99 -1.57562 -0.00001 0.00000 0.00091 0.00092 -1.57470 D100 2.63781 0.00002 0.00000 0.00236 0.00235 2.64016 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.025558 0.001800 NO RMS Displacement 0.005106 0.001200 NO Predicted change in Energy=-3.080758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494969 1.141942 -0.259178 2 8 0 -2.073523 0.000156 0.308384 3 6 0 -1.495101 -1.141771 -0.259029 4 6 0 -0.343733 -0.696923 -1.074885 5 6 0 -0.343652 0.696854 -1.074976 6 1 0 0.056442 -1.343175 -1.844401 7 1 0 0.056591 1.342956 -1.844582 8 8 0 -1.929433 2.242563 -0.049965 9 8 0 -1.929695 -2.242313 -0.049672 10 6 0 0.899314 -0.701550 1.479247 11 6 0 1.309286 -1.365803 0.327752 12 6 0 1.309456 1.365718 0.327556 13 6 0 0.899404 0.701680 1.479147 14 1 0 1.158534 2.440372 0.256991 15 1 0 1.158225 -2.440447 0.257336 16 6 0 2.420316 0.779024 -0.519147 17 6 0 2.420222 -0.779370 -0.519031 18 1 0 2.375686 -1.175808 -1.538798 19 1 0 3.368258 -1.142230 -0.100637 20 1 0 0.370556 -1.241010 2.260448 21 1 0 0.370714 1.241318 2.260272 22 1 0 2.375822 1.175313 -1.538974 23 1 0 3.368400 1.141831 -0.100816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400188 0.000000 3 C 2.283713 1.400189 0.000000 4 C 2.317789 2.321966 1.479581 0.000000 5 C 1.479582 2.321966 2.317789 1.393777 0.000000 6 H 3.331008 3.312970 2.227387 1.081636 2.216711 7 H 2.227387 3.312968 3.331005 2.216709 1.081636 8 O 1.201622 2.275425 3.418489 3.493635 2.440198 9 O 3.418489 2.275426 1.201622 2.440198 3.493635 10 C 3.486140 3.271250 2.991425 2.840559 3.166157 11 C 3.807508 3.648235 2.873863 2.268758 2.992390 12 C 2.873870 3.648242 3.807509 2.992384 2.268753 13 C 2.991425 3.271256 3.486147 3.166159 2.840555 14 H 2.998904 4.050122 4.487739 3.724690 2.659051 15 H 4.487731 4.050104 2.998888 2.659053 3.724693 16 C 3.940654 4.635303 4.368937 3.182332 2.820499 17 C 4.368945 4.635301 3.940646 2.820500 3.182343 18 H 4.689495 4.958874 4.077004 2.799962 3.334185 19 H 5.375273 5.575422 4.865938 3.863462 4.255566 20 H 3.937913 3.365200 3.136605 3.454083 3.923068 21 H 3.136602 3.365211 3.937925 3.923071 3.454076 22 H 4.077011 4.958871 4.689476 3.334161 2.799957 23 H 4.865947 5.575428 5.375269 4.255557 3.863460 6 7 8 9 10 6 H 0.000000 7 H 2.686131 0.000000 8 O 4.474507 2.823869 0.000000 9 O 2.823870 4.474505 4.484876 0.000000 10 C 3.488373 3.992246 4.359828 3.565787 0.000000 11 C 2.507663 3.691294 4.863361 3.376643 1.391133 12 C 3.691279 2.507662 3.376652 4.863362 2.401709 13 C 3.992241 3.488373 3.565784 4.359838 1.403231 14 H 4.466058 2.614423 3.109484 5.617717 3.381239 15 H 2.614426 4.466071 5.617708 3.109463 2.140996 16 C 3.442082 2.768030 4.613285 5.317094 2.915326 17 C 2.768020 3.442107 5.317104 4.613272 2.512435 18 H 2.345271 3.437423 5.695255 4.678807 3.393109 19 H 3.748228 4.492731 6.286885 5.411200 2.964105 20 H 4.118117 4.860733 4.771083 3.410340 1.086682 21 H 4.860731 4.118110 3.410331 4.771101 2.159665 22 H 3.437382 2.345279 4.678824 5.695232 3.848682 23 H 4.492706 3.748233 5.411214 6.286880 3.462807 11 12 13 14 15 11 C 0.000000 12 C 2.731521 0.000000 13 C 2.401708 1.391133 0.000000 14 H 3.809816 1.087491 2.140996 0.000000 15 H 1.087491 3.809815 3.381239 4.880818 0.000000 16 C 2.559670 1.514968 2.512437 2.225884 3.544121 17 C 1.514966 2.559671 2.915324 3.544122 2.225883 18 H 2.158081 3.328585 3.848684 4.216998 2.511497 19 H 2.114916 3.272892 3.462798 4.224431 2.588002 20 H 2.152232 3.378259 2.159666 4.264659 2.464048 21 H 3.378259 2.152232 1.086682 2.464047 4.264659 22 H 3.328579 2.158084 3.393111 2.511504 4.216989 23 H 3.272896 2.114918 2.964112 2.587999 4.224436 16 17 18 19 20 16 C 0.000000 17 C 1.558394 0.000000 18 H 2.205232 1.095021 0.000000 19 H 2.182879 1.097950 1.747751 0.000000 20 H 4.001025 3.484214 4.296402 3.817158 0.000000 21 H 3.484216 4.001023 4.929031 4.498941 2.482328 22 H 1.095022 2.205231 2.351121 2.902542 4.929029 23 H 1.097950 2.182879 2.902538 2.284061 4.498951 21 22 23 21 H 0.000000 22 H 4.296404 0.000000 23 H 3.817166 1.747751 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 -1.508977 1.141853 -0.206282 2 8 0 -2.070589 -0.000006 0.377906 3 6 0 -1.508968 -1.141860 -0.206284 4 6 0 -0.382019 -0.696887 -1.055487 5 6 0 -0.382024 0.696890 -1.055486 6 1 0 -0.004518 -1.343063 -1.836438 7 1 0 -0.004535 1.343068 -1.836442 8 8 0 -1.937193 2.242433 0.015642 9 8 0 -1.937177 -2.242443 0.015639 10 6 0 0.935312 -0.701605 1.461137 11 6 0 1.311417 -1.365757 0.298082 12 6 0 1.311417 1.365764 0.298066 13 6 0 0.935314 0.701625 1.461130 14 1 0 1.158429 2.440413 0.232025 15 1 0 1.158423 -2.440405 0.232048 16 6 0 2.397034 0.779195 -0.580854 17 6 0 2.397037 -0.779199 -0.580840 18 1 0 2.322672 -1.175573 -1.598892 19 1 0 3.356944 -1.142029 -0.190421 20 1 0 0.429697 -1.241149 2.257455 21 1 0 0.429700 1.241178 2.257442 22 1 0 2.322662 1.175549 -1.598913 23 1 0 3.356944 1.142033 -0.190448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239540 0.8474659 0.6465298 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 813.3127449058 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 -0.000002 -0.000039 -0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396561 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057851 -0.000190010 -0.000099944 2 8 0.000101379 -0.000000051 -0.000026194 3 6 0.000057404 0.000189821 -0.000099782 4 6 -0.000053927 0.000011485 0.000019489 5 6 -0.000053871 -0.000011634 0.000019189 6 1 -0.000058586 -0.000008465 -0.000023487 7 1 -0.000058318 0.000008600 -0.000023282 8 8 -0.000065685 0.000130107 0.000088486 9 8 -0.000065597 -0.000129965 0.000088434 10 6 -0.000028694 0.000006687 0.000002047 11 6 0.000024080 0.000032327 0.000088424 12 6 0.000024430 -0.000032543 0.000088553 13 6 -0.000028639 -0.000006588 0.000001546 14 1 0.000002988 -0.000002596 0.000010074 15 1 0.000003039 0.000002535 0.000010240 16 6 0.000009335 -0.000068072 0.000005457 17 6 0.000009895 0.000068129 0.000005640 18 1 0.000010210 0.000021634 -0.000083943 19 1 0.000040274 -0.000005993 0.000007108 20 1 0.000011003 0.000002141 -0.000000911 21 1 0.000011081 -0.000002078 -0.000000855 22 1 0.000010081 -0.000021570 -0.000083548 23 1 0.000040267 0.000006101 0.000007260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190010 RMS 0.000057979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156691 RMS 0.000026889 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 --- -0.02764 0.00074 0.00163 0.00521 0.00602 Eigenvalues --- 0.00976 0.00991 0.01410 0.01422 0.01495 Eigenvalues --- 0.01505 0.01696 0.02009 0.02168 0.02629 Eigenvalues --- 0.02860 0.02867 0.03230 0.03682 0.03814 Eigenvalues --- 0.03891 0.04019 0.04137 0.04422 0.04571 Eigenvalues --- 0.05122 0.05735 0.06040 0.06945 0.07277 Eigenvalues --- 0.07863 0.09217 0.10649 0.11568 0.11912 Eigenvalues --- 0.12466 0.13118 0.15136 0.16606 0.22657 Eigenvalues --- 0.22976 0.23256 0.24379 0.25517 0.25692 Eigenvalues --- 0.26195 0.27746 0.28364 0.28929 0.29213 Eigenvalues --- 0.31370 0.32599 0.32729 0.32937 0.33071 Eigenvalues --- 0.33373 0.33450 0.34069 0.40276 0.41574 Eigenvalues --- 0.43823 0.80575 0.82147 Eigenvectors required to have negative eigenvalues: R9 R11 D54 D75 D65 1 0.52261 0.52259 -0.14621 0.14620 0.13908 D80 D57 D76 D18 D20 1 -0.13908 -0.13775 0.13774 -0.13737 0.13736 RFO step: Lambda0=1.515700401D-07 Lambda=-1.10345761D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063285 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64597 -0.00008 0.00000 -0.00031 -0.00031 2.64566 R2 2.79600 -0.00006 0.00000 -0.00017 -0.00017 2.79583 R3 2.27074 0.00016 0.00000 0.00025 0.00025 2.27098 R4 2.64597 -0.00008 0.00000 -0.00031 -0.00031 2.64566 R5 2.79600 -0.00006 0.00000 -0.00017 -0.00017 2.79584 R6 2.27074 0.00016 0.00000 0.00025 0.00025 2.27098 R7 2.63386 -0.00002 0.00000 0.00033 0.00033 2.63419 R8 2.04400 0.00001 0.00000 0.00005 0.00005 2.04405 R9 4.28733 0.00005 0.00000 -0.00035 -0.00035 4.28698 R10 2.04400 0.00001 0.00000 0.00005 0.00005 2.04405 R11 4.28732 0.00005 0.00000 -0.00032 -0.00032 4.28700 R12 4.43192 0.00003 0.00000 0.00483 0.00483 4.43675 R13 4.43193 0.00003 0.00000 0.00482 0.00482 4.43675 R14 2.62886 0.00000 0.00000 0.00019 0.00019 2.62905 R15 2.65172 -0.00003 0.00000 -0.00026 -0.00026 2.65146 R16 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05350 R17 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R18 2.86287 0.00005 0.00000 0.00018 0.00018 2.86305 R19 2.62886 0.00000 0.00000 0.00018 0.00018 2.62904 R20 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R21 2.86287 0.00005 0.00000 0.00017 0.00017 2.86305 R22 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05350 R23 2.94494 -0.00008 0.00000 -0.00024 -0.00024 2.94469 R24 2.06929 0.00007 0.00000 0.00020 0.00020 2.06949 R25 2.07482 0.00004 0.00000 0.00015 0.00015 2.07498 R26 2.06929 0.00007 0.00000 0.00020 0.00020 2.06949 R27 2.07482 0.00004 0.00000 0.00015 0.00015 2.07498 A1 1.87519 -0.00002 0.00000 -0.00007 -0.00007 1.87513 A2 2.12579 -0.00004 0.00000 -0.00018 -0.00018 2.12561 A3 2.28218 0.00006 0.00000 0.00024 0.00024 2.28242 A4 1.90719 0.00004 0.00000 0.00018 0.00018 1.90738 A5 1.87519 -0.00002 0.00000 -0.00007 -0.00007 1.87513 A6 2.12579 -0.00004 0.00000 -0.00018 -0.00018 2.12561 A7 2.28218 0.00006 0.00000 0.00024 0.00024 2.28242 A8 1.87626 0.00000 0.00000 -0.00009 -0.00009 1.87618 A9 2.09504 0.00000 0.00000 -0.00028 -0.00028 2.09476 A10 1.70866 -0.00001 0.00000 -0.00053 -0.00053 1.70813 A11 2.21106 0.00000 0.00000 -0.00019 -0.00019 2.21087 A12 1.87006 -0.00001 0.00000 -0.00010 -0.00010 1.86997 A13 1.56492 0.00002 0.00000 0.00160 0.00160 1.56652 A14 1.87626 0.00000 0.00000 -0.00009 -0.00009 1.87618 A15 2.09504 0.00000 0.00000 -0.00028 -0.00028 2.09476 A16 1.70867 -0.00001 0.00000 -0.00055 -0.00055 1.70813 A17 2.21106 0.00000 0.00000 -0.00018 -0.00018 2.21087 A18 1.87006 -0.00001 0.00000 -0.00010 -0.00010 1.86996 A19 1.56493 0.00002 0.00000 0.00159 0.00159 1.56652 A20 1.80341 0.00000 0.00000 -0.00174 -0.00174 1.80168 A21 1.80340 0.00000 0.00000 -0.00172 -0.00171 1.80168 A22 2.06850 -0.00001 0.00000 -0.00013 -0.00013 2.06838 A23 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A24 2.09037 0.00001 0.00000 0.00015 0.00015 2.09052 A25 1.72768 0.00001 0.00000 -0.00005 -0.00005 1.72763 A26 1.72146 -0.00001 0.00000 0.00012 0.00012 1.72159 A27 1.64547 -0.00001 0.00000 0.00050 0.00050 1.64597 A28 2.07660 -0.00002 0.00000 -0.00023 -0.00023 2.07637 A29 2.08741 0.00002 0.00000 0.00005 0.00005 2.08746 A30 2.03554 0.00000 0.00000 -0.00006 -0.00006 2.03548 A31 1.72768 0.00001 0.00000 -0.00006 -0.00006 1.72763 A32 1.72147 -0.00001 0.00000 0.00012 0.00012 1.72158 A33 1.64547 -0.00001 0.00000 0.00050 0.00050 1.64597 A34 2.07660 -0.00002 0.00000 -0.00023 -0.00023 2.07637 A35 2.08741 0.00002 0.00000 0.00005 0.00005 2.08746 A36 2.03554 0.00000 0.00000 -0.00006 -0.00006 2.03548 A37 2.06850 -0.00001 0.00000 -0.00013 -0.00013 2.06838 A38 2.09037 0.00001 0.00000 0.00015 0.00015 2.09052 A39 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A40 1.96837 -0.00001 0.00000 -0.00011 -0.00011 1.96826 A41 1.92897 0.00001 0.00000 0.00027 0.00027 1.92924 A42 1.86738 0.00001 0.00000 0.00002 0.00002 1.86740 A43 1.94117 -0.00001 0.00000 -0.00029 -0.00029 1.94089 A44 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A45 1.84455 0.00001 0.00000 0.00007 0.00007 1.84462 A46 1.96837 -0.00001 0.00000 -0.00011 -0.00011 1.96826 A47 1.92897 0.00001 0.00000 0.00027 0.00027 1.92924 A48 1.86738 0.00001 0.00000 0.00002 0.00002 1.86740 A49 1.94118 -0.00001 0.00000 -0.00029 -0.00029 1.94089 A50 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A51 1.84455 0.00001 0.00000 0.00007 0.00007 1.84462 A52 1.75932 0.00000 0.00000 -0.00019 -0.00019 1.75913 A53 1.75932 0.00000 0.00000 -0.00020 -0.00020 1.75912 D1 -0.15928 -0.00002 0.00000 -0.00066 -0.00066 -0.15994 D2 2.98934 0.00001 0.00000 0.00006 0.00006 2.98940 D3 0.09640 0.00001 0.00000 0.00038 0.00038 0.09678 D4 2.80072 0.00001 0.00000 -0.00076 -0.00076 2.79996 D5 -1.83822 0.00002 0.00000 0.00073 0.00073 -1.83749 D6 -3.05307 -0.00002 0.00000 -0.00044 -0.00044 -3.05351 D7 -0.34875 -0.00002 0.00000 -0.00158 -0.00158 -0.35033 D8 1.29550 -0.00001 0.00000 -0.00009 -0.00009 1.29541 D9 0.15928 0.00002 0.00000 0.00067 0.00067 0.15994 D10 -2.98934 -0.00001 0.00000 -0.00006 -0.00006 -2.98940 D11 -0.09640 -0.00001 0.00000 -0.00039 -0.00039 -0.09678 D12 -2.80073 -0.00001 0.00000 0.00078 0.00078 -2.79995 D13 1.83822 -0.00002 0.00000 -0.00072 -0.00072 1.83749 D14 3.05307 0.00002 0.00000 0.00044 0.00044 3.05351 D15 0.34874 0.00002 0.00000 0.00160 0.00160 0.35034 D16 -1.29550 0.00001 0.00000 0.00010 0.00010 -1.29540 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.66681 0.00000 0.00000 0.00127 0.00127 -2.66555 D19 1.82152 -0.00002 0.00000 -0.00069 -0.00069 1.82084 D20 2.66683 0.00000 0.00000 -0.00129 -0.00129 2.66554 D21 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D22 -1.79484 -0.00002 0.00000 -0.00197 -0.00197 -1.79681 D23 -1.82151 0.00002 0.00000 0.00067 0.00067 -1.82084 D24 1.79486 0.00002 0.00000 0.00194 0.00194 1.79680 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -2.36987 0.00000 0.00000 0.00010 0.00010 -2.36978 D27 1.29948 0.00000 0.00000 0.00148 0.00148 1.30096 D28 -0.64309 -0.00001 0.00000 0.00039 0.00039 -0.64270 D29 -0.95680 0.00002 0.00000 0.00054 0.00054 -0.95625 D30 1.16105 0.00000 0.00000 0.00032 0.00032 1.16137 D31 -3.06663 0.00000 0.00000 0.00039 0.00039 -3.06624 D32 0.98286 0.00001 0.00000 0.00022 0.00022 0.98308 D33 3.10071 -0.00001 0.00000 -0.00001 -0.00001 3.10070 D34 -1.12697 -0.00001 0.00000 0.00006 0.00006 -1.12691 D35 -3.05645 0.00001 0.00000 0.00061 0.00061 -3.05584 D36 -0.93860 0.00000 0.00000 0.00039 0.00039 -0.93821 D37 1.11690 -0.00001 0.00000 0.00046 0.00046 1.11736 D38 2.36990 0.00000 0.00000 -0.00013 -0.00013 2.36977 D39 -1.29947 0.00000 0.00000 -0.00149 -0.00149 -1.30096 D40 0.64310 0.00001 0.00000 -0.00041 -0.00040 0.64269 D41 0.95678 -0.00002 0.00000 -0.00053 -0.00053 0.95626 D42 -1.16107 0.00000 0.00000 -0.00030 -0.00030 -1.16137 D43 3.06662 0.00000 0.00000 -0.00037 -0.00037 3.06625 D44 -0.98288 -0.00001 0.00000 -0.00020 -0.00020 -0.98307 D45 -3.10072 0.00001 0.00000 0.00003 0.00003 -3.10070 D46 1.12696 0.00001 0.00000 -0.00004 -0.00004 1.12692 D47 3.05644 -0.00001 0.00000 -0.00059 -0.00059 3.05584 D48 0.93859 0.00000 0.00000 -0.00037 -0.00037 0.93822 D49 -1.11692 0.00001 0.00000 -0.00044 -0.00044 -1.11735 D50 0.32099 0.00001 0.00000 -0.00037 -0.00037 0.32062 D51 -0.32101 -0.00001 0.00000 0.00040 0.00040 -0.32061 D52 -1.13112 -0.00001 0.00000 -0.00021 -0.00021 -1.13133 D53 -2.96632 0.00000 0.00000 -0.00025 -0.00025 -2.96657 D54 0.61734 -0.00001 0.00000 0.00036 0.00036 0.61770 D55 1.75668 0.00000 0.00000 -0.00006 -0.00006 1.75662 D56 -0.07852 0.00000 0.00000 -0.00009 -0.00009 -0.07862 D57 -2.77805 -0.00001 0.00000 0.00052 0.00052 -2.77753 D58 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 2.88864 0.00001 0.00000 0.00014 0.00014 2.88877 D60 -2.88864 -0.00001 0.00000 -0.00014 -0.00014 -2.88878 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.21101 0.00002 0.00000 -0.00009 -0.00009 1.21092 D63 -0.97408 0.00003 0.00000 0.00016 0.00016 -0.97392 D64 -2.97418 0.00001 0.00000 -0.00007 -0.00007 -2.97425 D65 -0.58436 0.00001 0.00000 -0.00034 -0.00034 -0.58471 D66 -2.76946 0.00002 0.00000 -0.00009 -0.00009 -2.76955 D67 1.51363 0.00000 0.00000 -0.00032 -0.00032 1.51331 D68 2.98917 0.00001 0.00000 0.00030 0.00030 2.98947 D69 0.80408 0.00001 0.00000 0.00055 0.00055 0.80463 D70 -1.19602 0.00000 0.00000 0.00032 0.00032 -1.19570 D71 1.13112 0.00001 0.00000 0.00021 0.00021 1.13133 D72 -1.75667 0.00000 0.00000 0.00005 0.00005 -1.75662 D73 2.96632 0.00000 0.00000 0.00024 0.00024 2.96657 D74 0.07853 0.00000 0.00000 0.00008 0.00008 0.07861 D75 -0.61734 0.00001 0.00000 -0.00035 -0.00035 -0.61769 D76 2.77805 0.00000 0.00000 -0.00052 -0.00052 2.77754 D77 -1.21102 -0.00002 0.00000 0.00011 0.00011 -1.21091 D78 0.97407 -0.00003 0.00000 -0.00014 -0.00014 0.97393 D79 2.97417 -0.00001 0.00000 0.00009 0.00009 2.97426 D80 0.58436 -0.00001 0.00000 0.00035 0.00035 0.58471 D81 2.76944 -0.00002 0.00000 0.00010 0.00010 2.76955 D82 -1.51364 0.00000 0.00000 0.00033 0.00033 -1.51331 D83 -2.98919 -0.00001 0.00000 -0.00027 -0.00027 -2.98946 D84 -0.80410 -0.00001 0.00000 -0.00052 -0.00052 -0.80462 D85 1.19600 0.00000 0.00000 -0.00029 -0.00029 1.19571 D86 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D87 2.17845 0.00000 0.00000 0.00004 0.00004 2.17849 D88 -2.07473 0.00000 0.00000 -0.00001 -0.00001 -2.07474 D89 -2.17844 0.00000 0.00000 -0.00006 -0.00006 -2.17850 D90 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D91 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 D92 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07473 D93 -2.02999 0.00000 0.00000 0.00003 0.00003 -2.02996 D94 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D95 -0.62569 0.00001 0.00000 0.00030 0.00030 -0.62539 D96 1.57472 0.00001 0.00000 0.00015 0.00015 1.57487 D97 -2.64014 0.00000 0.00000 0.00011 0.00011 -2.64003 D98 0.62571 -0.00001 0.00000 -0.00033 -0.00033 0.62538 D99 -1.57470 -0.00001 0.00000 -0.00018 -0.00018 -1.57488 D100 2.64016 0.00000 0.00000 -0.00014 -0.00014 2.64002 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002747 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-4.759420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494492 1.141883 -0.258891 2 8 0 -2.072186 0.000163 0.309274 3 6 0 -1.494631 -1.141709 -0.258724 4 6 0 -0.343794 -0.697018 -1.075255 5 6 0 -0.343710 0.696934 -1.075356 6 1 0 0.054989 -1.343128 -1.845651 7 1 0 0.055157 1.342886 -1.845841 8 8 0 -1.928920 2.242507 -0.048864 9 8 0 -1.929192 -2.242249 -0.048537 10 6 0 0.898694 -0.701484 1.478972 11 6 0 1.309043 -1.365625 0.327428 12 6 0 1.309213 1.365541 0.327242 13 6 0 0.898780 0.701610 1.478875 14 1 0 1.158460 2.440224 0.256829 15 1 0 1.158160 -2.440299 0.257166 16 6 0 2.420666 0.778964 -0.518930 17 6 0 2.420569 -0.779301 -0.518825 18 1 0 2.376637 -1.175477 -1.538833 19 1 0 3.368421 -1.142253 -0.099883 20 1 0 0.369880 -1.241079 2.260023 21 1 0 0.370031 1.241376 2.259851 22 1 0 2.376786 1.175008 -1.538991 23 1 0 3.368563 1.141854 -0.100035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400024 0.000000 3 C 2.283592 1.400023 0.000000 4 C 2.317782 2.321706 1.479493 0.000000 5 C 1.479491 2.321706 2.317783 1.393952 0.000000 6 H 3.330763 3.312553 2.227157 1.081664 2.216792 7 H 2.227157 3.312554 3.330765 2.216794 1.081664 8 O 1.201753 2.275279 3.418416 3.493839 2.440363 9 O 3.418416 2.275278 1.201753 2.440364 3.493839 10 C 3.485042 3.269042 2.990217 2.840400 3.166029 11 C 3.806728 3.646699 2.873030 2.268572 2.992248 12 C 2.873036 3.646703 3.806731 2.992253 2.268584 13 C 2.990221 3.269042 3.485038 3.166027 2.840405 14 H 2.998301 4.048916 4.487196 3.724714 2.659002 15 H 4.487195 4.048915 2.998297 2.658992 3.724710 16 C 3.940533 4.634455 4.368781 3.182807 2.821014 17 C 4.368778 4.634454 3.940531 2.821008 3.182803 18 H 4.689782 4.958796 4.077565 2.800816 3.334820 19 H 5.374987 5.574292 4.865646 3.863952 4.256064 20 H 3.936917 3.363003 3.135341 3.453897 3.922991 21 H 3.135348 3.363002 3.936912 3.922989 3.453904 22 H 4.077567 4.958800 4.689790 3.334830 2.800824 23 H 4.865649 5.574293 5.374989 4.256066 3.863959 6 7 8 9 10 6 H 0.000000 7 H 2.686014 0.000000 8 O 4.474496 2.824006 0.000000 9 O 2.824006 4.474499 4.484756 0.000000 10 C 3.489508 3.993168 4.358529 3.564293 0.000000 11 C 2.509069 3.692067 4.862573 3.375794 1.391231 12 C 3.692077 2.509075 3.375801 4.862574 2.401583 13 C 3.993170 3.489509 3.564301 4.358522 1.403094 14 H 4.466746 2.615845 3.108771 5.617152 3.381042 15 H 2.615838 4.466738 5.617152 3.108765 2.140937 16 C 3.443820 2.770260 4.613223 5.316979 2.915431 17 C 2.770259 3.443810 5.316977 4.613221 2.512638 18 H 2.347828 3.438848 5.695651 4.679653 3.393543 19 H 3.750585 4.494664 6.286575 5.410853 2.964222 20 H 4.118996 4.861486 4.769781 3.408449 1.086668 21 H 4.861487 4.119000 3.408460 4.769772 2.159621 22 H 3.438865 2.347830 4.679652 5.695660 3.848906 23 H 4.494673 3.750589 5.410858 6.286574 3.462861 11 12 13 14 15 11 C 0.000000 12 C 2.731166 0.000000 13 C 2.401584 1.391230 0.000000 14 H 3.809481 1.087487 2.140937 0.000000 15 H 1.087487 3.809481 3.381042 4.880523 0.000000 16 C 2.559548 1.515060 2.512637 2.225927 3.543995 17 C 1.515061 2.559549 2.915432 3.543995 2.225927 18 H 2.158435 3.328423 3.848906 4.216829 2.511986 19 H 2.115072 3.272889 3.462865 4.224371 2.587984 20 H 2.152315 3.378233 2.159621 4.264579 2.463930 21 H 3.378233 2.152315 1.086668 2.463931 4.264579 22 H 3.328424 2.158435 3.393542 2.511983 4.216832 23 H 3.272888 2.115071 2.964220 2.587987 4.224369 16 17 18 19 20 16 C 0.000000 17 C 1.558265 0.000000 18 H 2.204990 1.095126 0.000000 19 H 2.182868 1.098030 1.747946 0.000000 20 H 4.001109 3.484330 4.296822 3.817089 0.000000 21 H 3.484330 4.001110 4.929264 4.498931 2.482455 22 H 1.095126 2.204990 2.350484 2.902425 4.929265 23 H 1.098030 2.182868 2.902426 2.284107 4.498926 21 22 23 21 H 0.000000 22 H 4.296821 0.000000 23 H 3.817088 1.747946 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 -1.508595 1.141797 -0.206659 2 8 0 -2.069517 0.000001 0.377922 3 6 0 -1.508596 -1.141795 -0.206657 4 6 0 -0.381927 -0.696976 -1.056158 5 6 0 -0.381928 0.696976 -1.056160 6 1 0 -0.005597 -1.343006 -1.837834 7 1 0 -0.005592 1.343008 -1.837831 8 8 0 -1.936819 2.242379 0.015949 9 8 0 -1.936819 -2.242377 0.015952 10 6 0 0.934051 -0.701551 1.460993 11 6 0 1.310899 -1.365583 0.297993 12 6 0 1.310904 1.365583 0.298004 13 6 0 0.934051 0.701543 1.460997 14 1 0 1.158110 2.440261 0.232067 15 1 0 1.158107 -2.440262 0.232053 16 6 0 2.397406 0.779134 -0.580061 17 6 0 2.397403 -0.779131 -0.580068 18 1 0 2.323957 -1.175236 -1.598405 19 1 0 3.357018 -1.142056 -0.188794 20 1 0 0.428122 -1.241233 2.256999 21 1 0 0.428122 1.241222 2.257006 22 1 0 2.323964 1.175248 -1.598394 23 1 0 3.357022 1.142051 -0.188781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240147 0.8477148 0.6467043 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 813.3601133411 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 -0.000002 0.000100 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396788 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004204 0.000036750 0.000023612 2 8 -0.000023883 0.000000077 0.000014033 3 6 0.000004393 -0.000036652 0.000023305 4 6 -0.000015832 0.000012118 -0.000008445 5 6 -0.000015518 -0.000012096 -0.000008310 6 1 -0.000001838 -0.000001973 0.000005470 7 1 -0.000001961 0.000001854 0.000005334 8 8 0.000009303 -0.000032169 0.000000922 9 8 0.000009256 0.000032093 0.000000957 10 6 0.000002725 -0.000008800 -0.000015755 11 6 0.000011698 -0.000002372 0.000016468 12 6 0.000011529 0.000002504 0.000016097 13 6 0.000002784 0.000008658 -0.000015365 14 1 -0.000000058 0.000001346 -0.000002826 15 1 -0.000000107 -0.000001322 -0.000002892 16 6 0.000010037 -0.000009652 -0.000012548 17 6 0.000009909 0.000009672 -0.000012634 18 1 -0.000008128 0.000008332 -0.000002041 19 1 -0.000007288 0.000000049 -0.000013525 20 1 0.000007129 -0.000001199 0.000001975 21 1 0.000007120 0.000001163 0.000001955 22 1 -0.000008133 -0.000008281 -0.000002179 23 1 -0.000007340 -0.000000100 -0.000013606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036750 RMS 0.000012562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034312 RMS 0.000004722 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 --- -0.02704 0.00074 0.00163 0.00521 0.00563 Eigenvalues --- 0.00966 0.00991 0.01403 0.01410 0.01495 Eigenvalues --- 0.01507 0.01672 0.02009 0.02167 0.02629 Eigenvalues --- 0.02860 0.02867 0.03230 0.03694 0.03814 Eigenvalues --- 0.03920 0.04019 0.04139 0.04422 0.04571 Eigenvalues --- 0.05126 0.05735 0.06040 0.06935 0.07277 Eigenvalues --- 0.07863 0.09226 0.10649 0.11568 0.11911 Eigenvalues --- 0.12466 0.13118 0.15136 0.16606 0.22653 Eigenvalues --- 0.22977 0.23256 0.24378 0.25517 0.25683 Eigenvalues --- 0.26194 0.27746 0.28369 0.28941 0.29213 Eigenvalues --- 0.31385 0.32599 0.32728 0.32937 0.33071 Eigenvalues --- 0.33373 0.33451 0.34065 0.40276 0.41577 Eigenvalues --- 0.43819 0.80575 0.82174 Eigenvectors required to have negative eigenvalues: R11 R9 D75 D54 D65 1 0.52640 0.52622 0.14578 -0.14575 0.13870 D80 D57 D76 D18 D20 1 -0.13866 -0.13619 0.13618 -0.13309 0.13295 RFO step: Lambda0=9.057092997D-09 Lambda=-1.64468442D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005150 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 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R2 2.79583 0.00000 0.00000 0.00002 0.00002 2.79586 R3 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27093 R4 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R5 2.79584 0.00000 0.00000 0.00002 0.00002 2.79585 R6 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27093 R7 2.63419 -0.00001 0.00000 0.00004 0.00004 2.63423 R8 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R9 4.28698 0.00000 0.00000 -0.00033 -0.00033 4.28665 R10 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R11 4.28700 0.00000 0.00000 -0.00036 -0.00036 4.28664 R12 4.43675 0.00000 0.00000 -0.00018 -0.00018 4.43657 R13 4.43675 0.00000 0.00000 -0.00018 -0.00018 4.43657 R14 2.62905 -0.00001 0.00000 0.00002 0.00002 2.62907 R15 2.65146 0.00001 0.00000 -0.00003 -0.00003 2.65143 R16 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R17 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R18 2.86305 0.00000 0.00000 0.00002 0.00002 2.86307 R19 2.62904 -0.00001 0.00000 0.00003 0.00003 2.62907 R20 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R21 2.86305 0.00000 0.00000 0.00003 0.00003 2.86307 R22 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R23 2.94469 -0.00001 0.00000 -0.00006 -0.00006 2.94464 R24 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R25 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07494 R26 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R27 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07494 A1 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A2 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A3 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28240 A4 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90736 A5 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A6 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A7 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A8 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A9 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A10 1.70813 0.00000 0.00000 0.00006 0.00006 1.70819 A11 2.21087 0.00000 0.00000 0.00000 0.00000 2.21087 A12 1.86997 0.00000 0.00000 0.00001 0.00001 1.86997 A13 1.56652 0.00000 0.00000 0.00000 0.00000 1.56652 A14 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A15 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A16 1.70813 0.00000 0.00000 0.00007 0.00007 1.70820 A17 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21087 A18 1.86996 0.00000 0.00000 0.00002 0.00002 1.86998 A19 1.56652 0.00000 0.00000 0.00001 0.00001 1.56652 A20 1.80168 0.00000 0.00000 -0.00001 -0.00001 1.80167 A21 1.80168 0.00000 0.00000 -0.00002 -0.00002 1.80166 A22 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06836 A23 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A24 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A25 1.72763 0.00000 0.00000 -0.00002 -0.00002 1.72762 A26 1.72159 0.00000 0.00000 0.00002 0.00002 1.72161 A27 1.64597 0.00000 0.00000 0.00004 0.00004 1.64601 A28 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A29 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 A30 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A31 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A32 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A33 1.64597 0.00000 0.00000 0.00005 0.00005 1.64601 A34 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A35 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 A36 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A37 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06836 A38 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A39 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A40 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A41 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A42 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A43 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A44 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A45 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A46 1.96826 0.00000 0.00000 0.00000 0.00000 1.96825 A47 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A48 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A49 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A50 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A51 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A52 1.75913 0.00000 0.00000 0.00001 0.00001 1.75914 A53 1.75912 0.00000 0.00000 0.00001 0.00001 1.75914 D1 -0.15994 0.00001 0.00000 0.00020 0.00020 -0.15974 D2 2.98940 0.00000 0.00000 0.00010 0.00010 2.98950 D3 0.09678 0.00000 0.00000 -0.00012 -0.00012 0.09666 D4 2.79996 0.00000 0.00000 -0.00020 -0.00020 2.79976 D5 -1.83749 0.00000 0.00000 -0.00016 -0.00016 -1.83765 D6 -3.05351 0.00000 0.00000 -0.00001 -0.00001 -3.05352 D7 -0.35033 0.00000 0.00000 -0.00009 -0.00009 -0.35042 D8 1.29541 0.00000 0.00000 -0.00005 -0.00005 1.29535 D9 0.15994 -0.00001 0.00000 -0.00020 -0.00020 0.15974 D10 -2.98940 0.00000 0.00000 -0.00010 -0.00010 -2.98950 D11 -0.09678 0.00000 0.00000 0.00012 0.00012 -0.09666 D12 -2.79995 0.00000 0.00000 0.00019 0.00019 -2.79977 D13 1.83749 0.00000 0.00000 0.00016 0.00016 1.83765 D14 3.05351 0.00000 0.00000 0.00001 0.00001 3.05352 D15 0.35034 0.00000 0.00000 0.00007 0.00007 0.35041 D16 -1.29540 0.00000 0.00000 0.00004 0.00004 -1.29536 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.66555 0.00000 0.00000 0.00010 0.00010 -2.66545 D19 1.82084 0.00000 0.00000 0.00008 0.00008 1.82092 D20 2.66554 0.00000 0.00000 -0.00008 -0.00008 2.66546 D21 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D22 -1.79681 0.00000 0.00000 0.00000 0.00000 -1.79681 D23 -1.82084 0.00000 0.00000 -0.00008 -0.00008 -1.82092 D24 1.79680 0.00000 0.00000 0.00002 0.00002 1.79682 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -2.36978 0.00000 0.00000 -0.00012 -0.00012 -2.36990 D27 1.30096 0.00000 0.00000 -0.00004 -0.00004 1.30092 D28 -0.64270 0.00000 0.00000 -0.00005 -0.00005 -0.64275 D29 -0.95625 0.00000 0.00000 -0.00002 -0.00002 -0.95627 D30 1.16137 0.00000 0.00000 -0.00002 -0.00002 1.16135 D31 -3.06624 0.00000 0.00000 -0.00002 -0.00002 -3.06626 D32 0.98308 0.00000 0.00000 0.00001 0.00001 0.98309 D33 3.10070 0.00000 0.00000 0.00001 0.00001 3.10071 D34 -1.12691 0.00000 0.00000 0.00001 0.00001 -1.12690 D35 -3.05584 0.00000 0.00000 0.00001 0.00001 -3.05583 D36 -0.93821 0.00000 0.00000 0.00000 0.00000 -0.93821 D37 1.11736 0.00000 0.00000 0.00001 0.00001 1.11737 D38 2.36977 0.00000 0.00000 0.00014 0.00014 2.36990 D39 -1.30096 0.00000 0.00000 0.00004 0.00004 -1.30093 D40 0.64269 0.00000 0.00000 0.00006 0.00006 0.64275 D41 0.95626 0.00000 0.00000 0.00001 0.00001 0.95627 D42 -1.16137 0.00000 0.00000 0.00001 0.00001 -1.16135 D43 3.06625 0.00000 0.00000 0.00001 0.00001 3.06626 D44 -0.98307 0.00000 0.00000 -0.00002 -0.00002 -0.98309 D45 -3.10070 0.00000 0.00000 -0.00002 -0.00002 -3.10071 D46 1.12692 0.00000 0.00000 -0.00002 -0.00002 1.12690 D47 3.05584 0.00000 0.00000 -0.00002 -0.00002 3.05582 D48 0.93822 0.00000 0.00000 -0.00001 -0.00001 0.93820 D49 -1.11735 0.00000 0.00000 -0.00002 -0.00002 -1.11737 D50 0.32062 0.00000 0.00000 0.00007 0.00007 0.32069 D51 -0.32061 0.00000 0.00000 -0.00008 -0.00008 -0.32069 D52 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D53 -2.96657 0.00000 0.00000 -0.00002 -0.00002 -2.96658 D54 0.61770 0.00000 0.00000 0.00004 0.00004 0.61774 D55 1.75662 0.00000 0.00000 0.00002 0.00002 1.75664 D56 -0.07862 0.00000 0.00000 0.00000 0.00000 -0.07862 D57 -2.77753 0.00000 0.00000 0.00005 0.00005 -2.77748 D58 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D59 2.88877 0.00000 0.00000 0.00001 0.00001 2.88879 D60 -2.88878 0.00000 0.00000 0.00000 0.00000 -2.88878 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.21092 0.00000 0.00000 -0.00004 -0.00004 1.21088 D63 -0.97392 0.00000 0.00000 0.00006 0.00006 -0.97386 D64 -2.97425 0.00000 0.00000 0.00003 0.00003 -2.97422 D65 -0.58471 0.00000 0.00000 -0.00004 -0.00004 -0.58475 D66 -2.76955 0.00001 0.00000 0.00005 0.00005 -2.76949 D67 1.51331 0.00000 0.00000 0.00003 0.00003 1.51333 D68 2.98947 0.00000 0.00000 0.00001 0.00001 2.98948 D69 0.80463 0.00000 0.00000 0.00011 0.00011 0.80474 D70 -1.19570 0.00000 0.00000 0.00008 0.00008 -1.19562 D71 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D72 -1.75662 0.00000 0.00000 -0.00001 -0.00001 -1.75663 D73 2.96657 0.00000 0.00000 0.00002 0.00002 2.96659 D74 0.07861 0.00000 0.00000 0.00001 0.00001 0.07862 D75 -0.61769 0.00000 0.00000 -0.00005 -0.00005 -0.61774 D76 2.77754 0.00000 0.00000 -0.00006 -0.00006 2.77748 D77 -1.21091 0.00000 0.00000 0.00003 0.00003 -1.21088 D78 0.97393 0.00000 0.00000 -0.00007 -0.00007 0.97386 D79 2.97426 0.00000 0.00000 -0.00004 -0.00004 2.97422 D80 0.58471 0.00000 0.00000 0.00004 0.00004 0.58475 D81 2.76955 -0.00001 0.00000 -0.00005 -0.00005 2.76949 D82 -1.51331 0.00000 0.00000 -0.00003 -0.00003 -1.51333 D83 -2.98946 0.00000 0.00000 -0.00002 -0.00002 -2.98949 D84 -0.80462 0.00000 0.00000 -0.00012 -0.00012 -0.80475 D85 1.19571 0.00000 0.00000 -0.00010 -0.00010 1.19561 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 2.17849 0.00000 0.00000 -0.00008 -0.00008 2.17842 D88 -2.07474 0.00000 0.00000 -0.00005 -0.00005 -2.07478 D89 -2.17850 0.00000 0.00000 0.00008 0.00008 -2.17841 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 D92 2.07473 0.00000 0.00000 0.00005 0.00005 2.07478 D93 -2.02996 0.00000 0.00000 -0.00003 -0.00003 -2.02999 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -0.62539 0.00000 0.00000 0.00013 0.00013 -0.62526 D96 1.57487 0.00000 0.00000 0.00006 0.00006 1.57493 D97 -2.64003 0.00000 0.00000 0.00011 0.00011 -2.63992 D98 0.62538 0.00000 0.00000 -0.00011 -0.00011 0.62527 D99 -1.57488 0.00000 0.00000 -0.00004 -0.00004 -1.57493 D100 2.64002 0.00000 0.00000 -0.00009 -0.00009 2.63993 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-3.694864D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4795 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4795 -DE/DX = 0.0 ! ! R6 R(3,9) 1.2018 -DE/DX = 0.0 ! ! R7 R(4,5) 1.394 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,11) 2.2686 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,12) 2.2686 -DE/DX = 0.0 ! ! R12 R(6,18) 2.3478 -DE/DX = 0.0 ! ! R13 R(7,22) 2.3478 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3912 -DE/DX = 0.0 ! ! R15 R(10,13) 1.4031 -DE/DX = 0.0 ! ! R16 R(10,20) 1.0867 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0875 -DE/DX = 0.0 ! ! R18 R(11,17) 1.5151 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3912 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0875 -DE/DX = 0.0 ! ! R21 R(12,16) 1.5151 -DE/DX = 0.0 ! ! R22 R(13,21) 1.0867 -DE/DX = 0.0 ! ! R23 R(16,17) 1.5583 -DE/DX = 0.0 ! ! R24 R(16,22) 1.0951 -DE/DX = 0.0 ! ! R25 R(16,23) 1.098 -DE/DX = 0.0 ! ! R26 R(17,18) 1.0951 -DE/DX = 0.0 ! ! R27 R(17,19) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4368 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7885 -DE/DX = 0.0 ! ! A3 A(5,1,8) 130.7729 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.2846 -DE/DX = 0.0 ! ! A5 A(2,3,4) 107.4368 -DE/DX = 0.0 ! ! A6 A(2,3,9) 121.7886 -DE/DX = 0.0 ! ! A7 A(4,3,9) 130.7728 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.4971 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.0211 -DE/DX = 0.0 ! ! A10 A(3,4,11) 97.8686 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.6736 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.1412 -DE/DX = 0.0 ! ! A13 A(6,4,11) 89.755 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.4971 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.0212 -DE/DX = 0.0 ! ! A16 A(1,5,12) 97.8685 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.6738 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.1409 -DE/DX = 0.0 ! ! A19 A(7,5,12) 89.7547 -DE/DX = 0.0 ! ! A20 A(4,6,18) 103.2285 -DE/DX = 0.0 ! ! A21 A(5,7,22) 103.2289 -DE/DX = 0.0 ! ! A22 A(11,10,13) 118.5093 -DE/DX = 0.0 ! ! A23 A(11,10,20) 120.0938 -DE/DX = 0.0 ! ! A24 A(13,10,20) 119.7778 -DE/DX = 0.0 ! ! A25 A(4,11,10) 98.986 -DE/DX = 0.0 ! ! A26 A(4,11,15) 98.6396 -DE/DX = 0.0 ! ! A27 A(4,11,17) 94.3071 -DE/DX = 0.0 ! ! A28 A(10,11,15) 118.9671 -DE/DX = 0.0 ! ! A29 A(10,11,17) 119.6025 -DE/DX = 0.0 ! ! A30 A(15,11,17) 116.6243 -DE/DX = 0.0 ! ! A31 A(5,12,13) 98.9858 -DE/DX = 0.0 ! ! A32 A(5,12,14) 98.6395 -DE/DX = 0.0 ! ! A33 A(5,12,16) 94.3069 -DE/DX = 0.0 ! ! A34 A(13,12,14) 118.9672 -DE/DX = 0.0 ! ! A35 A(13,12,16) 119.6025 -DE/DX = 0.0 ! ! A36 A(14,12,16) 116.6244 -DE/DX = 0.0 ! ! A37 A(10,13,12) 118.5093 -DE/DX = 0.0 ! ! A38 A(10,13,21) 119.7778 -DE/DX = 0.0 ! ! A39 A(12,13,21) 120.0939 -DE/DX = 0.0 ! ! A40 A(12,16,17) 112.773 -DE/DX = 0.0 ! ! A41 A(12,16,22) 110.5372 -DE/DX = 0.0 ! ! A42 A(12,16,23) 106.9942 -DE/DX = 0.0 ! ! A43 A(17,16,22) 111.2048 -DE/DX = 0.0 ! ! A44 A(17,16,23) 109.3003 -DE/DX = 0.0 ! ! A45 A(22,16,23) 105.6891 -DE/DX = 0.0 ! ! A46 A(11,17,16) 112.7729 -DE/DX = 0.0 ! ! A47 A(11,17,18) 110.5372 -DE/DX = 0.0 ! ! A48 A(11,17,19) 106.9943 -DE/DX = 0.0 ! ! A49 A(16,17,18) 111.2048 -DE/DX = 0.0 ! ! A50 A(16,17,19) 109.3003 -DE/DX = 0.0 ! ! A51 A(18,17,19) 105.6891 -DE/DX = 0.0 ! ! A52 A(6,18,17) 100.7905 -DE/DX = 0.0 ! ! A53 A(7,22,16) 100.7904 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -9.164 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 171.28 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 5.5452 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 160.426 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -105.2804 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) -174.9531 -DE/DX = 0.0 ! ! D7 D(8,1,5,7) -20.0724 -DE/DX = 0.0 ! ! D8 D(8,1,5,12) 74.2213 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 9.1641 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -171.28 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -5.5453 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -160.4255 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 105.2806 -DE/DX = 0.0 ! ! D14 D(9,3,4,5) 174.9531 -DE/DX = 0.0 ! ! D15 D(9,3,4,6) 20.073 -DE/DX = 0.0 ! ! D16 D(9,3,4,11) -74.221 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -152.7246 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 104.3262 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 152.7241 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) -0.0006 -DE/DX = 0.0 ! ! D22 D(6,4,5,12) -102.9497 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -104.3264 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 102.949 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,6,18) -135.7781 -DE/DX = 0.0 ! ! D27 D(5,4,6,18) 74.5397 -DE/DX = 0.0 ! ! D28 D(11,4,6,18) -36.8239 -DE/DX = 0.0 ! ! D29 D(3,4,11,10) -54.7893 -DE/DX = 0.0 ! ! D30 D(3,4,11,15) 66.5417 -DE/DX = 0.0 ! ! D31 D(3,4,11,17) -175.6828 -DE/DX = 0.0 ! ! D32 D(5,4,11,10) 56.3262 -DE/DX = 0.0 ! ! D33 D(5,4,11,15) 177.6571 -DE/DX = 0.0 ! ! D34 D(5,4,11,17) -64.5673 -DE/DX = 0.0 ! ! D35 D(6,4,11,10) -175.0866 -DE/DX = 0.0 ! ! D36 D(6,4,11,15) -53.7557 -DE/DX = 0.0 ! ! D37 D(6,4,11,17) 64.0199 -DE/DX = 0.0 ! ! D38 D(1,5,7,22) 135.7776 -DE/DX = 0.0 ! ! D39 D(4,5,7,22) -74.5395 -DE/DX = 0.0 ! ! D40 D(12,5,7,22) 36.8236 -DE/DX = 0.0 ! ! D41 D(1,5,12,13) 54.7895 -DE/DX = 0.0 ! ! D42 D(1,5,12,14) -66.5414 -DE/DX = 0.0 ! ! D43 D(1,5,12,16) 175.683 -DE/DX = 0.0 ! ! D44 D(4,5,12,13) -56.3259 -DE/DX = 0.0 ! ! D45 D(4,5,12,14) -177.6569 -DE/DX = 0.0 ! ! D46 D(4,5,12,16) 64.5675 -DE/DX = 0.0 ! ! D47 D(7,5,12,13) 175.0869 -DE/DX = 0.0 ! ! D48 D(7,5,12,14) 53.7559 -DE/DX = 0.0 ! ! D49 D(7,5,12,16) -64.0197 -DE/DX = 0.0 ! ! D50 D(4,6,18,17) 18.3701 -DE/DX = 0.0 ! ! D51 D(5,7,22,16) -18.3696 -DE/DX = 0.0 ! ! D52 D(13,10,11,4) -64.8205 -DE/DX = 0.0 ! ! D53 D(13,10,11,15) -169.9718 -DE/DX = 0.0 ! ! D54 D(13,10,11,17) 35.3915 -DE/DX = 0.0 ! ! D55 D(20,10,11,4) 100.6469 -DE/DX = 0.0 ! ! D56 D(20,10,11,15) -4.5043 -DE/DX = 0.0 ! ! D57 D(20,10,11,17) -159.141 -DE/DX = 0.0 ! ! D58 D(11,10,13,12) -0.0002 -DE/DX = 0.0 ! ! D59 D(11,10,13,21) 165.5146 -DE/DX = 0.0 ! ! D60 D(20,10,13,12) -165.5148 -DE/DX = 0.0 ! ! D61 D(20,10,13,21) 0.0 -DE/DX = 0.0 ! ! D62 D(4,11,17,16) 69.3804 -DE/DX = 0.0 ! ! D63 D(4,11,17,18) -55.8016 -DE/DX = 0.0 ! ! D64 D(4,11,17,19) -170.4121 -DE/DX = 0.0 ! ! D65 D(10,11,17,16) -33.5013 -DE/DX = 0.0 ! ! D66 D(10,11,17,18) -158.6833 -DE/DX = 0.0 ! ! D67 D(10,11,17,19) 86.7061 -DE/DX = 0.0 ! ! D68 D(15,11,17,16) 171.2841 -DE/DX = 0.0 ! ! D69 D(15,11,17,18) 46.1021 -DE/DX = 0.0 ! ! D70 D(15,11,17,19) -68.5085 -DE/DX = 0.0 ! ! D71 D(5,12,13,10) 64.8205 -DE/DX = 0.0 ! ! D72 D(5,12,13,21) -100.6472 -DE/DX = 0.0 ! ! D73 D(14,12,13,10) 169.9717 -DE/DX = 0.0 ! ! D74 D(14,12,13,21) 4.504 -DE/DX = 0.0 ! ! D75 D(16,12,13,10) -35.3912 -DE/DX = 0.0 ! ! D76 D(16,12,13,21) 159.1411 -DE/DX = 0.0 ! ! D77 D(5,12,16,17) -69.38 -DE/DX = 0.0 ! ! D78 D(5,12,16,22) 55.802 -DE/DX = 0.0 ! ! D79 D(5,12,16,23) 170.4125 -DE/DX = 0.0 ! ! D80 D(13,12,16,17) 33.5014 -DE/DX = 0.0 ! ! D81 D(13,12,16,22) 158.6834 -DE/DX = 0.0 ! ! D82 D(13,12,16,23) -86.7061 -DE/DX = 0.0 ! ! D83 D(14,12,16,17) -171.2836 -DE/DX = 0.0 ! ! D84 D(14,12,16,22) -46.1016 -DE/DX = 0.0 ! ! D85 D(14,12,16,23) 68.509 -DE/DX = 0.0 ! ! D86 D(12,16,17,11) -0.0001 -DE/DX = 0.0 ! ! D87 D(12,16,17,18) 124.8184 -DE/DX = 0.0 ! ! D88 D(12,16,17,19) -118.8737 -DE/DX = 0.0 ! ! D89 D(22,16,17,11) -124.8186 -DE/DX = 0.0 ! ! D90 D(22,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D91 D(22,16,17,19) 116.3079 -DE/DX = 0.0 ! ! D92 D(23,16,17,11) 118.8734 -DE/DX = 0.0 ! ! D93 D(23,16,17,18) -116.3081 -DE/DX = 0.0 ! ! D94 D(23,16,17,19) -0.0001 -DE/DX = 0.0 ! ! D95 D(12,16,22,7) -35.8322 -DE/DX = 0.0 ! ! D96 D(17,16,22,7) 90.2336 -DE/DX = 0.0 ! ! D97 D(23,16,22,7) -151.2626 -DE/DX = 0.0 ! ! D98 D(11,17,18,6) 35.8316 -DE/DX = 0.0 ! ! D99 D(16,17,18,6) -90.2342 -DE/DX = 0.0 ! ! D100 D(19,17,18,6) 151.2621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494492 1.141883 -0.258891 2 8 0 -2.072186 0.000163 0.309274 3 6 0 -1.494631 -1.141709 -0.258724 4 6 0 -0.343794 -0.697018 -1.075255 5 6 0 -0.343710 0.696934 -1.075356 6 1 0 0.054989 -1.343128 -1.845651 7 1 0 0.055157 1.342886 -1.845841 8 8 0 -1.928920 2.242507 -0.048864 9 8 0 -1.929192 -2.242249 -0.048537 10 6 0 0.898694 -0.701484 1.478972 11 6 0 1.309043 -1.365625 0.327428 12 6 0 1.309213 1.365541 0.327242 13 6 0 0.898780 0.701610 1.478875 14 1 0 1.158460 2.440224 0.256829 15 1 0 1.158160 -2.440299 0.257166 16 6 0 2.420666 0.778964 -0.518930 17 6 0 2.420569 -0.779301 -0.518825 18 1 0 2.376637 -1.175477 -1.538833 19 1 0 3.368421 -1.142253 -0.099883 20 1 0 0.369880 -1.241079 2.260023 21 1 0 0.370031 1.241376 2.259851 22 1 0 2.376786 1.175008 -1.538991 23 1 0 3.368563 1.141854 -0.100035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400024 0.000000 3 C 2.283592 1.400023 0.000000 4 C 2.317782 2.321706 1.479493 0.000000 5 C 1.479491 2.321706 2.317783 1.393952 0.000000 6 H 3.330763 3.312553 2.227157 1.081664 2.216792 7 H 2.227157 3.312554 3.330765 2.216794 1.081664 8 O 1.201753 2.275279 3.418416 3.493839 2.440363 9 O 3.418416 2.275278 1.201753 2.440364 3.493839 10 C 3.485042 3.269042 2.990217 2.840400 3.166029 11 C 3.806728 3.646699 2.873030 2.268572 2.992248 12 C 2.873036 3.646703 3.806731 2.992253 2.268584 13 C 2.990221 3.269042 3.485038 3.166027 2.840405 14 H 2.998301 4.048916 4.487196 3.724714 2.659002 15 H 4.487195 4.048915 2.998297 2.658992 3.724710 16 C 3.940533 4.634455 4.368781 3.182807 2.821014 17 C 4.368778 4.634454 3.940531 2.821008 3.182803 18 H 4.689782 4.958796 4.077565 2.800816 3.334820 19 H 5.374987 5.574292 4.865646 3.863952 4.256064 20 H 3.936917 3.363003 3.135341 3.453897 3.922991 21 H 3.135348 3.363002 3.936912 3.922989 3.453904 22 H 4.077567 4.958800 4.689790 3.334830 2.800824 23 H 4.865649 5.574293 5.374989 4.256066 3.863959 6 7 8 9 10 6 H 0.000000 7 H 2.686014 0.000000 8 O 4.474496 2.824006 0.000000 9 O 2.824006 4.474499 4.484756 0.000000 10 C 3.489508 3.993168 4.358529 3.564293 0.000000 11 C 2.509069 3.692067 4.862573 3.375794 1.391231 12 C 3.692077 2.509075 3.375801 4.862574 2.401583 13 C 3.993170 3.489509 3.564301 4.358522 1.403094 14 H 4.466746 2.615845 3.108771 5.617152 3.381042 15 H 2.615838 4.466738 5.617152 3.108765 2.140937 16 C 3.443820 2.770260 4.613223 5.316979 2.915431 17 C 2.770259 3.443810 5.316977 4.613221 2.512638 18 H 2.347828 3.438848 5.695651 4.679653 3.393543 19 H 3.750585 4.494664 6.286575 5.410853 2.964222 20 H 4.118996 4.861486 4.769781 3.408449 1.086668 21 H 4.861487 4.119000 3.408460 4.769772 2.159621 22 H 3.438865 2.347830 4.679652 5.695660 3.848906 23 H 4.494673 3.750589 5.410858 6.286574 3.462861 11 12 13 14 15 11 C 0.000000 12 C 2.731166 0.000000 13 C 2.401584 1.391230 0.000000 14 H 3.809481 1.087487 2.140937 0.000000 15 H 1.087487 3.809481 3.381042 4.880523 0.000000 16 C 2.559548 1.515060 2.512637 2.225927 3.543995 17 C 1.515061 2.559549 2.915432 3.543995 2.225927 18 H 2.158435 3.328423 3.848906 4.216829 2.511986 19 H 2.115072 3.272889 3.462865 4.224371 2.587984 20 H 2.152315 3.378233 2.159621 4.264579 2.463930 21 H 3.378233 2.152315 1.086668 2.463931 4.264579 22 H 3.328424 2.158435 3.393542 2.511983 4.216832 23 H 3.272888 2.115071 2.964220 2.587987 4.224369 16 17 18 19 20 16 C 0.000000 17 C 1.558265 0.000000 18 H 2.204990 1.095126 0.000000 19 H 2.182868 1.098030 1.747946 0.000000 20 H 4.001109 3.484330 4.296822 3.817089 0.000000 21 H 3.484330 4.001110 4.929264 4.498931 2.482455 22 H 1.095126 2.204990 2.350484 2.902425 4.929265 23 H 1.098030 2.182868 2.902426 2.284107 4.498926 21 22 23 21 H 0.000000 22 H 4.296821 0.000000 23 H 3.817088 1.747946 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 -1.508595 1.141797 -0.206659 2 8 0 -2.069517 0.000001 0.377922 3 6 0 -1.508596 -1.141795 -0.206657 4 6 0 -0.381927 -0.696976 -1.056158 5 6 0 -0.381928 0.696976 -1.056160 6 1 0 -0.005597 -1.343006 -1.837834 7 1 0 -0.005592 1.343008 -1.837831 8 8 0 -1.936819 2.242379 0.015949 9 8 0 -1.936819 -2.242377 0.015952 10 6 0 0.934051 -0.701551 1.460993 11 6 0 1.310899 -1.365583 0.297993 12 6 0 1.310904 1.365583 0.298004 13 6 0 0.934051 0.701543 1.460997 14 1 0 1.158110 2.440261 0.232067 15 1 0 1.158107 -2.440262 0.232053 16 6 0 2.397406 0.779134 -0.580061 17 6 0 2.397403 -0.779131 -0.580068 18 1 0 2.323957 -1.175236 -1.598405 19 1 0 3.357018 -1.142056 -0.188794 20 1 0 0.428122 -1.241233 2.256999 21 1 0 0.428122 1.241222 2.257006 22 1 0 2.323964 1.175248 -1.598394 23 1 0 3.357022 1.142051 -0.188781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240147 0.8477148 0.6467043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23147 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54854 Alpha virt. eigenvalues -- 4.55466 4.74080 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305774 0.215543 -0.025548 -0.030438 0.325408 0.003712 2 O 0.215543 8.360677 0.215544 -0.099418 -0.099418 0.002655 3 C -0.025548 0.215544 4.305774 0.325407 -0.030438 -0.026622 4 C -0.030438 -0.099418 0.325407 5.397030 0.368534 0.356128 5 C 0.325408 -0.099418 -0.030438 0.368534 5.397027 -0.030384 6 H 0.003712 0.002655 -0.026622 0.356128 -0.030384 0.527682 7 H -0.026622 0.002655 0.003713 -0.030384 0.356128 -0.002602 8 O 0.610120 -0.065067 0.000059 0.003664 -0.074188 -0.000034 9 O 0.000059 -0.065067 0.610120 -0.074188 0.003664 0.000418 10 C -0.000912 0.003592 -0.002568 -0.003729 -0.030007 0.000292 11 C 0.000234 -0.002028 -0.005492 0.100613 -0.018689 -0.009879 12 C -0.005491 -0.002028 0.000234 -0.018689 0.100612 0.000942 13 C -0.002568 0.003592 -0.000912 -0.030007 -0.003729 0.000617 14 H -0.000206 0.000070 -0.000021 0.001415 -0.013634 -0.000042 15 H -0.000021 0.000070 -0.000206 -0.013634 0.001415 -0.000242 16 C 0.000741 -0.000007 0.000133 -0.010357 -0.012739 -0.000388 17 C 0.000133 -0.000007 0.000741 -0.012739 -0.010357 -0.003138 18 H -0.000019 0.000000 0.000255 -0.005205 0.001199 0.004556 19 H 0.000002 0.000000 -0.000028 0.002100 0.000187 0.000061 20 H -0.000066 -0.000306 0.001551 0.000664 -0.000077 -0.000073 21 H 0.001551 -0.000306 -0.000066 -0.000077 0.000664 0.000007 22 H 0.000255 0.000000 -0.000019 0.001199 -0.005205 -0.000242 23 H -0.000028 0.000000 0.000002 0.000187 0.002100 0.000014 7 8 9 10 11 12 1 C -0.026622 0.610120 0.000059 -0.000912 0.000234 -0.005491 2 O 0.002655 -0.065067 -0.065067 0.003592 -0.002028 -0.002028 3 C 0.003713 0.000059 0.610120 -0.002568 -0.005492 0.000234 4 C -0.030384 0.003664 -0.074188 -0.003729 0.100613 -0.018689 5 C 0.356128 -0.074188 0.003664 -0.030007 -0.018689 0.100612 6 H -0.002602 -0.000034 0.000418 0.000292 -0.009879 0.000942 7 H 0.527683 0.000418 -0.000034 0.000617 0.000942 -0.009878 8 O 0.000418 7.984641 -0.000027 0.000144 0.000023 -0.002597 9 O -0.000034 -0.000027 7.984641 -0.002276 -0.002597 0.000023 10 C 0.000617 0.000144 -0.002276 4.895974 0.546504 -0.042801 11 C 0.000942 0.000023 -0.002597 0.546504 4.989182 -0.021649 12 C -0.009878 -0.002597 0.000023 -0.042801 -0.021649 4.989180 13 C 0.000292 -0.002276 0.000144 0.512228 -0.042801 0.546505 14 H -0.000242 0.002777 0.000000 0.006671 0.000227 0.364728 15 H -0.000042 0.000000 0.002777 -0.038226 0.364728 0.000227 16 C -0.003138 0.000089 0.000000 -0.028370 -0.031952 0.372819 17 C -0.000388 0.000000 0.000089 -0.031222 0.372818 -0.031952 18 H -0.000242 0.000000 0.000004 0.003594 -0.033832 0.001400 19 H 0.000014 0.000000 -0.000001 -0.005809 -0.035601 0.001682 20 H 0.000007 0.000002 0.000300 0.372195 -0.047014 0.005500 21 H -0.000073 0.000300 0.000002 -0.045389 0.005500 -0.047014 22 H 0.004556 0.000004 0.000000 0.000743 0.001400 -0.033832 23 H 0.000061 -0.000001 0.000000 0.001668 0.001682 -0.035601 13 14 15 16 17 18 1 C -0.002568 -0.000206 -0.000021 0.000741 0.000133 -0.000019 2 O 0.003592 0.000070 0.000070 -0.000007 -0.000007 0.000000 3 C -0.000912 -0.000021 -0.000206 0.000133 0.000741 0.000255 4 C -0.030007 0.001415 -0.013634 -0.010357 -0.012739 -0.005205 5 C -0.003729 -0.013634 0.001415 -0.012739 -0.010357 0.001199 6 H 0.000617 -0.000042 -0.000242 -0.000388 -0.003138 0.004556 7 H 0.000292 -0.000242 -0.000042 -0.003138 -0.000388 -0.000242 8 O -0.002276 0.002777 0.000000 0.000089 0.000000 0.000000 9 O 0.000144 0.000000 0.002777 0.000000 0.000089 0.000004 10 C 0.512228 0.006671 -0.038226 -0.028370 -0.031222 0.003594 11 C -0.042801 0.000227 0.364728 -0.031952 0.372818 -0.033832 12 C 0.546505 0.364728 0.000227 0.372819 -0.031952 0.001400 13 C 4.895972 -0.038226 0.006671 -0.031222 -0.028370 0.000743 14 H -0.038226 0.559471 -0.000004 -0.045645 0.004711 -0.000142 15 H 0.006671 -0.000004 0.559472 0.004711 -0.045645 -0.001301 16 C -0.031222 -0.045645 0.004711 5.061522 0.327541 -0.029462 17 C -0.028370 0.004711 -0.045645 0.327541 5.061522 0.364443 18 H 0.000743 -0.000142 -0.001301 -0.029462 0.364443 0.587028 19 H 0.001668 -0.000094 -0.000718 -0.032131 0.375141 -0.037927 20 H -0.045389 -0.000121 -0.006575 -0.000087 0.005056 -0.000151 21 H 0.372195 -0.006575 -0.000121 0.005056 -0.000087 0.000012 22 H 0.003594 -0.001301 -0.000142 0.364443 -0.029462 -0.009547 23 H -0.005809 -0.000718 -0.000094 0.375141 -0.032131 0.004233 19 20 21 22 23 1 C 0.000002 -0.000066 0.001551 0.000255 -0.000028 2 O 0.000000 -0.000306 -0.000306 0.000000 0.000000 3 C -0.000028 0.001551 -0.000066 -0.000019 0.000002 4 C 0.002100 0.000664 -0.000077 0.001199 0.000187 5 C 0.000187 -0.000077 0.000664 -0.005205 0.002100 6 H 0.000061 -0.000073 0.000007 -0.000242 0.000014 7 H 0.000014 0.000007 -0.000073 0.004556 0.000061 8 O 0.000000 0.000002 0.000300 0.000004 -0.000001 9 O -0.000001 0.000300 0.000002 0.000000 0.000000 10 C -0.005809 0.372195 -0.045389 0.000743 0.001668 11 C -0.035601 -0.047014 0.005500 0.001400 0.001682 12 C 0.001682 0.005500 -0.047014 -0.033832 -0.035601 13 C 0.001668 -0.045389 0.372195 0.003594 -0.005809 14 H -0.000094 -0.000121 -0.006575 -0.001301 -0.000718 15 H -0.000718 -0.006575 -0.000121 -0.000142 -0.000094 16 C -0.032131 -0.000087 0.005056 0.364443 0.375141 17 C 0.375141 0.005056 -0.000087 -0.029462 -0.032131 18 H -0.037927 -0.000151 0.000012 -0.009547 0.004233 19 H 0.570721 -0.000088 -0.000002 0.004233 -0.011446 20 H -0.000088 0.557649 -0.006169 0.000012 -0.000002 21 H -0.000002 -0.006169 0.557650 -0.000151 -0.000088 22 H 0.004233 0.000012 -0.000151 0.587027 -0.037927 23 H -0.011446 -0.000002 -0.000088 -0.037927 0.570721 Mulliken charges: 1 1 C 0.628387 2 O -0.470747 3 C 0.628388 4 C -0.228075 5 C -0.228074 6 H 0.176561 7 H 0.176560 8 O -0.458048 9 O -0.458048 10 C -0.112914 11 C -0.132320 12 C -0.132320 13 C -0.112914 14 H 0.166902 15 H 0.166902 16 C -0.286699 17 C -0.286699 18 H 0.150363 19 H 0.168036 20 H 0.163181 21 H 0.163181 22 H 0.150363 23 H 0.168036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628387 2 O -0.470747 3 C 0.628388 4 C -0.051514 5 C -0.051513 8 O -0.458048 9 O -0.458048 10 C 0.050267 11 C 0.034581 12 C 0.034582 13 C 0.050266 16 C 0.031699 17 C 0.031700 Electronic spatial extent (au): = 1919.9537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9140 Y= 0.0000 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1736 YY= -82.0846 ZZ= -69.1605 XY= 0.0000 XZ= 0.6979 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= 0.0000 XZ= 0.6979 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7856 YYY= 0.0000 ZZZ= 1.7530 XYY= 27.6206 XXY= 0.0000 XXZ= -9.5783 XZZ= -7.9224 YZZ= 0.0000 YYZ= -1.0048 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7514 YYYY= -846.9498 ZZZZ= -371.7603 XXXY= 0.0001 XXXZ= 3.5562 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -14.3644 ZZZY= 0.0000 XXYY= -393.4804 XXZZ= -282.8037 YYZZ= -183.2141 XXYZ= 0.0001 YYXZ= -1.2254 ZZXY= 0.0000 N-N= 8.133601133411D+02 E-N=-3.054091186408D+03 KE= 6.071003239743D+02 1\1\GINC-CX1-15-34-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\20-Mar-2 014\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity \\Title Card Required\\0,1\C,-1.4944923784,1.1418834961,-0.258891094\O ,-2.072186373,0.0001632841,0.3092736244\C,-1.4946314783,-1.1417088745, -0.2587242173\C,-0.3437938323,-0.6970181153,-1.0752545021\C,-0.3437102 614,0.6969341489,-1.0753564243\H,0.0549887424,-1.3431280868,-1.8456509 679\H,0.0551569093,1.3428861325,-1.8458414324\O,-1.928920308,2.2425069 342,-0.0488640731\O,-1.9291918785,-2.2422494488,-0.0485374219\C,0.8986 944571,-0.70148431,1.4789719857\C,1.3090427436,-1.3656248574,0.3274275 858\C,1.3092129676,1.3655411021,0.3272416258\C,0.898779693,0.701609534 2,1.4788750679\H,1.1584595865,2.440223754,0.2568285037\H,1.1581603764, -2.4402993496,0.257165641\C,2.4206663258,0.7789638598,-0.5189296525\C, 2.4205688016,-0.7793013164,-0.5188247984\H,2.3766370448,-1.1754767344, -1.538833157\H,3.3684210425,-1.1422531312,-0.0998830973\H,0.3698799036 ,-1.2410786538,2.2600225176\H,0.370030518,1.2413762451,2.2598508315\H, 2.376786371,1.1750075464,-1.5389911246\H,3.3685631968,1.1418535807,-0. 1000345405\\Version=ES64L-G09RevD.01\State=1-A\HF=-612.6833968\RMSD=6. 384e-09\RMSF=1.256e-05\Dipole=2.3434615,-0.0001829,-0.5429011\Quadrupo le=-2.7739185,-3.4286884,6.2026069,-0.0000004,0.2593346,0.0006936\PG=C 01 [X(C10H10O3)]\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 46 minutes 37.4 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 14:43:14 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=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,-1.4944923784,1.1418834961,-0.258891094 O,0,-2.072186373,0.0001632841,0.3092736244 C,0,-1.4946314783,-1.1417088745,-0.2587242173 C,0,-0.3437938323,-0.6970181153,-1.0752545021 C,0,-0.3437102614,0.6969341489,-1.0753564243 H,0,0.0549887424,-1.3431280868,-1.8456509679 H,0,0.0551569093,1.3428861325,-1.8458414324 O,0,-1.928920308,2.2425069342,-0.0488640731 O,0,-1.9291918785,-2.2422494488,-0.0485374219 C,0,0.8986944571,-0.70148431,1.4789719857 C,0,1.3090427436,-1.3656248574,0.3274275858 C,0,1.3092129676,1.3655411021,0.3272416258 C,0,0.898779693,0.7016095342,1.4788750679 H,0,1.1584595865,2.440223754,0.2568285037 H,0,1.1581603764,-2.4402993496,0.257165641 C,0,2.4206663258,0.7789638598,-0.5189296525 C,0,2.4205688016,-0.7793013164,-0.5188247984 H,0,2.3766370448,-1.1754767344,-1.538833157 H,0,3.3684210425,-1.1422531312,-0.0998830973 H,0,0.3698799036,-1.2410786538,2.2600225176 H,0,0.370030518,1.2413762451,2.2598508315 H,0,2.376786371,1.1750075464,-1.5389911246 H,0,3.3685631968,1.1418535807,-0.1000345405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4795 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2018 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4795 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.2018 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.394 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.2686 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0817 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.2686 calculate D2E/DX2 analytically ! ! R12 R(6,18) 2.3478 calculate D2E/DX2 analytically ! ! R13 R(7,22) 2.3478 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3912 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.4031 calculate D2E/DX2 analytically ! ! R16 R(10,20) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0875 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.5151 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3912 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0875 calculate D2E/DX2 analytically ! ! R21 R(12,16) 1.5151 calculate D2E/DX2 analytically ! ! R22 R(13,21) 1.0867 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.5583 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.0951 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.098 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.0951 calculate D2E/DX2 analytically ! ! R27 R(17,19) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.4368 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.7885 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 130.7729 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.2846 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 107.4368 calculate D2E/DX2 analytically ! ! A6 A(2,3,9) 121.7886 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 130.7728 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.4971 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.0211 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 97.8686 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.6736 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.1412 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 89.755 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.4971 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.0212 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 97.8685 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.6738 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.1409 calculate D2E/DX2 analytically ! ! A19 A(7,5,12) 89.7547 calculate D2E/DX2 analytically ! ! A20 A(4,6,18) 103.2285 calculate D2E/DX2 analytically ! ! A21 A(5,7,22) 103.2289 calculate D2E/DX2 analytically ! ! A22 A(11,10,13) 118.5093 calculate D2E/DX2 analytically ! ! A23 A(11,10,20) 120.0938 calculate D2E/DX2 analytically ! ! A24 A(13,10,20) 119.7778 calculate D2E/DX2 analytically ! ! A25 A(4,11,10) 98.986 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 98.6396 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 94.3071 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 118.9671 calculate D2E/DX2 analytically ! ! A29 A(10,11,17) 119.6025 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 116.6243 calculate D2E/DX2 analytically ! ! A31 A(5,12,13) 98.9858 calculate D2E/DX2 analytically ! ! A32 A(5,12,14) 98.6395 calculate D2E/DX2 analytically ! ! A33 A(5,12,16) 94.3069 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 118.9672 calculate D2E/DX2 analytically ! ! A35 A(13,12,16) 119.6025 calculate D2E/DX2 analytically ! ! A36 A(14,12,16) 116.6244 calculate D2E/DX2 analytically ! ! A37 A(10,13,12) 118.5093 calculate D2E/DX2 analytically ! ! A38 A(10,13,21) 119.7778 calculate D2E/DX2 analytically ! ! A39 A(12,13,21) 120.0939 calculate D2E/DX2 analytically ! ! A40 A(12,16,17) 112.773 calculate D2E/DX2 analytically ! ! A41 A(12,16,22) 110.5372 calculate D2E/DX2 analytically ! ! A42 A(12,16,23) 106.9942 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 111.2048 calculate D2E/DX2 analytically ! ! A44 A(17,16,23) 109.3003 calculate D2E/DX2 analytically ! ! A45 A(22,16,23) 105.6891 calculate D2E/DX2 analytically ! ! A46 A(11,17,16) 112.7729 calculate D2E/DX2 analytically ! ! A47 A(11,17,18) 110.5372 calculate D2E/DX2 analytically ! ! A48 A(11,17,19) 106.9943 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 111.2048 calculate D2E/DX2 analytically ! ! A50 A(16,17,19) 109.3003 calculate D2E/DX2 analytically ! ! A51 A(18,17,19) 105.6891 calculate D2E/DX2 analytically ! ! A52 A(6,18,17) 100.7905 calculate D2E/DX2 analytically ! ! A53 A(7,22,16) 100.7904 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -9.164 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 171.28 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 5.5452 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 160.426 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -105.2804 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,4) -174.9531 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,7) -20.0724 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,12) 74.2213 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 9.1641 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -171.28 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -5.5453 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -160.4255 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) 105.2806 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,5) 174.9531 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,6) 20.073 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,11) -74.221 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -152.7246 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 104.3262 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 152.7241 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) -0.0006 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,12) -102.9497 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) -104.3264 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) 102.949 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(3,4,6,18) -135.7781 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,18) 74.5397 calculate D2E/DX2 analytically ! ! D28 D(11,4,6,18) -36.8239 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,10) -54.7893 calculate D2E/DX2 analytically ! ! D30 D(3,4,11,15) 66.5417 calculate D2E/DX2 analytically ! ! D31 D(3,4,11,17) -175.6828 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,10) 56.3262 calculate D2E/DX2 analytically ! ! D33 D(5,4,11,15) 177.6571 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,17) -64.5673 calculate D2E/DX2 analytically ! ! D35 D(6,4,11,10) -175.0866 calculate D2E/DX2 analytically ! ! D36 D(6,4,11,15) -53.7557 calculate D2E/DX2 analytically ! ! D37 D(6,4,11,17) 64.0199 calculate D2E/DX2 analytically ! ! D38 D(1,5,7,22) 135.7776 calculate D2E/DX2 analytically ! ! D39 D(4,5,7,22) -74.5395 calculate D2E/DX2 analytically ! ! D40 D(12,5,7,22) 36.8236 calculate D2E/DX2 analytically ! ! D41 D(1,5,12,13) 54.7895 calculate D2E/DX2 analytically ! ! D42 D(1,5,12,14) -66.5414 calculate D2E/DX2 analytically ! ! D43 D(1,5,12,16) 175.683 calculate D2E/DX2 analytically ! ! D44 D(4,5,12,13) -56.3259 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,14) -177.6569 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,16) 64.5675 calculate D2E/DX2 analytically ! ! D47 D(7,5,12,13) 175.0869 calculate D2E/DX2 analytically ! ! D48 D(7,5,12,14) 53.7559 calculate D2E/DX2 analytically ! ! D49 D(7,5,12,16) -64.0197 calculate D2E/DX2 analytically ! ! D50 D(4,6,18,17) 18.3701 calculate D2E/DX2 analytically ! ! D51 D(5,7,22,16) -18.3696 calculate D2E/DX2 analytically ! ! D52 D(13,10,11,4) -64.8205 calculate D2E/DX2 analytically ! ! D53 D(13,10,11,15) -169.9718 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,17) 35.3915 calculate D2E/DX2 analytically ! ! D55 D(20,10,11,4) 100.6469 calculate D2E/DX2 analytically ! ! D56 D(20,10,11,15) -4.5043 calculate D2E/DX2 analytically ! ! D57 D(20,10,11,17) -159.141 calculate D2E/DX2 analytically ! ! D58 D(11,10,13,12) -0.0002 calculate D2E/DX2 analytically ! ! D59 D(11,10,13,21) 165.5146 calculate D2E/DX2 analytically ! ! D60 D(20,10,13,12) -165.5148 calculate D2E/DX2 analytically ! ! D61 D(20,10,13,21) 0.0 calculate D2E/DX2 analytically ! ! D62 D(4,11,17,16) 69.3804 calculate D2E/DX2 analytically ! ! D63 D(4,11,17,18) -55.8016 calculate D2E/DX2 analytically ! ! D64 D(4,11,17,19) -170.4121 calculate D2E/DX2 analytically ! ! D65 D(10,11,17,16) -33.5013 calculate D2E/DX2 analytically ! ! D66 D(10,11,17,18) -158.6833 calculate D2E/DX2 analytically ! ! D67 D(10,11,17,19) 86.7061 calculate D2E/DX2 analytically ! ! D68 D(15,11,17,16) 171.2841 calculate D2E/DX2 analytically ! ! D69 D(15,11,17,18) 46.1021 calculate D2E/DX2 analytically ! ! D70 D(15,11,17,19) -68.5085 calculate D2E/DX2 analytically ! ! D71 D(5,12,13,10) 64.8205 calculate D2E/DX2 analytically ! ! D72 D(5,12,13,21) -100.6472 calculate D2E/DX2 analytically ! ! D73 D(14,12,13,10) 169.9717 calculate D2E/DX2 analytically ! ! D74 D(14,12,13,21) 4.504 calculate D2E/DX2 analytically ! ! D75 D(16,12,13,10) -35.3912 calculate D2E/DX2 analytically ! ! D76 D(16,12,13,21) 159.1411 calculate D2E/DX2 analytically ! ! D77 D(5,12,16,17) -69.38 calculate D2E/DX2 analytically ! ! D78 D(5,12,16,22) 55.802 calculate D2E/DX2 analytically ! ! D79 D(5,12,16,23) 170.4125 calculate D2E/DX2 analytically ! ! D80 D(13,12,16,17) 33.5014 calculate D2E/DX2 analytically ! ! D81 D(13,12,16,22) 158.6834 calculate D2E/DX2 analytically ! ! D82 D(13,12,16,23) -86.7061 calculate D2E/DX2 analytically ! ! D83 D(14,12,16,17) -171.2836 calculate D2E/DX2 analytically ! ! D84 D(14,12,16,22) -46.1016 calculate D2E/DX2 analytically ! ! D85 D(14,12,16,23) 68.509 calculate D2E/DX2 analytically ! ! D86 D(12,16,17,11) -0.0001 calculate D2E/DX2 analytically ! ! D87 D(12,16,17,18) 124.8184 calculate D2E/DX2 analytically ! ! D88 D(12,16,17,19) -118.8737 calculate D2E/DX2 analytically ! ! D89 D(22,16,17,11) -124.8186 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,19) 116.3079 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,11) 118.8734 calculate D2E/DX2 analytically ! ! D93 D(23,16,17,18) -116.3081 calculate D2E/DX2 analytically ! ! D94 D(23,16,17,19) -0.0001 calculate D2E/DX2 analytically ! ! D95 D(12,16,22,7) -35.8322 calculate D2E/DX2 analytically ! ! D96 D(17,16,22,7) 90.2336 calculate D2E/DX2 analytically ! ! D97 D(23,16,22,7) -151.2626 calculate D2E/DX2 analytically ! ! D98 D(11,17,18,6) 35.8316 calculate D2E/DX2 analytically ! ! D99 D(16,17,18,6) -90.2342 calculate D2E/DX2 analytically ! ! D100 D(19,17,18,6) 151.2621 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 -1.494492 1.141883 -0.258891 2 8 0 -2.072186 0.000163 0.309274 3 6 0 -1.494631 -1.141709 -0.258724 4 6 0 -0.343794 -0.697018 -1.075255 5 6 0 -0.343710 0.696934 -1.075356 6 1 0 0.054989 -1.343128 -1.845651 7 1 0 0.055157 1.342886 -1.845841 8 8 0 -1.928920 2.242507 -0.048864 9 8 0 -1.929192 -2.242249 -0.048537 10 6 0 0.898694 -0.701484 1.478972 11 6 0 1.309043 -1.365625 0.327428 12 6 0 1.309213 1.365541 0.327242 13 6 0 0.898780 0.701610 1.478875 14 1 0 1.158460 2.440224 0.256829 15 1 0 1.158160 -2.440299 0.257166 16 6 0 2.420666 0.778964 -0.518930 17 6 0 2.420569 -0.779301 -0.518825 18 1 0 2.376637 -1.175477 -1.538833 19 1 0 3.368421 -1.142253 -0.099883 20 1 0 0.369880 -1.241079 2.260023 21 1 0 0.370031 1.241376 2.259851 22 1 0 2.376786 1.175008 -1.538991 23 1 0 3.368563 1.141854 -0.100035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400024 0.000000 3 C 2.283592 1.400023 0.000000 4 C 2.317782 2.321706 1.479493 0.000000 5 C 1.479491 2.321706 2.317783 1.393952 0.000000 6 H 3.330763 3.312553 2.227157 1.081664 2.216792 7 H 2.227157 3.312554 3.330765 2.216794 1.081664 8 O 1.201753 2.275279 3.418416 3.493839 2.440363 9 O 3.418416 2.275278 1.201753 2.440364 3.493839 10 C 3.485042 3.269042 2.990217 2.840400 3.166029 11 C 3.806728 3.646699 2.873030 2.268572 2.992248 12 C 2.873036 3.646703 3.806731 2.992253 2.268584 13 C 2.990221 3.269042 3.485038 3.166027 2.840405 14 H 2.998301 4.048916 4.487196 3.724714 2.659002 15 H 4.487195 4.048915 2.998297 2.658992 3.724710 16 C 3.940533 4.634455 4.368781 3.182807 2.821014 17 C 4.368778 4.634454 3.940531 2.821008 3.182803 18 H 4.689782 4.958796 4.077565 2.800816 3.334820 19 H 5.374987 5.574292 4.865646 3.863952 4.256064 20 H 3.936917 3.363003 3.135341 3.453897 3.922991 21 H 3.135348 3.363002 3.936912 3.922989 3.453904 22 H 4.077567 4.958800 4.689790 3.334830 2.800824 23 H 4.865649 5.574293 5.374989 4.256066 3.863959 6 7 8 9 10 6 H 0.000000 7 H 2.686014 0.000000 8 O 4.474496 2.824006 0.000000 9 O 2.824006 4.474499 4.484756 0.000000 10 C 3.489508 3.993168 4.358529 3.564293 0.000000 11 C 2.509069 3.692067 4.862573 3.375794 1.391231 12 C 3.692077 2.509075 3.375801 4.862574 2.401583 13 C 3.993170 3.489509 3.564301 4.358522 1.403094 14 H 4.466746 2.615845 3.108771 5.617152 3.381042 15 H 2.615838 4.466738 5.617152 3.108765 2.140937 16 C 3.443820 2.770260 4.613223 5.316979 2.915431 17 C 2.770259 3.443810 5.316977 4.613221 2.512638 18 H 2.347828 3.438848 5.695651 4.679653 3.393543 19 H 3.750585 4.494664 6.286575 5.410853 2.964222 20 H 4.118996 4.861486 4.769781 3.408449 1.086668 21 H 4.861487 4.119000 3.408460 4.769772 2.159621 22 H 3.438865 2.347830 4.679652 5.695660 3.848906 23 H 4.494673 3.750589 5.410858 6.286574 3.462861 11 12 13 14 15 11 C 0.000000 12 C 2.731166 0.000000 13 C 2.401584 1.391230 0.000000 14 H 3.809481 1.087487 2.140937 0.000000 15 H 1.087487 3.809481 3.381042 4.880523 0.000000 16 C 2.559548 1.515060 2.512637 2.225927 3.543995 17 C 1.515061 2.559549 2.915432 3.543995 2.225927 18 H 2.158435 3.328423 3.848906 4.216829 2.511986 19 H 2.115072 3.272889 3.462865 4.224371 2.587984 20 H 2.152315 3.378233 2.159621 4.264579 2.463930 21 H 3.378233 2.152315 1.086668 2.463931 4.264579 22 H 3.328424 2.158435 3.393542 2.511983 4.216832 23 H 3.272888 2.115071 2.964220 2.587987 4.224369 16 17 18 19 20 16 C 0.000000 17 C 1.558265 0.000000 18 H 2.204990 1.095126 0.000000 19 H 2.182868 1.098030 1.747946 0.000000 20 H 4.001109 3.484330 4.296822 3.817089 0.000000 21 H 3.484330 4.001110 4.929264 4.498931 2.482455 22 H 1.095126 2.204990 2.350484 2.902425 4.929265 23 H 1.098030 2.182868 2.902426 2.284107 4.498926 21 22 23 21 H 0.000000 22 H 4.296821 0.000000 23 H 3.817088 1.747946 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 -1.508595 1.141797 -0.206659 2 8 0 -2.069517 0.000001 0.377922 3 6 0 -1.508596 -1.141795 -0.206657 4 6 0 -0.381927 -0.696976 -1.056158 5 6 0 -0.381928 0.696976 -1.056160 6 1 0 -0.005597 -1.343006 -1.837834 7 1 0 -0.005592 1.343008 -1.837831 8 8 0 -1.936819 2.242379 0.015949 9 8 0 -1.936819 -2.242377 0.015952 10 6 0 0.934051 -0.701551 1.460993 11 6 0 1.310899 -1.365583 0.297993 12 6 0 1.310904 1.365583 0.298004 13 6 0 0.934051 0.701543 1.460997 14 1 0 1.158110 2.440261 0.232067 15 1 0 1.158107 -2.440262 0.232053 16 6 0 2.397406 0.779134 -0.580061 17 6 0 2.397403 -0.779131 -0.580068 18 1 0 2.323957 -1.175236 -1.598405 19 1 0 3.357018 -1.142056 -0.188794 20 1 0 0.428122 -1.241233 2.256999 21 1 0 0.428122 1.241222 2.257006 22 1 0 2.323964 1.175248 -1.598394 23 1 0 3.357022 1.142051 -0.188781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240147 0.8477148 0.6467043 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 813.3601133411 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396788 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+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 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.70D-12 3.24D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.89D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 414 with 72 vectors. Isotropic polarizability for W= 0.000000 110.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23147 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54854 Alpha virt. eigenvalues -- 4.55466 4.74080 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305774 0.215543 -0.025548 -0.030438 0.325408 0.003712 2 O 0.215543 8.360676 0.215544 -0.099418 -0.099418 0.002655 3 C -0.025548 0.215544 4.305775 0.325406 -0.030438 -0.026622 4 C -0.030438 -0.099418 0.325406 5.397032 0.368533 0.356128 5 C 0.325408 -0.099418 -0.030438 0.368533 5.397030 -0.030384 6 H 0.003712 0.002655 -0.026622 0.356128 -0.030384 0.527682 7 H -0.026622 0.002655 0.003712 -0.030384 0.356128 -0.002602 8 O 0.610120 -0.065067 0.000059 0.003664 -0.074188 -0.000034 9 O 0.000059 -0.065067 0.610120 -0.074188 0.003664 0.000418 10 C -0.000912 0.003592 -0.002568 -0.003729 -0.030007 0.000292 11 C 0.000234 -0.002028 -0.005492 0.100613 -0.018689 -0.009879 12 C -0.005491 -0.002028 0.000234 -0.018689 0.100612 0.000942 13 C -0.002568 0.003592 -0.000912 -0.030007 -0.003729 0.000617 14 H -0.000206 0.000070 -0.000021 0.001415 -0.013634 -0.000042 15 H -0.000021 0.000070 -0.000206 -0.013635 0.001415 -0.000242 16 C 0.000741 -0.000007 0.000133 -0.010357 -0.012739 -0.000388 17 C 0.000133 -0.000007 0.000741 -0.012739 -0.010357 -0.003138 18 H -0.000019 0.000000 0.000255 -0.005205 0.001199 0.004556 19 H 0.000002 0.000000 -0.000028 0.002100 0.000187 0.000061 20 H -0.000066 -0.000306 0.001551 0.000664 -0.000077 -0.000073 21 H 0.001551 -0.000306 -0.000066 -0.000077 0.000664 0.000007 22 H 0.000255 0.000000 -0.000019 0.001199 -0.005205 -0.000242 23 H -0.000028 0.000000 0.000002 0.000187 0.002100 0.000014 7 8 9 10 11 12 1 C -0.026622 0.610120 0.000059 -0.000912 0.000234 -0.005491 2 O 0.002655 -0.065067 -0.065067 0.003592 -0.002028 -0.002028 3 C 0.003712 0.000059 0.610120 -0.002568 -0.005492 0.000234 4 C -0.030384 0.003664 -0.074188 -0.003729 0.100613 -0.018689 5 C 0.356128 -0.074188 0.003664 -0.030007 -0.018689 0.100612 6 H -0.002602 -0.000034 0.000418 0.000292 -0.009879 0.000942 7 H 0.527682 0.000418 -0.000034 0.000617 0.000942 -0.009878 8 O 0.000418 7.984640 -0.000027 0.000144 0.000023 -0.002597 9 O -0.000034 -0.000027 7.984640 -0.002276 -0.002597 0.000023 10 C 0.000617 0.000144 -0.002276 4.895973 0.546504 -0.042801 11 C 0.000942 0.000023 -0.002597 0.546504 4.989182 -0.021649 12 C -0.009878 -0.002597 0.000023 -0.042801 -0.021649 4.989180 13 C 0.000292 -0.002276 0.000144 0.512228 -0.042801 0.546505 14 H -0.000242 0.002777 0.000000 0.006671 0.000227 0.364728 15 H -0.000042 0.000000 0.002777 -0.038226 0.364728 0.000227 16 C -0.003138 0.000089 0.000000 -0.028370 -0.031952 0.372819 17 C -0.000388 0.000000 0.000089 -0.031222 0.372818 -0.031952 18 H -0.000242 0.000000 0.000004 0.003594 -0.033832 0.001400 19 H 0.000014 0.000000 -0.000001 -0.005809 -0.035600 0.001682 20 H 0.000007 0.000002 0.000300 0.372195 -0.047014 0.005500 21 H -0.000073 0.000300 0.000002 -0.045389 0.005500 -0.047014 22 H 0.004556 0.000004 0.000000 0.000743 0.001400 -0.033832 23 H 0.000061 -0.000001 0.000000 0.001668 0.001682 -0.035601 13 14 15 16 17 18 1 C -0.002568 -0.000206 -0.000021 0.000741 0.000133 -0.000019 2 O 0.003592 0.000070 0.000070 -0.000007 -0.000007 0.000000 3 C -0.000912 -0.000021 -0.000206 0.000133 0.000741 0.000255 4 C -0.030007 0.001415 -0.013635 -0.010357 -0.012739 -0.005205 5 C -0.003729 -0.013634 0.001415 -0.012739 -0.010357 0.001199 6 H 0.000617 -0.000042 -0.000242 -0.000388 -0.003138 0.004556 7 H 0.000292 -0.000242 -0.000042 -0.003138 -0.000388 -0.000242 8 O -0.002276 0.002777 0.000000 0.000089 0.000000 0.000000 9 O 0.000144 0.000000 0.002777 0.000000 0.000089 0.000004 10 C 0.512228 0.006671 -0.038226 -0.028370 -0.031222 0.003594 11 C -0.042801 0.000227 0.364728 -0.031952 0.372818 -0.033832 12 C 0.546505 0.364728 0.000227 0.372819 -0.031952 0.001400 13 C 4.895971 -0.038226 0.006671 -0.031222 -0.028370 0.000743 14 H -0.038226 0.559471 -0.000004 -0.045645 0.004711 -0.000142 15 H 0.006671 -0.000004 0.559472 0.004711 -0.045645 -0.001301 16 C -0.031222 -0.045645 0.004711 5.061522 0.327541 -0.029462 17 C -0.028370 0.004711 -0.045645 0.327541 5.061522 0.364443 18 H 0.000743 -0.000142 -0.001301 -0.029462 0.364443 0.587028 19 H 0.001668 -0.000094 -0.000718 -0.032131 0.375141 -0.037927 20 H -0.045389 -0.000121 -0.006575 -0.000087 0.005056 -0.000151 21 H 0.372195 -0.006575 -0.000121 0.005056 -0.000087 0.000012 22 H 0.003594 -0.001301 -0.000142 0.364443 -0.029462 -0.009547 23 H -0.005809 -0.000718 -0.000094 0.375141 -0.032131 0.004233 19 20 21 22 23 1 C 0.000002 -0.000066 0.001551 0.000255 -0.000028 2 O 0.000000 -0.000306 -0.000306 0.000000 0.000000 3 C -0.000028 0.001551 -0.000066 -0.000019 0.000002 4 C 0.002100 0.000664 -0.000077 0.001199 0.000187 5 C 0.000187 -0.000077 0.000664 -0.005205 0.002100 6 H 0.000061 -0.000073 0.000007 -0.000242 0.000014 7 H 0.000014 0.000007 -0.000073 0.004556 0.000061 8 O 0.000000 0.000002 0.000300 0.000004 -0.000001 9 O -0.000001 0.000300 0.000002 0.000000 0.000000 10 C -0.005809 0.372195 -0.045389 0.000743 0.001668 11 C -0.035600 -0.047014 0.005500 0.001400 0.001682 12 C 0.001682 0.005500 -0.047014 -0.033832 -0.035601 13 C 0.001668 -0.045389 0.372195 0.003594 -0.005809 14 H -0.000094 -0.000121 -0.006575 -0.001301 -0.000718 15 H -0.000718 -0.006575 -0.000121 -0.000142 -0.000094 16 C -0.032131 -0.000087 0.005056 0.364443 0.375141 17 C 0.375141 0.005056 -0.000087 -0.029462 -0.032131 18 H -0.037927 -0.000151 0.000012 -0.009547 0.004233 19 H 0.570721 -0.000088 -0.000002 0.004233 -0.011446 20 H -0.000088 0.557650 -0.006169 0.000012 -0.000002 21 H -0.000002 -0.006169 0.557650 -0.000151 -0.000088 22 H 0.004233 0.000012 -0.000151 0.587028 -0.037927 23 H -0.011446 -0.000002 -0.000088 -0.037927 0.570721 Mulliken charges: 1 1 C 0.628387 2 O -0.470746 3 C 0.628388 4 C -0.228077 5 C -0.228075 6 H 0.176561 7 H 0.176561 8 O -0.458048 9 O -0.458048 10 C -0.112913 11 C -0.132320 12 C -0.132319 13 C -0.112913 14 H 0.166902 15 H 0.166902 16 C -0.286699 17 C -0.286699 18 H 0.150362 19 H 0.168036 20 H 0.163181 21 H 0.163180 22 H 0.150363 23 H 0.168036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628387 2 O -0.470746 3 C 0.628388 4 C -0.051515 5 C -0.051514 8 O -0.458048 9 O -0.458048 10 C 0.050267 11 C 0.034581 12 C 0.034582 13 C 0.050267 16 C 0.031699 17 C 0.031700 APT charges: 1 1 C 1.079589 2 O -0.751987 3 C 1.079585 4 C -0.140805 5 C -0.140812 6 H 0.043497 7 H 0.043498 8 O -0.706640 9 O -0.706638 10 C -0.096297 11 C 0.114470 12 C 0.114474 13 C -0.096298 14 H 0.003861 15 H 0.003861 16 C 0.074771 17 C 0.074772 18 H -0.020086 19 H -0.024412 20 H 0.048047 21 H 0.048047 22 H -0.020085 23 H -0.024412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.079589 2 O -0.751987 3 C 1.079585 4 C -0.097308 5 C -0.097314 8 O -0.706640 9 O -0.706638 10 C -0.048250 11 C 0.118331 12 C 0.118335 13 C -0.048251 16 C 0.030273 17 C 0.030275 Electronic spatial extent (au): = 1919.9536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9140 Y= 0.0000 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1735 YY= -82.0846 ZZ= -69.1605 XY= 0.0000 XZ= 0.6979 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= 0.0000 XZ= 0.6979 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7857 YYY= 0.0000 ZZZ= 1.7530 XYY= 27.6206 XXY= 0.0000 XXZ= -9.5782 XZZ= -7.9224 YZZ= 0.0000 YYZ= -1.0048 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7511 YYYY= -846.9498 ZZZZ= -371.7603 XXXY= 0.0001 XXXZ= 3.5562 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -14.3643 ZZZY= 0.0000 XXYY= -393.4803 XXZZ= -282.8036 YYZZ= -183.2141 XXYZ= 0.0001 YYXZ= -1.2254 ZZXY= 0.0000 N-N= 8.133601133411D+02 E-N=-3.054091188841D+03 KE= 6.071003217286D+02 Exact polarizability: 116.719 0.000 120.941 1.897 0.000 93.076 Approx polarizability: 182.091 0.000 232.711 16.758 0.000 170.744 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 --- -446.8051 -14.1434 -0.0007 0.0005 0.0007 4.6771 Low frequencies --- 11.3114 59.6949 118.3639 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2482454 23.7223229 7.2749915 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 -- -446.8045 59.6814 118.3419 Red. masses -- 7.5743 4.5309 6.0189 Frc consts -- 0.8909 0.0095 0.0497 IR Inten -- 1.4529 1.2853 0.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.01 -0.03 0.10 -0.10 0.05 -0.02 2 8 0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 3 6 0.04 -0.01 0.02 0.01 -0.03 -0.10 0.10 0.05 0.02 4 6 0.27 -0.08 0.25 0.01 0.05 -0.04 0.04 0.15 -0.02 5 6 0.27 0.08 0.25 -0.01 0.05 0.04 -0.04 0.15 0.02 6 1 -0.13 0.07 -0.08 0.08 0.10 -0.04 0.03 0.20 -0.07 7 1 -0.13 -0.07 -0.08 -0.08 0.10 0.04 -0.03 0.20 0.07 8 8 -0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 -0.10 9 8 -0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 0.10 10 6 -0.01 0.06 0.02 -0.04 0.16 0.07 -0.10 -0.04 -0.04 11 6 -0.28 0.09 -0.24 -0.05 0.03 0.15 -0.18 -0.02 -0.08 12 6 -0.28 -0.09 -0.24 0.05 0.03 -0.15 0.18 -0.02 0.08 13 6 -0.01 -0.06 0.02 0.04 0.16 -0.07 0.10 -0.04 0.04 14 1 -0.16 -0.07 -0.14 0.12 0.03 -0.23 0.32 0.00 0.14 15 1 -0.16 0.07 -0.14 -0.12 0.03 0.23 -0.32 0.00 -0.14 16 6 -0.01 0.00 -0.01 -0.01 -0.11 -0.12 0.04 -0.12 -0.03 17 6 -0.01 0.00 -0.01 0.01 -0.11 0.12 -0.04 -0.12 0.03 18 1 0.13 0.01 -0.02 0.08 -0.27 0.18 0.07 -0.15 0.03 19 1 -0.10 -0.02 0.17 -0.02 -0.04 0.25 -0.11 -0.16 0.17 20 1 0.23 -0.01 0.12 -0.09 0.27 0.11 -0.19 -0.01 -0.08 21 1 0.23 0.01 0.12 0.09 0.27 -0.11 0.19 -0.01 0.08 22 1 0.13 -0.01 -0.02 -0.08 -0.27 -0.18 -0.07 -0.15 -0.03 23 1 -0.10 0.02 0.17 0.02 -0.04 -0.25 0.11 -0.16 -0.17 4 5 6 A A A Frequencies -- 126.1251 164.5944 175.5146 Red. masses -- 6.9818 4.9146 15.1631 Frc consts -- 0.0654 0.0784 0.2752 IR Inten -- 4.0279 0.0020 2.3998 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 2 8 0.20 0.00 0.08 0.00 0.07 0.00 0.53 0.00 0.55 3 6 0.12 -0.01 0.01 0.04 0.07 -0.02 0.08 0.02 0.06 4 6 -0.03 0.00 -0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 5 6 -0.03 0.00 -0.17 0.05 0.10 0.08 0.00 0.00 -0.03 6 1 -0.06 -0.01 -0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 7 1 -0.06 0.01 -0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 8 8 0.21 0.01 0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 9 8 0.21 -0.01 0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 10 6 -0.26 0.00 -0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 11 6 -0.14 0.00 -0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 12 6 -0.14 0.00 -0.05 -0.23 -0.13 -0.12 -0.01 0.00 0.00 13 6 -0.26 0.00 -0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 14 1 -0.15 -0.01 -0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 15 1 -0.15 0.01 -0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 16 6 -0.04 0.00 0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 17 6 -0.04 0.00 0.06 0.14 -0.05 0.08 0.00 0.00 0.02 18 1 0.06 0.00 0.06 0.23 -0.18 0.13 0.02 0.00 0.02 19 1 -0.09 0.00 0.17 0.19 0.16 0.15 -0.01 0.00 0.04 20 1 -0.36 0.00 -0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 21 1 -0.36 0.00 -0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 22 1 0.06 0.00 0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 23 1 -0.09 0.00 0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 7 8 9 A A A Frequencies -- 208.6545 242.2992 365.1695 Red. masses -- 1.9727 3.9024 3.2795 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0713 2.7883 0.1424 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.06 0.00 0.04 0.03 0.00 0.05 2 8 0.00 0.00 0.00 -0.07 0.00 0.02 -0.05 0.00 0.02 3 6 -0.02 -0.01 0.02 -0.06 0.00 0.04 0.03 0.00 0.05 4 6 0.02 -0.03 0.03 -0.03 -0.01 0.04 0.09 0.01 0.15 5 6 -0.02 -0.03 -0.03 -0.03 0.01 0.04 0.09 -0.01 0.15 6 1 -0.01 -0.04 0.02 -0.07 0.01 0.00 0.11 0.00 0.18 7 1 0.01 -0.04 -0.02 -0.07 -0.01 0.00 0.11 0.00 0.18 8 8 0.05 0.00 0.00 -0.10 -0.02 0.06 0.04 0.02 -0.06 9 8 -0.05 0.00 0.00 -0.10 0.02 0.06 0.04 -0.02 -0.06 10 6 -0.05 -0.04 -0.04 -0.07 0.00 -0.15 -0.17 0.00 -0.06 11 6 -0.05 0.02 -0.07 0.08 0.01 -0.10 0.10 -0.02 0.05 12 6 0.05 0.02 0.07 0.08 -0.01 -0.10 0.10 0.02 0.05 13 6 0.05 -0.04 0.04 -0.07 0.00 -0.15 -0.17 0.00 -0.06 14 1 0.03 0.02 0.13 0.10 0.00 -0.12 0.17 0.03 0.08 15 1 -0.03 0.02 -0.13 0.10 0.00 -0.12 0.17 -0.03 0.08 16 6 -0.09 0.05 -0.11 0.23 0.00 0.08 -0.03 0.00 -0.11 17 6 0.09 0.05 0.11 0.23 0.00 0.08 -0.03 0.00 -0.11 18 1 0.40 -0.09 0.14 0.40 0.00 0.06 -0.23 0.00 -0.09 19 1 0.03 0.22 0.42 0.15 -0.02 0.25 0.04 -0.01 -0.31 20 1 -0.11 -0.05 -0.08 -0.20 0.00 -0.23 -0.36 -0.01 -0.19 21 1 0.11 -0.05 0.08 -0.20 0.00 -0.23 -0.36 0.01 -0.19 22 1 -0.40 -0.09 -0.14 0.40 0.00 0.06 -0.23 0.00 -0.09 23 1 -0.03 0.22 -0.42 0.15 0.02 0.25 0.04 0.01 -0.31 10 11 12 A A A Frequencies -- 409.0717 414.8435 537.5111 Red. masses -- 9.1870 6.2808 4.5673 Frc consts -- 0.9058 0.6368 0.7775 IR Inten -- 7.9886 1.1003 0.4749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.09 -0.12 0.07 -0.13 -0.01 -0.02 0.00 2 8 -0.20 0.00 0.24 0.00 0.06 0.00 0.00 -0.03 0.00 3 6 -0.08 -0.02 0.09 0.12 0.07 0.13 0.01 -0.02 0.00 4 6 -0.18 0.02 0.07 0.25 -0.03 0.29 0.02 0.02 -0.01 5 6 -0.18 -0.02 0.07 -0.25 -0.03 -0.29 -0.02 0.02 0.01 6 1 -0.26 -0.01 0.06 0.20 -0.14 0.36 0.04 0.04 -0.02 7 1 -0.26 0.01 0.06 -0.20 -0.14 -0.36 -0.04 0.04 0.02 8 8 0.25 0.22 -0.24 -0.03 0.06 0.14 0.03 0.00 -0.02 9 8 0.25 -0.22 -0.24 0.03 0.06 -0.14 -0.03 0.00 0.02 10 6 0.06 0.00 -0.02 0.11 -0.02 0.03 -0.06 0.16 -0.20 11 6 -0.05 0.00 -0.06 0.02 -0.02 -0.03 0.13 0.03 -0.08 12 6 -0.05 0.00 -0.06 -0.02 -0.02 0.03 -0.13 0.03 0.08 13 6 0.06 0.00 -0.02 -0.11 -0.02 -0.03 0.06 0.16 0.20 14 1 -0.12 -0.02 -0.11 -0.04 -0.03 -0.04 0.05 0.05 -0.08 15 1 -0.12 0.02 -0.11 0.04 -0.03 0.04 -0.05 0.05 0.08 16 6 0.05 0.00 0.07 -0.04 -0.08 0.02 -0.15 -0.16 0.11 17 6 0.05 0.00 0.07 0.04 -0.08 -0.02 0.15 -0.16 -0.11 18 1 0.20 0.00 0.05 0.02 -0.06 -0.03 0.11 -0.10 -0.13 19 1 -0.02 0.00 0.23 0.04 -0.07 -0.03 0.21 -0.10 -0.18 20 1 0.10 0.02 0.01 0.23 -0.07 0.07 -0.23 0.06 -0.38 21 1 0.10 -0.02 0.01 -0.23 -0.07 -0.07 0.23 0.06 0.38 22 1 0.20 0.00 0.05 -0.02 -0.06 0.03 -0.11 -0.10 0.13 23 1 -0.02 0.00 0.23 -0.04 -0.07 0.03 -0.21 -0.10 0.18 13 14 15 A A A Frequencies -- 552.2551 593.1879 600.6026 Red. masses -- 3.0970 6.0096 4.7770 Frc consts -- 0.5565 1.2459 1.0153 IR Inten -- 0.4115 0.1647 5.8907 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 2 8 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 3 6 -0.01 -0.03 -0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 4 6 0.02 0.04 -0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 5 6 -0.02 0.04 0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 6 1 0.00 0.15 -0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 7 1 0.00 0.15 0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 8 8 0.04 0.00 -0.05 -0.01 0.09 0.02 0.15 0.06 -0.10 9 8 -0.04 0.00 0.05 -0.01 -0.09 0.02 -0.15 0.06 0.10 10 6 0.23 0.04 0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 11 6 -0.07 0.05 -0.10 0.02 0.31 0.01 0.01 -0.02 0.06 12 6 0.07 0.05 0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 13 6 -0.23 0.04 -0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 14 1 0.05 0.04 -0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 15 1 -0.05 0.04 0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 16 6 -0.02 -0.08 0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 17 6 0.02 -0.08 -0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 18 1 0.21 -0.09 -0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 19 1 -0.06 -0.06 0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 20 1 0.48 -0.04 0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 21 1 -0.48 -0.04 -0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 22 1 -0.21 -0.09 0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 23 1 0.06 -0.06 -0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 16 17 18 A A A Frequencies -- 625.2163 717.7903 730.7658 Red. masses -- 9.3280 8.0405 4.0960 Frc consts -- 2.1483 2.4408 1.2887 IR Inten -- 3.6264 22.4848 17.4348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.33 -0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 2 8 0.22 0.00 -0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 3 6 -0.04 -0.33 -0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 4 6 0.01 -0.05 0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 5 6 0.01 0.05 0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 6 1 0.26 0.22 -0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 7 1 0.26 -0.22 -0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 8 8 -0.10 0.35 0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 9 8 -0.10 -0.35 0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 10 6 0.02 0.00 -0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 11 6 0.02 -0.14 0.01 0.02 0.00 0.02 0.00 0.00 0.00 12 6 0.02 0.14 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 13 6 0.02 0.00 -0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 14 1 0.11 0.16 0.09 0.12 0.03 0.11 0.15 0.03 0.09 15 1 0.11 -0.16 0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 16 6 -0.05 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 17 6 -0.05 -0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.00 18 1 0.00 0.03 0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 19 1 -0.02 0.04 0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 20 1 0.06 0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.12 21 1 0.06 -0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.12 22 1 0.00 -0.03 0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 23 1 -0.02 -0.04 0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 19 20 21 A A A Frequencies -- 746.9004 759.7892 814.3291 Red. masses -- 1.2792 8.4083 1.2311 Frc consts -- 0.4205 2.8599 0.4810 IR Inten -- 15.5279 1.8859 30.7755 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.38 0.05 0.32 0.02 0.01 0.02 2 8 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 3 6 0.04 -0.02 0.04 -0.38 0.05 -0.32 0.02 -0.01 0.02 4 6 -0.01 0.02 0.00 0.13 0.05 0.21 -0.02 0.02 -0.01 5 6 -0.01 -0.02 0.00 -0.13 0.05 -0.21 -0.02 -0.02 -0.01 6 1 0.14 -0.01 0.11 0.28 0.11 0.23 0.34 -0.10 0.28 7 1 0.14 0.01 0.11 -0.28 0.11 -0.23 0.34 0.10 0.28 8 8 -0.02 0.01 -0.01 -0.08 -0.06 -0.09 -0.01 0.00 0.00 9 8 -0.02 -0.01 -0.01 0.08 -0.06 0.09 -0.01 0.00 0.00 10 6 0.06 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 -0.01 11 6 -0.01 0.03 0.00 0.02 0.00 0.02 0.01 0.05 -0.01 12 6 -0.01 -0.03 0.00 -0.02 0.00 -0.02 0.01 -0.05 -0.01 13 6 0.06 0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 -0.01 14 1 -0.40 -0.11 -0.25 0.00 0.00 0.01 0.10 -0.04 0.02 15 1 -0.40 0.11 -0.25 0.00 0.00 -0.01 0.10 0.04 0.02 16 6 -0.01 0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 -0.04 17 6 -0.01 -0.02 0.00 0.04 0.00 0.00 -0.05 0.03 -0.04 18 1 -0.03 -0.01 0.00 -0.06 0.01 0.00 0.27 -0.20 0.02 19 1 0.01 -0.01 -0.02 0.08 0.01 -0.10 -0.11 0.21 0.29 20 1 -0.41 0.06 -0.23 -0.07 0.00 -0.01 0.13 -0.08 0.03 21 1 -0.41 -0.06 -0.23 0.07 0.00 0.01 0.13 0.08 0.03 22 1 -0.03 0.01 0.00 0.06 0.01 0.00 0.27 0.20 0.02 23 1 0.01 0.01 -0.02 -0.08 0.01 0.10 -0.11 -0.21 0.29 22 23 24 A A A Frequencies -- 838.6161 847.1761 863.6642 Red. masses -- 2.7120 1.5547 1.3083 Frc consts -- 1.1237 0.6574 0.5750 IR Inten -- 0.6708 0.5542 20.6547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 2 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.03 4 6 0.01 0.00 0.00 0.01 0.03 0.02 0.02 -0.01 0.03 5 6 0.01 0.00 0.00 -0.01 0.03 -0.02 0.02 0.01 0.03 6 1 -0.08 0.04 -0.08 0.00 0.04 0.00 -0.34 0.13 -0.27 7 1 -0.08 -0.04 -0.08 0.00 0.04 0.00 -0.34 -0.13 -0.27 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.04 -0.01 0.07 -0.05 0.04 -0.09 0.04 0.01 0.01 11 6 -0.05 -0.11 0.05 -0.02 -0.07 -0.02 0.05 0.02 0.01 12 6 -0.05 0.11 0.05 0.02 -0.07 0.02 0.05 -0.02 0.01 13 6 -0.04 0.01 0.07 0.05 0.04 0.09 0.04 -0.01 0.01 14 1 -0.26 0.09 0.12 -0.46 -0.16 -0.33 0.14 -0.01 0.03 15 1 -0.26 -0.09 0.12 0.46 -0.16 0.33 0.14 0.01 0.03 16 6 0.08 0.16 -0.14 0.07 0.02 0.00 -0.07 -0.03 -0.01 17 6 0.08 -0.16 -0.14 -0.07 0.02 0.00 -0.07 0.03 -0.01 18 1 0.32 -0.40 -0.07 0.11 0.01 -0.01 0.14 -0.17 0.06 19 1 0.06 0.09 0.14 -0.14 0.02 0.16 -0.07 0.25 0.20 20 1 -0.05 0.04 0.10 0.26 -0.02 0.06 -0.27 0.03 -0.17 21 1 -0.05 -0.04 0.10 -0.26 -0.02 -0.06 -0.27 -0.03 -0.17 22 1 0.32 0.40 -0.07 -0.11 0.01 0.01 0.14 0.17 0.06 23 1 0.06 -0.09 0.14 0.14 0.02 -0.16 -0.07 -0.25 0.20 25 26 27 A A A Frequencies -- 893.8652 902.5107 915.5103 Red. masses -- 8.3372 3.5690 2.5876 Frc consts -- 3.9248 1.7128 1.2778 IR Inten -- 4.6029 135.6947 13.2509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 2 8 0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 3 6 0.01 0.08 -0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 4 6 -0.31 0.04 0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 5 6 -0.31 -0.04 0.28 0.01 0.02 0.03 -0.06 0.01 0.01 6 1 -0.29 0.15 0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 7 1 -0.29 -0.15 0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 8 8 0.07 -0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 9 8 0.07 0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 10 6 -0.03 -0.01 -0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 11 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 12 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 13 6 -0.03 0.01 -0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 14 1 -0.06 -0.01 -0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 15 1 -0.06 0.01 -0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 16 6 0.03 0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 17 6 0.03 -0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 18 1 0.01 0.02 -0.01 -0.01 -0.12 0.06 0.13 0.21 -0.14 19 1 0.00 -0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 20 1 0.17 -0.04 0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 21 1 0.17 0.04 0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 22 1 0.01 -0.02 -0.01 0.01 -0.12 -0.06 -0.13 0.21 0.14 23 1 0.00 0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 28 29 30 A A A Frequencies -- 939.0482 983.4832 988.9742 Red. masses -- 1.4663 1.7899 1.2804 Frc consts -- 0.7618 1.0200 0.7379 IR Inten -- 0.3024 5.7627 4.2267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 3 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.07 0.01 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 5 6 0.07 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.01 6 1 0.39 -0.19 0.38 -0.10 0.06 -0.09 0.03 -0.18 0.14 7 1 -0.39 -0.19 -0.38 0.10 0.06 0.09 0.03 0.18 0.14 8 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.03 0.00 0.13 0.04 -0.02 0.05 0.03 0.00 11 6 -0.03 -0.08 0.01 0.00 -0.09 0.00 -0.07 0.02 -0.01 12 6 0.03 -0.08 -0.01 0.00 -0.09 0.00 -0.07 -0.02 -0.01 13 6 -0.01 0.03 0.00 -0.13 0.04 0.02 0.05 -0.03 0.00 14 1 0.24 -0.05 0.01 0.05 -0.08 -0.03 0.35 0.07 0.41 15 1 -0.24 -0.05 -0.01 -0.05 -0.08 0.03 0.35 -0.07 0.41 16 6 -0.02 0.03 0.05 0.07 0.04 -0.02 0.02 0.04 0.00 17 6 0.02 0.03 -0.05 -0.07 0.04 0.02 0.02 -0.04 0.00 18 1 0.20 0.12 -0.10 0.04 0.04 0.01 -0.01 0.01 -0.02 19 1 0.01 0.11 0.04 -0.09 0.07 0.08 -0.04 -0.17 0.01 20 1 0.04 0.09 0.06 -0.51 0.12 -0.37 -0.27 0.11 -0.16 21 1 -0.04 0.09 -0.06 0.51 0.12 0.37 -0.27 -0.11 -0.16 22 1 -0.20 0.12 0.10 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 23 1 -0.01 0.11 -0.04 0.09 0.07 -0.08 -0.04 0.17 0.01 31 32 33 A A A Frequencies -- 1024.4404 1029.0546 1053.0589 Red. masses -- 1.6594 2.6738 1.8133 Frc consts -- 1.0260 1.6682 1.1847 IR Inten -- 1.7100 2.4768 7.7529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 2 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 4 6 -0.03 0.01 -0.01 0.01 0.02 0.01 0.01 0.00 0.04 5 6 0.03 0.01 0.01 0.01 -0.02 0.01 -0.01 0.00 -0.04 6 1 0.10 -0.05 0.11 -0.01 0.15 -0.11 -0.26 0.02 -0.10 7 1 -0.10 -0.05 -0.11 -0.01 -0.15 -0.11 0.26 0.02 0.10 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.05 0.10 0.01 0.10 -0.13 -0.05 0.00 0.03 11 6 -0.04 0.07 -0.02 0.05 0.13 0.04 0.08 0.02 0.05 12 6 0.04 0.07 0.02 0.05 -0.13 0.04 -0.08 0.02 -0.05 13 6 0.00 -0.05 -0.10 0.01 -0.10 -0.13 0.05 0.00 -0.03 14 1 -0.44 -0.02 -0.26 -0.25 -0.17 0.24 0.20 0.07 0.16 15 1 0.44 -0.02 0.26 -0.25 0.17 0.24 -0.20 0.07 -0.16 16 6 -0.04 -0.03 0.08 -0.04 0.15 0.05 0.07 -0.01 0.13 17 6 0.04 -0.03 -0.08 -0.04 -0.15 0.05 -0.07 -0.01 -0.13 18 1 0.16 -0.02 -0.10 -0.21 -0.31 0.13 0.35 -0.13 -0.11 19 1 -0.02 -0.03 0.07 -0.04 -0.17 0.03 -0.22 0.07 0.32 20 1 -0.37 0.05 -0.07 0.23 0.06 -0.04 0.02 -0.01 0.07 21 1 0.37 0.05 0.07 0.23 -0.06 -0.04 -0.02 -0.01 -0.07 22 1 -0.16 -0.02 0.10 -0.21 0.31 0.13 -0.35 -0.13 0.11 23 1 0.02 -0.03 -0.07 -0.04 0.17 0.03 0.22 0.07 -0.32 34 35 36 A A A Frequencies -- 1063.0496 1084.0629 1114.5670 Red. masses -- 1.2493 2.4701 1.7506 Frc consts -- 0.8318 1.7103 1.2813 IR Inten -- 6.4611 35.3778 0.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 2 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 4 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 5 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 6 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 0.02 -0.01 7 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 -0.02 -0.01 8 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 9 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 10 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.10 -0.05 11 6 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.04 0.01 0.07 12 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.07 13 6 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 -0.10 -0.05 14 1 0.12 0.03 0.08 0.05 0.02 0.04 -0.26 -0.03 0.24 15 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 -0.26 0.03 0.24 16 6 0.01 -0.01 -0.01 0.04 0.00 0.03 0.04 -0.11 -0.03 17 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 0.04 0.11 -0.03 18 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 0.11 0.16 -0.05 19 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 0.10 0.26 -0.06 20 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 -0.03 0.44 0.14 21 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.44 0.14 22 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 0.11 -0.16 -0.05 23 1 -0.03 0.08 0.01 0.07 0.02 -0.08 0.10 -0.26 -0.06 37 38 39 A A A Frequencies -- 1187.0507 1192.3892 1236.3902 Red. masses -- 1.1897 1.0423 1.1242 Frc consts -- 0.9877 0.8731 1.0125 IR Inten -- 1.0503 2.0905 19.0287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 6 1 -0.03 0.01 -0.03 0.06 0.02 0.01 0.08 0.04 0.00 7 1 0.03 0.01 0.03 0.06 -0.02 0.01 0.08 -0.04 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 -0.03 -0.01 0.02 0.01 0.01 -0.02 0.00 11 6 -0.03 0.04 0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.03 12 6 0.03 0.04 -0.06 0.00 0.00 -0.02 -0.04 0.01 -0.03 13 6 -0.01 -0.04 0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 14 1 0.28 0.05 -0.47 0.25 0.02 -0.32 0.02 0.03 0.12 15 1 -0.28 0.05 0.47 0.25 -0.02 -0.32 0.02 -0.03 0.12 16 6 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.04 17 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.02 0.00 0.04 18 1 0.03 0.05 -0.03 -0.15 -0.27 0.12 -0.18 -0.23 0.14 19 1 0.04 0.11 -0.01 0.03 0.00 -0.03 0.29 0.43 -0.24 20 1 0.07 -0.36 -0.21 -0.08 0.41 0.23 0.02 -0.18 -0.10 21 1 -0.07 -0.36 0.21 -0.08 -0.41 0.23 0.02 0.18 -0.10 22 1 -0.03 0.05 0.03 -0.15 0.27 0.12 -0.18 0.23 0.14 23 1 -0.04 0.11 0.01 0.03 0.00 -0.03 0.29 -0.43 -0.24 40 41 42 A A A Frequencies -- 1266.9478 1291.2356 1318.7932 Red. masses -- 7.5872 1.0895 1.9932 Frc consts -- 7.1754 1.0703 2.0425 IR Inten -- 254.4408 1.4095 3.5679 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 2 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 0.02 4 6 -0.14 -0.07 0.10 0.00 0.00 0.01 -0.02 -0.04 -0.01 5 6 -0.14 0.07 0.10 0.00 0.00 -0.01 -0.02 0.04 -0.01 6 1 -0.20 -0.24 0.22 0.00 0.04 -0.03 0.13 0.06 -0.02 7 1 -0.20 0.24 0.22 0.00 0.04 0.03 0.13 -0.06 -0.02 8 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 9 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.03 0.06 0.06 11 6 0.01 -0.01 -0.03 0.02 0.00 0.02 0.07 0.02 -0.08 12 6 0.01 0.01 -0.03 -0.02 0.00 -0.02 0.07 -0.02 -0.08 13 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.06 0.06 14 1 -0.03 0.01 0.08 0.03 0.01 -0.02 0.04 -0.01 0.03 15 1 -0.03 -0.01 0.08 -0.03 0.01 0.02 0.04 0.01 0.03 16 6 0.00 0.01 0.02 -0.04 0.01 -0.04 -0.06 0.13 0.04 17 6 0.00 -0.01 0.02 0.04 0.01 0.04 -0.06 -0.12 0.04 18 1 -0.03 -0.02 0.03 0.11 0.42 -0.13 0.24 0.42 -0.19 19 1 0.11 0.18 -0.09 -0.18 -0.49 0.13 0.16 0.29 -0.13 20 1 0.02 -0.09 -0.04 -0.01 -0.03 -0.02 -0.05 0.15 0.12 21 1 0.02 0.09 -0.04 0.01 -0.03 0.02 -0.05 -0.15 0.12 22 1 -0.03 0.02 0.03 -0.11 0.42 0.13 0.24 -0.42 -0.19 23 1 0.11 -0.18 -0.09 0.18 -0.49 -0.13 0.16 -0.29 -0.13 43 44 45 A A A Frequencies -- 1340.4163 1371.6086 1407.2590 Red. masses -- 1.8406 1.3196 1.5852 Frc consts -- 1.9484 1.4627 1.8496 IR Inten -- 0.5782 0.4871 2.6861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 5 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 6 1 0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 -0.03 0.01 7 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 -0.03 -0.01 8 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.06 0.01 11 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.07 -0.04 0.08 12 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.07 -0.04 -0.08 13 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.06 -0.01 14 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 -0.18 -0.05 0.32 15 1 0.01 0.00 0.00 -0.18 -0.01 0.27 0.18 -0.05 -0.32 16 6 -0.01 0.01 0.01 -0.05 0.08 0.04 -0.07 0.05 0.06 17 6 0.01 0.01 -0.01 0.05 0.08 -0.04 0.07 0.05 -0.06 18 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 -0.12 -0.24 0.06 19 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 -0.08 -0.19 0.09 20 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 0.06 -0.39 -0.25 21 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 -0.06 -0.39 0.25 22 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 0.12 -0.24 -0.06 23 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 0.08 -0.19 -0.09 46 47 48 A A A Frequencies -- 1436.7447 1482.4260 1516.1311 Red. masses -- 3.0457 1.9540 1.1118 Frc consts -- 3.7043 2.5300 1.5058 IR Inten -- 26.2871 3.3206 3.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 5 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 6 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 -0.01 0.00 0.00 7 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 0.01 0.00 0.00 8 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 -0.01 0.01 0.03 11 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 -0.01 -0.02 12 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 -0.01 0.02 13 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 0.01 0.01 -0.03 14 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 0.02 -0.01 -0.03 15 1 0.22 0.03 -0.14 0.27 0.00 -0.46 -0.02 -0.01 0.03 16 6 0.00 0.07 0.00 0.01 0.04 -0.02 0.03 0.04 -0.03 17 6 0.00 -0.07 0.00 0.01 -0.04 -0.02 -0.03 0.04 0.03 18 1 0.09 0.22 -0.12 0.12 0.14 -0.10 0.44 -0.22 0.07 19 1 0.14 0.24 -0.06 0.08 0.10 -0.05 0.07 -0.23 -0.42 20 1 0.01 0.09 0.06 0.08 -0.21 -0.23 0.01 -0.07 -0.02 21 1 0.01 -0.09 0.06 0.08 0.21 -0.23 -0.01 -0.07 0.02 22 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 -0.44 -0.22 -0.07 23 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 -0.07 -0.23 0.42 49 50 51 A A A Frequencies -- 1535.5226 1558.3295 1589.4792 Red. masses -- 1.3480 2.6232 3.3589 Frc consts -- 1.8726 3.7531 4.9998 IR Inten -- 7.8793 3.2439 9.4561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 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 -0.01 0.00 0.00 0.00 4 6 0.00 0.05 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 5 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 6 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 7 1 -0.05 0.02 0.05 -0.03 0.03 0.10 -0.03 0.00 -0.02 8 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.08 0.03 -0.02 0.21 0.07 -0.08 0.11 0.20 11 6 0.01 -0.02 -0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 12 6 0.01 0.02 -0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 13 6 0.00 -0.08 0.03 -0.02 -0.21 0.07 0.08 0.11 -0.20 14 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 15 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 16 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 17 6 -0.04 0.04 0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 18 1 0.42 -0.23 0.08 -0.42 0.07 0.00 -0.25 0.02 0.04 19 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 20 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 -0.44 -0.11 21 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 -0.44 0.11 22 1 0.42 0.23 0.08 -0.42 -0.07 0.00 0.25 0.02 -0.04 23 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 0.04 0.08 -0.15 52 53 54 A A A Frequencies -- 1853.7397 1913.2433 3034.3336 Red. masses -- 12.7582 12.5313 1.0701 Frc consts -- 25.8307 27.0262 5.8051 IR Inten -- 569.9972 271.4901 16.8345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.50 0.15 -0.23 0.53 0.13 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 3 6 0.26 0.50 -0.15 -0.23 -0.53 0.13 0.00 0.00 0.00 4 6 -0.03 -0.05 0.03 0.04 0.05 -0.02 0.00 0.00 0.00 5 6 0.03 -0.05 -0.03 0.04 -0.05 -0.02 0.00 0.00 0.00 6 1 0.05 0.11 -0.04 -0.06 -0.12 0.03 0.00 0.00 0.00 7 1 -0.05 0.11 0.04 -0.06 0.12 0.03 0.00 0.00 0.00 8 8 0.14 -0.34 -0.08 0.13 -0.32 -0.07 0.00 0.00 0.00 9 8 -0.14 -0.34 0.08 0.13 0.32 -0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 0.01 0.00 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 -0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 15 1 0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 18 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 -0.18 19 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.59 -0.21 0.25 20 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 0.18 23 1 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.59 -0.21 -0.25 55 56 57 A A A Frequencies -- 3050.4987 3076.1749 3095.3971 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8472 6.1035 6.1964 IR Inten -- 35.8509 9.0480 30.9269 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 15 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 16 6 0.04 0.03 0.00 0.02 -0.01 0.06 0.02 -0.01 0.06 17 6 0.04 -0.03 0.00 -0.02 -0.01 -0.06 0.02 0.01 0.06 18 1 0.03 0.09 0.25 0.05 0.24 0.63 -0.05 -0.23 -0.61 19 1 -0.57 0.20 -0.25 0.16 -0.06 0.05 -0.23 0.09 -0.08 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 -0.09 0.25 -0.05 0.24 -0.63 -0.05 0.23 -0.61 23 1 -0.57 -0.20 -0.25 -0.16 -0.06 -0.05 -0.23 -0.09 -0.08 58 59 60 A A A Frequencies -- 3185.4510 3189.8907 3200.6553 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4927 6.5265 6.5930 IR Inten -- 1.6069 1.0657 10.2770 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 7 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 11 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 12 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 13 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 14 1 -0.08 0.53 -0.03 -0.10 0.64 -0.04 -0.07 0.45 -0.03 15 1 0.08 0.53 0.03 -0.10 -0.64 -0.04 0.07 0.45 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.21 -0.23 0.34 0.13 0.14 -0.20 0.25 0.26 -0.40 21 1 0.21 -0.23 -0.34 0.13 -0.14 -0.20 -0.25 0.26 0.40 22 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0743 3250.6829 3265.0538 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6698 6.7825 6.9024 IR Inten -- 5.6849 0.8533 0.6261 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 5 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 6 1 0.00 0.00 0.00 -0.25 0.42 0.51 -0.25 0.42 0.50 7 1 0.00 0.00 0.00 0.25 0.42 -0.51 -0.25 -0.42 0.50 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 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 0.04 -0.27 0.02 0.00 0.02 0.00 0.00 -0.01 0.00 15 1 0.04 0.27 0.02 0.00 0.02 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.30 0.32 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.30 -0.32 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 -- 1474.444072128.948592790.67441 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00000 Z 0.01721 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 0.04068 0.03104 Rotational constants (GHZ): 1.22401 0.84771 0.64670 1 imaginary frequencies ignored. Zero-point vibrational energy 475884.3 (Joules/Mol) 113.73908 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.87 170.27 181.47 236.81 252.53 (Kelvin) 300.21 348.61 525.40 588.56 596.87 773.36 794.57 853.46 864.13 899.55 1032.74 1051.41 1074.62 1093.17 1171.64 1206.58 1218.90 1242.62 1286.07 1298.51 1317.21 1351.08 1415.01 1422.91 1473.94 1480.58 1515.11 1529.49 1559.72 1603.61 1707.90 1715.58 1778.89 1822.85 1857.80 1897.45 1928.56 1973.44 2024.73 2067.15 2132.88 2181.37 2209.27 2242.09 2286.90 2667.11 2752.73 4365.72 4388.98 4425.92 4453.58 4583.15 4589.54 4605.02 4621.45 4677.00 4697.68 Zero-point correction= 0.181255 (Hartree/Particle) Thermal correction to Energy= 0.191609 Thermal correction to Enthalpy= 0.192553 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502142 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490844 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.236 40.809 99.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.953 Vibration 1 0.597 1.974 4.468 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.658 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187758D-66 -66.726402 -153.643219 Total V=0 0.441390D+17 16.644823 38.326120 Vib (Bot) 0.189751D-80 -80.721816 -185.868849 Vib (Bot) 1 0.346022D+01 0.539103 1.241331 Vib (Bot) 2 0.172750D+01 0.237418 0.546675 Vib (Bot) 3 0.161792D+01 0.208957 0.481142 Vib (Bot) 4 0.122651D+01 0.088670 0.204170 Vib (Bot) 5 0.114610D+01 0.059224 0.136369 Vib (Bot) 6 0.952403D+00 -0.021179 -0.048767 Vib (Bot) 7 0.808400D+00 -0.092374 -0.212699 Vib (Bot) 8 0.500197D+00 -0.300859 -0.692753 Vib (Bot) 9 0.432797D+00 -0.363716 -0.837487 Vib (Bot) 10 0.424929D+00 -0.371684 -0.855834 Vib (Bot) 11 0.295450D+00 -0.529516 -1.219256 Vib (Bot) 12 0.283551D+00 -0.547368 -1.260362 Vib (Bot) 13 0.253486D+00 -0.596046 -1.372446 Vib (Bot) 14 0.248463D+00 -0.604739 -1.392463 Vib (V=0) 0.446076D+03 2.649409 6.100490 Vib (V=0) 1 0.399615D+01 0.601642 1.385333 Vib (V=0) 2 0.229840D+01 0.361426 0.832215 Vib (V=0) 3 0.219342D+01 0.341122 0.785462 Vib (V=0) 4 0.182451D+01 0.261146 0.601310 Vib (V=0) 5 0.175042D+01 0.243143 0.559857 Vib (V=0) 6 0.157567D+01 0.197466 0.454682 Vib (V=0) 7 0.145053D+01 0.161527 0.371930 Vib (V=0) 8 0.120725D+01 0.081796 0.188342 Vib (V=0) 9 0.116130D+01 0.064943 0.149537 Vib (V=0) 10 0.115617D+01 0.063023 0.145116 Vib (V=0) 11 0.108077D+01 0.033732 0.077671 Vib (V=0) 12 0.107481D+01 0.031330 0.072140 Vib (V=0) 13 0.106058D+01 0.025545 0.058820 Vib (V=0) 14 0.105833D+01 0.024622 0.056693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105949D+07 6.025098 13.873300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004044 0.000036610 0.000023718 2 8 -0.000023812 0.000000077 0.000013986 3 6 0.000004233 -0.000036503 0.000023412 4 6 -0.000015707 0.000011879 -0.000008434 5 6 -0.000015394 -0.000011849 -0.000008297 6 1 -0.000001808 -0.000002020 0.000005383 7 1 -0.000001932 0.000001897 0.000005251 8 8 0.000009287 -0.000032050 0.000000926 9 8 0.000009236 0.000031963 0.000000964 10 6 0.000002693 -0.000008627 -0.000015780 11 6 0.000011719 -0.000002362 0.000016542 12 6 0.000011548 0.000002491 0.000016177 13 6 0.000002752 0.000008492 -0.000015402 14 1 -0.000000066 0.000001336 -0.000002848 15 1 -0.000000116 -0.000001319 -0.000002914 16 6 0.000010072 -0.000009632 -0.000012474 17 6 0.000009950 0.000009658 -0.000012562 18 1 -0.000008139 0.000008321 -0.000002087 19 1 -0.000007330 0.000000059 -0.000013556 20 1 0.000007152 -0.000001185 0.000001940 21 1 0.000007144 0.000001146 0.000001919 22 1 -0.000008143 -0.000008272 -0.000002224 23 1 -0.000007383 -0.000000112 -0.000013637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036610 RMS 0.000012531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034197 RMS 0.000004709 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 --- -0.02137 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00949 0.01010 0.01311 0.01412 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02540 0.02738 0.03208 0.03457 0.03837 Eigenvalues --- 0.03871 0.04082 0.04086 0.04335 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06173 0.06992 Eigenvalues --- 0.07068 0.08937 0.10739 0.11595 0.11921 Eigenvalues --- 0.12829 0.13180 0.14772 0.17183 0.21507 Eigenvalues --- 0.21663 0.23678 0.24208 0.25667 0.26974 Eigenvalues --- 0.29032 0.30252 0.30323 0.32817 0.33084 Eigenvalues --- 0.33521 0.33746 0.35319 0.35779 0.35903 Eigenvalues --- 0.35940 0.36070 0.36164 0.40438 0.41817 Eigenvalues --- 0.43686 0.90857 0.91758 Eigenvectors required to have negative eigenvalues: R9 R11 D54 D75 D20 1 0.52956 0.52955 -0.14366 0.14366 0.13916 D18 D65 D80 D57 D76 1 -0.13915 0.13630 -0.13630 -0.13132 0.13132 Angle between quadratic step and forces= 86.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005945 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 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R2 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R3 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R4 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R5 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R6 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R7 2.63419 -0.00001 0.00000 0.00005 0.00005 2.63424 R8 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R9 4.28698 0.00000 0.00000 -0.00044 -0.00044 4.28654 R10 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R11 4.28700 0.00000 0.00000 -0.00046 -0.00046 4.28654 R12 4.43675 0.00000 0.00000 -0.00019 -0.00019 4.43656 R13 4.43675 0.00000 0.00000 -0.00020 -0.00020 4.43656 R14 2.62905 -0.00001 0.00000 0.00003 0.00003 2.62908 R15 2.65146 0.00001 0.00000 -0.00004 -0.00004 2.65142 R16 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R17 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R18 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R19 2.62904 -0.00001 0.00000 0.00003 0.00003 2.62908 R20 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R21 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R22 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R23 2.94469 -0.00001 0.00000 -0.00007 -0.00007 2.94462 R24 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R25 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07495 R26 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R27 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07495 A1 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A2 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A3 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A4 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90737 A5 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A6 2.12561 0.00000 0.00000 -0.00002 -0.00002 2.12560 A7 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A8 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A9 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A10 1.70813 0.00000 0.00000 0.00008 0.00008 1.70821 A11 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A12 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A13 1.56652 0.00000 0.00000 0.00001 0.00001 1.56653 A14 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A15 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A16 1.70813 0.00000 0.00000 0.00008 0.00008 1.70821 A17 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A18 1.86996 0.00000 0.00000 0.00002 0.00002 1.86998 A19 1.56652 0.00000 0.00000 0.00001 0.00001 1.56653 A20 1.80168 0.00000 0.00000 -0.00001 -0.00001 1.80166 A21 1.80168 0.00000 0.00000 -0.00002 -0.00002 1.80166 A22 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A23 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A24 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A25 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A26 1.72159 0.00000 0.00000 0.00003 0.00003 1.72161 A27 1.64597 0.00000 0.00000 0.00006 0.00006 1.64603 A28 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A29 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08744 A30 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A31 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A32 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A33 1.64597 0.00000 0.00000 0.00006 0.00006 1.64603 A34 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A35 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08744 A36 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A37 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A38 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A39 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A40 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A41 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A42 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A43 1.94089 0.00000 0.00000 -0.00007 -0.00007 1.94082 A44 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A45 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A46 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A47 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A48 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A49 1.94089 0.00000 0.00000 -0.00007 -0.00007 1.94082 A50 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A51 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A52 1.75913 0.00000 0.00000 -0.00001 -0.00001 1.75912 A53 1.75912 0.00000 0.00000 0.00000 0.00000 1.75912 D1 -0.15994 0.00001 0.00000 0.00016 0.00016 -0.15978 D2 2.98940 0.00000 0.00000 0.00008 0.00008 2.98948 D3 0.09678 0.00000 0.00000 -0.00010 -0.00010 0.09669 D4 2.79996 0.00000 0.00000 -0.00020 -0.00020 2.79976 D5 -1.83749 0.00000 0.00000 -0.00015 -0.00015 -1.83764 D6 -3.05351 0.00000 0.00000 -0.00001 -0.00001 -3.05352 D7 -0.35033 0.00000 0.00000 -0.00011 -0.00011 -0.35044 D8 1.29541 0.00000 0.00000 -0.00006 -0.00006 1.29535 D9 0.15994 -0.00001 0.00000 -0.00016 -0.00016 0.15978 D10 -2.98940 0.00000 0.00000 -0.00008 -0.00008 -2.98948 D11 -0.09678 0.00000 0.00000 0.00010 0.00010 -0.09669 D12 -2.79995 0.00000 0.00000 0.00019 0.00019 -2.79976 D13 1.83749 0.00000 0.00000 0.00014 0.00014 1.83764 D14 3.05351 0.00000 0.00000 0.00001 0.00001 3.05352 D15 0.35034 0.00000 0.00000 0.00010 0.00010 0.35044 D16 -1.29540 0.00000 0.00000 0.00006 0.00006 -1.29534 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.66555 0.00000 0.00000 0.00012 0.00012 -2.66543 D19 1.82084 0.00000 0.00000 0.00010 0.00010 1.82093 D20 2.66554 0.00000 0.00000 -0.00011 -0.00011 2.66543 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 -1.79681 0.00000 0.00000 -0.00001 -0.00001 -1.79682 D23 -1.82084 0.00000 0.00000 -0.00009 -0.00009 -1.82093 D24 1.79680 0.00000 0.00000 0.00002 0.00002 1.79682 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.36978 0.00000 0.00000 -0.00015 -0.00015 -2.36993 D27 1.30096 0.00000 0.00000 -0.00004 -0.00004 1.30092 D28 -0.64270 0.00000 0.00000 -0.00006 -0.00006 -0.64276 D29 -0.95625 0.00000 0.00000 -0.00002 -0.00002 -0.95627 D30 1.16137 0.00000 0.00000 -0.00002 -0.00002 1.16135 D31 -3.06624 0.00000 0.00000 -0.00002 -0.00002 -3.06626 D32 0.98308 0.00000 0.00000 0.00002 0.00002 0.98309 D33 3.10070 0.00000 0.00000 0.00001 0.00001 3.10071 D34 -1.12691 0.00000 0.00000 0.00002 0.00002 -1.12690 D35 -3.05584 0.00000 0.00000 0.00001 0.00001 -3.05583 D36 -0.93821 0.00000 0.00000 0.00000 0.00000 -0.93821 D37 1.11736 0.00000 0.00000 0.00001 0.00001 1.11737 D38 2.36977 0.00000 0.00000 0.00016 0.00016 2.36993 D39 -1.30096 0.00000 0.00000 0.00004 0.00004 -1.30092 D40 0.64269 0.00000 0.00000 0.00006 0.00006 0.64276 D41 0.95626 0.00000 0.00000 0.00001 0.00001 0.95627 D42 -1.16137 0.00000 0.00000 0.00002 0.00002 -1.16135 D43 3.06625 0.00000 0.00000 0.00001 0.00001 3.06626 D44 -0.98307 0.00000 0.00000 -0.00002 -0.00002 -0.98309 D45 -3.10070 0.00000 0.00000 -0.00001 -0.00001 -3.10071 D46 1.12692 0.00000 0.00000 -0.00002 -0.00002 1.12690 D47 3.05584 0.00000 0.00000 -0.00001 -0.00001 3.05583 D48 0.93822 0.00000 0.00000 -0.00001 -0.00001 0.93821 D49 -1.11735 0.00000 0.00000 -0.00001 -0.00001 -1.11737 D50 0.32062 0.00000 0.00000 0.00007 0.00007 0.32069 D51 -0.32061 0.00000 0.00000 -0.00008 -0.00008 -0.32069 D52 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D53 -2.96657 0.00000 0.00000 -0.00002 -0.00002 -2.96659 D54 0.61770 0.00000 0.00000 0.00006 0.00006 0.61776 D55 1.75662 0.00000 0.00000 0.00002 0.00002 1.75664 D56 -0.07862 0.00000 0.00000 -0.00001 -0.00001 -0.07862 D57 -2.77753 0.00000 0.00000 0.00007 0.00007 -2.77746 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.88877 0.00000 0.00000 0.00001 0.00001 2.88878 D60 -2.88878 0.00000 0.00000 -0.00001 -0.00001 -2.88878 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.21092 0.00000 0.00000 -0.00005 -0.00005 1.21087 D63 -0.97392 0.00000 0.00000 0.00006 0.00006 -0.97386 D64 -2.97425 0.00000 0.00000 0.00003 0.00003 -2.97422 D65 -0.58471 0.00000 0.00000 -0.00007 -0.00007 -0.58477 D66 -2.76955 0.00001 0.00000 0.00004 0.00004 -2.76950 D67 1.51331 0.00000 0.00000 0.00001 0.00001 1.51332 D68 2.98947 0.00000 0.00000 0.00001 0.00001 2.98948 D69 0.80463 0.00000 0.00000 0.00012 0.00012 0.80475 D70 -1.19570 0.00000 0.00000 0.00009 0.00009 -1.19561 D71 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D72 -1.75662 0.00000 0.00000 -0.00001 -0.00001 -1.75664 D73 2.96657 0.00000 0.00000 0.00002 0.00002 2.96658 D74 0.07861 0.00000 0.00000 0.00001 0.00001 0.07862 D75 -0.61769 0.00000 0.00000 -0.00007 -0.00007 -0.61776 D76 2.77754 0.00000 0.00000 -0.00008 -0.00008 2.77746 D77 -1.21091 0.00000 0.00000 0.00004 0.00004 -1.21087 D78 0.97393 0.00000 0.00000 -0.00007 -0.00007 0.97386 D79 2.97426 0.00000 0.00000 -0.00004 -0.00004 2.97422 D80 0.58471 0.00000 0.00000 0.00006 0.00006 0.58477 D81 2.76955 -0.00001 0.00000 -0.00004 -0.00004 2.76950 D82 -1.51331 0.00000 0.00000 -0.00002 -0.00002 -1.51332 D83 -2.98946 0.00000 0.00000 -0.00002 -0.00002 -2.98948 D84 -0.80462 0.00000 0.00000 -0.00013 -0.00013 -0.80475 D85 1.19571 0.00000 0.00000 -0.00010 -0.00010 1.19561 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 2.17849 0.00000 0.00000 -0.00008 -0.00008 2.17841 D88 -2.07474 0.00000 0.00000 -0.00005 -0.00005 -2.07478 D89 -2.17850 0.00000 0.00000 0.00009 0.00009 -2.17841 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 2.02996 0.00000 0.00000 0.00004 0.00004 2.02999 D92 2.07473 0.00000 0.00000 0.00005 0.00005 2.07478 D93 -2.02996 0.00000 0.00000 -0.00003 -0.00003 -2.02999 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -0.62539 0.00000 0.00000 0.00014 0.00014 -0.62525 D96 1.57487 0.00000 0.00000 0.00007 0.00007 1.57494 D97 -2.64003 0.00000 0.00000 0.00012 0.00012 -2.63991 D98 0.62538 0.00000 0.00000 -0.00013 -0.00013 0.62525 D99 -1.57488 0.00000 0.00000 -0.00006 -0.00006 -1.57494 D100 2.64002 0.00000 0.00000 -0.00011 -0.00011 2.63991 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000245 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.910171D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4795 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4795 -DE/DX = 0.0 ! ! R6 R(3,9) 1.2018 -DE/DX = 0.0 ! ! R7 R(4,5) 1.394 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,11) 2.2686 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,12) 2.2686 -DE/DX = 0.0 ! ! R12 R(6,18) 2.3478 -DE/DX = 0.0 ! ! R13 R(7,22) 2.3478 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3912 -DE/DX = 0.0 ! ! R15 R(10,13) 1.4031 -DE/DX = 0.0 ! ! R16 R(10,20) 1.0867 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0875 -DE/DX = 0.0 ! ! R18 R(11,17) 1.5151 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3912 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0875 -DE/DX = 0.0 ! ! R21 R(12,16) 1.5151 -DE/DX = 0.0 ! ! R22 R(13,21) 1.0867 -DE/DX = 0.0 ! ! R23 R(16,17) 1.5583 -DE/DX = 0.0 ! ! R24 R(16,22) 1.0951 -DE/DX = 0.0 ! ! R25 R(16,23) 1.098 -DE/DX = 0.0 ! ! R26 R(17,18) 1.0951 -DE/DX = 0.0 ! ! R27 R(17,19) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4368 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7885 -DE/DX = 0.0 ! ! A3 A(5,1,8) 130.7729 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.2846 -DE/DX = 0.0 ! ! A5 A(2,3,4) 107.4368 -DE/DX = 0.0 ! ! A6 A(2,3,9) 121.7886 -DE/DX = 0.0 ! ! A7 A(4,3,9) 130.7728 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.4971 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.0211 -DE/DX = 0.0 ! ! A10 A(3,4,11) 97.8686 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.6736 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.1412 -DE/DX = 0.0 ! ! A13 A(6,4,11) 89.755 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.4971 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.0212 -DE/DX = 0.0 ! ! A16 A(1,5,12) 97.8685 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.6738 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.1409 -DE/DX = 0.0 ! ! A19 A(7,5,12) 89.7547 -DE/DX = 0.0 ! ! A20 A(4,6,18) 103.2285 -DE/DX = 0.0 ! ! A21 A(5,7,22) 103.2289 -DE/DX = 0.0 ! ! A22 A(11,10,13) 118.5093 -DE/DX = 0.0 ! ! A23 A(11,10,20) 120.0938 -DE/DX = 0.0 ! ! A24 A(13,10,20) 119.7778 -DE/DX = 0.0 ! ! A25 A(4,11,10) 98.986 -DE/DX = 0.0 ! ! A26 A(4,11,15) 98.6396 -DE/DX = 0.0 ! ! A27 A(4,11,17) 94.3071 -DE/DX = 0.0 ! ! A28 A(10,11,15) 118.9671 -DE/DX = 0.0 ! ! A29 A(10,11,17) 119.6025 -DE/DX = 0.0 ! ! A30 A(15,11,17) 116.6243 -DE/DX = 0.0 ! ! A31 A(5,12,13) 98.9858 -DE/DX = 0.0 ! ! A32 A(5,12,14) 98.6395 -DE/DX = 0.0 ! ! A33 A(5,12,16) 94.3069 -DE/DX = 0.0 ! ! A34 A(13,12,14) 118.9672 -DE/DX = 0.0 ! ! A35 A(13,12,16) 119.6025 -DE/DX = 0.0 ! ! A36 A(14,12,16) 116.6244 -DE/DX = 0.0 ! ! A37 A(10,13,12) 118.5093 -DE/DX = 0.0 ! ! A38 A(10,13,21) 119.7778 -DE/DX = 0.0 ! ! A39 A(12,13,21) 120.0939 -DE/DX = 0.0 ! ! A40 A(12,16,17) 112.773 -DE/DX = 0.0 ! ! A41 A(12,16,22) 110.5372 -DE/DX = 0.0 ! ! A42 A(12,16,23) 106.9942 -DE/DX = 0.0 ! ! A43 A(17,16,22) 111.2048 -DE/DX = 0.0 ! ! A44 A(17,16,23) 109.3003 -DE/DX = 0.0 ! ! A45 A(22,16,23) 105.6891 -DE/DX = 0.0 ! ! A46 A(11,17,16) 112.7729 -DE/DX = 0.0 ! ! A47 A(11,17,18) 110.5372 -DE/DX = 0.0 ! ! A48 A(11,17,19) 106.9943 -DE/DX = 0.0 ! ! A49 A(16,17,18) 111.2048 -DE/DX = 0.0 ! ! A50 A(16,17,19) 109.3003 -DE/DX = 0.0 ! ! A51 A(18,17,19) 105.6891 -DE/DX = 0.0 ! ! A52 A(6,18,17) 100.7905 -DE/DX = 0.0 ! ! A53 A(7,22,16) 100.7904 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -9.164 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 171.28 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 5.5452 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 160.426 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -105.2804 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) -174.9531 -DE/DX = 0.0 ! ! D7 D(8,1,5,7) -20.0724 -DE/DX = 0.0 ! ! D8 D(8,1,5,12) 74.2213 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 9.1641 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -171.28 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -5.5453 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -160.4255 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 105.2806 -DE/DX = 0.0 ! ! D14 D(9,3,4,5) 174.9531 -DE/DX = 0.0 ! ! D15 D(9,3,4,6) 20.073 -DE/DX = 0.0 ! ! D16 D(9,3,4,11) -74.221 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -152.7246 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 104.3262 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 152.7241 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) -0.0006 -DE/DX = 0.0 ! ! D22 D(6,4,5,12) -102.9497 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -104.3264 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 102.949 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,6,18) -135.7781 -DE/DX = 0.0 ! ! D27 D(5,4,6,18) 74.5397 -DE/DX = 0.0 ! ! D28 D(11,4,6,18) -36.8239 -DE/DX = 0.0 ! ! D29 D(3,4,11,10) -54.7893 -DE/DX = 0.0 ! ! D30 D(3,4,11,15) 66.5417 -DE/DX = 0.0 ! ! D31 D(3,4,11,17) -175.6828 -DE/DX = 0.0 ! ! D32 D(5,4,11,10) 56.3262 -DE/DX = 0.0 ! ! D33 D(5,4,11,15) 177.6571 -DE/DX = 0.0 ! ! D34 D(5,4,11,17) -64.5673 -DE/DX = 0.0 ! ! D35 D(6,4,11,10) -175.0866 -DE/DX = 0.0 ! ! D36 D(6,4,11,15) -53.7557 -DE/DX = 0.0 ! ! D37 D(6,4,11,17) 64.0199 -DE/DX = 0.0 ! ! D38 D(1,5,7,22) 135.7776 -DE/DX = 0.0 ! ! D39 D(4,5,7,22) -74.5395 -DE/DX = 0.0 ! ! D40 D(12,5,7,22) 36.8236 -DE/DX = 0.0 ! ! D41 D(1,5,12,13) 54.7895 -DE/DX = 0.0 ! ! D42 D(1,5,12,14) -66.5414 -DE/DX = 0.0 ! ! D43 D(1,5,12,16) 175.683 -DE/DX = 0.0 ! ! D44 D(4,5,12,13) -56.3259 -DE/DX = 0.0 ! ! D45 D(4,5,12,14) -177.6569 -DE/DX = 0.0 ! ! D46 D(4,5,12,16) 64.5675 -DE/DX = 0.0 ! ! D47 D(7,5,12,13) 175.0869 -DE/DX = 0.0 ! ! D48 D(7,5,12,14) 53.7559 -DE/DX = 0.0 ! ! D49 D(7,5,12,16) -64.0197 -DE/DX = 0.0 ! ! D50 D(4,6,18,17) 18.3701 -DE/DX = 0.0 ! ! D51 D(5,7,22,16) -18.3696 -DE/DX = 0.0 ! ! D52 D(13,10,11,4) -64.8205 -DE/DX = 0.0 ! ! D53 D(13,10,11,15) -169.9718 -DE/DX = 0.0 ! ! D54 D(13,10,11,17) 35.3915 -DE/DX = 0.0 ! ! D55 D(20,10,11,4) 100.6469 -DE/DX = 0.0 ! ! D56 D(20,10,11,15) -4.5043 -DE/DX = 0.0 ! ! D57 D(20,10,11,17) -159.141 -DE/DX = 0.0 ! ! D58 D(11,10,13,12) -0.0002 -DE/DX = 0.0 ! ! D59 D(11,10,13,21) 165.5146 -DE/DX = 0.0 ! ! D60 D(20,10,13,12) -165.5148 -DE/DX = 0.0 ! ! D61 D(20,10,13,21) 0.0 -DE/DX = 0.0 ! ! D62 D(4,11,17,16) 69.3804 -DE/DX = 0.0 ! ! D63 D(4,11,17,18) -55.8016 -DE/DX = 0.0 ! ! D64 D(4,11,17,19) -170.4121 -DE/DX = 0.0 ! ! D65 D(10,11,17,16) -33.5013 -DE/DX = 0.0 ! ! D66 D(10,11,17,18) -158.6833 -DE/DX = 0.0 ! ! D67 D(10,11,17,19) 86.7061 -DE/DX = 0.0 ! ! D68 D(15,11,17,16) 171.2841 -DE/DX = 0.0 ! ! D69 D(15,11,17,18) 46.1021 -DE/DX = 0.0 ! ! D70 D(15,11,17,19) -68.5085 -DE/DX = 0.0 ! ! D71 D(5,12,13,10) 64.8205 -DE/DX = 0.0 ! ! D72 D(5,12,13,21) -100.6472 -DE/DX = 0.0 ! ! D73 D(14,12,13,10) 169.9717 -DE/DX = 0.0 ! ! D74 D(14,12,13,21) 4.504 -DE/DX = 0.0 ! ! D75 D(16,12,13,10) -35.3912 -DE/DX = 0.0 ! ! D76 D(16,12,13,21) 159.1411 -DE/DX = 0.0 ! ! D77 D(5,12,16,17) -69.38 -DE/DX = 0.0 ! ! D78 D(5,12,16,22) 55.802 -DE/DX = 0.0 ! ! D79 D(5,12,16,23) 170.4125 -DE/DX = 0.0 ! ! D80 D(13,12,16,17) 33.5014 -DE/DX = 0.0 ! ! D81 D(13,12,16,22) 158.6834 -DE/DX = 0.0 ! ! D82 D(13,12,16,23) -86.7061 -DE/DX = 0.0 ! ! D83 D(14,12,16,17) -171.2836 -DE/DX = 0.0 ! ! D84 D(14,12,16,22) -46.1016 -DE/DX = 0.0 ! ! D85 D(14,12,16,23) 68.509 -DE/DX = 0.0 ! ! D86 D(12,16,17,11) -0.0001 -DE/DX = 0.0 ! ! D87 D(12,16,17,18) 124.8184 -DE/DX = 0.0 ! ! D88 D(12,16,17,19) -118.8737 -DE/DX = 0.0 ! ! D89 D(22,16,17,11) -124.8186 -DE/DX = 0.0 ! ! D90 D(22,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D91 D(22,16,17,19) 116.3079 -DE/DX = 0.0 ! ! D92 D(23,16,17,11) 118.8734 -DE/DX = 0.0 ! ! D93 D(23,16,17,18) -116.3081 -DE/DX = 0.0 ! ! D94 D(23,16,17,19) -0.0001 -DE/DX = 0.0 ! ! D95 D(12,16,22,7) -35.8322 -DE/DX = 0.0 ! ! D96 D(17,16,22,7) 90.2336 -DE/DX = 0.0 ! ! D97 D(23,16,22,7) -151.2626 -DE/DX = 0.0 ! ! D98 D(11,17,18,6) 35.8316 -DE/DX = 0.0 ! ! D99 D(16,17,18,6) -90.2342 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 31 minutes 26.2 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 14:47:14 2014.