Entering Link 1 = C:\G09W\l1.exe PID= 5048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Optfreq exo bond deriv am1.chk ------------------------------------------------------------------ # opt=(calcall,ts,modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------------- Opt exo ts am1 bond deriv ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36214 0.67789 -0.66442 C -1.30616 1.33793 0.07808 C -1.00595 0.76259 1.42812 C -1.00984 -0.76154 1.4298 C -1.30629 -1.3381 0.0794 C -2.36197 -0.67868 -0.66425 H -3.07264 1.27875 -1.24695 H -1.21351 2.43359 -0.00766 H -0.00983 1.14167 1.7844 H -0.01823 -1.145 1.79355 H -1.2135 -2.43382 -0.00529 H -3.0722 -1.27995 -1.24668 H -1.78656 -1.13419 2.15162 H -1.77625 1.14085 2.15378 C 1.44454 1.14178 -0.23034 C 0.2508 0.73521 -1.02311 C 0.25082 -0.73646 -1.02216 C 1.44534 -1.14179 -0.22993 H 0.04921 1.28844 -1.95001 H 0.04906 -1.29038 -1.94863 O 2.11902 0.00039 0.23859 O 1.93108 -2.21403 0.09516 O 1.92859 2.21452 0.09557 The following ModRedundant input section has been read: B 2 16 D B 5 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4498 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3566 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4979 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1029 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.0 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.4398 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5241 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1238 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1238 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.498 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1237 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1239 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4499 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.1029 calculate D2E/DX2 analytically ! ! R16 R(5,17) 2.0 calculate D2E/DX2 analytically ! ! R17 R(5,20) 2.4397 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0978 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.4617 calculate D2E/DX2 analytically ! ! R20 R(9,15) 2.4848 calculate D2E/DX2 analytically ! ! R21 R(10,18) 2.4973 calculate D2E/DX2 analytically ! ! R22 R(11,17) 2.4616 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4896 calculate D2E/DX2 analytically ! ! R24 R(15,21) 1.4063 calculate D2E/DX2 analytically ! ! R25 R(15,23) 1.2212 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4717 calculate D2E/DX2 analytically ! ! R27 R(16,19) 1.0981 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4896 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0981 calculate D2E/DX2 analytically ! ! R30 R(18,21) 1.4064 calculate D2E/DX2 analytically ! ! R31 R(18,22) 1.2212 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.071 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6008 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 123.194 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.6377 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.2702 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 98.5015 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 88.2622 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 115.7723 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 102.9716 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 129.0547 calculate D2E/DX2 analytically ! ! A11 A(8,2,19) 84.7711 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 112.617 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 109.5009 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 108.3787 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 109.8306 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.519 calculate D2E/DX2 analytically ! ! A17 A(9,3,14) 106.8169 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 112.6071 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 109.8374 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.5139 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 109.5799 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 108.3357 calculate D2E/DX2 analytically ! ! A23 A(10,4,13) 106.787 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 115.5568 calculate D2E/DX2 analytically ! ! A25 A(4,5,11) 115.7833 calculate D2E/DX2 analytically ! ! A26 A(4,5,17) 103.1005 calculate D2E/DX2 analytically ! ! A27 A(4,5,20) 129.1909 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 118.2747 calculate D2E/DX2 analytically ! ! A29 A(6,5,17) 98.4856 calculate D2E/DX2 analytically ! ! A30 A(6,5,20) 88.2376 calculate D2E/DX2 analytically ! ! A31 A(11,5,20) 84.7708 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 117.0615 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 123.1993 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 119.6077 calculate D2E/DX2 analytically ! ! A35 A(3,9,15) 105.1751 calculate D2E/DX2 analytically ! ! A36 A(4,10,18) 104.741 calculate D2E/DX2 analytically ! ! A37 A(9,15,16) 87.8484 calculate D2E/DX2 analytically ! ! A38 A(9,15,21) 90.591 calculate D2E/DX2 analytically ! ! A39 A(9,15,23) 90.8968 calculate D2E/DX2 analytically ! ! A40 A(16,15,21) 109.8955 calculate D2E/DX2 analytically ! ! A41 A(16,15,23) 134.3839 calculate D2E/DX2 analytically ! ! A42 A(21,15,23) 115.714 calculate D2E/DX2 analytically ! ! A43 A(2,16,15) 104.3938 calculate D2E/DX2 analytically ! ! A44 A(2,16,17) 107.5185 calculate D2E/DX2 analytically ! ! A45 A(8,16,15) 93.9482 calculate D2E/DX2 analytically ! ! A46 A(8,16,17) 133.6041 calculate D2E/DX2 analytically ! ! A47 A(8,16,19) 83.7658 calculate D2E/DX2 analytically ! ! A48 A(15,16,17) 105.8186 calculate D2E/DX2 analytically ! ! A49 A(15,16,19) 117.3129 calculate D2E/DX2 analytically ! ! A50 A(17,16,19) 120.2877 calculate D2E/DX2 analytically ! ! A51 A(5,17,16) 107.5275 calculate D2E/DX2 analytically ! ! A52 A(5,17,18) 104.451 calculate D2E/DX2 analytically ! ! A53 A(11,17,16) 133.6144 calculate D2E/DX2 analytically ! ! A54 A(11,17,18) 93.9969 calculate D2E/DX2 analytically ! ! A55 A(11,17,20) 83.7651 calculate D2E/DX2 analytically ! ! A56 A(16,17,18) 105.8113 calculate D2E/DX2 analytically ! ! A57 A(16,17,20) 120.2572 calculate D2E/DX2 analytically ! ! A58 A(18,17,20) 117.3093 calculate D2E/DX2 analytically ! ! A59 A(10,18,17) 87.783 calculate D2E/DX2 analytically ! ! A60 A(10,18,21) 90.6785 calculate D2E/DX2 analytically ! ! A61 A(10,18,22) 90.9331 calculate D2E/DX2 analytically ! ! A62 A(17,18,21) 109.8962 calculate D2E/DX2 analytically ! ! A63 A(17,18,22) 134.3851 calculate D2E/DX2 analytically ! ! A64 A(21,18,22) 115.7129 calculate D2E/DX2 analytically ! ! A65 A(15,21,18) 108.5623 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -43.6217 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 172.7017 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 65.2521 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,19) 89.5846 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 140.4534 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -3.2231 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,16) -110.6727 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,19) -86.3402 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,5) 0.0479 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,12) -175.7589 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,5) 175.8134 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,12) 0.0066 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 41.5366 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 164.0436 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,14) -79.7839 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -173.8659 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) -51.3589 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,14) 64.8136 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) -64.6534 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,9) 57.8536 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,14) 174.0261 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -68.7113 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,9) 53.7957 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,14) 169.9682 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) -170.121 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) -58.0272 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,15) -51.215 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,17) 60.8788 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.2857 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 122.7068 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -120.3185 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -122.0358 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.3853 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 117.36 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 120.9544 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.6244 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.3502 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,15) -39.6116 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,15) 84.5411 calculate D2E/DX2 analytically ! ! D40 D(14,3,9,15) -156.7706 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) -41.9578 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) 173.5416 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) 64.2558 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,20) 68.2785 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -164.5238 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 50.9756 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,17) -58.3102 calculate D2E/DX2 analytically ! ! D48 D(10,4,5,20) -54.2875 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,6) 79.3203 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,11) -65.1803 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,17) -174.4661 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,20) -170.4434 calculate D2E/DX2 analytically ! ! D53 D(3,4,10,18) -84.321 calculate D2E/DX2 analytically ! ! D54 D(5,4,10,18) 39.8774 calculate D2E/DX2 analytically ! ! D55 D(13,4,10,18) 157.0102 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,1) 43.679 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,12) -140.3564 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,1) -172.7426 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,12) 3.222 calculate D2E/DX2 analytically ! ! D60 D(17,5,6,1) -65.3088 calculate D2E/DX2 analytically ! ! D61 D(17,5,6,12) 110.6558 calculate D2E/DX2 analytically ! ! D62 D(20,5,6,1) -89.6397 calculate D2E/DX2 analytically ! ! D63 D(20,5,6,12) 86.3249 calculate D2E/DX2 analytically ! ! D64 D(4,5,17,16) -60.8372 calculate D2E/DX2 analytically ! ! D65 D(4,5,17,18) 51.2775 calculate D2E/DX2 analytically ! ! D66 D(6,5,17,16) 58.0152 calculate D2E/DX2 analytically ! ! D67 D(6,5,17,18) 170.13 calculate D2E/DX2 analytically ! ! D68 D(3,9,15,16) 4.6057 calculate D2E/DX2 analytically ! ! D69 D(3,9,15,21) -105.282 calculate D2E/DX2 analytically ! ! D70 D(3,9,15,23) 138.9889 calculate D2E/DX2 analytically ! ! D71 D(4,10,18,17) -4.8781 calculate D2E/DX2 analytically ! ! D72 D(4,10,18,21) 105.0071 calculate D2E/DX2 analytically ! ! D73 D(4,10,18,22) -139.2621 calculate D2E/DX2 analytically ! ! D74 D(9,15,16,2) 22.734 calculate D2E/DX2 analytically ! ! D75 D(9,15,16,8) 46.9913 calculate D2E/DX2 analytically ! ! D76 D(9,15,16,17) -90.5765 calculate D2E/DX2 analytically ! ! D77 D(9,15,16,19) 132.008 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,2) 112.5839 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,8) 136.8412 calculate D2E/DX2 analytically ! ! D80 D(21,15,16,17) -0.7266 calculate D2E/DX2 analytically ! ! D81 D(21,15,16,19) -138.1422 calculate D2E/DX2 analytically ! ! D82 D(23,15,16,2) -66.4149 calculate D2E/DX2 analytically ! ! D83 D(23,15,16,8) -42.1576 calculate D2E/DX2 analytically ! ! D84 D(23,15,16,17) -179.7254 calculate D2E/DX2 analytically ! ! D85 D(23,15,16,19) 42.8591 calculate D2E/DX2 analytically ! ! D86 D(9,15,21,18) 89.1795 calculate D2E/DX2 analytically ! ! D87 D(16,15,21,18) 1.2538 calculate D2E/DX2 analytically ! ! D88 D(23,15,21,18) -179.5404 calculate D2E/DX2 analytically ! ! D89 D(2,16,17,5) 0.0129 calculate D2E/DX2 analytically ! ! D90 D(2,16,17,11) 0.5325 calculate D2E/DX2 analytically ! ! D91 D(2,16,17,18) -111.1752 calculate D2E/DX2 analytically ! ! D92 D(2,16,17,20) 112.9983 calculate D2E/DX2 analytically ! ! D93 D(8,16,17,5) -0.498 calculate D2E/DX2 analytically ! ! D94 D(8,16,17,11) 0.0216 calculate D2E/DX2 analytically ! ! D95 D(8,16,17,18) -111.686 calculate D2E/DX2 analytically ! ! D96 D(8,16,17,20) 112.4874 calculate D2E/DX2 analytically ! ! D97 D(15,16,17,5) 111.1357 calculate D2E/DX2 analytically ! ! D98 D(15,16,17,11) 111.6553 calculate D2E/DX2 analytically ! ! D99 D(15,16,17,18) -0.0524 calculate D2E/DX2 analytically ! ! D100 D(15,16,17,20) -135.8789 calculate D2E/DX2 analytically ! ! D101 D(19,16,17,5) -112.9932 calculate D2E/DX2 analytically ! ! D102 D(19,16,17,11) -112.4737 calculate D2E/DX2 analytically ! ! D103 D(19,16,17,18) 135.8187 calculate D2E/DX2 analytically ! ! D104 D(19,16,17,20) -0.0079 calculate D2E/DX2 analytically ! ! D105 D(5,17,18,10) -22.6064 calculate D2E/DX2 analytically ! ! D106 D(5,17,18,21) -112.5257 calculate D2E/DX2 analytically ! ! D107 D(5,17,18,22) 66.5291 calculate D2E/DX2 analytically ! ! D108 D(11,17,18,10) -46.8654 calculate D2E/DX2 analytically ! ! D109 D(11,17,18,21) -136.7847 calculate D2E/DX2 analytically ! ! D110 D(11,17,18,22) 42.2701 calculate D2E/DX2 analytically ! ! D111 D(16,17,18,10) 90.7352 calculate D2E/DX2 analytically ! ! D112 D(16,17,18,21) 0.8159 calculate D2E/DX2 analytically ! ! D113 D(16,17,18,22) 179.8707 calculate D2E/DX2 analytically ! ! D114 D(20,17,18,10) -131.9061 calculate D2E/DX2 analytically ! ! D115 D(20,17,18,21) 138.1745 calculate D2E/DX2 analytically ! ! D116 D(20,17,18,22) -42.7706 calculate D2E/DX2 analytically ! ! D117 D(10,18,21,15) -89.1762 calculate D2E/DX2 analytically ! ! D118 D(17,18,21,15) -1.2884 calculate D2E/DX2 analytically ! ! D119 D(22,18,21,15) 179.4613 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362140 0.677887 -0.664416 2 6 0 -1.306158 1.337929 0.078082 3 6 0 -1.005947 0.762589 1.428125 4 6 0 -1.009840 -0.761541 1.429799 5 6 0 -1.306289 -1.338100 0.079399 6 6 0 -2.361969 -0.678684 -0.664250 7 1 0 -3.072636 1.278751 -1.246950 8 1 0 -1.213509 2.433588 -0.007656 9 1 0 -0.009832 1.141668 1.784400 10 1 0 -0.018227 -1.144998 1.793548 11 1 0 -1.213504 -2.433816 -0.005293 12 1 0 -3.072199 -1.279949 -1.246679 13 1 0 -1.786562 -1.134194 2.151617 14 1 0 -1.776253 1.140853 2.153777 15 6 0 1.444538 1.141785 -0.230337 16 6 0 0.250801 0.735214 -1.023106 17 6 0 0.250823 -0.736458 -1.022158 18 6 0 1.445342 -1.141793 -0.229928 19 1 0 0.049213 1.288437 -1.950007 20 1 0 0.049057 -1.290385 -1.948626 21 8 0 2.119020 0.000389 0.238593 22 8 0 1.931079 -2.214030 0.095161 23 8 0 1.928588 2.214525 0.095571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449847 0.000000 3 C 2.495027 1.497918 0.000000 4 C 2.878612 2.514501 1.524135 0.000000 5 C 2.394220 2.676029 2.514390 1.497959 0.000000 6 C 1.356571 2.394268 2.879947 2.494024 1.449932 7 H 1.097811 2.208995 3.419598 3.947519 3.424485 8 H 2.198448 1.102907 2.212868 3.509502 3.773833 9 H 3.427119 2.151860 1.123778 2.178981 3.276748 10 H 3.854664 3.281237 2.178994 1.123677 2.152835 11 H 3.381790 3.773804 3.509241 2.213023 1.102894 12 H 2.162484 3.424497 3.949168 3.418421 2.209140 13 H 3.397790 3.262166 2.174991 1.123917 2.136897 14 H 2.915444 2.137367 1.123844 2.175002 3.266361 15 C 3.859330 2.774873 2.983146 3.521742 3.716559 16 C 2.638069 2.000000 2.754759 3.137871 2.817566 17 C 2.992646 2.817410 3.135363 2.757171 2.000000 18 C 4.242280 3.716805 3.519180 2.987843 2.775913 19 H 2.800025 2.439800 3.577940 4.092321 3.585328 20 H 3.367070 3.584994 4.090254 3.579761 2.439698 21 O 4.621172 3.680573 3.429483 3.433551 3.680983 22 O 5.231814 4.805872 4.388983 3.541184 3.353812 23 O 4.620518 3.351463 3.534871 4.389930 4.804772 6 7 8 9 10 6 C 0.000000 7 H 2.162439 0.000000 8 H 3.381761 2.515125 0.000000 9 H 3.852546 4.311455 2.515822 0.000000 10 H 3.428024 4.944554 4.180827 2.286699 0.000000 11 H 2.198564 4.333733 4.867404 4.175633 2.515068 12 H 1.097802 2.558701 4.333620 4.942647 4.311373 13 H 2.909930 4.361944 4.209503 2.910526 1.804256 14 H 3.405150 3.642055 2.580627 1.804628 2.906121 15 C 4.241684 4.632184 2.963706 2.484825 3.386025 16 C 2.992399 3.375022 2.461669 2.848723 3.397221 17 C 2.637825 3.893197 3.636299 3.387044 2.857883 18 C 3.859886 5.225466 4.461192 3.374795 2.497298 19 H 3.366977 3.200051 2.584292 3.737757 4.465463 20 H 2.799437 4.103386 4.385135 4.455764 3.745601 21 O 4.621204 5.549265 4.133624 2.867760 2.880559 22 O 4.622148 6.248036 5.612429 4.228637 2.797703 23 O 5.230379 5.262155 3.151415 2.785793 4.237877 11 12 13 14 15 11 H 0.000000 12 H 2.515391 0.000000 13 H 2.582571 3.636279 0.000000 14 H 4.213849 4.370681 2.275071 0.000000 15 C 4.461026 5.224812 4.614519 4.007180 0.000000 16 C 3.636329 3.892711 4.210036 3.790260 1.489560 17 C 2.461564 3.374651 3.792358 4.209501 2.362145 18 C 2.964667 4.632607 4.014601 4.612071 2.283578 19 H 4.385378 4.102986 5.105148 4.493901 2.219393 20 H 2.584190 3.199231 4.495096 5.106112 3.288667 21 O 4.134072 5.549239 4.494497 4.487955 1.406274 22 O 3.153855 5.263633 4.383595 5.407167 3.406489 23 O 5.611594 6.246667 5.407733 4.372051 1.221184 16 17 18 19 20 16 C 0.000000 17 C 1.471672 0.000000 18 C 2.362036 1.489564 0.000000 19 H 1.098107 2.236459 3.288444 0.000000 20 H 2.236144 1.098129 2.219372 2.578822 0.000000 21 O 2.371095 2.371201 1.406390 3.276147 3.276396 22 O 3.573779 2.500976 1.221195 4.471176 2.927830 23 O 2.500953 3.573865 3.406515 2.928153 4.471663 21 22 23 21 O 0.000000 22 O 2.227004 0.000000 23 O 2.226907 4.428555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362140 0.677887 -0.664416 2 6 0 -1.306158 1.337929 0.078082 3 6 0 -1.005947 0.762589 1.428125 4 6 0 -1.009840 -0.761541 1.429799 5 6 0 -1.306289 -1.338100 0.079399 6 6 0 -2.361969 -0.678684 -0.664250 7 1 0 -3.072636 1.278751 -1.246950 8 1 0 -1.213509 2.433588 -0.007656 9 1 0 -0.009832 1.141668 1.784400 10 1 0 -0.018227 -1.144998 1.793548 11 1 0 -1.213504 -2.433816 -0.005293 12 1 0 -3.072199 -1.279949 -1.246679 13 1 0 -1.786562 -1.134194 2.151617 14 1 0 -1.776253 1.140853 2.153777 15 6 0 1.444538 1.141785 -0.230337 16 6 0 0.250801 0.735214 -1.023106 17 6 0 0.250823 -0.736458 -1.022158 18 6 0 1.445342 -1.141793 -0.229928 19 1 0 0.049213 1.288437 -1.950007 20 1 0 0.049057 -1.290385 -1.948626 21 8 0 2.119020 0.000389 0.238593 22 8 0 1.931079 -2.214030 0.095161 23 8 0 1.928588 2.214525 0.095571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2423316 0.8664163 0.6629520 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8888106213 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.694796353912E-01 A.U. after 16 cycles Convg = 0.3429D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.31D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.16D-02 Max=2.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.88D-03 Max=6.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.46D-03 Max=1.48D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.40D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.11D-05 Max=4.05D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.73D-06 Max=4.60D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.04D-06 Max=7.10D-06 LinEq1: Iter= 8 NonCon= 25 RMS=1.41D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.33D-08 Max=2.80D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.46D-09 Max=4.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55199 -1.45668 -1.44220 -1.36513 -1.21736 Alpha occ. eigenvalues -- -1.19258 -1.17206 -0.97229 -0.88013 -0.87845 Alpha occ. eigenvalues -- -0.83384 -0.79907 -0.67597 -0.66170 -0.65698 Alpha occ. eigenvalues -- -0.65479 -0.62938 -0.58878 -0.58301 -0.56121 Alpha occ. eigenvalues -- -0.55615 -0.54174 -0.53874 -0.52545 -0.52303 Alpha occ. eigenvalues -- -0.48424 -0.47409 -0.45331 -0.45169 -0.44587 Alpha occ. eigenvalues -- -0.42941 -0.42349 -0.37357 -0.36815 Alpha virt. eigenvalues -- -0.02166 -0.00187 0.02699 0.05755 0.06889 Alpha virt. eigenvalues -- 0.06894 0.09899 0.11010 0.11588 0.11829 Alpha virt. eigenvalues -- 0.11983 0.12493 0.12796 0.12852 0.14207 Alpha virt. eigenvalues -- 0.14622 0.14709 0.15185 0.15447 0.15486 Alpha virt. eigenvalues -- 0.15850 0.16131 0.16818 0.17804 0.18913 Alpha virt. eigenvalues -- 0.19679 0.22835 0.23238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153611 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.035141 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159882 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159878 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.035096 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153679 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857148 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867837 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892199 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892150 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867864 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857134 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.899164 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.899053 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684845 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206653 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206389 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684839 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.845063 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.845103 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.262685 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267251 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.267336 Mulliken atomic charges: 1 1 C -0.153611 2 C -0.035141 3 C -0.159882 4 C -0.159878 5 C -0.035096 6 C -0.153679 7 H 0.142852 8 H 0.132163 9 H 0.107801 10 H 0.107850 11 H 0.132136 12 H 0.142866 13 H 0.100836 14 H 0.100947 15 C 0.315155 16 C -0.206653 17 C -0.206389 18 C 0.315161 19 H 0.154937 20 H 0.154897 21 O -0.262685 22 O -0.267251 23 O -0.267336 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010759 2 C 0.097022 3 C 0.048866 4 C 0.048807 5 C 0.097039 6 C -0.010813 15 C 0.315155 16 C -0.051716 17 C -0.051491 18 C 0.315161 21 O -0.262685 22 O -0.267251 23 O -0.267336 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.173836 2 C 0.165991 3 C -0.096731 4 C -0.096918 5 C 0.166370 6 C -0.173962 7 H 0.134051 8 H 0.056390 9 H 0.054111 10 H 0.054248 11 H 0.056302 12 H 0.134046 13 H 0.056208 14 H 0.056367 15 C 1.164913 16 C -0.284712 17 C -0.284455 18 C 1.165141 19 H 0.092478 20 H 0.092397 21 O -0.881451 22 O -0.728548 23 O -0.728415 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039785 2 C 0.222381 3 C 0.013746 4 C 0.013538 5 C 0.222672 6 C -0.039916 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.164913 16 C -0.192234 17 C -0.192058 18 C 1.165141 19 H 0.000000 20 H 0.000000 21 O -0.881451 22 O -0.728548 23 O -0.728415 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7165 Y= -0.0021 Z= -1.6354 Tot= 5.9458 N-N= 4.698888106213D+02 E-N=-8.420681796838D+02 KE=-4.712335000892D+01 Exact polarizability: 110.237 -0.017 114.414 -0.089 0.004 66.838 Approx polarizability: 81.114 -0.021 101.784 0.104 0.008 48.736 Calling FoFJK, ICntrl= 100127 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 0.000002696 -0.000001664 0.000021305 2 6 0.038057052 -0.014693181 -0.026945729 3 6 -0.000013398 -0.000097086 0.000005597 4 6 0.000025895 0.000084971 0.000023337 5 6 0.038044913 0.014674050 -0.026946387 6 6 -0.000015358 -0.000010908 0.000036323 7 1 0.000007621 0.000007391 -0.000004975 8 1 0.000001416 0.000001497 0.000006238 9 1 -0.000044668 0.000032040 0.000079886 10 1 0.000040023 -0.000027164 -0.000096823 11 1 0.000011147 0.000002861 0.000002869 12 1 0.000011385 -0.000005117 -0.000006301 13 1 -0.000004807 -0.000003069 -0.000004595 14 1 -0.000000589 0.000005052 -0.000001239 15 6 0.000041722 -0.000024155 -0.000044866 16 6 -0.038097424 0.014803697 0.026899999 17 6 -0.038056578 -0.014713083 0.026910254 18 6 0.000033626 -0.000000092 0.000051301 19 1 0.000003096 -0.000033921 -0.000016951 20 1 0.000000651 -0.000001658 0.000001025 21 8 0.000003826 -0.000070861 -0.000015428 22 8 -0.000053055 0.000064160 0.000033097 23 8 0.000000808 0.000006239 0.000012063 ------------------------------------------------------------------- Cartesian Forces: Max 0.038097424 RMS 0.011772191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021696218 RMS 0.003140752 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02158 -0.00311 0.00039 0.00213 0.00534 Eigenvalues --- 0.00718 0.00734 0.00973 0.01112 0.01273 Eigenvalues --- 0.01361 0.01457 0.01613 0.01805 0.01890 Eigenvalues --- 0.02092 0.02116 0.02281 0.02393 0.02795 Eigenvalues --- 0.03116 0.03191 0.03551 0.03580 0.04007 Eigenvalues --- 0.04853 0.05246 0.05293 0.05956 0.06532 Eigenvalues --- 0.06815 0.07350 0.08391 0.09992 0.10803 Eigenvalues --- 0.11014 0.11508 0.11879 0.15197 0.19175 Eigenvalues --- 0.23926 0.25618 0.25726 0.27314 0.28296 Eigenvalues --- 0.28514 0.29039 0.29094 0.31267 0.31570 Eigenvalues --- 0.33844 0.34946 0.34977 0.36413 0.36701 Eigenvalues --- 0.38006 0.39152 0.43096 0.48941 0.55906 Eigenvalues --- 0.67246 1.17339 1.18239 Eigenvectors required to have negative eigenvalues: R16 R6 R22 R19 R17 1 -0.41811 -0.41770 -0.23524 -0.23503 -0.22729 R7 D100 D103 D77 D114 1 -0.22697 0.13668 -0.13663 0.12128 -0.12119 RFO step: Lambda0=3.146511281D-02 Lambda=-8.52190266D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.02150136 RMS(Int)= 0.00078797 Iteration 2 RMS(Cart)= 0.00073791 RMS(Int)= 0.00047285 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00047285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73981 -0.00118 0.00000 -0.02595 -0.02542 2.71439 R2 2.56355 -0.00255 0.00000 0.00845 0.00899 2.57254 R3 2.07456 0.00000 0.00000 0.00158 0.00158 2.07614 R4 2.83065 0.00148 0.00000 -0.01200 -0.01194 2.81871 R5 2.08419 0.00478 0.00000 -0.00178 -0.00153 2.08266 R6 3.77945 -0.02169 0.00000 0.18921 0.18823 3.96768 R7 4.61055 -0.01191 0.00000 0.07831 0.07856 4.68912 R8 2.88020 -0.00007 0.00000 -0.00170 -0.00184 2.87836 R9 2.12363 -0.00200 0.00000 -0.00012 -0.00016 2.12348 R10 2.12376 0.00000 0.00000 0.00239 0.00239 2.12615 R11 2.83073 0.00146 0.00000 -0.00156 -0.00206 2.82867 R12 2.12344 -0.00196 0.00000 -0.00073 -0.00075 2.12269 R13 2.12389 0.00000 0.00000 0.00130 0.00130 2.12520 R14 2.73998 -0.00118 0.00000 -0.01446 -0.01449 2.72549 R15 2.08417 0.00478 0.00000 0.00464 0.00474 2.08890 R16 3.77945 -0.02170 0.00000 -0.00808 -0.00800 3.77145 R17 4.61036 -0.01192 0.00000 -0.04345 -0.04334 4.56702 R18 2.07455 0.00000 0.00000 0.00093 0.00093 2.07547 R19 4.65188 -0.00998 0.00000 0.12623 0.12591 4.77779 R20 4.69564 -0.00491 0.00000 -0.01675 -0.01637 4.67927 R21 4.71921 -0.00503 0.00000 -0.05670 -0.05646 4.66275 R22 4.65168 -0.00998 0.00000 -0.01583 -0.01599 4.63569 R23 2.81486 0.00119 0.00000 -0.01143 -0.01113 2.80373 R24 2.65747 -0.00025 0.00000 0.00473 0.00464 2.66212 R25 2.30770 0.00001 0.00000 0.00066 0.00066 2.30837 R26 2.78106 0.00294 0.00000 -0.02120 -0.02139 2.75967 R27 2.07512 0.00578 0.00000 -0.00587 -0.00572 2.06940 R28 2.81487 0.00118 0.00000 0.00357 0.00359 2.81845 R29 2.07516 0.00579 0.00000 0.00264 0.00256 2.07772 R30 2.65769 -0.00032 0.00000 -0.00122 -0.00147 2.65622 R31 2.30772 -0.00007 0.00000 0.00011 0.00011 2.30784 A1 2.04327 -0.00009 0.00000 0.00675 0.00681 2.05008 A2 2.08743 0.00002 0.00000 0.00278 0.00260 2.09003 A3 2.15014 0.00012 0.00000 -0.01106 -0.01120 2.13894 A4 2.01826 0.00036 0.00000 0.03501 0.03288 2.05114 A5 2.06420 -0.00125 0.00000 0.01968 0.01708 2.08128 A6 1.71918 -0.00171 0.00000 -0.05444 -0.05364 1.66553 A7 1.54047 -0.00238 0.00000 -0.04932 -0.04867 1.49179 A8 2.02061 -0.00172 0.00000 0.01440 0.01219 2.03279 A9 1.79719 0.00195 0.00000 -0.03142 -0.03096 1.76623 A10 2.25243 0.00431 0.00000 -0.03694 -0.03713 2.21530 A11 1.47954 0.00185 0.00000 -0.02050 -0.01961 1.45992 A12 1.96554 -0.00099 0.00000 0.00485 0.00492 1.97045 A13 1.91115 0.00097 0.00000 0.00420 0.00411 1.91526 A14 1.89156 0.00018 0.00000 -0.00499 -0.00488 1.88669 A15 1.91690 0.00072 0.00000 0.00198 0.00175 1.91866 A16 1.91147 0.00006 0.00000 -0.00126 -0.00137 1.91010 A17 1.86431 -0.00096 0.00000 -0.00542 -0.00522 1.85908 A18 1.96537 -0.00097 0.00000 0.00576 0.00549 1.97086 A19 1.91703 0.00073 0.00000 0.00234 0.00252 1.91955 A20 1.91138 0.00005 0.00000 -0.00286 -0.00285 1.90853 A21 1.91253 0.00096 0.00000 0.00283 0.00281 1.91534 A22 1.89081 0.00017 0.00000 -0.00344 -0.00341 1.88741 A23 1.86379 -0.00094 0.00000 -0.00533 -0.00530 1.85849 A24 2.01685 0.00036 0.00000 0.01626 0.01549 2.03234 A25 2.02080 -0.00174 0.00000 -0.00716 -0.00703 2.01377 A26 1.79944 0.00194 0.00000 0.00613 0.00641 1.80586 A27 2.25481 0.00431 0.00000 0.01197 0.01207 2.26687 A28 2.06428 -0.00124 0.00000 0.00243 0.00274 2.06702 A29 1.71890 -0.00170 0.00000 -0.01743 -0.01728 1.70162 A30 1.54004 -0.00237 0.00000 -0.01647 -0.01610 1.52394 A31 1.47953 0.00184 0.00000 -0.01452 -0.01452 1.46501 A32 2.04311 -0.00009 0.00000 0.00594 0.00547 2.04858 A33 2.15023 0.00013 0.00000 -0.00951 -0.00939 2.14084 A34 2.08755 0.00003 0.00000 0.00203 0.00214 2.08969 A35 1.83565 -0.00389 0.00000 0.01218 0.01188 1.84753 A36 1.82808 -0.00385 0.00000 -0.00049 -0.00068 1.82740 A37 1.53324 -0.00015 0.00000 0.02900 0.02911 1.56236 A38 1.58111 -0.00032 0.00000 -0.01707 -0.01693 1.56418 A39 1.58645 0.00084 0.00000 -0.01893 -0.01917 1.56728 A40 1.91804 0.00079 0.00000 -0.00349 -0.00304 1.91500 A41 2.34544 -0.00067 0.00000 0.00500 0.00477 2.35021 A42 2.01959 -0.00012 0.00000 -0.00159 -0.00182 2.01777 A43 1.82202 0.00069 0.00000 -0.03293 -0.03287 1.78915 A44 1.87655 0.00084 0.00000 -0.01517 -0.01546 1.86109 A45 1.63971 0.00001 0.00000 -0.02539 -0.02578 1.61393 A46 2.33183 0.00263 0.00000 -0.02634 -0.02643 2.30540 A47 1.46199 0.00084 0.00000 -0.04194 -0.04071 1.42128 A48 1.84688 -0.00078 0.00000 0.00954 0.00890 1.85579 A49 2.04750 -0.00178 0.00000 0.03054 0.02764 2.07513 A50 2.09942 -0.00064 0.00000 0.03846 0.03652 2.13593 A51 1.87671 0.00084 0.00000 0.01176 0.01159 1.88830 A52 1.82301 0.00068 0.00000 -0.02066 -0.02081 1.80220 A53 2.33201 0.00263 0.00000 0.01517 0.01506 2.34708 A54 1.64056 -0.00001 0.00000 -0.01831 -0.01840 1.62216 A55 1.46198 0.00083 0.00000 -0.02682 -0.02657 1.43541 A56 1.84676 -0.00076 0.00000 -0.00157 -0.00118 1.84557 A57 2.09888 -0.00062 0.00000 0.01596 0.01555 2.11444 A58 2.04743 -0.00180 0.00000 0.01017 0.00978 2.05721 A59 1.53210 -0.00015 0.00000 0.02193 0.02207 1.55418 A60 1.58264 -0.00030 0.00000 -0.01144 -0.01154 1.57110 A61 1.58708 0.00083 0.00000 -0.01321 -0.01325 1.57383 A62 1.91805 0.00081 0.00000 -0.00153 -0.00160 1.91645 A63 2.34546 -0.00066 0.00000 -0.00110 -0.00103 2.34444 A64 2.01957 -0.00013 0.00000 0.00261 0.00261 2.02218 A65 1.89477 -0.00008 0.00000 -0.00296 -0.00321 1.89156 D1 -0.76134 -0.00130 0.00000 0.06010 0.06100 -0.70034 D2 3.01421 0.00337 0.00000 -0.05246 -0.05302 2.96119 D3 1.13886 0.00011 0.00000 0.00468 0.00443 1.14330 D4 1.56355 0.00244 0.00000 -0.00032 -0.00075 1.56279 D5 2.45137 -0.00221 0.00000 0.08384 0.08489 2.53626 D6 -0.05625 0.00246 0.00000 -0.02871 -0.02913 -0.08539 D7 -1.93160 -0.00080 0.00000 0.02843 0.02832 -1.90328 D8 -1.50692 0.00154 0.00000 0.02342 0.02313 -1.48379 D9 0.00084 0.00000 0.00000 -0.01033 -0.01014 -0.00931 D10 -3.06757 -0.00094 0.00000 0.01405 0.01400 -3.05357 D11 3.06852 0.00094 0.00000 -0.03436 -0.03411 3.03441 D12 0.00011 0.00000 0.00000 -0.00997 -0.00997 -0.00985 D13 0.72495 0.00089 0.00000 -0.06744 -0.06822 0.65673 D14 2.86310 0.00184 0.00000 -0.05856 -0.05956 2.80354 D15 -1.39249 0.00133 0.00000 -0.06552 -0.06627 -1.45877 D16 -3.03453 -0.00350 0.00000 0.04394 0.04416 -2.99037 D17 -0.89638 -0.00256 0.00000 0.05282 0.05282 -0.84356 D18 1.13121 -0.00307 0.00000 0.04586 0.04610 1.17731 D19 -1.12842 0.00166 0.00000 0.00090 0.00085 -1.12757 D20 1.00974 0.00260 0.00000 0.00978 0.00951 1.01924 D21 3.03733 0.00209 0.00000 0.00282 0.00279 3.04012 D22 -1.19924 0.00065 0.00000 0.00109 0.00108 -1.19816 D23 0.93891 0.00159 0.00000 0.00998 0.00974 0.94865 D24 2.96650 0.00109 0.00000 0.00301 0.00303 2.96953 D25 -2.96917 -0.00035 0.00000 -0.00434 -0.00472 -2.97389 D26 -1.01277 -0.00058 0.00000 -0.01441 -0.01471 -1.02748 D27 -0.89387 0.00002 0.00000 0.00489 0.00515 -0.88872 D28 1.06254 -0.00021 0.00000 -0.00518 -0.00485 1.05769 D29 0.00499 -0.00001 0.00000 0.02787 0.02761 0.03260 D30 2.14164 0.00107 0.00000 0.03719 0.03692 2.17856 D31 -2.09995 0.00038 0.00000 0.03042 0.03030 -2.06965 D32 -2.12993 -0.00110 0.00000 0.01770 0.01760 -2.11233 D33 0.00673 -0.00002 0.00000 0.02702 0.02691 0.03364 D34 2.04832 -0.00070 0.00000 0.02025 0.02029 2.06861 D35 2.11105 -0.00039 0.00000 0.02386 0.02371 2.13476 D36 -2.03548 0.00069 0.00000 0.03318 0.03302 -2.00246 D37 0.00611 0.00000 0.00000 0.02641 0.02640 0.03251 D38 -0.69135 0.00114 0.00000 -0.03644 -0.03647 -0.72782 D39 1.47552 0.00103 0.00000 -0.02617 -0.02626 1.44926 D40 -2.73616 0.00094 0.00000 -0.02973 -0.02995 -2.76612 D41 -0.73230 -0.00089 0.00000 0.02527 0.02536 -0.70694 D42 3.02887 0.00350 0.00000 0.00706 0.00723 3.03610 D43 1.12147 -0.00165 0.00000 0.01451 0.01466 1.13613 D44 1.19168 -0.00064 0.00000 0.02688 0.02700 1.21869 D45 -2.87148 -0.00184 0.00000 0.01626 0.01624 -2.85524 D46 0.88969 0.00255 0.00000 -0.00195 -0.00190 0.88780 D47 -1.01770 -0.00260 0.00000 0.00550 0.00554 -1.01217 D48 -0.94750 -0.00159 0.00000 0.01787 0.01788 -0.92961 D49 1.38440 -0.00133 0.00000 0.02300 0.02293 1.40733 D50 -1.13761 0.00306 0.00000 0.00478 0.00480 -1.13281 D51 -3.04501 -0.00209 0.00000 0.01223 0.01223 -3.03278 D52 -2.97480 -0.00108 0.00000 0.02460 0.02458 -2.95022 D53 -1.47168 -0.00105 0.00000 -0.01823 -0.01819 -1.48987 D54 0.69599 -0.00114 0.00000 -0.00748 -0.00760 0.68839 D55 2.74034 -0.00096 0.00000 -0.01301 -0.01310 2.72724 D56 0.76234 0.00130 0.00000 -0.03709 -0.03718 0.72517 D57 -2.44968 0.00221 0.00000 -0.06107 -0.06109 -2.51077 D58 -3.01493 -0.00337 0.00000 -0.02176 -0.02187 -3.03680 D59 0.05623 -0.00247 0.00000 -0.04575 -0.04579 0.01045 D60 -1.13985 -0.00011 0.00000 -0.03970 -0.03975 -1.17961 D61 1.93131 0.00080 0.00000 -0.06368 -0.06367 1.86764 D62 -1.56451 -0.00244 0.00000 -0.04752 -0.04761 -1.61212 D63 1.50665 -0.00154 0.00000 -0.07151 -0.07153 1.43513 D64 -1.06181 0.00021 0.00000 -0.00696 -0.00704 -1.06885 D65 0.89496 -0.00001 0.00000 -0.01315 -0.01308 0.88189 D66 1.01256 0.00058 0.00000 0.00619 0.00536 1.01792 D67 2.96933 0.00037 0.00000 0.00000 -0.00068 2.96865 D68 0.08038 0.00119 0.00000 0.00152 0.00195 0.08233 D69 -1.83752 0.00038 0.00000 0.00446 0.00477 -1.83275 D70 2.42581 0.00049 0.00000 0.00680 0.00681 2.43262 D71 -0.08514 -0.00118 0.00000 0.00270 0.00275 -0.08239 D72 1.83272 -0.00036 0.00000 0.00156 0.00139 1.83411 D73 -2.43058 -0.00049 0.00000 0.00362 0.00369 -2.42689 D74 0.39678 0.00067 0.00000 -0.00695 -0.00719 0.38960 D75 0.82015 0.00239 0.00000 -0.01817 -0.01812 0.80203 D76 -1.58086 -0.00024 0.00000 0.01993 0.02009 -1.56077 D77 2.30397 0.00329 0.00000 -0.07765 -0.07815 2.22582 D78 1.96496 0.00025 0.00000 -0.01448 -0.01462 1.95034 D79 2.38833 0.00197 0.00000 -0.02570 -0.02556 2.36277 D80 -0.01268 -0.00066 0.00000 0.01240 0.01265 -0.00003 D81 -2.41104 0.00287 0.00000 -0.08517 -0.08559 -2.49662 D82 -1.15916 -0.00039 0.00000 -0.00859 -0.00875 -1.16791 D83 -0.73579 0.00132 0.00000 -0.01981 -0.01969 -0.75548 D84 -3.13680 -0.00130 0.00000 0.01829 0.01852 -3.11828 D85 0.74803 0.00223 0.00000 -0.07929 -0.07972 0.66831 D86 1.55648 0.00081 0.00000 0.01950 0.01957 1.57604 D87 0.02188 0.00108 0.00000 -0.00517 -0.00530 0.01658 D88 -3.13357 0.00158 0.00000 -0.00976 -0.00985 3.13976 D89 0.00023 0.00000 0.00000 0.00614 0.00600 0.00623 D90 0.00929 0.00013 0.00000 0.00559 0.00558 0.01488 D91 -1.94037 -0.00078 0.00000 0.02522 0.02521 -1.91517 D92 1.97219 0.00347 0.00000 -0.00469 -0.00489 1.96731 D93 -0.00869 -0.00013 0.00000 0.01293 0.01274 0.00404 D94 0.00038 0.00000 0.00000 0.01237 0.01231 0.01269 D95 -1.94929 -0.00091 0.00000 0.03200 0.03194 -1.91735 D96 1.96328 0.00334 0.00000 0.00210 0.00184 1.96512 D97 1.93968 0.00079 0.00000 -0.03331 -0.03366 1.90603 D98 1.94875 0.00092 0.00000 -0.03387 -0.03408 1.91468 D99 -0.00091 0.00001 0.00000 -0.01424 -0.01445 -0.01537 D100 -2.37154 0.00426 0.00000 -0.04414 -0.04455 -2.41608 D101 -1.97210 -0.00346 0.00000 0.06318 0.06365 -1.90846 D102 -1.96304 -0.00334 0.00000 0.06263 0.06323 -1.89981 D103 2.37048 -0.00424 0.00000 0.08226 0.08285 2.45333 D104 -0.00014 0.00000 0.00000 0.05235 0.05276 0.05262 D105 -0.39456 -0.00067 0.00000 0.00393 0.00394 -0.39062 D106 -1.96394 -0.00027 0.00000 0.00810 0.00820 -1.95574 D107 1.16115 0.00037 0.00000 0.00697 0.00703 1.16819 D108 -0.81795 -0.00238 0.00000 0.00050 0.00037 -0.81758 D109 -2.38734 -0.00198 0.00000 0.00467 0.00463 -2.38271 D110 0.73775 -0.00134 0.00000 0.00354 0.00346 0.74122 D111 1.58363 0.00024 0.00000 0.00773 0.00771 1.59134 D112 0.01424 0.00064 0.00000 0.01191 0.01197 0.02621 D113 3.13934 0.00128 0.00000 0.01077 0.01080 -3.13305 D114 -2.30220 -0.00326 0.00000 0.03982 0.03985 -2.26235 D115 2.41160 -0.00286 0.00000 0.04399 0.04411 2.45571 D116 -0.74649 -0.00222 0.00000 0.04285 0.04294 -0.70355 D117 -1.55642 -0.00080 0.00000 -0.02342 -0.02346 -1.57988 D118 -0.02249 -0.00107 0.00000 -0.00423 -0.00415 -0.02664 D119 3.13219 -0.00157 0.00000 -0.00330 -0.00319 3.12900 Item Value Threshold Converged? Maximum Force 0.021696 0.000450 NO RMS Force 0.003141 0.000300 NO Maximum Displacement 0.111346 0.001800 NO RMS Displacement 0.021502 0.001200 NO Predicted change in Energy= 8.225169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359127 0.687797 -0.660368 2 6 0 -1.354276 1.356833 0.118023 3 6 0 -1.002050 0.767148 1.442059 4 6 0 -0.995646 -0.755951 1.429684 5 6 0 -1.300520 -1.329294 0.081001 6 6 0 -2.338025 -0.673276 -0.676202 7 1 0 -3.047614 1.275623 -1.282835 8 1 0 -1.233731 2.447781 0.018414 9 1 0 0.000176 1.151734 1.774214 10 1 0 -0.002516 -1.138562 1.788929 11 1 0 -1.204435 -2.427549 0.000298 12 1 0 -3.013277 -1.269260 -1.304762 13 1 0 -1.765911 -1.137733 2.154719 14 1 0 -1.751298 1.132342 2.197789 15 6 0 1.434662 1.133294 -0.244024 16 6 0 0.264674 0.718117 -1.056452 17 6 0 0.246780 -0.741962 -1.034339 18 6 0 1.428801 -1.148887 -0.220892 19 1 0 0.011533 1.294207 -1.952690 20 1 0 0.022790 -1.321772 -1.941261 21 8 0 2.098941 -0.006543 0.249970 22 8 0 1.902990 -2.222159 0.117773 23 8 0 1.910472 2.207740 0.089622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436393 0.000000 3 C 2.503628 1.491597 0.000000 4 C 2.883020 2.512554 1.523163 0.000000 5 C 2.395607 2.686919 2.517267 1.496869 0.000000 6 C 1.361329 2.391631 2.889063 2.498714 1.442266 7 H 1.098645 2.199180 3.444986 3.961771 3.420231 8 H 2.196543 1.102098 2.214716 3.508884 3.778183 9 H 3.421803 2.149320 1.123695 2.179364 3.273267 10 H 3.858530 3.293354 2.179706 1.123279 2.153650 11 H 3.387503 3.789176 3.510801 2.209293 1.105401 12 H 2.161765 3.416572 3.966991 3.436789 2.203970 13 H 3.407224 3.246603 2.172542 1.124607 2.133914 14 H 2.955696 2.129190 1.125108 2.174086 3.277750 15 C 3.842478 2.821210 2.985716 3.503847 3.694753 16 C 2.653701 2.099607 2.801705 3.153118 2.817005 17 C 2.995800 2.880323 3.157457 2.759571 1.995765 18 C 4.232605 3.760188 3.513635 2.959180 2.751886 19 H 2.767284 2.481373 3.581824 4.081424 3.569333 20 H 3.369359 3.648545 4.106183 3.566600 2.416764 21 O 4.602737 3.714958 3.411132 3.395557 3.651651 22 O 5.219098 4.839315 4.373666 3.503280 3.325814 23 O 4.593711 3.373934 3.519542 4.361738 4.777149 6 7 8 9 10 6 C 0.000000 7 H 2.160955 0.000000 8 H 3.382743 2.521383 0.000000 9 H 3.847387 4.318556 2.507010 0.000000 10 H 3.427530 4.953448 4.184790 2.290345 0.000000 11 H 2.195485 4.330961 4.875451 4.172425 2.511035 12 H 1.098294 2.545209 4.328275 4.941883 4.318876 13 H 2.925261 4.391336 4.207484 2.916420 1.800934 14 H 3.444464 3.716949 2.597678 1.802069 2.895240 15 C 4.205192 4.603280 2.986147 2.476161 3.370416 16 C 2.975668 3.366499 2.528298 2.875874 3.408055 17 C 2.610401 3.871102 3.670785 3.396302 2.861867 18 C 3.823936 5.200410 4.481335 3.363670 2.467419 19 H 3.319764 3.131682 2.601282 3.729644 4.462990 20 H 2.755787 4.075213 4.430429 4.463575 3.734772 21 O 4.581374 5.520912 4.145362 2.840729 2.840067 22 O 4.584282 6.221308 5.626476 4.212796 2.756428 23 O 5.190035 5.228298 3.154157 2.757214 4.212470 11 12 13 14 15 11 H 0.000000 12 H 2.513310 0.000000 13 H 2.573016 3.679841 0.000000 14 H 4.219106 4.430367 2.270531 0.000000 15 C 4.438933 5.165423 4.599478 4.014074 0.000000 16 C 3.629079 3.841391 4.228365 3.850430 1.483672 17 C 2.453101 3.313480 3.791787 4.236978 2.356320 18 C 2.935614 4.573983 3.981185 4.600767 2.282306 19 H 4.375410 4.017543 5.093570 4.512234 2.229513 20 H 2.549211 3.102514 4.473295 5.128528 3.301719 21 O 4.103157 5.490575 4.454743 4.462667 1.408731 22 O 3.116420 5.205892 4.334278 5.378938 3.407241 23 O 5.585385 6.186852 5.382621 4.359978 1.221536 16 17 18 19 20 16 C 0.000000 17 C 1.460356 0.000000 18 C 2.353520 1.491461 0.000000 19 H 1.095082 2.246040 3.313078 0.000000 20 H 2.236636 1.099481 2.228548 2.616028 0.000000 21 O 2.365672 2.370820 1.405613 3.301656 3.292677 22 O 3.564843 2.502275 1.221255 4.497695 2.930098 23 O 2.498222 3.568179 3.405198 2.934544 4.488350 21 22 23 21 O 0.000000 22 O 2.228190 0.000000 23 O 2.228067 4.429995 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365525 0.649703 -0.658617 2 6 0 -1.370553 1.335329 0.118025 3 6 0 -1.006537 0.751785 1.441593 4 6 0 -0.975111 -0.771006 1.429477 5 6 0 -1.272698 -1.349558 0.081392 6 6 0 -2.322072 -0.710842 -0.674245 7 1 0 -3.064590 1.226003 -1.280072 8 1 0 -1.268123 2.428091 0.018028 9 1 0 -0.010233 1.152865 1.772055 10 1 0 0.024756 -1.137163 1.787180 11 1 0 -1.158698 -2.446102 0.000727 12 1 0 -2.988450 -1.317976 -1.301604 13 1 0 -1.737820 -1.165253 2.155827 14 1 0 -1.760464 1.104765 2.198472 15 6 0 1.421095 1.157602 -0.248502 16 6 0 0.256778 0.723079 -1.058959 17 6 0 0.262930 -0.737092 -1.036559 18 6 0 1.452796 -1.124362 -0.224957 19 1 0 -0.007250 1.294746 -1.954888 20 1 0 0.047036 -1.320692 -1.943014 21 8 0 2.104823 0.028942 0.244616 22 8 0 1.945115 -2.189624 0.113129 23 8 0 1.879713 2.239794 0.084182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2341606 0.8719678 0.6680387 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0984589077 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.612768557842E-01 A.U. after 14 cycles Convg = 0.4363D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.39D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.35D-02 Max=1.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.20D-03 Max=8.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.84D-03 Max=2.26D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.46D-04 Max=4.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.67D-05 Max=5.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.46D-06 Max=8.02D-05 LinEq1: Iter= 7 NonCon= 69 RMS=1.63D-06 Max=2.07D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.99D-07 Max=5.28D-06 LinEq1: Iter= 9 NonCon= 3 RMS=7.01D-08 Max=1.25D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-08 Max=1.67D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=2.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000612695 0.001262469 0.000651554 2 6 0.031662716 -0.011763824 -0.024074610 3 6 -0.000947103 -0.000022092 0.000713696 4 6 -0.001108099 -0.000173818 0.000537213 5 6 0.032412494 0.011130069 -0.023984809 6 6 -0.001098793 -0.001365382 0.000886215 7 1 -0.000024944 0.000082251 0.000180652 8 1 -0.000232907 -0.000416073 0.000175878 9 1 0.000385487 0.000119574 -0.000071357 10 1 0.000463657 0.000102377 -0.000156929 11 1 -0.000292468 0.001150266 0.000051729 12 1 0.000063845 -0.000064524 0.000066537 13 1 -0.000136320 0.000024899 -0.000139304 14 1 0.000003163 -0.000112388 0.000027586 15 6 0.000413169 0.000232836 -0.000391753 16 6 -0.030749200 0.012025212 0.022721655 17 6 -0.031716168 -0.012186241 0.022350656 18 6 0.000497040 -0.000269065 -0.000199784 19 1 0.000227116 -0.000548909 0.000141325 20 1 0.000866101 0.000794817 0.000592325 21 8 -0.000134003 -0.000100780 0.000019713 22 8 -0.000038545 0.000019180 -0.000059194 23 8 0.000096457 0.000079144 -0.000038993 ------------------------------------------------------------------- Cartesian Forces: Max 0.032412494 RMS 0.009886953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017450103 RMS 0.002524673 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.02827 -0.00123 0.00058 0.00222 0.00543 Eigenvalues --- 0.00711 0.00768 0.00976 0.01088 0.01159 Eigenvalues --- 0.01346 0.01435 0.01527 0.01735 0.01837 Eigenvalues --- 0.02055 0.02113 0.02240 0.02350 0.02777 Eigenvalues --- 0.03074 0.03110 0.03526 0.03547 0.03972 Eigenvalues --- 0.04879 0.05206 0.05319 0.05966 0.06551 Eigenvalues --- 0.06905 0.07415 0.08391 0.09933 0.10868 Eigenvalues --- 0.11082 0.11584 0.11902 0.15144 0.19310 Eigenvalues --- 0.24301 0.25667 0.26051 0.27586 0.28513 Eigenvalues --- 0.28599 0.29078 0.29566 0.31556 0.31704 Eigenvalues --- 0.34019 0.34936 0.35008 0.36502 0.36708 Eigenvalues --- 0.37737 0.39242 0.44743 0.48830 0.55819 Eigenvalues --- 0.66872 1.17151 1.18064 Eigenvectors required to have negative eigenvalues: R16 R6 R22 R17 R19 1 0.44595 0.37839 0.25109 0.23417 0.21128 R7 D100 D103 D114 D115 1 0.19496 -0.14233 0.13644 0.13182 0.12164 RFO step: Lambda0=2.217321591D-02 Lambda=-6.33603388D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.01952678 RMS(Int)= 0.00070954 Iteration 2 RMS(Cart)= 0.00063291 RMS(Int)= 0.00044099 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00044099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71439 -0.00109 0.00000 -0.01431 -0.01434 2.70005 R2 2.57254 -0.00109 0.00000 0.01174 0.01224 2.58478 R3 2.07614 -0.00004 0.00000 0.00043 0.00043 2.07657 R4 2.81871 0.00137 0.00000 0.00169 0.00124 2.81995 R5 2.08266 0.00330 0.00000 0.00346 0.00349 2.08615 R6 3.96768 -0.01721 0.00000 -0.04288 -0.04284 3.92484 R7 4.68912 -0.00991 0.00000 -0.07016 -0.07003 4.61908 R8 2.87836 0.00003 0.00000 -0.00092 -0.00104 2.87733 R9 2.12348 -0.00124 0.00000 -0.00040 -0.00040 2.12308 R10 2.12615 -0.00002 0.00000 0.00058 0.00058 2.12673 R11 2.82867 0.00132 0.00000 -0.01050 -0.01034 2.81833 R12 2.12269 -0.00121 0.00000 0.00037 0.00033 2.12302 R13 2.12520 0.00000 0.00000 0.00184 0.00184 2.12704 R14 2.72549 -0.00095 0.00000 -0.02772 -0.02723 2.69826 R15 2.08890 0.00296 0.00000 -0.00429 -0.00409 2.08481 R16 3.77145 -0.01745 0.00000 0.18798 0.18696 3.95841 R17 4.56702 -0.00988 0.00000 0.07392 0.07419 4.64121 R18 2.07547 -0.00004 0.00000 0.00122 0.00122 2.07669 R19 4.77779 -0.00816 0.00000 -0.04244 -0.04247 4.73532 R20 4.67927 -0.00393 0.00000 -0.05073 -0.05056 4.62871 R21 4.66275 -0.00404 0.00000 -0.01094 -0.01069 4.65206 R22 4.63569 -0.00840 0.00000 0.12237 0.12217 4.75786 R23 2.80373 0.00098 0.00000 0.00671 0.00669 2.81042 R24 2.66212 -0.00010 0.00000 -0.00176 -0.00200 2.66012 R25 2.30837 0.00010 0.00000 -0.00036 -0.00036 2.30801 R26 2.75967 0.00212 0.00000 -0.02371 -0.02390 2.73577 R27 2.06940 0.00408 0.00000 0.00232 0.00218 2.07158 R28 2.81845 0.00100 0.00000 -0.01096 -0.01069 2.80776 R29 2.07772 0.00378 0.00000 -0.00780 -0.00768 2.07004 R30 2.65622 -0.00022 0.00000 0.00501 0.00494 2.66117 R31 2.30784 -0.00005 0.00000 0.00029 0.00029 2.30812 A1 2.05008 -0.00016 0.00000 0.00377 0.00356 2.05364 A2 2.09003 -0.00005 0.00000 0.00313 0.00314 2.09317 A3 2.13894 0.00026 0.00000 -0.00869 -0.00867 2.13027 A4 2.05114 0.00018 0.00000 0.00790 0.00724 2.05838 A5 2.08128 -0.00089 0.00000 0.00085 0.00123 2.08252 A6 1.66553 -0.00096 0.00000 -0.00518 -0.00512 1.66041 A7 1.49179 -0.00152 0.00000 -0.00521 -0.00500 1.48679 A8 2.03279 -0.00119 0.00000 -0.00980 -0.00963 2.02316 A9 1.76623 0.00149 0.00000 0.01115 0.01136 1.77759 A10 2.21530 0.00332 0.00000 0.01882 0.01897 2.23427 A11 1.45992 0.00165 0.00000 -0.01148 -0.01152 1.44840 A12 1.97045 -0.00083 0.00000 0.00411 0.00400 1.97445 A13 1.91526 0.00061 0.00000 0.00199 0.00197 1.91723 A14 1.88669 0.00022 0.00000 -0.00277 -0.00281 1.88388 A15 1.91866 0.00063 0.00000 0.00218 0.00227 1.92093 A16 1.91010 0.00008 0.00000 -0.00268 -0.00267 1.90743 A17 1.85908 -0.00072 0.00000 -0.00338 -0.00334 1.85575 A18 1.97086 -0.00072 0.00000 0.00327 0.00350 1.97436 A19 1.91955 0.00048 0.00000 0.00061 0.00032 1.91987 A20 1.90853 0.00010 0.00000 -0.00055 -0.00066 1.90787 A21 1.91534 0.00064 0.00000 0.00393 0.00385 1.91918 A22 1.88741 0.00015 0.00000 -0.00527 -0.00521 1.88219 A23 1.85849 -0.00065 0.00000 -0.00246 -0.00227 1.85622 A24 2.03234 0.00007 0.00000 0.02982 0.02785 2.06019 A25 2.01377 -0.00135 0.00000 0.01511 0.01298 2.02675 A26 1.80586 0.00155 0.00000 -0.03302 -0.03260 1.77326 A27 2.26687 0.00333 0.00000 -0.03892 -0.03917 2.22771 A28 2.06702 -0.00107 0.00000 0.02007 0.01769 2.08472 A29 1.70162 -0.00091 0.00000 -0.04853 -0.04795 1.65367 A30 1.52394 -0.00142 0.00000 -0.04380 -0.04330 1.48064 A31 1.46501 0.00162 0.00000 -0.01892 -0.01808 1.44693 A32 2.04858 -0.00022 0.00000 0.00498 0.00526 2.05384 A33 2.14084 0.00027 0.00000 -0.01072 -0.01095 2.12989 A34 2.08969 -0.00001 0.00000 0.00387 0.00361 2.09330 A35 1.84753 -0.00301 0.00000 -0.00311 -0.00329 1.84425 A36 1.82740 -0.00298 0.00000 0.01277 0.01250 1.83989 A37 1.56236 -0.00017 0.00000 0.01579 0.01586 1.57822 A38 1.56418 -0.00027 0.00000 -0.00692 -0.00701 1.55717 A39 1.56728 0.00077 0.00000 -0.00715 -0.00714 1.56014 A40 1.91500 0.00050 0.00000 -0.00205 -0.00215 1.91285 A41 2.35021 -0.00045 0.00000 -0.00137 -0.00131 2.34890 A42 2.01777 -0.00004 0.00000 0.00348 0.00352 2.02129 A43 1.78915 0.00066 0.00000 -0.01379 -0.01393 1.77521 A44 1.86109 0.00072 0.00000 0.01554 0.01538 1.87647 A45 1.61393 0.00011 0.00000 -0.01386 -0.01393 1.60000 A46 2.30540 0.00203 0.00000 0.02082 0.02074 2.32614 A47 1.42128 0.00081 0.00000 -0.02376 -0.02362 1.39767 A48 1.85579 -0.00051 0.00000 -0.00203 -0.00165 1.85414 A49 2.07513 -0.00125 0.00000 0.00409 0.00392 2.07906 A50 2.13593 -0.00056 0.00000 0.01003 0.00973 2.14566 A51 1.88830 0.00071 0.00000 -0.01597 -0.01621 1.87208 A52 1.80220 0.00066 0.00000 -0.03012 -0.03006 1.77214 A53 2.34708 0.00201 0.00000 -0.02750 -0.02760 2.31948 A54 1.62216 0.00015 0.00000 -0.02450 -0.02477 1.59739 A55 1.43541 0.00087 0.00000 -0.04052 -0.03943 1.39598 A56 1.84557 -0.00057 0.00000 0.01102 0.01039 1.85597 A57 2.11444 -0.00066 0.00000 0.03669 0.03478 2.14922 A58 2.05721 -0.00144 0.00000 0.02692 0.02403 2.08124 A59 1.55418 -0.00022 0.00000 0.02579 0.02582 1.57999 A60 1.57110 -0.00024 0.00000 -0.01410 -0.01393 1.55716 A61 1.57383 0.00077 0.00000 -0.01518 -0.01538 1.55845 A62 1.91645 0.00056 0.00000 -0.00424 -0.00384 1.91261 A63 2.34444 -0.00052 0.00000 0.00550 0.00528 2.34972 A64 2.02218 -0.00003 0.00000 -0.00128 -0.00146 2.02072 A65 1.89156 0.00000 0.00000 -0.00232 -0.00255 1.88902 D1 -0.70034 -0.00143 0.00000 0.02400 0.02395 -0.67639 D2 2.96119 0.00277 0.00000 0.02902 0.02914 2.99033 D3 1.14330 -0.00021 0.00000 0.03585 0.03594 1.17924 D4 1.56279 0.00159 0.00000 0.04552 0.04568 1.60847 D5 2.53626 -0.00204 0.00000 0.04511 0.04500 2.58126 D6 -0.08539 0.00217 0.00000 0.05013 0.05018 -0.03520 D7 -1.90328 -0.00081 0.00000 0.05696 0.05698 -1.84630 D8 -1.48379 0.00099 0.00000 0.06663 0.06672 -1.41706 D9 -0.00931 -0.00007 0.00000 0.01188 0.01171 0.00241 D10 -3.05357 -0.00058 0.00000 0.03382 0.03360 -3.01997 D11 3.03441 0.00054 0.00000 -0.00916 -0.00910 3.02531 D12 -0.00985 0.00002 0.00000 0.01278 0.01279 0.00293 D13 0.65673 0.00115 0.00000 -0.01055 -0.01052 0.64621 D14 2.80354 0.00183 0.00000 -0.00338 -0.00327 2.80027 D15 -1.45877 0.00142 0.00000 -0.00788 -0.00776 -1.46652 D16 -2.99037 -0.00286 0.00000 -0.01244 -0.01250 -3.00287 D17 -0.84356 -0.00218 0.00000 -0.00527 -0.00526 -0.84882 D18 1.17731 -0.00259 0.00000 -0.00977 -0.00974 1.16757 D19 -1.12757 0.00135 0.00000 -0.01340 -0.01346 -1.14102 D20 1.01924 0.00203 0.00000 -0.00623 -0.00621 1.01303 D21 3.04012 0.00163 0.00000 -0.01073 -0.01070 3.02943 D22 -1.19816 0.00069 0.00000 -0.02464 -0.02481 -1.22297 D23 0.94865 0.00136 0.00000 -0.01747 -0.01757 0.93109 D24 2.96953 0.00096 0.00000 -0.02197 -0.02205 2.94748 D25 -2.97389 -0.00035 0.00000 0.00133 0.00187 -2.97203 D26 -1.02748 -0.00039 0.00000 -0.00101 -0.00032 -1.02780 D27 -0.88872 -0.00010 0.00000 0.01057 0.01049 -0.87824 D28 1.05769 -0.00014 0.00000 0.00823 0.00830 1.06599 D29 0.03260 0.00005 0.00000 -0.03355 -0.03328 -0.00068 D30 2.17856 0.00073 0.00000 -0.02569 -0.02555 2.15301 D31 -2.06965 0.00027 0.00000 -0.02863 -0.02849 -2.09815 D32 -2.11233 -0.00062 0.00000 -0.04063 -0.04037 -2.15270 D33 0.03364 0.00006 0.00000 -0.03277 -0.03264 0.00100 D34 2.06861 -0.00040 0.00000 -0.03571 -0.03558 2.03303 D35 2.13476 -0.00016 0.00000 -0.03623 -0.03609 2.09867 D36 -2.00246 0.00052 0.00000 -0.02837 -0.02836 -2.03082 D37 0.03251 0.00006 0.00000 -0.03131 -0.03130 0.00121 D38 -0.72782 0.00095 0.00000 0.01398 0.01402 -0.71380 D39 1.44926 0.00075 0.00000 0.02205 0.02204 1.47130 D40 -2.76612 0.00078 0.00000 0.01809 0.01817 -2.74795 D41 -0.70694 -0.00124 0.00000 0.06157 0.06217 -0.64477 D42 3.03610 0.00283 0.00000 -0.04734 -0.04761 2.98848 D43 1.13613 -0.00138 0.00000 -0.00351 -0.00357 1.13256 D44 1.21869 -0.00057 0.00000 -0.00696 -0.00687 1.21182 D45 -2.85524 -0.00183 0.00000 0.05557 0.05641 -2.79884 D46 0.88780 0.00224 0.00000 -0.05334 -0.05338 0.83442 D47 -1.01217 -0.00197 0.00000 -0.00951 -0.00934 -1.02150 D48 -0.92961 -0.00116 0.00000 -0.01296 -0.01264 -0.94225 D49 1.40733 -0.00148 0.00000 0.05931 0.05995 1.46729 D50 -1.13281 0.00259 0.00000 -0.04959 -0.04983 -1.18264 D51 -3.03278 -0.00162 0.00000 -0.00576 -0.00579 -3.03856 D52 -2.95022 -0.00081 0.00000 -0.00921 -0.00909 -2.95931 D53 -1.48987 -0.00085 0.00000 0.02752 0.02758 -1.46229 D54 0.68839 -0.00099 0.00000 0.03482 0.03493 0.72332 D55 2.72724 -0.00085 0.00000 0.02927 0.02950 2.75674 D56 0.72517 0.00151 0.00000 -0.05133 -0.05206 0.67311 D57 -2.51077 0.00203 0.00000 -0.07345 -0.07432 -2.58509 D58 -3.03680 -0.00277 0.00000 0.05942 0.05996 -2.97684 D59 0.01045 -0.00226 0.00000 0.03729 0.03770 0.04814 D60 -1.17961 0.00020 0.00000 0.00543 0.00557 -1.17404 D61 1.86764 0.00072 0.00000 -0.01670 -0.01670 1.85094 D62 -1.61212 -0.00157 0.00000 0.01095 0.01136 -1.60076 D63 1.43513 -0.00105 0.00000 -0.01118 -0.01090 1.42422 D64 -1.06885 0.00018 0.00000 0.00688 0.00665 -1.06220 D65 0.88189 0.00011 0.00000 -0.00040 -0.00063 0.88125 D66 1.01792 0.00038 0.00000 0.01226 0.01266 1.03058 D67 2.96865 0.00031 0.00000 0.00498 0.00538 2.97403 D68 0.08233 0.00084 0.00000 -0.00340 -0.00348 0.07885 D69 -1.83275 0.00033 0.00000 -0.00128 -0.00118 -1.83393 D70 2.43262 0.00038 0.00000 -0.00487 -0.00489 2.42773 D71 -0.08239 -0.00087 0.00000 0.00187 0.00150 -0.08089 D72 1.83411 -0.00031 0.00000 -0.00227 -0.00248 1.83163 D73 -2.42689 -0.00034 0.00000 -0.00363 -0.00367 -2.43057 D74 0.38960 0.00064 0.00000 -0.00132 -0.00135 0.38825 D75 0.80203 0.00187 0.00000 0.00370 0.00379 0.80582 D76 -1.56077 -0.00024 0.00000 -0.01213 -0.01208 -1.57285 D77 2.22582 0.00290 0.00000 -0.03125 -0.03121 2.19461 D78 1.95034 0.00028 0.00000 -0.00299 -0.00312 1.94722 D79 2.36277 0.00151 0.00000 0.00203 0.00202 2.36479 D80 -0.00003 -0.00059 0.00000 -0.01380 -0.01385 -0.01388 D81 -2.49662 0.00254 0.00000 -0.03292 -0.03298 -2.52960 D82 -1.16791 -0.00028 0.00000 -0.00690 -0.00699 -1.17490 D83 -0.75548 0.00095 0.00000 -0.00188 -0.00185 -0.75733 D84 -3.11828 -0.00115 0.00000 -0.01772 -0.01772 -3.13600 D85 0.66831 0.00198 0.00000 -0.03683 -0.03685 0.63146 D86 1.57604 0.00068 0.00000 0.01736 0.01734 1.59339 D87 0.01658 0.00097 0.00000 0.00305 0.00298 0.01956 D88 3.13976 0.00140 0.00000 0.00608 0.00599 -3.13743 D89 0.00623 -0.00001 0.00000 -0.00782 -0.00775 -0.00152 D90 0.01488 0.00012 0.00000 -0.01572 -0.01548 -0.00061 D91 -1.91517 -0.00081 0.00000 0.02803 0.02836 -1.88681 D92 1.96731 0.00288 0.00000 -0.06760 -0.06810 1.89921 D93 0.00404 -0.00008 0.00000 -0.00797 -0.00805 -0.00401 D94 0.01269 0.00005 0.00000 -0.01586 -0.01578 -0.00309 D95 -1.91735 -0.00087 0.00000 0.02789 0.02806 -1.88929 D96 1.96512 0.00282 0.00000 -0.06774 -0.06840 1.89672 D97 1.90603 0.00081 0.00000 -0.01775 -0.01778 1.88825 D98 1.91468 0.00094 0.00000 -0.02564 -0.02551 1.88916 D99 -0.01537 0.00001 0.00000 0.01811 0.01833 0.00296 D100 -2.41608 0.00370 0.00000 -0.07752 -0.07813 -2.49421 D101 -1.90846 -0.00278 0.00000 -0.00077 -0.00065 -1.90910 D102 -1.89981 -0.00265 0.00000 -0.00867 -0.00838 -1.90819 D103 2.45333 -0.00357 0.00000 0.03508 0.03546 2.48879 D104 0.05262 0.00011 0.00000 -0.06055 -0.06099 -0.00837 D105 -0.39062 -0.00061 0.00000 0.00310 0.00338 -0.38724 D106 -1.95574 -0.00026 0.00000 0.00872 0.00891 -1.94684 D107 1.16819 0.00028 0.00000 0.00691 0.00711 1.17529 D108 -0.81758 -0.00184 0.00000 0.01521 0.01522 -0.80237 D109 -2.38271 -0.00150 0.00000 0.02084 0.02075 -2.36197 D110 0.74122 -0.00096 0.00000 0.01903 0.01895 0.76016 D111 1.59134 0.00024 0.00000 -0.02274 -0.02289 1.56845 D112 0.02621 0.00058 0.00000 -0.01711 -0.01736 0.00885 D113 -3.13305 0.00112 0.00000 -0.01892 -0.01916 3.13098 D114 -2.26235 -0.00293 0.00000 0.07436 0.07476 -2.18759 D115 2.45571 -0.00259 0.00000 0.07999 0.08029 2.53600 D116 -0.70355 -0.00205 0.00000 0.07818 0.07849 -0.62506 D117 -1.57988 -0.00065 0.00000 -0.01344 -0.01348 -1.59336 D118 -0.02664 -0.00097 0.00000 0.00891 0.00899 -0.01765 D119 3.12900 -0.00139 0.00000 0.01027 0.01033 3.13932 Item Value Threshold Converged? Maximum Force 0.017450 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.103572 0.001800 NO RMS Displacement 0.019567 0.001200 NO Predicted change in Energy= 5.443467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335722 0.681904 -0.670798 2 6 0 -1.339900 1.344825 0.110459 3 6 0 -0.990133 0.761099 1.438522 4 6 0 -0.994695 -0.761505 1.442485 5 6 0 -1.348690 -1.349562 0.118423 6 6 0 -2.338840 -0.685896 -0.667663 7 1 0 -2.992806 1.265108 -1.330826 8 1 0 -1.218640 2.438089 0.016863 9 1 0 0.012038 1.144350 1.771672 10 1 0 0.005201 -1.147876 1.778756 11 1 0 -1.221966 -2.441264 0.022235 12 1 0 -2.996843 -1.268805 -1.327141 13 1 0 -1.746181 -1.129552 2.195309 14 1 0 -1.738481 1.137041 2.190320 15 6 0 1.420700 1.141767 -0.232140 16 6 0 0.258775 0.725598 -1.061917 17 6 0 0.261618 -0.722102 -1.065209 18 6 0 1.421006 -1.139701 -0.235122 19 1 0 -0.010553 1.323119 -1.940645 20 1 0 -0.011882 -1.319520 -1.941698 21 8 0 2.083271 0.000819 0.258562 22 8 0 1.888120 -2.215044 0.107335 23 8 0 1.887998 2.216776 0.110889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428806 0.000000 3 C 2.503220 1.492255 0.000000 4 C 2.889246 2.515966 1.522615 0.000000 5 C 2.392478 2.694413 2.515176 1.491396 0.000000 6 C 1.367807 2.393153 2.889432 2.503031 1.427858 7 H 1.098874 2.194483 3.454564 3.973772 3.411736 8 H 2.192016 1.103943 2.210345 3.509978 3.791243 9 H 3.419282 2.151176 1.123484 2.180403 3.287006 10 H 3.850757 3.287259 2.179594 1.123456 2.151837 11 H 3.387466 3.788953 3.509236 2.211414 1.103234 12 H 2.161743 3.412216 3.974454 3.454964 2.193760 13 H 3.441438 3.261013 2.172302 1.125582 2.125996 14 H 2.958014 2.127878 1.125415 2.171855 3.260044 15 C 3.809803 2.789179 2.957724 3.501563 3.741541 16 C 2.624176 2.076938 2.795215 3.170913 2.878095 17 C 2.978752 2.866922 3.167875 2.805067 2.094703 18 C 4.197745 3.730268 3.496815 2.965300 2.800045 19 H 2.725818 2.444312 3.562894 4.093868 3.629545 20 H 3.319807 3.615759 4.088011 3.567912 2.456024 21 O 4.566737 3.680542 3.378778 3.384773 3.690735 22 O 5.180602 4.805496 4.349002 3.493712 3.350540 23 O 4.561434 3.343595 3.487870 4.353529 4.816115 6 7 8 9 10 6 C 0.000000 7 H 2.161915 0.000000 8 H 3.388614 2.517899 0.000000 9 H 3.850556 4.320783 2.503534 0.000000 10 H 3.419490 4.947731 4.178660 2.292247 0.000000 11 H 2.191959 4.324794 4.879357 4.176114 2.502830 12 H 1.098937 2.533920 4.325438 4.947658 4.321283 13 H 2.957140 4.440957 4.213311 2.905415 1.800331 14 H 3.442615 3.740081 2.585900 1.799899 2.903559 15 C 4.202876 4.549875 2.951028 2.449408 3.360030 16 C 2.982508 3.306988 2.505823 2.874971 3.412276 17 C 2.630919 3.822412 3.653608 3.404971 2.887070 18 C 3.811754 5.144455 4.453292 3.351016 2.461763 19 H 3.328295 3.044517 2.556261 3.716688 4.465424 20 H 2.727522 3.992415 4.405888 4.456495 3.724451 21 O 4.569960 5.467280 4.111122 2.808411 2.819374 22 O 4.561370 6.164674 5.595694 4.192282 2.734571 23 O 5.186309 5.177496 3.115930 2.725348 4.200903 11 12 13 14 15 11 H 0.000000 12 H 2.519060 0.000000 13 H 2.591841 3.740481 0.000000 14 H 4.215643 4.443434 2.266612 0.000000 15 C 4.459428 5.150201 4.591354 3.981050 0.000000 16 C 3.660190 3.827145 4.250994 3.838667 1.487210 17 C 2.517751 3.314371 3.850746 4.249150 2.347655 18 C 2.957295 4.552643 3.992264 4.587884 2.281470 19 H 4.414861 4.001548 5.112154 4.481656 2.236149 20 H 2.565082 3.047990 4.489845 5.107780 3.321568 21 O 4.116335 5.471194 4.437729 4.430404 1.407676 22 O 3.119463 5.178412 4.329673 5.359807 3.406156 23 O 5.601524 6.170808 5.361900 4.317547 1.221344 16 17 18 19 20 16 C 0.000000 17 C 1.447706 0.000000 18 C 2.348129 1.485805 0.000000 19 H 1.096236 2.241293 3.320189 0.000000 20 H 2.242716 1.095419 2.235600 2.642640 0.000000 21 O 2.365957 2.365039 1.408228 3.311961 3.312719 22 O 3.559394 2.499849 1.221406 4.507524 2.934366 23 O 2.500691 3.558837 3.406427 2.934606 4.508664 21 22 23 21 O 0.000000 22 O 2.229575 0.000000 23 O 2.229440 4.431821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.324867 -0.689921 -0.668136 2 6 0 1.324925 -1.349212 0.110928 3 6 0 0.973849 -0.763801 1.437903 4 6 0 0.983478 0.758780 1.441292 5 6 0 1.342681 1.345133 0.117877 6 6 0 2.332538 0.677862 -0.665519 7 1 0 2.981620 -1.275572 -1.326325 8 1 0 1.200250 -2.442102 0.017455 9 1 0 -0.030409 -1.143579 1.768740 10 1 0 -0.015945 1.148614 1.774959 11 1 0 1.219834 2.437214 0.020959 12 1 0 2.994098 1.258315 -1.323604 13 1 0 1.734338 1.124616 2.195817 14 1 0 1.719092 -1.141941 2.191682 15 6 0 -1.434133 -1.137086 -0.238526 16 6 0 -0.268795 -0.725119 -1.065608 17 6 0 -0.266801 0.722581 -1.069463 18 6 0 -1.426824 1.144369 -0.242386 19 1 0 0.000695 -1.323880 -1.943442 20 1 0 0.010840 1.318739 -1.945508 21 8 0 -2.094098 0.006257 0.250109 22 8 0 -1.891188 2.221397 0.098509 23 8 0 -1.905854 -2.210396 0.103769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2280384 0.8769792 0.6721648 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3342107525 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.558234619482E-01 A.U. after 19 cycles Convg = 0.3386D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.46D-01 Max=4.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.57D-02 Max=2.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.79D-03 Max=9.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.06D-03 Max=2.96D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.29D-04 Max=5.96D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.92D-05 Max=8.41D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.17D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.85D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 50 RMS=2.70D-07 Max=2.31D-06 LinEq1: Iter= 9 NonCon= 7 RMS=4.93D-08 Max=6.39D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.47D-09 Max=1.14D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001099033 0.002013758 0.001170029 2 6 0.024373317 -0.008401892 -0.019079462 3 6 -0.001370012 0.000193526 0.000809208 4 6 -0.001281165 -0.000087560 0.000880209 5 6 0.024507750 0.008660346 -0.019364543 6 6 -0.000986475 -0.001981939 0.001016707 7 1 0.000032210 0.000109507 0.000135170 8 1 -0.000351859 -0.001022834 0.000087423 9 1 0.000527416 -0.000076656 -0.000061155 10 1 0.000555442 -0.000067416 -0.000235875 11 1 -0.000374210 0.000762787 0.000166894 12 1 -0.000007147 -0.000114077 0.000185195 13 1 -0.000035618 0.000104161 -0.000018794 14 1 -0.000118908 -0.000066440 -0.000097855 15 6 0.000613497 0.000334684 -0.000334567 16 6 -0.023461240 0.009057790 0.017101630 17 6 -0.023447310 -0.009016108 0.017461739 18 6 0.000650057 -0.000356963 -0.000328752 19 1 0.000767843 -0.000748924 0.000352109 20 1 0.000547433 0.000669921 0.000246449 21 8 -0.000185190 -0.000001566 0.000107977 22 8 0.000075483 -0.000035655 -0.000076426 23 8 0.000067719 0.000071548 -0.000123311 ------------------------------------------------------------------- Cartesian Forces: Max 0.024507750 RMS 0.007579434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012820617 RMS 0.001877687 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03698 0.00015 0.00103 0.00229 0.00550 Eigenvalues --- 0.00715 0.00790 0.00984 0.01081 0.01151 Eigenvalues --- 0.01258 0.01416 0.01487 0.01645 0.01795 Eigenvalues --- 0.02003 0.02132 0.02245 0.02289 0.02765 Eigenvalues --- 0.02966 0.03104 0.03495 0.03538 0.03915 Eigenvalues --- 0.04924 0.05139 0.05332 0.05966 0.06577 Eigenvalues --- 0.06919 0.07478 0.08378 0.09855 0.10911 Eigenvalues --- 0.11122 0.11629 0.11902 0.15100 0.19434 Eigenvalues --- 0.24665 0.25948 0.26228 0.27826 0.28688 Eigenvalues --- 0.28727 0.29499 0.29611 0.31744 0.31883 Eigenvalues --- 0.34108 0.34944 0.35060 0.36607 0.36671 Eigenvalues --- 0.37468 0.39122 0.46571 0.48655 0.55765 Eigenvalues --- 0.66527 1.17073 1.17964 Eigenvectors required to have negative eigenvalues: R6 R16 R19 R22 R7 1 -0.41591 -0.40582 -0.23302 -0.22713 -0.20929 R17 D103 D100 D77 D114 1 -0.20403 -0.14159 0.14055 0.12994 -0.12772 RFO step: Lambda0=1.270508393D-02 Lambda=-3.01231316D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.02257108 RMS(Int)= 0.00105178 Iteration 2 RMS(Cart)= 0.00088448 RMS(Int)= 0.00059997 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00059997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70005 -0.00098 0.00000 -0.04494 -0.04463 2.65542 R2 2.58478 -0.00005 0.00000 0.03053 0.03097 2.61575 R3 2.07657 -0.00004 0.00000 0.00134 0.00134 2.07791 R4 2.81995 0.00109 0.00000 -0.00627 -0.00636 2.81359 R5 2.08615 0.00190 0.00000 -0.00240 -0.00193 2.08422 R6 3.92484 -0.01273 0.00000 0.15352 0.15296 4.07780 R7 4.61908 -0.00743 0.00000 0.00558 0.00570 4.62478 R8 2.87733 0.00007 0.00000 -0.00110 -0.00115 2.87618 R9 2.12308 -0.00071 0.00000 0.00062 0.00059 2.12366 R10 2.12673 -0.00001 0.00000 0.00170 0.00170 2.12843 R11 2.81833 0.00114 0.00000 -0.00334 -0.00372 2.81461 R12 2.12302 -0.00069 0.00000 0.00052 0.00050 2.12353 R13 2.12704 -0.00002 0.00000 0.00130 0.00130 2.12834 R14 2.69826 -0.00097 0.00000 -0.04165 -0.04155 2.65672 R15 2.08481 0.00207 0.00000 -0.00034 0.00005 2.08486 R16 3.95841 -0.01282 0.00000 0.09621 0.09610 4.05451 R17 4.64121 -0.00750 0.00000 -0.03069 -0.03065 4.61056 R18 2.07669 -0.00005 0.00000 0.00113 0.00113 2.07782 R19 4.73532 -0.00625 0.00000 0.09070 0.09007 4.82539 R20 4.62871 -0.00291 0.00000 -0.04539 -0.04501 4.58370 R21 4.65206 -0.00300 0.00000 -0.06289 -0.06253 4.58953 R22 4.75786 -0.00622 0.00000 0.05059 0.05006 4.80792 R23 2.81042 0.00082 0.00000 -0.00341 -0.00306 2.80736 R24 2.66012 -0.00006 0.00000 0.00374 0.00333 2.66345 R25 2.30801 0.00005 0.00000 -0.00035 -0.00035 2.30766 R26 2.73577 0.00150 0.00000 -0.04830 -0.04816 2.68761 R27 2.07158 0.00255 0.00000 -0.00665 -0.00611 2.06548 R28 2.80776 0.00085 0.00000 0.00109 0.00133 2.80909 R29 2.07004 0.00271 0.00000 -0.00409 -0.00366 2.06638 R30 2.66117 -0.00007 0.00000 0.00196 0.00149 2.66266 R31 2.30812 0.00004 0.00000 -0.00054 -0.00054 2.30758 A1 2.05364 -0.00021 0.00000 0.00728 0.00696 2.06060 A2 2.09317 -0.00005 0.00000 0.00841 0.00819 2.10135 A3 2.13027 0.00029 0.00000 -0.01983 -0.01998 2.11029 A4 2.05838 0.00003 0.00000 0.02878 0.02706 2.08545 A5 2.08252 -0.00074 0.00000 0.01745 0.01557 2.09809 A6 1.66041 -0.00044 0.00000 -0.04223 -0.04162 1.61879 A7 1.48679 -0.00085 0.00000 -0.03855 -0.03765 1.44914 A8 2.02316 -0.00085 0.00000 0.00335 0.00160 2.02476 A9 1.77759 0.00109 0.00000 -0.02717 -0.02661 1.75098 A10 2.23427 0.00239 0.00000 -0.02661 -0.02731 2.20696 A11 1.44840 0.00126 0.00000 -0.02580 -0.02492 1.42348 A12 1.97445 -0.00056 0.00000 0.00541 0.00519 1.97964 A13 1.91723 0.00041 0.00000 0.00563 0.00562 1.92285 A14 1.88388 0.00014 0.00000 -0.00822 -0.00806 1.87582 A15 1.92093 0.00036 0.00000 0.00061 0.00053 1.92146 A16 1.90743 0.00011 0.00000 -0.00202 -0.00202 1.90542 A17 1.85575 -0.00047 0.00000 -0.00211 -0.00198 1.85376 A18 1.97436 -0.00057 0.00000 0.00570 0.00531 1.97967 A19 1.91987 0.00043 0.00000 0.00173 0.00185 1.92172 A20 1.90787 0.00007 0.00000 -0.00280 -0.00274 1.90512 A21 1.91918 0.00037 0.00000 0.00376 0.00377 1.92295 A22 1.88219 0.00018 0.00000 -0.00674 -0.00661 1.87558 A23 1.85622 -0.00048 0.00000 -0.00238 -0.00233 1.85390 A24 2.06019 0.00003 0.00000 0.02407 0.02288 2.08307 A25 2.02675 -0.00087 0.00000 -0.00277 -0.00361 2.02314 A26 1.77326 0.00109 0.00000 -0.01688 -0.01642 1.75684 A27 2.22771 0.00243 0.00000 -0.01272 -0.01322 2.21448 A28 2.08472 -0.00068 0.00000 0.01339 0.01257 2.09729 A29 1.65367 -0.00043 0.00000 -0.03147 -0.03102 1.62265 A30 1.48064 -0.00087 0.00000 -0.02917 -0.02841 1.45223 A31 1.44693 0.00128 0.00000 -0.02342 -0.02284 1.42409 A32 2.05384 -0.00022 0.00000 0.00679 0.00629 2.06013 A33 2.12989 0.00030 0.00000 -0.01919 -0.01924 2.11065 A34 2.09330 -0.00005 0.00000 0.00829 0.00818 2.10148 A35 1.84425 -0.00216 0.00000 0.01317 0.01295 1.85720 A36 1.83989 -0.00213 0.00000 0.01224 0.01207 1.85197 A37 1.57822 -0.00019 0.00000 0.03204 0.03222 1.61044 A38 1.55717 -0.00020 0.00000 -0.01638 -0.01627 1.54090 A39 1.56014 0.00064 0.00000 -0.01213 -0.01238 1.54776 A40 1.91285 0.00035 0.00000 -0.00682 -0.00629 1.90656 A41 2.34890 -0.00035 0.00000 0.00458 0.00426 2.35316 A42 2.02129 0.00001 0.00000 0.00237 0.00213 2.02342 A43 1.77521 0.00055 0.00000 -0.03458 -0.03458 1.74064 A44 1.87647 0.00054 0.00000 -0.00416 -0.00442 1.87205 A45 1.60000 0.00019 0.00000 -0.03120 -0.03132 1.56868 A46 2.32614 0.00143 0.00000 -0.01177 -0.01192 2.31422 A47 1.39767 0.00069 0.00000 -0.06362 -0.06220 1.33547 A48 1.85414 -0.00038 0.00000 0.01032 0.00985 1.86399 A49 2.07906 -0.00093 0.00000 0.02397 0.01948 2.09854 A50 2.14566 -0.00047 0.00000 0.04175 0.03943 2.18509 A51 1.87208 0.00056 0.00000 0.00358 0.00334 1.87542 A52 1.77214 0.00057 0.00000 -0.03055 -0.03062 1.74152 A53 2.31948 0.00148 0.00000 0.00002 -0.00014 2.31934 A54 1.59739 0.00017 0.00000 -0.02854 -0.02863 1.56876 A55 1.39598 0.00067 0.00000 -0.05952 -0.05842 1.33756 A56 1.85597 -0.00037 0.00000 0.00714 0.00705 1.86301 A57 2.14922 -0.00050 0.00000 0.03530 0.03369 2.18292 A58 2.08124 -0.00087 0.00000 0.01937 0.01612 2.09736 A59 1.57999 -0.00021 0.00000 0.02951 0.02970 1.60969 A60 1.55716 -0.00020 0.00000 -0.01526 -0.01526 1.54190 A61 1.55845 0.00064 0.00000 -0.01006 -0.01023 1.54823 A62 1.91261 0.00033 0.00000 -0.00635 -0.00600 1.90660 A63 2.34972 -0.00032 0.00000 0.00299 0.00279 2.35251 A64 2.02072 -0.00001 0.00000 0.00349 0.00331 2.02403 A65 1.88902 0.00004 0.00000 -0.00418 -0.00452 1.88450 D1 -0.67639 -0.00135 0.00000 0.06416 0.06477 -0.61161 D2 2.99033 0.00206 0.00000 -0.03761 -0.03830 2.95204 D3 1.17924 -0.00033 0.00000 0.01538 0.01538 1.19462 D4 1.60847 0.00096 0.00000 0.01843 0.01751 1.62598 D5 2.58126 -0.00165 0.00000 0.10473 0.10568 2.68694 D6 -0.03520 0.00176 0.00000 0.00296 0.00261 -0.03259 D7 -1.84630 -0.00063 0.00000 0.05596 0.05629 -1.79001 D8 -1.41706 0.00065 0.00000 0.05900 0.05842 -1.35864 D9 0.00241 0.00000 0.00000 -0.00323 -0.00317 -0.00077 D10 -3.01997 -0.00032 0.00000 0.03568 0.03536 -2.98461 D11 3.02531 0.00029 0.00000 -0.04267 -0.04229 2.98302 D12 0.00293 -0.00003 0.00000 -0.00376 -0.00376 -0.00083 D13 0.64621 0.00118 0.00000 -0.06348 -0.06403 0.58218 D14 2.80027 0.00155 0.00000 -0.05460 -0.05532 2.74495 D15 -1.46652 0.00129 0.00000 -0.05868 -0.05918 -1.52571 D16 -3.00287 -0.00210 0.00000 0.03873 0.03860 -2.96428 D17 -0.84882 -0.00172 0.00000 0.04761 0.04731 -0.80151 D18 1.16757 -0.00198 0.00000 0.04354 0.04345 1.21102 D19 -1.14102 0.00104 0.00000 -0.00721 -0.00729 -1.14832 D20 1.01303 0.00142 0.00000 0.00167 0.00142 1.01446 D21 3.02943 0.00116 0.00000 -0.00240 -0.00244 3.02698 D22 -1.22297 0.00052 0.00000 -0.01282 -0.01249 -1.23546 D23 0.93109 0.00090 0.00000 -0.00394 -0.00377 0.92731 D24 2.94748 0.00064 0.00000 -0.00801 -0.00764 2.93984 D25 -2.97203 -0.00027 0.00000 -0.00463 -0.00449 -2.97652 D26 -1.02780 -0.00026 0.00000 -0.00920 -0.00929 -1.03709 D27 -0.87824 -0.00012 0.00000 0.00696 0.00730 -0.87094 D28 1.06599 -0.00011 0.00000 0.00239 0.00250 1.06849 D29 -0.00068 -0.00001 0.00000 0.00671 0.00660 0.00592 D30 2.15301 0.00038 0.00000 0.01700 0.01679 2.16979 D31 -2.09815 0.00008 0.00000 0.01349 0.01344 -2.08470 D32 -2.15270 -0.00042 0.00000 -0.00497 -0.00492 -2.15761 D33 0.00100 -0.00003 0.00000 0.00533 0.00527 0.00627 D34 2.03303 -0.00033 0.00000 0.00182 0.00193 2.03495 D35 2.09867 -0.00013 0.00000 -0.00159 -0.00165 2.09702 D36 -2.03082 0.00027 0.00000 0.00870 0.00853 -2.02229 D37 0.00121 -0.00003 0.00000 0.00519 0.00519 0.00640 D38 -0.71380 0.00075 0.00000 -0.02383 -0.02370 -0.73750 D39 1.47130 0.00058 0.00000 -0.01256 -0.01271 1.45859 D40 -2.74795 0.00063 0.00000 -0.01585 -0.01595 -2.76390 D41 -0.64477 -0.00115 0.00000 0.05293 0.05325 -0.59152 D42 2.98848 0.00215 0.00000 -0.02150 -0.02127 2.96722 D43 1.13256 -0.00100 0.00000 0.01369 0.01385 1.14641 D44 1.21182 -0.00051 0.00000 0.02278 0.02248 1.23430 D45 -2.79884 -0.00158 0.00000 0.04376 0.04412 -2.75472 D46 0.83442 0.00172 0.00000 -0.03067 -0.03041 0.80401 D47 -1.02150 -0.00143 0.00000 0.00453 0.00471 -1.01679 D48 -0.94225 -0.00094 0.00000 0.01361 0.01334 -0.92891 D49 1.46729 -0.00130 0.00000 0.04835 0.04857 1.51586 D50 -1.18264 0.00200 0.00000 -0.02608 -0.02595 -1.20860 D51 -3.03856 -0.00115 0.00000 0.00911 0.00916 -3.02940 D52 -2.95931 -0.00066 0.00000 0.01820 0.01780 -2.94151 D53 -1.46229 -0.00057 0.00000 -0.00029 -0.00016 -1.46245 D54 0.72332 -0.00074 0.00000 0.01084 0.01062 0.73394 D55 2.75674 -0.00061 0.00000 0.00348 0.00345 2.76019 D56 0.67311 0.00133 0.00000 -0.05740 -0.05774 0.61536 D57 -2.58509 0.00167 0.00000 -0.09742 -0.09802 -2.68311 D58 -2.97684 -0.00212 0.00000 0.01507 0.01553 -2.96131 D59 0.04814 -0.00178 0.00000 -0.02495 -0.02474 0.02341 D60 -1.17404 0.00031 0.00000 -0.02541 -0.02549 -1.19954 D61 1.85094 0.00065 0.00000 -0.06544 -0.06577 1.78518 D62 -1.60076 -0.00100 0.00000 -0.03227 -0.03162 -1.63238 D63 1.42422 -0.00066 0.00000 -0.07229 -0.07189 1.35234 D64 -1.06220 0.00010 0.00000 -0.00613 -0.00619 -1.06839 D65 0.88125 0.00012 0.00000 -0.00969 -0.00989 0.87136 D66 1.03058 0.00025 0.00000 0.00641 0.00609 1.03667 D67 2.97403 0.00027 0.00000 0.00285 0.00239 2.97642 D68 0.07885 0.00058 0.00000 -0.00538 -0.00503 0.07383 D69 -1.83393 0.00023 0.00000 0.00187 0.00202 -1.83190 D70 2.42773 0.00023 0.00000 -0.00105 -0.00098 2.42675 D71 -0.08089 -0.00060 0.00000 0.00646 0.00630 -0.07459 D72 1.83163 -0.00027 0.00000 -0.00029 -0.00040 1.83123 D73 -2.43057 -0.00028 0.00000 0.00372 0.00370 -2.42687 D74 0.38825 0.00050 0.00000 -0.00242 -0.00270 0.38555 D75 0.80582 0.00134 0.00000 -0.01101 -0.01092 0.79490 D76 -1.57285 -0.00018 0.00000 0.01243 0.01263 -1.56022 D77 2.19461 0.00230 0.00000 -0.10324 -0.10347 2.09114 D78 1.94722 0.00022 0.00000 -0.00842 -0.00873 1.93849 D79 2.36479 0.00106 0.00000 -0.01701 -0.01695 2.34785 D80 -0.01388 -0.00047 0.00000 0.00643 0.00660 -0.00727 D81 -2.52960 0.00202 0.00000 -0.10924 -0.10949 -2.63909 D82 -1.17490 -0.00021 0.00000 -0.01696 -0.01727 -1.19217 D83 -0.75733 0.00063 0.00000 -0.02555 -0.02549 -0.78282 D84 -3.13600 -0.00090 0.00000 -0.00211 -0.00194 -3.13794 D85 0.63146 0.00159 0.00000 -0.11778 -0.11804 0.51343 D86 1.59339 0.00050 0.00000 0.02255 0.02266 1.61604 D87 0.01956 0.00078 0.00000 -0.00572 -0.00588 0.01368 D88 -3.13743 0.00112 0.00000 0.00109 0.00091 -3.13653 D89 -0.00152 0.00001 0.00000 0.00175 0.00175 0.00023 D90 -0.00061 0.00007 0.00000 -0.00339 -0.00338 -0.00398 D91 -1.88681 -0.00070 0.00000 0.03163 0.03185 -1.85496 D92 1.89921 0.00209 0.00000 -0.06182 -0.06242 1.83679 D93 -0.00401 -0.00007 0.00000 0.00859 0.00854 0.00453 D94 -0.00309 -0.00001 0.00000 0.00345 0.00342 0.00033 D95 -1.88929 -0.00078 0.00000 0.03847 0.03865 -1.85065 D96 1.89672 0.00201 0.00000 -0.05498 -0.05563 1.84110 D97 1.88825 0.00070 0.00000 -0.03449 -0.03480 1.85345 D98 1.88916 0.00075 0.00000 -0.03963 -0.03992 1.84924 D99 0.00296 -0.00002 0.00000 -0.00461 -0.00469 -0.00173 D100 -2.49421 0.00278 0.00000 -0.09806 -0.09897 -2.59317 D101 -1.90910 -0.00211 0.00000 0.07810 0.07890 -1.83021 D102 -1.90819 -0.00206 0.00000 0.07295 0.07377 -1.83441 D103 2.48879 -0.00283 0.00000 0.10797 0.10900 2.59780 D104 -0.00837 -0.00003 0.00000 0.01452 0.01473 0.00636 D105 -0.38724 -0.00051 0.00000 0.00155 0.00172 -0.38552 D106 -1.94684 -0.00023 0.00000 0.00728 0.00756 -1.93928 D107 1.17529 0.00019 0.00000 0.01655 0.01679 1.19208 D108 -0.80237 -0.00136 0.00000 0.00604 0.00591 -0.79646 D109 -2.36197 -0.00108 0.00000 0.01177 0.01176 -2.35021 D110 0.76016 -0.00066 0.00000 0.02104 0.02098 0.78115 D111 1.56845 0.00021 0.00000 -0.00430 -0.00448 1.56396 D112 0.00885 0.00049 0.00000 0.00143 0.00136 0.01021 D113 3.13098 0.00091 0.00000 0.01070 0.01059 3.14156 D114 -2.18759 -0.00230 0.00000 0.09205 0.09220 -2.09539 D115 2.53600 -0.00202 0.00000 0.09778 0.09804 2.63404 D116 -0.62506 -0.00160 0.00000 0.10705 0.10727 -0.51779 D117 -1.59336 -0.00050 0.00000 -0.02328 -0.02334 -1.61669 D118 -0.01765 -0.00079 0.00000 0.00269 0.00287 -0.01478 D119 3.13932 -0.00112 0.00000 -0.00465 -0.00443 3.13489 Item Value Threshold Converged? Maximum Force 0.012821 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.117392 0.001800 NO RMS Displacement 0.022504 0.001200 NO Predicted change in Energy= 5.679992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323149 0.692629 -0.665219 2 6 0 -1.378449 1.354641 0.137173 3 6 0 -0.984176 0.762387 1.445062 4 6 0 -0.984746 -0.759620 1.444825 5 6 0 -1.371853 -1.351426 0.133985 6 6 0 -2.320448 -0.691562 -0.666782 7 1 0 -2.939198 1.257093 -1.380026 8 1 0 -1.226802 2.442140 0.033306 9 1 0 0.024297 1.148010 1.756815 10 1 0 0.021306 -1.146340 1.762720 11 1 0 -1.222411 -2.439878 0.033355 12 1 0 -2.934722 -1.257125 -1.382170 13 1 0 -1.720882 -1.129030 2.213020 14 1 0 -1.715056 1.132435 2.218020 15 6 0 1.407473 1.138522 -0.235726 16 6 0 0.272727 0.709230 -1.093073 17 6 0 0.270472 -0.712989 -1.090180 18 6 0 1.406375 -1.141274 -0.232277 19 1 0 -0.058335 1.338057 -1.923514 20 1 0 -0.057952 -1.342479 -1.921793 21 8 0 2.061000 -0.001179 0.274659 22 8 0 1.863076 -2.219017 0.115609 23 8 0 1.864843 2.216442 0.110881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405188 0.000000 3 C 2.500200 1.488889 0.000000 4 C 2.890093 2.516954 1.522007 0.000000 5 C 2.392038 2.706077 2.517423 1.489425 0.000000 6 C 1.384194 2.391789 2.891276 2.499523 1.405873 7 H 1.099584 2.178841 3.471019 3.983315 3.398995 8 H 2.179611 1.102922 2.207599 3.507456 3.797672 9 H 3.403546 2.152588 1.123794 2.180496 3.290896 10 H 3.843588 3.294939 2.180628 1.123722 2.153075 11 H 3.392967 3.799145 3.507731 2.207260 1.103262 12 H 2.165543 3.398781 3.984507 3.470132 2.179490 13 H 3.459108 3.255000 2.170243 1.126269 2.119827 14 H 2.979308 2.119577 1.126315 2.170497 3.260453 15 C 3.781644 2.819064 2.947289 3.485673 3.749825 16 C 2.630952 2.157879 2.832801 3.190563 2.908026 17 C 2.980474 2.915549 3.190349 2.829134 2.145556 18 C 4.178515 3.757836 3.485990 2.945470 2.810136 19 H 2.670069 2.447327 3.540605 4.074825 3.632072 20 H 3.294202 3.641087 4.077262 3.540168 2.439803 21 O 4.537125 3.699589 3.350518 3.349790 3.691535 22 O 5.158668 4.824830 4.331634 3.465075 3.349302 23 O 4.523673 3.355940 3.465721 4.330879 4.817304 6 7 8 9 10 6 C 0.000000 7 H 2.165369 0.000000 8 H 3.392089 2.516773 0.000000 9 H 3.841312 4.316709 2.492088 0.000000 10 H 3.404867 4.941450 4.174426 2.294360 0.000000 11 H 2.180020 4.314232 4.882020 4.171036 2.492144 12 H 1.099533 2.514223 4.313366 4.938998 4.317489 13 H 2.973906 4.481948 4.212899 2.904942 1.799525 14 H 3.466345 3.802631 2.593587 1.799528 2.900873 15 C 4.175214 4.496335 2.951475 2.425590 3.337041 16 C 2.978002 3.270926 2.553487 2.894151 3.414954 17 C 2.625374 3.777197 3.668636 3.410176 2.896363 18 C 3.778921 5.094457 4.454774 3.332784 2.428673 19 H 3.288751 2.932798 2.532482 3.686159 4.445998 20 H 2.667889 3.918274 4.417235 4.443136 3.690581 21 O 4.534316 5.415091 4.103376 2.768678 2.772376 22 O 4.521850 6.114091 5.592897 4.172713 2.693646 23 O 5.155376 5.120738 3.100842 2.690400 4.175584 11 12 13 14 15 11 H 0.000000 12 H 2.516868 0.000000 13 H 2.591859 3.796736 0.000000 14 H 4.216264 4.489872 2.261478 0.000000 15 C 4.449005 5.090002 4.574359 3.971284 0.000000 16 C 3.663490 3.773308 4.275971 3.885064 1.485593 17 C 2.544244 3.264140 3.879395 4.276926 2.334729 18 C 2.944053 4.492304 3.969806 4.573515 2.279799 19 H 4.411032 3.911729 5.095243 4.465346 2.244334 20 H 2.526431 2.928188 4.461790 5.099926 3.338512 21 O 4.097105 5.411073 4.396808 4.395490 1.409436 22 O 3.094476 5.117367 4.293246 5.334359 3.406476 23 O 5.587349 6.109884 5.335597 4.293108 1.221161 16 17 18 19 20 16 C 0.000000 17 C 1.422223 0.000000 18 C 2.334629 1.486506 0.000000 19 H 1.093004 2.238157 3.339572 0.000000 20 H 2.237328 1.093481 2.244816 2.680537 0.000000 21 O 2.360782 2.361238 1.409019 3.334231 3.333683 22 O 3.544679 2.501687 1.221118 4.527982 2.934224 23 O 2.501205 3.544874 3.406201 2.934099 4.527121 21 22 23 21 O 0.000000 22 O 2.232325 0.000000 23 O 2.232296 4.435462 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309637 0.688057 -0.664973 2 6 0 -1.364552 1.351912 0.135441 3 6 0 -0.966031 0.760186 1.442282 4 6 0 -0.963309 -0.761819 1.441659 5 6 0 -1.352109 -1.354133 0.131550 6 6 0 -2.303944 -0.696124 -0.666895 7 1 0 -2.928526 1.251365 -1.378237 8 1 0 -1.215495 2.439762 0.031508 9 1 0 0.042310 1.147913 1.751844 10 1 0 0.044297 -1.146439 1.757172 11 1 0 -1.200541 -2.442235 0.030304 12 1 0 -2.918615 -1.262837 -1.381031 13 1 0 -1.696898 -1.133013 2.211428 14 1 0 -1.695954 1.128459 2.216990 15 6 0 1.420978 1.141916 -0.243834 16 6 0 0.285220 0.710382 -1.098713 17 6 0 0.286048 -0.711838 -1.096176 18 6 0 1.424819 -1.137878 -0.240962 19 1 0 -0.049086 1.338699 -1.928241 20 1 0 -0.042899 -1.341831 -1.927202 21 8 0 2.078125 0.003504 0.264777 22 8 0 1.884640 -2.214717 0.105613 23 8 0 1.876799 2.220737 0.102009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201504 0.8827641 0.6771141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6600078752 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.506030426030E-01 A.U. after 19 cycles Convg = 0.3548D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.97D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.59D-03 Max=1.20D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.94D-03 Max=5.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=6.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.17D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.32D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.12D-05 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=2.92D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.85D-08 Max=7.18D-07 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.68D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.59D-09 Max=3.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000575674 0.005175725 0.001408974 2 6 0.006505553 -0.002663240 -0.007653465 3 6 -0.000707884 0.000053178 0.000651412 4 6 -0.000717937 -0.000080029 0.000581033 5 6 0.006027452 0.002442981 -0.007290094 6 6 0.000536699 -0.005190615 0.001543482 7 1 -0.000034065 0.000100243 0.000150759 8 1 -0.000274226 -0.000551044 0.000106432 9 1 0.000316125 -0.000024890 -0.000053241 10 1 0.000347658 0.000067050 -0.000095299 11 1 -0.000224768 0.000692353 0.000035975 12 1 -0.000027949 -0.000100176 0.000141964 13 1 -0.000022727 0.000032732 -0.000071348 14 1 -0.000016667 -0.000058350 -0.000071943 15 6 0.000705150 0.000847342 0.000621406 16 6 -0.006916406 0.000655149 0.004870198 17 6 -0.006634558 -0.000618467 0.004546857 18 6 0.000669011 -0.000801838 0.000599644 19 1 -0.000142376 -0.000141505 0.000268442 20 1 -0.000006440 0.000178410 0.000314912 21 8 -0.000021802 -0.000008210 0.000020946 22 8 0.000018766 0.000201026 -0.000310009 23 8 0.000045716 -0.000207824 -0.000317037 ------------------------------------------------------------------- Cartesian Forces: Max 0.007653465 RMS 0.002425159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003540146 RMS 0.000630863 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.04804 0.00079 0.00235 0.00413 0.00558 Eigenvalues --- 0.00725 0.00813 0.00986 0.01051 0.01108 Eigenvalues --- 0.01142 0.01369 0.01429 0.01547 0.01714 Eigenvalues --- 0.01935 0.02144 0.02243 0.02268 0.02742 Eigenvalues --- 0.02749 0.03085 0.03469 0.03509 0.03768 Eigenvalues --- 0.05006 0.05075 0.05353 0.05933 0.06625 Eigenvalues --- 0.06974 0.07604 0.08363 0.09683 0.10962 Eigenvalues --- 0.11157 0.11709 0.11871 0.14983 0.19637 Eigenvalues --- 0.25154 0.26247 0.26721 0.28025 0.28736 Eigenvalues --- 0.29045 0.29967 0.30177 0.31993 0.32381 Eigenvalues --- 0.34231 0.35094 0.35158 0.36607 0.36668 Eigenvalues --- 0.37064 0.38820 0.48801 0.50700 0.56186 Eigenvalues --- 0.66397 1.16980 1.17876 Eigenvectors required to have negative eigenvalues: R16 R6 R22 R19 R17 1 0.41003 0.40395 0.23205 0.22900 0.19614 R7 D100 D103 D114 D77 1 0.19321 -0.14247 0.14178 0.13188 -0.13045 RFO step: Lambda0=7.878188362D-04 Lambda=-4.29534612D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00702405 RMS(Int)= 0.00014062 Iteration 2 RMS(Cart)= 0.00009793 RMS(Int)= 0.00008598 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65542 -0.00215 0.00000 -0.02009 -0.02008 2.63534 R2 2.61575 0.00339 0.00000 0.02257 0.02260 2.63835 R3 2.07791 -0.00003 0.00000 -0.00014 -0.00014 2.07777 R4 2.81359 0.00070 0.00000 0.00173 0.00168 2.81527 R5 2.08422 0.00013 0.00000 -0.00121 -0.00116 2.08306 R6 4.07780 -0.00354 0.00000 0.01921 0.01925 4.09705 R7 4.62478 -0.00237 0.00000 -0.04315 -0.04323 4.58155 R8 2.87618 0.00026 0.00000 0.00014 0.00015 2.87632 R9 2.12366 -0.00002 0.00000 0.00038 0.00039 2.12405 R10 2.12843 -0.00006 0.00000 -0.00028 -0.00028 2.12815 R11 2.81461 0.00064 0.00000 0.00044 0.00046 2.81507 R12 2.12353 -0.00002 0.00000 0.00054 0.00054 2.12407 R13 2.12834 -0.00004 0.00000 -0.00015 -0.00015 2.12819 R14 2.65672 -0.00219 0.00000 -0.02173 -0.02171 2.63500 R15 2.08486 0.00001 0.00000 -0.00198 -0.00192 2.08294 R16 4.05451 -0.00338 0.00000 0.04798 0.04795 4.10247 R17 4.61056 -0.00227 0.00000 -0.02534 -0.02540 4.58516 R18 2.07782 -0.00003 0.00000 -0.00002 -0.00002 2.07780 R19 4.82539 -0.00172 0.00000 0.00868 0.00863 4.83403 R20 4.58370 -0.00091 0.00000 -0.01797 -0.01793 4.56577 R21 4.58953 -0.00091 0.00000 -0.02160 -0.02158 4.56795 R22 4.80792 -0.00168 0.00000 0.03000 0.02992 4.83785 R23 2.80736 0.00096 0.00000 0.00484 0.00487 2.81223 R24 2.66345 -0.00004 0.00000 0.00032 0.00026 2.66371 R25 2.30766 -0.00026 0.00000 -0.00113 -0.00113 2.30653 R26 2.68761 -0.00042 0.00000 -0.02275 -0.02272 2.66490 R27 2.06548 0.00082 0.00000 -0.00087 -0.00076 2.06471 R28 2.80909 0.00091 0.00000 0.00265 0.00267 2.81176 R29 2.06638 0.00071 0.00000 -0.00198 -0.00184 2.06454 R30 2.66266 -0.00004 0.00000 0.00131 0.00125 2.66391 R31 2.30758 -0.00026 0.00000 -0.00103 -0.00103 2.30655 A1 2.06060 -0.00026 0.00000 0.00091 0.00090 2.06150 A2 2.10135 0.00001 0.00000 0.00619 0.00616 2.10751 A3 2.11029 0.00025 0.00000 -0.00872 -0.00874 2.10155 A4 2.08545 0.00008 0.00000 0.00334 0.00330 2.08875 A5 2.09809 -0.00027 0.00000 0.00456 0.00455 2.10264 A6 1.61879 0.00003 0.00000 -0.00035 -0.00037 1.61841 A7 1.44914 -0.00018 0.00000 -0.00101 -0.00093 1.44821 A8 2.02476 -0.00022 0.00000 -0.00273 -0.00276 2.02200 A9 1.75098 0.00018 0.00000 -0.00753 -0.00747 1.74351 A10 2.20696 0.00062 0.00000 -0.00307 -0.00319 2.20377 A11 1.42348 0.00047 0.00000 -0.00677 -0.00672 1.41677 A12 1.97964 -0.00014 0.00000 0.00146 0.00144 1.98108 A13 1.92285 0.00008 0.00000 0.00134 0.00134 1.92419 A14 1.87582 0.00004 0.00000 -0.00275 -0.00275 1.87307 A15 1.92146 0.00006 0.00000 -0.00102 -0.00102 1.92044 A16 1.90542 0.00011 0.00000 -0.00032 -0.00031 1.90510 A17 1.85376 -0.00015 0.00000 0.00123 0.00124 1.85500 A18 1.97967 -0.00011 0.00000 0.00144 0.00143 1.98110 A19 1.92172 0.00001 0.00000 -0.00121 -0.00125 1.92047 A20 1.90512 0.00013 0.00000 -0.00001 -0.00001 1.90512 A21 1.92295 0.00010 0.00000 0.00122 0.00125 1.92420 A22 1.87558 0.00000 0.00000 -0.00261 -0.00260 1.87298 A23 1.85390 -0.00013 0.00000 0.00112 0.00113 1.85502 A24 2.08307 0.00010 0.00000 0.00616 0.00604 2.08911 A25 2.02314 -0.00020 0.00000 -0.00058 -0.00073 2.02241 A26 1.75684 0.00015 0.00000 -0.01424 -0.01414 1.74270 A27 2.21448 0.00056 0.00000 -0.01168 -0.01188 2.20260 A28 2.09729 -0.00029 0.00000 0.00576 0.00562 2.10291 A29 1.62265 0.00002 0.00000 -0.00547 -0.00549 1.61716 A30 1.45223 -0.00017 0.00000 -0.00548 -0.00535 1.44688 A31 1.42409 0.00045 0.00000 -0.00738 -0.00731 1.41678 A32 2.06013 -0.00026 0.00000 0.00145 0.00144 2.06157 A33 2.11065 0.00024 0.00000 -0.00915 -0.00917 2.10148 A34 2.10148 0.00002 0.00000 0.00608 0.00605 2.10753 A35 1.85720 -0.00049 0.00000 0.00598 0.00598 1.86317 A36 1.85197 -0.00047 0.00000 0.01097 0.01097 1.86294 A37 1.61044 -0.00016 0.00000 0.00227 0.00228 1.61272 A38 1.54090 -0.00001 0.00000 -0.00233 -0.00234 1.53855 A39 1.54776 0.00031 0.00000 0.00897 0.00896 1.55672 A40 1.90656 0.00005 0.00000 -0.00323 -0.00320 1.90336 A41 2.35316 -0.00006 0.00000 0.00046 0.00040 2.35356 A42 2.02342 0.00002 0.00000 0.00288 0.00284 2.02626 A43 1.74064 0.00015 0.00000 -0.00319 -0.00323 1.73740 A44 1.87205 0.00035 0.00000 0.00339 0.00337 1.87542 A45 1.56868 0.00003 0.00000 -0.00496 -0.00497 1.56371 A46 2.31422 0.00050 0.00000 0.00255 0.00254 2.31677 A47 1.33547 0.00011 0.00000 -0.02987 -0.02974 1.30573 A48 1.86399 -0.00005 0.00000 0.00314 0.00312 1.86710 A49 2.09854 -0.00023 0.00000 0.00295 0.00249 2.10103 A50 2.18509 -0.00013 0.00000 0.01308 0.01286 2.19795 A51 1.87542 0.00032 0.00000 -0.00051 -0.00054 1.87489 A52 1.74152 0.00014 0.00000 -0.00484 -0.00489 1.73663 A53 2.31934 0.00044 0.00000 -0.00348 -0.00348 2.31586 A54 1.56876 0.00004 0.00000 -0.00588 -0.00588 1.56288 A55 1.33756 0.00011 0.00000 -0.03209 -0.03193 1.30563 A56 1.86301 -0.00004 0.00000 0.00442 0.00437 1.86738 A57 2.18292 -0.00008 0.00000 0.01581 0.01543 2.19835 A58 2.09736 -0.00027 0.00000 0.00470 0.00397 2.10133 A59 1.60969 -0.00015 0.00000 0.00348 0.00346 1.61315 A60 1.54190 -0.00001 0.00000 -0.00357 -0.00355 1.53836 A61 1.54823 0.00029 0.00000 0.00812 0.00810 1.55632 A62 1.90660 0.00007 0.00000 -0.00333 -0.00327 1.90334 A63 2.35251 -0.00008 0.00000 0.00131 0.00123 2.35374 A64 2.02403 0.00002 0.00000 0.00211 0.00208 2.02611 A65 1.88450 -0.00003 0.00000 -0.00102 -0.00104 1.88346 D1 -0.61161 -0.00056 0.00000 0.01093 0.01093 -0.60068 D2 2.95204 0.00060 0.00000 -0.00228 -0.00233 2.94970 D3 1.19462 -0.00032 0.00000 0.00258 0.00262 1.19724 D4 1.62598 0.00008 0.00000 0.00764 0.00752 1.63350 D5 2.68694 -0.00057 0.00000 0.02330 0.02334 2.71029 D6 -0.03259 0.00060 0.00000 0.01008 0.01008 -0.02251 D7 -1.79001 -0.00032 0.00000 0.01494 0.01503 -1.77497 D8 -1.35864 0.00008 0.00000 0.02000 0.01993 -1.33872 D9 -0.00077 0.00000 0.00000 0.00125 0.00125 0.00048 D10 -2.98461 0.00005 0.00000 0.01224 0.01219 -2.97243 D11 2.98302 -0.00002 0.00000 -0.00977 -0.00972 2.97330 D12 -0.00083 0.00003 0.00000 0.00122 0.00122 0.00039 D13 0.58218 0.00059 0.00000 -0.00743 -0.00743 0.57475 D14 2.74495 0.00063 0.00000 -0.00667 -0.00668 2.73827 D15 -1.52571 0.00052 0.00000 -0.00603 -0.00604 -1.53175 D16 -2.96428 -0.00054 0.00000 0.00689 0.00688 -2.95740 D17 -0.80151 -0.00050 0.00000 0.00765 0.00763 -0.79387 D18 1.21102 -0.00061 0.00000 0.00829 0.00827 1.21929 D19 -1.14832 0.00042 0.00000 -0.00340 -0.00339 -1.15170 D20 1.01446 0.00046 0.00000 -0.00264 -0.00263 1.01183 D21 3.02698 0.00035 0.00000 -0.00200 -0.00199 3.02499 D22 -1.23546 0.00031 0.00000 -0.00662 -0.00659 -1.24205 D23 0.92731 0.00035 0.00000 -0.00586 -0.00583 0.92148 D24 2.93984 0.00024 0.00000 -0.00522 -0.00519 2.93465 D25 -2.97652 -0.00029 0.00000 -0.00208 -0.00202 -2.97854 D26 -1.03709 -0.00018 0.00000 0.00110 0.00110 -1.03599 D27 -0.87094 -0.00018 0.00000 0.00005 0.00008 -0.87086 D28 1.06849 -0.00006 0.00000 0.00323 0.00320 1.07169 D29 0.00592 -0.00002 0.00000 -0.00636 -0.00635 -0.00043 D30 2.16979 0.00004 0.00000 -0.00463 -0.00462 2.16517 D31 -2.08470 -0.00003 0.00000 -0.00397 -0.00397 -2.08867 D32 -2.15761 -0.00007 0.00000 -0.00841 -0.00838 -2.16600 D33 0.00627 -0.00001 0.00000 -0.00668 -0.00666 -0.00039 D34 2.03495 -0.00008 0.00000 -0.00602 -0.00601 2.02895 D35 2.09702 0.00001 0.00000 -0.00913 -0.00912 2.08790 D36 -2.02229 0.00007 0.00000 -0.00740 -0.00739 -2.02968 D37 0.00640 0.00000 0.00000 -0.00674 -0.00674 -0.00034 D38 -0.73750 0.00020 0.00000 -0.00211 -0.00209 -0.73959 D39 1.45859 0.00012 0.00000 -0.00001 -0.00001 1.45859 D40 -2.76390 0.00020 0.00000 -0.00022 -0.00021 -2.76411 D41 -0.59152 -0.00058 0.00000 0.01755 0.01759 -0.57393 D42 2.96722 0.00049 0.00000 -0.01188 -0.01186 2.95536 D43 1.14641 -0.00044 0.00000 0.00427 0.00423 1.15064 D44 1.23430 -0.00031 0.00000 0.00609 0.00605 1.24035 D45 -2.75472 -0.00059 0.00000 0.01714 0.01721 -2.73751 D46 0.80401 0.00047 0.00000 -0.01229 -0.01223 0.79178 D47 -1.01679 -0.00045 0.00000 0.00386 0.00386 -1.01293 D48 -0.92891 -0.00032 0.00000 0.00568 0.00568 -0.92323 D49 1.51586 -0.00049 0.00000 0.01663 0.01667 1.53253 D50 -1.20860 0.00058 0.00000 -0.01280 -0.01278 -1.22137 D51 -3.02940 -0.00035 0.00000 0.00334 0.00332 -3.02608 D52 -2.94151 -0.00022 0.00000 0.00516 0.00514 -2.93638 D53 -1.46245 -0.00011 0.00000 0.00515 0.00515 -1.45730 D54 0.73394 -0.00018 0.00000 0.00700 0.00698 0.74092 D55 2.76019 -0.00020 0.00000 0.00516 0.00517 2.76535 D56 0.61536 0.00057 0.00000 -0.01550 -0.01554 0.59982 D57 -2.68311 0.00054 0.00000 -0.02786 -0.02796 -2.71107 D58 -2.96131 -0.00052 0.00000 0.01367 0.01376 -2.94755 D59 0.02341 -0.00055 0.00000 0.00131 0.00134 0.02475 D60 -1.19954 0.00036 0.00000 0.00312 0.00306 -1.19648 D61 1.78518 0.00033 0.00000 -0.00924 -0.00936 1.77582 D62 -1.63238 -0.00002 0.00000 -0.00007 0.00012 -1.63225 D63 1.35234 -0.00004 0.00000 -0.01243 -0.01229 1.34004 D64 -1.06839 0.00006 0.00000 -0.00241 -0.00238 -1.07077 D65 0.87136 0.00017 0.00000 0.00030 0.00026 0.87162 D66 1.03667 0.00019 0.00000 0.00013 0.00019 1.03687 D67 2.97642 0.00030 0.00000 0.00285 0.00283 2.97925 D68 0.07383 0.00005 0.00000 -0.00372 -0.00371 0.07012 D69 -1.83190 0.00000 0.00000 -0.00037 -0.00038 -1.83229 D70 2.42675 0.00000 0.00000 -0.00295 -0.00292 2.42382 D71 -0.07459 -0.00005 0.00000 0.00457 0.00452 -0.07007 D72 1.83123 0.00003 0.00000 0.00107 0.00108 1.83230 D73 -2.42687 0.00003 0.00000 0.00298 0.00293 -2.42394 D74 0.38555 0.00031 0.00000 0.00248 0.00244 0.38798 D75 0.79490 0.00042 0.00000 0.00070 0.00068 0.79558 D76 -1.56022 -0.00012 0.00000 -0.00091 -0.00090 -1.56112 D77 2.09114 0.00061 0.00000 -0.03773 -0.03769 2.05345 D78 1.93849 0.00024 0.00000 0.00069 0.00064 1.93913 D79 2.34785 0.00035 0.00000 -0.00109 -0.00112 2.34672 D80 -0.00727 -0.00018 0.00000 -0.00270 -0.00270 -0.00997 D81 -2.63909 0.00054 0.00000 -0.03952 -0.03949 -2.67858 D82 -1.19217 0.00003 0.00000 -0.01246 -0.01250 -1.20467 D83 -0.78282 0.00014 0.00000 -0.01424 -0.01426 -0.79708 D84 -3.13794 -0.00039 0.00000 -0.01585 -0.01584 3.12941 D85 0.51343 0.00033 0.00000 -0.05267 -0.05263 0.46080 D86 1.61604 0.00011 0.00000 0.00364 0.00364 1.61968 D87 0.01368 0.00028 0.00000 0.00199 0.00197 0.01565 D88 -3.13653 0.00045 0.00000 0.01235 0.01234 -3.12419 D89 0.00023 0.00000 0.00000 -0.00065 -0.00067 -0.00045 D90 -0.00398 -0.00001 0.00000 -0.00292 -0.00290 -0.00688 D91 -1.85496 -0.00027 0.00000 0.00316 0.00323 -1.85173 D92 1.83679 0.00052 0.00000 -0.04205 -0.04219 1.79460 D93 0.00453 0.00001 0.00000 0.00100 0.00097 0.00551 D94 0.00033 0.00001 0.00000 -0.00126 -0.00126 -0.00093 D95 -1.85065 -0.00026 0.00000 0.00482 0.00487 -1.84577 D96 1.84110 0.00054 0.00000 -0.04040 -0.04055 1.80055 D97 1.85345 0.00029 0.00000 -0.00157 -0.00165 1.85180 D98 1.84924 0.00028 0.00000 -0.00384 -0.00388 1.84536 D99 -0.00173 0.00002 0.00000 0.00224 0.00225 0.00052 D100 -2.59317 0.00081 0.00000 -0.04297 -0.04317 -2.63634 D101 -1.83021 -0.00052 0.00000 0.03357 0.03364 -1.79656 D102 -1.83441 -0.00053 0.00000 0.03131 0.03142 -1.80300 D103 2.59780 -0.00079 0.00000 0.03738 0.03755 2.63534 D104 0.00636 0.00000 0.00000 -0.00783 -0.00787 -0.00152 D105 -0.38552 -0.00030 0.00000 -0.00268 -0.00260 -0.38812 D106 -1.93928 -0.00024 0.00000 0.00000 0.00007 -1.93921 D107 1.19208 -0.00004 0.00000 0.01227 0.01234 1.20442 D108 -0.79646 -0.00038 0.00000 0.00116 0.00119 -0.79526 D109 -2.35021 -0.00032 0.00000 0.00385 0.00386 -2.34635 D110 0.78115 -0.00012 0.00000 0.01612 0.01613 0.79728 D111 1.56396 0.00010 0.00000 -0.00378 -0.00378 1.56018 D112 0.01021 0.00016 0.00000 -0.00110 -0.00111 0.00909 D113 3.14156 0.00036 0.00000 0.01117 0.01116 -3.13047 D114 -2.09539 -0.00058 0.00000 0.04297 0.04293 -2.05246 D115 2.63404 -0.00052 0.00000 0.04565 0.04560 2.67964 D116 -0.51779 -0.00032 0.00000 0.05792 0.05787 -0.45992 D117 -1.61669 -0.00011 0.00000 -0.00306 -0.00305 -1.61975 D118 -0.01478 -0.00027 0.00000 -0.00056 -0.00055 -0.01533 D119 3.13489 -0.00043 0.00000 -0.01025 -0.01024 3.12466 Item Value Threshold Converged? Maximum Force 0.003540 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.036216 0.001800 NO RMS Displacement 0.007022 0.001200 NO Predicted change in Energy= 1.799841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319653 0.697695 -0.663767 2 6 0 -1.384759 1.355076 0.135377 3 6 0 -0.984050 0.761741 1.441831 4 6 0 -0.984790 -0.760342 1.443096 5 6 0 -1.386608 -1.355440 0.137908 6 6 0 -2.320325 -0.698460 -0.662625 7 1 0 -2.926079 1.253947 -1.392980 8 1 0 -1.225749 2.440909 0.031638 9 1 0 0.025941 1.146552 1.750403 10 1 0 0.024947 -1.145650 1.751913 11 1 0 -1.227005 -2.441184 0.034787 12 1 0 -2.927037 -1.255255 -1.391206 13 1 0 -1.714008 -1.128878 2.218160 14 1 0 -1.713159 1.132253 2.216024 15 6 0 1.408938 1.139407 -0.230714 16 6 0 0.277912 0.704862 -1.094770 17 6 0 0.277953 -0.705341 -1.094795 18 6 0 1.408271 -1.140179 -0.230383 19 1 0 -0.076096 1.346053 -1.905526 20 1 0 -0.077116 -1.346821 -1.904736 21 8 0 2.059775 -0.000435 0.283161 22 8 0 1.867334 -2.219159 0.108531 23 8 0 1.868758 2.218319 0.107341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394563 0.000000 3 C 2.494289 1.489777 0.000000 4 C 2.889048 2.518948 1.522084 0.000000 5 C 2.393453 2.710517 2.518873 1.489669 0.000000 6 C 1.396155 2.393554 2.889040 2.494302 1.394383 7 H 1.099510 2.172963 3.471297 3.983628 3.394480 8 H 2.172328 1.102307 2.206053 3.506891 3.801241 9 H 3.395806 2.154499 1.124001 2.179968 3.294753 10 H 3.838043 3.294555 2.179993 1.124010 2.154416 11 H 3.396235 3.800867 3.506783 2.206180 1.102246 12 H 2.170736 3.394540 3.983663 3.471387 2.172820 13 H 3.465354 3.258285 2.170246 1.126189 2.118011 14 H 2.974873 2.118157 1.126168 2.170220 3.257885 15 C 3.779554 2.825824 2.943880 3.484339 3.764999 16 C 2.633089 2.168067 2.833749 3.190925 2.921466 17 C 2.983596 2.919461 3.190526 2.835214 2.170932 18 C 4.178877 3.763123 3.483791 2.944750 2.827246 19 H 2.644973 2.424452 3.517187 4.059052 3.631960 20 H 3.278569 3.629358 4.058088 3.517927 2.426363 21 O 4.534693 3.704601 3.344892 3.345488 3.706035 22 O 5.160943 4.832389 4.335187 3.470421 3.366751 23 O 4.522133 3.366207 3.470014 4.335828 4.834262 6 7 8 9 10 6 C 0.000000 7 H 2.170772 0.000000 8 H 3.396430 2.515857 0.000000 9 H 3.838195 4.313562 2.489225 0.000000 10 H 3.395625 4.935279 4.169771 2.292203 0.000000 11 H 2.172284 4.310379 4.882094 4.169540 2.488837 12 H 1.099522 2.509203 4.310509 4.935429 4.313399 13 H 2.975198 4.493029 4.214577 2.902379 1.800453 14 H 3.465080 3.809317 2.592623 1.800410 2.902629 15 C 4.179917 4.489583 2.950307 2.416103 3.326819 16 C 2.984442 3.264350 2.558056 2.890258 3.404702 17 C 2.633983 3.767432 3.664541 3.404140 2.891648 18 C 3.779468 5.086262 4.453191 3.326183 2.417254 19 H 3.280458 2.897169 2.504599 3.662790 4.426699 20 H 2.644844 3.891334 4.406336 4.425785 3.663600 21 O 4.535089 5.407557 4.100987 2.757691 2.758493 22 O 4.521471 6.106866 5.593685 4.173067 2.692121 23 O 5.162254 5.115804 3.103426 2.691526 4.173793 11 12 13 14 15 11 H 0.000000 12 H 2.515947 0.000000 13 H 2.593538 3.809847 0.000000 14 H 4.214688 4.492861 2.261132 0.000000 15 C 4.454134 5.087418 4.571093 3.966619 0.000000 16 C 3.665825 3.768504 4.278534 3.886951 1.488168 17 C 2.560079 3.265306 3.888825 4.278177 2.329991 18 C 2.950865 4.489504 3.967886 4.570797 2.279586 19 H 4.408239 3.893481 5.080633 4.439917 2.247894 20 H 2.506316 2.897265 4.441304 5.079676 3.345450 21 O 4.101447 5.407992 4.388513 4.387935 1.409572 22 O 3.103170 5.115107 4.297122 5.337923 3.406637 23 O 5.594638 6.108274 5.338117 4.296070 1.220561 16 17 18 19 20 16 C 0.000000 17 C 1.410203 0.000000 18 C 2.330033 1.487921 0.000000 19 H 1.092599 2.234022 3.345266 0.000000 20 H 2.234164 1.092509 2.247784 2.692875 0.000000 21 O 2.360334 2.360200 1.409682 3.341456 3.341550 22 O 3.538940 2.503152 1.220574 4.532559 2.931741 23 O 2.503282 3.538867 3.406702 2.931713 4.532671 21 22 23 21 O 0.000000 22 O 2.233891 0.000000 23 O 2.233890 4.437478 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304684 -0.699158 -0.663753 2 6 0 1.367815 -1.355760 0.133716 3 6 0 0.964600 -0.761642 1.439043 4 6 0 0.966000 0.760441 1.439601 5 6 0 1.370838 1.354755 0.134990 6 6 0 2.305962 0.696997 -0.663259 7 1 0 2.912410 -1.256014 -1.391422 8 1 0 1.208552 -2.441572 0.030146 9 1 0 -0.046209 -1.145871 1.745655 10 1 0 -0.044220 1.146332 1.746101 11 1 0 1.211927 2.440520 0.031026 12 1 0 2.914456 1.253188 -1.390813 13 1 0 1.693736 1.129022 2.216035 14 1 0 1.691908 -1.132110 2.214950 15 6 0 -1.425007 -1.139048 -0.238387 16 6 0 -0.291965 -0.705397 -1.100250 17 6 0 -0.291393 0.704805 -1.100931 18 6 0 -1.423348 1.140537 -0.239117 19 1 0 0.063479 -1.347121 -1.909957 20 1 0 0.065669 1.345753 -1.910417 21 8 0 -2.076434 0.001315 0.273578 22 8 0 -1.882658 2.219874 0.098323 23 8 0 -1.886012 -2.217603 0.099196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199012 0.8816249 0.6759871 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6167014038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504189793911E-01 A.U. after 19 cycles Convg = 0.3992D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.45D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.54D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.10D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.80D-07 Max=1.63D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.85D-08 Max=5.27D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.56D-09 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.11D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000225534 0.000304358 -0.000132860 2 6 0.000309359 0.000132093 -0.000076919 3 6 -0.000013836 -0.000007093 0.000041295 4 6 -0.000014941 -0.000002307 0.000052915 5 6 0.000475673 -0.000090035 -0.000182032 6 6 -0.000247126 -0.000279407 -0.000177067 7 1 -0.000018562 0.000005055 0.000010885 8 1 -0.000011566 -0.000013022 0.000011155 9 1 0.000011718 -0.000007529 -0.000000393 10 1 0.000015066 0.000008118 -0.000010042 11 1 -0.000035516 -0.000010195 0.000034343 12 1 -0.000021663 -0.000004612 0.000014363 13 1 0.000010469 0.000000452 -0.000000639 14 1 0.000000918 0.000001338 -0.000003106 15 6 0.000093764 0.000068164 0.000063395 16 6 -0.000114064 0.000332284 0.000096669 17 6 -0.000208854 -0.000354817 0.000184153 18 6 0.000129890 -0.000079586 0.000089559 19 1 -0.000058858 0.000031650 0.000007133 20 1 -0.000090872 -0.000039800 0.000010806 21 8 0.000005960 -0.000004546 0.000025015 22 8 0.000004945 0.000016440 -0.000030615 23 8 0.000003630 -0.000007003 -0.000028012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475673 RMS 0.000127982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000354467 RMS 0.000052399 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.04380 0.00089 0.00233 0.00513 0.00560 Eigenvalues --- 0.00739 0.00815 0.00980 0.01026 0.01115 Eigenvalues --- 0.01120 0.01341 0.01428 0.01521 0.01693 Eigenvalues --- 0.01899 0.02153 0.02239 0.02296 0.02671 Eigenvalues --- 0.02739 0.03075 0.03469 0.03497 0.03694 Eigenvalues --- 0.05048 0.05061 0.05358 0.05913 0.06656 Eigenvalues --- 0.06995 0.07660 0.08355 0.09596 0.10952 Eigenvalues --- 0.11152 0.11701 0.11825 0.14915 0.19750 Eigenvalues --- 0.25205 0.26332 0.26928 0.27957 0.28757 Eigenvalues --- 0.29115 0.30095 0.30414 0.32116 0.32625 Eigenvalues --- 0.34186 0.35182 0.35296 0.36514 0.36667 Eigenvalues --- 0.36933 0.38914 0.48984 0.52907 0.56820 Eigenvalues --- 0.66483 1.17139 1.18044 Eigenvectors required to have negative eigenvalues: R6 R16 R19 R22 R7 1 -0.40650 -0.40500 -0.23331 -0.23253 -0.18713 R17 D103 D100 D77 D114 1 -0.18648 -0.14583 0.14556 0.13419 -0.13379 RFO step: Lambda0=1.440809196D-06 Lambda=-3.18214268D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088471 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63534 0.00026 0.00000 -0.00035 -0.00035 2.63499 R2 2.63835 0.00035 0.00000 0.00114 0.00114 2.63949 R3 2.07777 0.00001 0.00000 -0.00004 -0.00004 2.07773 R4 2.81527 0.00009 0.00000 -0.00003 -0.00003 2.81524 R5 2.08306 -0.00001 0.00000 -0.00011 -0.00011 2.08295 R6 4.09705 -0.00006 0.00000 0.00442 0.00442 4.10148 R7 4.58155 -0.00007 0.00000 -0.00183 -0.00183 4.57972 R8 2.87632 0.00008 0.00000 -0.00001 -0.00001 2.87632 R9 2.12405 0.00002 0.00000 0.00003 0.00003 2.12409 R10 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R11 2.81507 0.00010 0.00000 0.00018 0.00018 2.81524 R12 2.12407 0.00002 0.00000 0.00002 0.00002 2.12409 R13 2.12819 -0.00001 0.00000 -0.00004 -0.00004 2.12815 R14 2.63500 0.00030 0.00000 -0.00001 -0.00001 2.63499 R15 2.08294 0.00001 0.00000 0.00000 0.00000 2.08295 R16 4.10247 -0.00011 0.00000 -0.00104 -0.00104 4.10143 R17 4.58516 -0.00010 0.00000 -0.00548 -0.00548 4.57968 R18 2.07780 0.00000 0.00000 -0.00007 -0.00007 2.07773 R19 4.83403 -0.00002 0.00000 0.00403 0.00403 4.83806 R20 4.56577 -0.00003 0.00000 0.00026 0.00026 4.56604 R21 4.56795 -0.00004 0.00000 -0.00192 -0.00191 4.56603 R22 4.83785 -0.00004 0.00000 0.00018 0.00018 4.83803 R23 2.81223 0.00009 0.00000 0.00004 0.00004 2.81227 R24 2.66371 0.00005 0.00000 0.00012 0.00012 2.66382 R25 2.30653 -0.00001 0.00000 -0.00005 -0.00005 2.30648 R26 2.66490 0.00035 0.00000 -0.00017 -0.00017 2.66472 R27 2.06471 0.00007 0.00000 -0.00004 -0.00004 2.06467 R28 2.81176 0.00012 0.00000 0.00051 0.00051 2.81227 R29 2.06454 0.00009 0.00000 0.00013 0.00013 2.06467 R30 2.66391 0.00004 0.00000 -0.00009 -0.00009 2.66382 R31 2.30655 -0.00002 0.00000 -0.00007 -0.00007 2.30648 A1 2.06150 -0.00005 0.00000 0.00002 0.00002 2.06152 A2 2.10751 0.00003 0.00000 0.00028 0.00028 2.10780 A3 2.10155 0.00002 0.00000 -0.00027 -0.00027 2.10129 A4 2.08875 0.00000 0.00000 0.00032 0.00032 2.08907 A5 2.10264 -0.00001 0.00000 0.00018 0.00018 2.10281 A6 1.61841 0.00004 0.00000 0.00010 0.00010 1.61851 A7 1.44821 0.00002 0.00000 -0.00022 -0.00022 1.44799 A8 2.02200 -0.00001 0.00000 0.00009 0.00009 2.02209 A9 1.74351 -0.00004 0.00000 -0.00167 -0.00167 1.74184 A10 2.20377 -0.00001 0.00000 -0.00144 -0.00144 2.20233 A11 1.41677 0.00002 0.00000 0.00022 0.00022 1.41699 A12 1.98108 0.00004 0.00000 0.00017 0.00018 1.98125 A13 1.92419 0.00000 0.00000 -0.00004 -0.00004 1.92416 A14 1.87307 -0.00002 0.00000 -0.00007 -0.00007 1.87300 A15 1.92044 -0.00003 0.00000 -0.00014 -0.00014 1.92031 A16 1.90510 0.00000 0.00000 0.00003 0.00003 1.90514 A17 1.85500 0.00000 0.00000 0.00003 0.00003 1.85503 A18 1.98110 0.00004 0.00000 0.00016 0.00016 1.98125 A19 1.92047 -0.00002 0.00000 -0.00016 -0.00016 1.92031 A20 1.90512 -0.00001 0.00000 0.00002 0.00002 1.90514 A21 1.92420 0.00000 0.00000 -0.00004 -0.00004 1.92416 A22 1.87298 -0.00001 0.00000 0.00002 0.00002 1.87300 A23 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A24 2.08911 -0.00001 0.00000 -0.00004 -0.00004 2.08907 A25 2.02241 -0.00001 0.00000 -0.00032 -0.00032 2.02209 A26 1.74270 -0.00003 0.00000 -0.00085 -0.00085 1.74185 A27 2.20260 0.00001 0.00000 -0.00027 -0.00027 2.20234 A28 2.10291 0.00000 0.00000 -0.00010 -0.00010 2.10281 A29 1.61716 0.00005 0.00000 0.00136 0.00136 1.61852 A30 1.44688 0.00002 0.00000 0.00112 0.00112 1.44800 A31 1.41678 0.00002 0.00000 0.00020 0.00020 1.41698 A32 2.06157 -0.00006 0.00000 -0.00005 -0.00005 2.06152 A33 2.10148 0.00003 0.00000 -0.00019 -0.00019 2.10129 A34 2.10753 0.00003 0.00000 0.00027 0.00027 2.10780 A35 1.86317 0.00001 0.00000 0.00120 0.00120 1.86437 A36 1.86294 0.00002 0.00000 0.00143 0.00143 1.86437 A37 1.61272 -0.00003 0.00000 -0.00093 -0.00093 1.61179 A38 1.53855 0.00000 0.00000 0.00016 0.00016 1.53871 A39 1.55672 0.00004 0.00000 0.00127 0.00127 1.55799 A40 1.90336 0.00002 0.00000 -0.00006 -0.00006 1.90330 A41 2.35356 -0.00002 0.00000 0.00001 0.00001 2.35357 A42 2.02626 0.00000 0.00000 0.00005 0.00005 2.02631 A43 1.73740 0.00004 0.00000 0.00074 0.00074 1.73814 A44 1.87542 0.00001 0.00000 -0.00026 -0.00026 1.87516 A45 1.56371 0.00003 0.00000 0.00055 0.00055 1.56425 A46 2.31677 0.00000 0.00000 -0.00069 -0.00069 2.31608 A47 1.30573 -0.00001 0.00000 -0.00240 -0.00240 1.30333 A48 1.86710 -0.00004 0.00000 0.00016 0.00016 1.86726 A49 2.10103 0.00002 0.00000 0.00053 0.00053 2.10156 A50 2.19795 0.00002 0.00000 0.00083 0.00083 2.19878 A51 1.87489 0.00001 0.00000 0.00028 0.00028 1.87517 A52 1.73663 0.00004 0.00000 0.00152 0.00152 1.73816 A53 2.31586 0.00002 0.00000 0.00023 0.00023 2.31609 A54 1.56288 0.00003 0.00000 0.00139 0.00139 1.56427 A55 1.30563 -0.00001 0.00000 -0.00232 -0.00232 1.30332 A56 1.86738 -0.00005 0.00000 -0.00012 -0.00012 1.86726 A57 2.19835 0.00001 0.00000 0.00043 0.00043 2.19878 A58 2.10133 0.00003 0.00000 0.00022 0.00023 2.10155 A59 1.61315 -0.00004 0.00000 -0.00137 -0.00137 1.61179 A60 1.53836 0.00000 0.00000 0.00037 0.00037 1.53873 A61 1.55632 0.00004 0.00000 0.00166 0.00166 1.55798 A62 1.90334 0.00001 0.00000 -0.00004 -0.00004 1.90330 A63 2.35374 -0.00001 0.00000 -0.00017 -0.00017 2.35357 A64 2.02611 0.00000 0.00000 0.00021 0.00020 2.02631 A65 1.88346 0.00006 0.00000 0.00005 0.00005 1.88351 D1 -0.60068 -0.00001 0.00000 0.00101 0.00101 -0.59967 D2 2.94970 0.00002 0.00000 -0.00067 -0.00067 2.94903 D3 1.19724 -0.00003 0.00000 -0.00082 -0.00082 1.19642 D4 1.63350 -0.00001 0.00000 -0.00074 -0.00075 1.63275 D5 2.71029 -0.00001 0.00000 0.00076 0.00076 2.71105 D6 -0.02251 0.00002 0.00000 -0.00092 -0.00092 -0.02343 D7 -1.77497 -0.00003 0.00000 -0.00107 -0.00107 -1.77604 D8 -1.33872 -0.00001 0.00000 -0.00099 -0.00099 -1.33971 D9 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D10 -2.97243 -0.00001 0.00000 -0.00069 -0.00069 -2.97312 D11 2.97330 0.00000 0.00000 -0.00018 -0.00018 2.97312 D12 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D13 0.57475 0.00004 0.00000 -0.00091 -0.00091 0.57384 D14 2.73827 0.00003 0.00000 -0.00099 -0.00099 2.73729 D15 -1.53175 0.00002 0.00000 -0.00101 -0.00101 -1.53275 D16 -2.95740 0.00001 0.00000 0.00072 0.00072 -2.95668 D17 -0.79387 0.00000 0.00000 0.00064 0.00064 -0.79323 D18 1.21929 -0.00001 0.00000 0.00062 0.00062 1.21991 D19 -1.15170 0.00001 0.00000 -0.00010 -0.00010 -1.15180 D20 1.01183 0.00001 0.00000 -0.00018 -0.00018 1.01165 D21 3.02499 0.00000 0.00000 -0.00020 -0.00020 3.02479 D22 -1.24205 0.00002 0.00000 0.00024 0.00024 -1.24181 D23 0.92148 0.00001 0.00000 0.00016 0.00016 0.92164 D24 2.93465 0.00000 0.00000 0.00014 0.00014 2.93478 D25 -2.97854 -0.00001 0.00000 -0.00057 -0.00057 -2.97911 D26 -1.03599 -0.00004 0.00000 -0.00017 -0.00017 -1.03617 D27 -0.87086 0.00000 0.00000 -0.00048 -0.00048 -0.87134 D28 1.07169 -0.00004 0.00000 -0.00009 -0.00009 1.07160 D29 -0.00043 0.00000 0.00000 0.00044 0.00044 0.00001 D30 2.16517 0.00001 0.00000 0.00038 0.00038 2.16555 D31 -2.08867 -0.00001 0.00000 0.00030 0.00030 -2.08837 D32 -2.16600 -0.00001 0.00000 0.00047 0.00047 -2.16553 D33 -0.00039 0.00000 0.00000 0.00040 0.00040 0.00001 D34 2.02895 -0.00002 0.00000 0.00033 0.00033 2.02928 D35 2.08790 0.00001 0.00000 0.00049 0.00049 2.08839 D36 -2.02968 0.00002 0.00000 0.00042 0.00042 -2.02926 D37 -0.00034 0.00000 0.00000 0.00035 0.00035 0.00001 D38 -0.73959 -0.00002 0.00000 -0.00113 -0.00113 -0.74073 D39 1.45859 0.00002 0.00000 -0.00103 -0.00103 1.45755 D40 -2.76411 0.00001 0.00000 -0.00105 -0.00105 -2.76516 D41 -0.57393 -0.00004 0.00000 0.00008 0.00008 -0.57386 D42 2.95536 0.00001 0.00000 0.00133 0.00133 2.95669 D43 1.15064 0.00000 0.00000 0.00115 0.00115 1.15180 D44 1.24035 -0.00001 0.00000 0.00147 0.00147 1.24182 D45 -2.73751 -0.00004 0.00000 0.00021 0.00020 -2.73730 D46 0.79178 0.00001 0.00000 0.00146 0.00146 0.79324 D47 -1.01293 0.00000 0.00000 0.00128 0.00128 -1.01165 D48 -0.92323 -0.00001 0.00000 0.00160 0.00160 -0.92163 D49 1.53253 -0.00003 0.00000 0.00021 0.00021 1.53274 D50 -1.22137 0.00002 0.00000 0.00147 0.00147 -1.21990 D51 -3.02608 0.00001 0.00000 0.00129 0.00129 -3.02480 D52 -2.93638 0.00000 0.00000 0.00160 0.00160 -2.93477 D53 -1.45730 -0.00003 0.00000 -0.00025 -0.00025 -1.45755 D54 0.74092 0.00001 0.00000 -0.00019 -0.00019 0.74073 D55 2.76535 -0.00001 0.00000 -0.00019 -0.00019 2.76516 D56 0.59982 0.00001 0.00000 -0.00014 -0.00014 0.59968 D57 -2.71107 0.00002 0.00000 0.00003 0.00003 -2.71104 D58 -2.94755 -0.00005 0.00000 -0.00150 -0.00150 -2.94905 D59 0.02475 -0.00004 0.00000 -0.00134 -0.00134 0.02341 D60 -1.19648 0.00002 0.00000 0.00005 0.00005 -1.19642 D61 1.77582 0.00003 0.00000 0.00022 0.00022 1.77604 D62 -1.63225 -0.00001 0.00000 -0.00051 -0.00051 -1.63276 D63 1.34004 0.00000 0.00000 -0.00035 -0.00035 1.33970 D64 -1.07077 0.00003 0.00000 -0.00085 -0.00085 -1.07162 D65 0.87162 0.00000 0.00000 -0.00029 -0.00029 0.87133 D66 1.03687 0.00003 0.00000 -0.00072 -0.00072 1.03615 D67 2.97925 0.00000 0.00000 -0.00016 -0.00016 2.97910 D68 0.07012 0.00001 0.00000 -0.00007 -0.00007 0.07005 D69 -1.83229 0.00000 0.00000 -0.00004 -0.00004 -1.83232 D70 2.42382 0.00000 0.00000 -0.00003 -0.00003 2.42380 D71 -0.07007 -0.00001 0.00000 0.00000 0.00000 -0.07007 D72 1.83230 0.00000 0.00000 0.00000 0.00000 1.83230 D73 -2.42394 0.00000 0.00000 0.00012 0.00012 -2.42382 D74 0.38798 0.00002 0.00000 0.00026 0.00026 0.38825 D75 0.79558 0.00001 0.00000 -0.00026 -0.00026 0.79532 D76 -1.56112 0.00001 0.00000 0.00021 0.00021 -1.56091 D77 2.05345 0.00001 0.00000 -0.00285 -0.00285 2.05061 D78 1.93913 0.00000 0.00000 0.00011 0.00011 1.93924 D79 2.34672 0.00000 0.00000 -0.00042 -0.00042 2.34631 D80 -0.00997 -0.00001 0.00000 0.00005 0.00005 -0.00992 D81 -2.67858 0.00000 0.00000 -0.00301 -0.00301 -2.68159 D82 -1.20467 0.00000 0.00000 -0.00060 -0.00060 -1.20528 D83 -0.79708 0.00000 0.00000 -0.00112 -0.00112 -0.79820 D84 3.12941 0.00000 0.00000 -0.00066 -0.00066 3.12875 D85 0.46080 0.00000 0.00000 -0.00371 -0.00371 0.45708 D86 1.61968 -0.00002 0.00000 -0.00046 -0.00046 1.61922 D87 0.01565 0.00002 0.00000 0.00047 0.00047 0.01613 D88 -3.12419 0.00001 0.00000 0.00103 0.00103 -3.12316 D89 -0.00045 0.00000 0.00000 0.00046 0.00046 0.00001 D90 -0.00688 -0.00003 0.00000 0.00074 0.00074 -0.00614 D91 -1.85173 -0.00003 0.00000 -0.00132 -0.00132 -1.85304 D92 1.79460 -0.00002 0.00000 -0.00242 -0.00242 1.79218 D93 0.00551 0.00003 0.00000 0.00067 0.00067 0.00618 D94 -0.00093 0.00000 0.00000 0.00095 0.00095 0.00002 D95 -1.84577 -0.00001 0.00000 -0.00111 -0.00111 -1.84688 D96 1.80055 0.00001 0.00000 -0.00221 -0.00221 1.79834 D97 1.85180 0.00003 0.00000 0.00125 0.00125 1.85305 D98 1.84536 0.00000 0.00000 0.00153 0.00153 1.84690 D99 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D100 -2.63634 0.00001 0.00000 -0.00163 -0.00163 -2.63797 D101 -1.79656 0.00002 0.00000 0.00441 0.00441 -1.79215 D102 -1.80300 -0.00001 0.00000 0.00469 0.00469 -1.79831 D103 2.63534 -0.00001 0.00000 0.00263 0.00263 2.63798 D104 -0.00152 0.00000 0.00000 0.00153 0.00153 0.00001 D105 -0.38812 -0.00002 0.00000 -0.00012 -0.00012 -0.38823 D106 -1.93921 0.00000 0.00000 -0.00004 -0.00004 -1.93924 D107 1.20442 0.00000 0.00000 0.00085 0.00085 1.20527 D108 -0.79526 -0.00002 0.00000 -0.00005 -0.00005 -0.79531 D109 -2.34635 0.00000 0.00000 0.00003 0.00003 -2.34632 D110 0.79728 0.00000 0.00000 0.00092 0.00092 0.79819 D111 1.56018 0.00000 0.00000 0.00076 0.00076 1.56094 D112 0.00909 0.00001 0.00000 0.00083 0.00083 0.00993 D113 -3.13047 0.00001 0.00000 0.00172 0.00172 -3.12875 D114 -2.05246 -0.00002 0.00000 0.00186 0.00186 -2.05059 D115 2.67964 0.00000 0.00000 0.00194 0.00194 2.68158 D116 -0.45992 0.00000 0.00000 0.00283 0.00283 -0.45709 D117 -1.61975 0.00003 0.00000 0.00052 0.00052 -1.61923 D118 -0.01533 -0.00002 0.00000 -0.00080 -0.00080 -0.01613 D119 3.12466 -0.00002 0.00000 -0.00150 -0.00150 3.12316 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004237 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-8.706429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320642 0.698397 -0.663845 2 6 0 -1.386290 1.355714 0.135658 3 6 0 -0.984521 0.761816 1.441514 4 6 0 -0.984849 -0.760264 1.442269 5 6 0 -1.386861 -1.355283 0.136997 6 6 0 -2.320938 -0.698362 -0.663154 7 1 0 -2.927314 1.254458 -1.392966 8 1 0 -1.226982 2.441453 0.032006 9 1 0 0.025661 1.146658 1.749486 10 1 0 0.025163 -1.145236 1.750634 11 1 0 -1.228027 -2.441194 0.034429 12 1 0 -2.927847 -1.254887 -1.391724 13 1 0 -1.713628 -1.129271 2.217488 14 1 0 -1.713132 1.131906 2.216375 15 6 0 1.410189 1.139257 -0.230729 16 6 0 0.279014 0.704296 -1.094417 17 6 0 0.278712 -0.705814 -1.093703 18 6 0 1.409709 -1.140379 -0.229576 19 1 0 -0.077254 1.345867 -1.903853 20 1 0 -0.077820 -1.348052 -1.902494 21 8 0 2.060962 -0.000438 0.283718 22 8 0 1.869576 -2.219267 0.108399 23 8 0 1.870511 2.218293 0.106157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394375 0.000000 3 C 2.494349 1.489763 0.000000 4 C 2.889248 2.519077 1.522081 0.000000 5 C 2.393929 2.710997 2.519077 1.489763 0.000000 6 C 1.396760 2.393929 2.889249 2.494348 1.394377 7 H 1.099487 2.172947 3.471516 3.983822 3.394780 8 H 2.172220 1.102248 2.206055 3.506916 3.801550 9 H 3.395621 2.154472 1.124018 2.179877 3.294700 10 H 3.838163 3.294708 2.179878 1.124018 2.154473 11 H 3.396827 3.801553 3.506916 2.206054 1.102249 12 H 2.171135 3.394780 3.983823 3.471514 2.172949 13 H 3.465677 3.258269 2.170241 1.126166 2.118089 14 H 2.975343 2.118089 1.126166 2.170241 3.258278 15 C 3.781673 2.828673 2.945080 3.484726 3.765826 16 C 2.635078 2.170407 2.833862 3.190151 2.921196 17 C 2.985503 2.921208 3.190144 2.833849 2.170384 18 C 4.181531 3.765831 3.484712 2.945073 2.828668 19 H 2.643790 2.423485 3.515072 4.056606 3.629925 20 H 3.279094 3.629946 4.056604 3.515058 2.423461 21 O 4.537036 3.707373 3.346115 3.346123 3.707373 22 O 5.164015 4.835483 4.337041 3.472123 3.369224 23 O 4.524240 3.369223 3.472133 4.337058 4.835480 6 7 8 9 10 6 C 0.000000 7 H 2.171135 0.000000 8 H 3.396826 2.516074 0.000000 9 H 3.838158 4.313547 2.489045 0.000000 10 H 3.395623 4.935370 4.169639 2.291895 0.000000 11 H 2.172220 4.310787 4.882648 4.169633 2.489046 12 H 1.099487 2.509346 4.310786 4.935365 4.313549 13 H 2.975333 4.493393 4.214644 2.902414 1.800446 14 H 3.465689 3.810066 2.592821 1.800446 2.902407 15 C 4.181525 4.491993 2.952866 2.416242 3.326110 16 C 2.985496 3.266856 2.560189 2.889232 3.402870 17 C 2.635073 3.769726 3.666010 3.402853 2.889226 18 C 3.781679 5.089055 4.455343 3.326080 2.416240 19 H 3.279074 2.896930 2.503944 3.660214 4.423953 20 H 2.643793 3.892595 4.407177 4.423940 3.660202 21 O 4.537038 5.410077 4.103263 2.758035 2.758057 22 O 4.524252 6.109912 5.596143 4.174044 2.693016 23 O 5.164006 5.118151 3.106407 2.693028 4.174079 11 12 13 14 15 11 H 0.000000 12 H 2.516073 0.000000 13 H 2.592816 3.810054 0.000000 14 H 4.214648 4.493405 2.261178 0.000000 15 C 4.455349 5.089047 4.571458 3.967809 0.000000 16 C 3.666003 3.769714 4.278003 3.887524 1.488189 17 C 2.560174 3.266852 3.887508 4.277999 2.330076 18 C 2.952875 4.492003 3.967805 4.571443 2.279636 19 H 4.407160 3.892568 5.078335 4.438261 2.248226 20 H 2.503918 2.896933 4.438241 5.078338 3.345994 21 O 4.103277 5.410080 4.388765 4.388753 1.409634 22 O 3.106424 5.118170 4.298337 5.339450 3.406719 23 O 5.596151 6.109899 5.339472 4.298343 1.220535 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330074 1.488191 0.000000 19 H 1.092578 2.234380 3.345995 0.000000 20 H 2.234379 1.092578 2.248227 2.693920 0.000000 21 O 2.360349 2.360351 1.409633 3.342151 3.342151 22 O 3.538909 2.503285 1.220535 4.533154 2.931733 23 O 2.503284 3.538911 3.406718 2.931733 4.533154 21 22 23 21 O 0.000000 22 O 2.233958 0.000000 23 O 2.233958 4.437561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306613 0.698388 -0.663497 2 6 0 -1.370627 1.355499 0.134262 3 6 0 -0.965834 0.761027 1.438922 4 6 0 -0.965839 -0.761053 1.438909 5 6 0 -1.370623 -1.355498 0.134233 6 6 0 -2.306613 -0.698372 -0.663511 7 1 0 -2.915020 1.254688 -1.390988 8 1 0 -1.211779 2.441324 0.030805 9 1 0 0.044948 1.145928 1.744845 10 1 0 0.044936 -1.145967 1.744836 11 1 0 -1.211788 -2.441324 0.030764 12 1 0 -2.915021 -1.254658 -1.391012 13 1 0 -1.692818 -1.130606 2.215558 14 1 0 -1.692801 1.130572 2.215586 15 6 0 1.425077 1.139821 -0.238443 16 6 0 0.292079 0.705055 -1.099837 17 6 0 0.292077 -0.705055 -1.099834 18 6 0 1.425080 -1.139816 -0.238440 19 1 0 -0.066121 1.346959 -1.908156 20 1 0 -0.066115 -1.346960 -1.908156 21 8 0 2.077231 0.000003 0.273983 22 8 0 1.885925 -2.218777 0.097968 23 8 0 1.885918 2.218783 0.097966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200777 0.8808674 0.6754212 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5607534864 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198513490E-01 A.U. after 19 cycles Convg = 0.3142D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000000790 0.000000829 -0.000000208 2 6 0.000000867 -0.000000015 -0.000000814 3 6 0.000000080 0.000000057 -0.000000016 4 6 0.000000194 0.000000165 0.000000157 5 6 -0.000000791 -0.000000359 -0.000000119 6 6 -0.000000350 -0.000000943 0.000000052 7 1 -0.000000037 -0.000000004 0.000000020 8 1 -0.000000229 0.000000175 0.000000226 9 1 0.000000045 -0.000000010 0.000000026 10 1 0.000000000 0.000000089 0.000000039 11 1 0.000000044 -0.000000081 0.000000013 12 1 -0.000000038 -0.000000015 0.000000021 13 1 -0.000000007 -0.000000045 0.000000007 14 1 0.000000016 0.000000024 -0.000000045 15 6 0.000000593 0.000000016 0.000000006 16 6 -0.000000368 0.000000481 0.000000493 17 6 0.000000846 -0.000000262 -0.000000042 18 6 0.000000125 -0.000000118 -0.000000192 19 1 -0.000000350 0.000000050 0.000000282 20 1 0.000000066 0.000000023 -0.000000007 21 8 0.000000050 0.000000052 0.000000128 22 8 0.000000019 -0.000000181 0.000000002 23 8 0.000000012 0.000000075 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000943 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000904 RMS 0.000000130 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04362 0.00089 0.00232 0.00514 0.00560 Eigenvalues --- 0.00739 0.00814 0.00979 0.01024 0.01115 Eigenvalues --- 0.01119 0.01340 0.01427 0.01519 0.01691 Eigenvalues --- 0.01896 0.02152 0.02239 0.02297 0.02666 Eigenvalues --- 0.02737 0.03073 0.03468 0.03491 0.03686 Eigenvalues --- 0.05052 0.05057 0.05359 0.05913 0.06657 Eigenvalues --- 0.06997 0.07661 0.08356 0.09594 0.10949 Eigenvalues --- 0.11150 0.11699 0.11823 0.14908 0.19746 Eigenvalues --- 0.25197 0.26334 0.26931 0.27947 0.28755 Eigenvalues --- 0.29113 0.30098 0.30423 0.32120 0.32618 Eigenvalues --- 0.34182 0.35184 0.35295 0.36510 0.36667 Eigenvalues --- 0.36926 0.38894 0.48935 0.52918 0.56819 Eigenvalues --- 0.66433 1.17149 1.18055 Eigenvectors required to have negative eigenvalues: R16 R6 R22 R19 R17 1 0.40578 0.40576 0.23316 0.23316 0.18605 R7 D100 D103 D114 D77 1 0.18605 -0.14581 0.14581 0.13416 -0.13415 RFO step: Lambda0=6.486478021D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000727 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 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10148 0.00000 0.00000 -0.00002 -0.00002 4.10145 R7 4.57972 0.00000 0.00000 -0.00003 -0.00003 4.57969 R8 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R9 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R10 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R11 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 4.10143 0.00000 0.00000 0.00002 0.00002 4.10145 R17 4.57968 0.00000 0.00000 0.00001 0.00001 4.57969 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 4.83806 0.00000 0.00000 -0.00001 -0.00001 4.83805 R20 4.56604 0.00000 0.00000 0.00000 0.00000 4.56603 R21 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R22 4.83803 0.00000 0.00000 0.00002 0.00002 4.83805 R23 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R26 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R29 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R30 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R31 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 1.61851 0.00000 0.00000 0.00001 0.00001 1.61852 A7 1.44799 0.00000 0.00000 0.00001 0.00001 1.44800 A8 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A9 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A10 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A11 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A12 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A13 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A14 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A15 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A16 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A17 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A18 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A19 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A20 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A21 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A22 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A23 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A24 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A25 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A26 1.74185 0.00000 0.00000 -0.00001 -0.00001 1.74184 A27 2.20234 0.00000 0.00000 -0.00001 -0.00001 2.20233 A28 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A29 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A30 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A31 1.41698 0.00000 0.00000 0.00000 0.00000 1.41699 A32 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A33 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A34 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A35 1.86437 0.00000 0.00000 0.00000 0.00000 1.86438 A36 1.86437 0.00000 0.00000 0.00001 0.00001 1.86438 A37 1.61179 0.00000 0.00000 -0.00001 -0.00001 1.61178 A38 1.53871 0.00000 0.00000 0.00001 0.00001 1.53872 A39 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A40 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A41 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A42 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A43 1.73814 0.00000 0.00000 0.00002 0.00002 1.73816 A44 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A45 1.56425 0.00000 0.00000 0.00002 0.00002 1.56427 A46 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A47 1.30333 0.00000 0.00000 -0.00001 -0.00001 1.30332 A48 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A49 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A50 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A51 1.87517 0.00000 0.00000 0.00000 0.00000 1.87516 A52 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A53 2.31609 0.00000 0.00000 -0.00001 -0.00001 2.31608 A54 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A55 1.30332 0.00000 0.00000 0.00000 0.00000 1.30331 A56 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A57 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A58 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A59 1.61179 0.00000 0.00000 -0.00001 -0.00001 1.61178 A60 1.53873 0.00000 0.00000 -0.00001 -0.00001 1.53872 A61 1.55798 0.00000 0.00000 0.00001 0.00001 1.55799 A62 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A63 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A64 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A65 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.59967 0.00000 0.00000 -0.00001 -0.00001 -0.59968 D2 2.94903 0.00000 0.00000 0.00001 0.00001 2.94904 D3 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D4 1.63275 0.00000 0.00000 0.00000 0.00000 1.63276 D5 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D6 -0.02343 0.00000 0.00000 0.00001 0.00001 -0.02342 D7 -1.77604 0.00000 0.00000 0.00000 0.00000 -1.77605 D8 -1.33971 0.00000 0.00000 0.00000 0.00000 -1.33971 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D11 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.57384 0.00000 0.00000 0.00001 0.00001 0.57385 D14 2.73729 0.00000 0.00000 0.00001 0.00001 2.73730 D15 -1.53275 0.00000 0.00000 0.00001 0.00001 -1.53274 D16 -2.95668 0.00000 0.00000 -0.00001 -0.00001 -2.95669 D17 -0.79323 0.00000 0.00000 -0.00001 -0.00001 -0.79324 D18 1.21991 0.00000 0.00000 -0.00001 -0.00001 1.21990 D19 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D20 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D21 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D22 -1.24181 0.00000 0.00000 -0.00001 -0.00001 -1.24182 D23 0.92164 0.00000 0.00000 -0.00001 -0.00001 0.92163 D24 2.93478 0.00000 0.00000 -0.00001 -0.00001 2.93477 D25 -2.97911 0.00000 0.00000 0.00001 0.00001 -2.97911 D26 -1.03617 0.00000 0.00000 0.00001 0.00001 -1.03615 D27 -0.87134 0.00000 0.00000 0.00001 0.00001 -0.87134 D28 1.07160 0.00000 0.00000 0.00001 0.00001 1.07162 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.16555 0.00000 0.00000 -0.00001 -0.00001 2.16554 D31 -2.08837 0.00000 0.00000 -0.00001 -0.00001 -2.08838 D32 -2.16553 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 2.02928 0.00000 0.00000 -0.00001 -0.00001 2.02927 D35 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 D36 -2.02926 0.00000 0.00000 -0.00001 -0.00001 -2.02927 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 -0.74073 0.00000 0.00000 -0.00001 -0.00001 -0.74073 D39 1.45755 0.00000 0.00000 -0.00001 -0.00001 1.45755 D40 -2.76516 0.00000 0.00000 -0.00001 -0.00001 -2.76516 D41 -0.57386 0.00000 0.00000 0.00001 0.00001 -0.57385 D42 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D43 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D44 1.24182 0.00000 0.00000 0.00000 0.00000 1.24182 D45 -2.73730 0.00000 0.00000 0.00001 0.00001 -2.73730 D46 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D47 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D48 -0.92163 0.00000 0.00000 0.00000 0.00000 -0.92163 D49 1.53274 0.00000 0.00000 0.00001 0.00001 1.53274 D50 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21990 D51 -3.02480 0.00000 0.00000 0.00000 0.00000 -3.02479 D52 -2.93477 0.00000 0.00000 0.00000 0.00000 -2.93477 D53 -1.45755 0.00000 0.00000 0.00000 0.00000 -1.45755 D54 0.74073 0.00000 0.00000 0.00000 0.00000 0.74073 D55 2.76516 0.00000 0.00000 0.00000 0.00000 2.76516 D56 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D57 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D58 -2.94905 0.00000 0.00000 0.00001 0.00001 -2.94904 D59 0.02341 0.00000 0.00000 0.00001 0.00001 0.02342 D60 -1.19642 0.00000 0.00000 0.00001 0.00001 -1.19642 D61 1.77604 0.00000 0.00000 0.00001 0.00001 1.77605 D62 -1.63276 0.00000 0.00000 0.00001 0.00001 -1.63276 D63 1.33970 0.00000 0.00000 0.00001 0.00001 1.33971 D64 -1.07162 0.00000 0.00000 0.00001 0.00001 -1.07162 D65 0.87133 0.00000 0.00000 0.00001 0.00001 0.87134 D66 1.03615 0.00000 0.00000 0.00001 0.00001 1.03615 D67 2.97910 0.00000 0.00000 0.00001 0.00001 2.97911 D68 0.07005 0.00000 0.00000 0.00001 0.00001 0.07006 D69 -1.83232 0.00000 0.00000 0.00001 0.00001 -1.83231 D70 2.42380 0.00000 0.00000 0.00001 0.00001 2.42381 D71 -0.07007 0.00000 0.00000 0.00001 0.00001 -0.07006 D72 1.83230 0.00000 0.00000 0.00001 0.00001 1.83231 D73 -2.42382 0.00000 0.00000 0.00001 0.00001 -2.42381 D74 0.38825 0.00000 0.00000 -0.00001 -0.00001 0.38824 D75 0.79532 0.00000 0.00000 0.00000 0.00000 0.79531 D76 -1.56091 0.00000 0.00000 -0.00002 -0.00002 -1.56092 D77 2.05061 0.00000 0.00000 -0.00001 -0.00001 2.05060 D78 1.93924 0.00000 0.00000 0.00001 0.00001 1.93924 D79 2.34631 0.00000 0.00000 0.00001 0.00001 2.34632 D80 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D81 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D82 -1.20528 0.00000 0.00000 0.00000 0.00000 -1.20527 D83 -0.79820 0.00000 0.00000 0.00001 0.00001 -0.79820 D84 3.12875 0.00000 0.00000 -0.00001 -0.00001 3.12875 D85 0.45708 0.00000 0.00000 0.00000 0.00000 0.45709 D86 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D87 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D88 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D89 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D90 -0.00614 0.00000 0.00000 -0.00002 -0.00002 -0.00616 D91 -1.85304 0.00000 0.00000 -0.00001 -0.00001 -1.85306 D92 1.79218 0.00000 0.00000 -0.00002 -0.00002 1.79216 D93 0.00618 0.00000 0.00000 -0.00002 -0.00002 0.00616 D94 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D95 -1.84688 0.00000 0.00000 -0.00002 -0.00002 -1.84690 D96 1.79834 0.00000 0.00000 -0.00003 -0.00003 1.79831 D97 1.85305 0.00000 0.00000 0.00001 0.00001 1.85306 D98 1.84690 0.00000 0.00000 0.00000 0.00000 1.84690 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D101 -1.79215 0.00000 0.00000 0.00000 0.00000 -1.79216 D102 -1.79831 0.00000 0.00000 -0.00001 -0.00001 -1.79831 D103 2.63798 0.00000 0.00000 -0.00001 -0.00001 2.63797 D104 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D105 -0.38823 0.00000 0.00000 -0.00001 -0.00001 -0.38824 D106 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D107 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D108 -0.79531 0.00000 0.00000 0.00000 0.00000 -0.79531 D109 -2.34632 0.00000 0.00000 0.00000 0.00000 -2.34632 D110 0.79819 0.00000 0.00000 0.00000 0.00000 0.79820 D111 1.56094 0.00000 0.00000 -0.00001 -0.00001 1.56092 D112 0.00993 0.00000 0.00000 0.00000 0.00000 0.00992 D113 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D114 -2.05059 0.00000 0.00000 0.00000 0.00000 -2.05060 D115 2.68158 0.00000 0.00000 0.00000 0.00000 2.68159 D116 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D117 -1.61923 0.00000 0.00000 0.00001 0.00001 -1.61922 D118 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D119 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.351450D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1704 -DE/DX = 0.0 ! ! R7 R(2,19) 2.4235 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R9 R(3,9) 1.124 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1262 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R12 R(4,10) 1.124 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1262 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R15 R(5,11) 1.1022 -DE/DX = 0.0 ! ! R16 R(5,17) 2.1704 -DE/DX = 0.0 ! ! R17 R(5,20) 2.4235 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0995 -DE/DX = 0.0 ! ! R19 R(8,16) 2.5602 -DE/DX = 0.0 ! ! R20 R(9,15) 2.4162 -DE/DX = 0.0 ! ! R21 R(10,18) 2.4162 -DE/DX = 0.0 ! ! R22 R(11,17) 2.5602 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R24 R(15,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R27 R(16,19) 1.0926 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R30 R(18,21) 1.4096 -DE/DX = 0.0 ! ! R31 R(18,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1164 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7678 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3949 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6949 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4824 -DE/DX = 0.0 ! ! A6 A(1,2,16) 92.7338 -DE/DX = 0.0 ! ! A7 A(1,2,19) 82.9634 -DE/DX = 0.0 ! ! A8 A(3,2,8) 115.8573 -DE/DX = 0.0 ! ! A9 A(3,2,16) 99.8001 -DE/DX = 0.0 ! ! A10 A(3,2,19) 126.1842 -DE/DX = 0.0 ! ! A11 A(8,2,19) 81.1874 -DE/DX = 0.0 ! ! A12 A(2,3,4) 113.5175 -DE/DX = 0.0 ! ! A13 A(2,3,9) 110.246 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.3149 -DE/DX = 0.0 ! ! A15 A(4,3,9) 110.0255 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.1564 -DE/DX = 0.0 ! ! A17 A(9,3,14) 106.2854 -DE/DX = 0.0 ! ! A18 A(3,4,5) 113.5175 -DE/DX = 0.0 ! ! A19 A(3,4,10) 110.0255 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.1564 -DE/DX = 0.0 ! ! A21 A(5,4,10) 110.246 -DE/DX = 0.0 ! ! A22 A(5,4,13) 107.3148 -DE/DX = 0.0 ! ! A23 A(10,4,13) 106.2855 -DE/DX = 0.0 ! ! A24 A(4,5,6) 119.6947 -DE/DX = 0.0 ! ! A25 A(4,5,11) 115.8572 -DE/DX = 0.0 ! ! A26 A(4,5,17) 99.8004 -DE/DX = 0.0 ! ! A27 A(4,5,20) 126.1847 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.4823 -DE/DX = 0.0 ! ! A29 A(6,5,17) 92.7345 -DE/DX = 0.0 ! ! A30 A(6,5,20) 82.9644 -DE/DX = 0.0 ! ! A31 A(11,5,20) 81.1872 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.1163 -DE/DX = 0.0 ! ! A33 A(1,6,12) 120.3949 -DE/DX = 0.0 ! ! A34 A(5,6,12) 120.7678 -DE/DX = 0.0 ! ! A35 A(3,9,15) 106.8208 -DE/DX = 0.0 ! ! A36 A(4,10,18) 106.8205 -DE/DX = 0.0 ! ! A37 A(9,15,16) 92.3487 -DE/DX = 0.0 ! ! A38 A(9,15,21) 88.1616 -DE/DX = 0.0 ! ! A39 A(9,15,23) 89.2663 -DE/DX = 0.0 ! ! A40 A(16,15,21) 109.0508 -DE/DX = 0.0 ! ! A41 A(16,15,23) 134.8498 -DE/DX = 0.0 ! ! A42 A(21,15,23) 116.0992 -DE/DX = 0.0 ! ! A43 A(2,16,15) 99.5883 -DE/DX = 0.0 ! ! A44 A(2,16,17) 107.4387 -DE/DX = 0.0 ! ! A45 A(8,16,15) 89.6251 -DE/DX = 0.0 ! ! A46 A(8,16,17) 132.7014 -DE/DX = 0.0 ! ! A47 A(8,16,19) 74.6751 -DE/DX = 0.0 ! ! A48 A(15,16,17) 106.9863 -DE/DX = 0.0 ! ! A49 A(15,16,19) 120.4102 -DE/DX = 0.0 ! ! A50 A(17,16,19) 125.9808 -DE/DX = 0.0 ! ! A51 A(5,17,16) 107.4391 -DE/DX = 0.0 ! ! A52 A(5,17,18) 99.589 -DE/DX = 0.0 ! ! A53 A(11,17,16) 132.702 -DE/DX = 0.0 ! ! A54 A(11,17,18) 89.626 -DE/DX = 0.0 ! ! A55 A(11,17,20) 74.6745 -DE/DX = 0.0 ! ! A56 A(16,17,18) 106.9861 -DE/DX = 0.0 ! ! A57 A(16,17,20) 125.9807 -DE/DX = 0.0 ! ! A58 A(18,17,20) 120.4101 -DE/DX = 0.0 ! ! A59 A(10,18,17) 92.3485 -DE/DX = 0.0 ! ! A60 A(10,18,21) 88.1627 -DE/DX = 0.0 ! ! A61 A(10,18,22) 89.2657 -DE/DX = 0.0 ! ! A62 A(17,18,21) 109.0509 -DE/DX = 0.0 ! ! A63 A(17,18,22) 134.8497 -DE/DX = 0.0 ! ! A64 A(21,18,22) 116.0992 -DE/DX = 0.0 ! ! A65 A(15,21,18) 107.9172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.3587 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 168.967 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 68.5499 -DE/DX = 0.0 ! ! D4 D(6,1,2,19) 93.5499 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 155.3317 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -1.3426 -DE/DX = 0.0 ! ! D7 D(7,1,2,16) -101.7597 -DE/DX = 0.0 ! ! D8 D(7,1,2,19) -76.7597 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D10 D(2,1,6,12) -170.3472 -DE/DX = 0.0 ! ! D11 D(7,1,6,5) 170.347 -DE/DX = 0.0 ! ! D12 D(7,1,6,12) -0.0001 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 32.8785 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 156.835 -DE/DX = 0.0 ! ! D15 D(1,2,3,14) -87.8203 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -169.4053 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) -45.4489 -DE/DX = 0.0 ! ! D18 D(8,2,3,14) 69.8958 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -65.9932 -DE/DX = 0.0 ! ! D20 D(16,2,3,9) 57.9633 -DE/DX = 0.0 ! ! D21 D(16,2,3,14) 173.308 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -71.1504 -DE/DX = 0.0 ! ! D23 D(19,2,3,9) 52.806 -DE/DX = 0.0 ! ! D24 D(19,2,3,14) 168.1507 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) -170.6906 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) -59.3679 -DE/DX = 0.0 ! ! D27 D(3,2,16,15) -49.9243 -DE/DX = 0.0 ! ! D28 D(3,2,16,17) 61.3984 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0006 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 124.0768 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -119.6548 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -124.0756 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0006 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.269 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 119.656 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.2678 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0006 -DE/DX = 0.0 ! ! D38 D(2,3,9,15) -42.4404 -DE/DX = 0.0 ! ! D39 D(4,3,9,15) 83.5116 -DE/DX = 0.0 ! ! D40 D(14,3,9,15) -158.4319 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) -32.8796 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) 169.4058 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) 65.9931 -DE/DX = 0.0 ! ! D44 D(3,4,5,20) 71.151 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) -156.836 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) 45.4493 -DE/DX = 0.0 ! ! D47 D(10,4,5,17) -57.9633 -DE/DX = 0.0 ! ! D48 D(10,4,5,20) -52.8054 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) 87.8193 -DE/DX = 0.0 ! ! D50 D(13,4,5,11) -69.8954 -DE/DX = 0.0 ! ! D51 D(13,4,5,17) -173.308 -DE/DX = 0.0 ! ! D52 D(13,4,5,20) -168.1501 -DE/DX = 0.0 ! ! D53 D(3,4,10,18) -83.5112 -DE/DX = 0.0 ! ! D54 D(5,4,10,18) 42.4408 -DE/DX = 0.0 ! ! D55 D(13,4,10,18) 158.4322 -DE/DX = 0.0 ! ! D56 D(4,5,6,1) 34.3593 -DE/DX = 0.0 ! ! D57 D(4,5,6,12) -155.3312 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) -168.968 -DE/DX = 0.0 ! ! D59 D(11,5,6,12) 1.3415 -DE/DX = 0.0 ! ! D60 D(17,5,6,1) -68.55 -DE/DX = 0.0 ! ! D61 D(17,5,6,12) 101.7594 -DE/DX = 0.0 ! ! D62 D(20,5,6,1) -93.5505 -DE/DX = 0.0 ! ! D63 D(20,5,6,12) 76.759 -DE/DX = 0.0 ! ! D64 D(4,5,17,16) -61.3996 -DE/DX = 0.0 ! ! D65 D(4,5,17,18) 49.9233 -DE/DX = 0.0 ! ! D66 D(6,5,17,16) 59.3668 -DE/DX = 0.0 ! ! D67 D(6,5,17,18) 170.6896 -DE/DX = 0.0 ! ! D68 D(3,9,15,16) 4.0134 -DE/DX = 0.0 ! ! D69 D(3,9,15,21) -104.9844 -DE/DX = 0.0 ! ! D70 D(3,9,15,23) 138.8734 -DE/DX = 0.0 ! ! D71 D(4,10,18,17) -4.0147 -DE/DX = 0.0 ! ! D72 D(4,10,18,21) 104.9832 -DE/DX = 0.0 ! ! D73 D(4,10,18,22) -138.8746 -DE/DX = 0.0 ! ! D74 D(9,15,16,2) 22.2449 -DE/DX = 0.0 ! ! D75 D(9,15,16,8) 45.5684 -DE/DX = 0.0 ! ! D76 D(9,15,16,17) -89.4335 -DE/DX = 0.0 ! ! D77 D(9,15,16,19) 117.491 -DE/DX = 0.0 ! ! D78 D(21,15,16,2) 111.1101 -DE/DX = 0.0 ! ! D79 D(21,15,16,8) 134.4335 -DE/DX = 0.0 ! ! D80 D(21,15,16,17) -0.5683 -DE/DX = 0.0 ! ! D81 D(21,15,16,19) -153.6438 -DE/DX = 0.0 ! ! D82 D(23,15,16,2) -69.0572 -DE/DX = 0.0 ! ! D83 D(23,15,16,8) -45.7337 -DE/DX = 0.0 ! ! D84 D(23,15,16,17) 179.2644 -DE/DX = 0.0 ! ! D85 D(23,15,16,19) 26.1889 -DE/DX = 0.0 ! ! D86 D(9,15,21,18) 92.7747 -DE/DX = 0.0 ! ! D87 D(16,15,21,18) 0.9241 -DE/DX = 0.0 ! ! D88 D(23,15,21,18) -178.9439 -DE/DX = 0.0 ! ! D89 D(2,16,17,5) 0.0006 -DE/DX = 0.0 ! ! D90 D(2,16,17,11) -0.3519 -DE/DX = 0.0 ! ! D91 D(2,16,17,18) -106.1716 -DE/DX = 0.0 ! ! D92 D(2,16,17,20) 102.6842 -DE/DX = 0.0 ! ! D93 D(8,16,17,5) 0.3539 -DE/DX = 0.0 ! ! D94 D(8,16,17,11) 0.0013 -DE/DX = 0.0 ! ! D95 D(8,16,17,18) -105.8183 -DE/DX = 0.0 ! ! D96 D(8,16,17,20) 103.0374 -DE/DX = 0.0 ! ! D97 D(15,16,17,5) 106.172 -DE/DX = 0.0 ! ! D98 D(15,16,17,11) 105.8194 -DE/DX = 0.0 ! ! D99 D(15,16,17,18) -0.0002 -DE/DX = 0.0 ! ! D100 D(15,16,17,20) -151.1445 -DE/DX = 0.0 ! ! D101 D(19,16,17,5) -102.6828 -DE/DX = 0.0 ! ! D102 D(19,16,17,11) -103.0354 -DE/DX = 0.0 ! ! D103 D(19,16,17,18) 151.145 -DE/DX = 0.0 ! ! D104 D(19,16,17,20) 0.0007 -DE/DX = 0.0 ! ! D105 D(5,17,18,10) -22.2441 -DE/DX = 0.0 ! ! D106 D(5,17,18,21) -111.1104 -DE/DX = 0.0 ! ! D107 D(5,17,18,22) 69.0569 -DE/DX = 0.0 ! ! D108 D(11,17,18,10) -45.5679 -DE/DX = 0.0 ! ! D109 D(11,17,18,21) -134.4342 -DE/DX = 0.0 ! ! D110 D(11,17,18,22) 45.7332 -DE/DX = 0.0 ! ! D111 D(16,17,18,10) 89.435 -DE/DX = 0.0 ! ! D112 D(16,17,18,21) 0.5687 -DE/DX = 0.0 ! ! D113 D(16,17,18,22) -179.2639 -DE/DX = 0.0 ! ! D114 D(20,17,18,10) -117.4904 -DE/DX = 0.0 ! ! D115 D(20,17,18,21) 153.6433 -DE/DX = 0.0 ! ! D116 D(20,17,18,22) -26.1894 -DE/DX = 0.0 ! ! D117 D(10,18,21,15) -92.775 -DE/DX = 0.0 ! ! D118 D(17,18,21,15) -0.9242 -DE/DX = 0.0 ! ! D119 D(22,18,21,15) 178.9437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320642 0.698397 -0.663845 2 6 0 -1.386290 1.355714 0.135658 3 6 0 -0.984521 0.761816 1.441514 4 6 0 -0.984849 -0.760264 1.442269 5 6 0 -1.386861 -1.355283 0.136997 6 6 0 -2.320938 -0.698362 -0.663154 7 1 0 -2.927314 1.254458 -1.392966 8 1 0 -1.226982 2.441453 0.032006 9 1 0 0.025661 1.146658 1.749486 10 1 0 0.025163 -1.145236 1.750634 11 1 0 -1.228027 -2.441194 0.034429 12 1 0 -2.927847 -1.254887 -1.391724 13 1 0 -1.713628 -1.129271 2.217488 14 1 0 -1.713132 1.131906 2.216375 15 6 0 1.410189 1.139257 -0.230729 16 6 0 0.279014 0.704296 -1.094417 17 6 0 0.278712 -0.705814 -1.093703 18 6 0 1.409709 -1.140379 -0.229576 19 1 0 -0.077254 1.345867 -1.903853 20 1 0 -0.077820 -1.348052 -1.902494 21 8 0 2.060962 -0.000438 0.283718 22 8 0 1.869576 -2.219267 0.108399 23 8 0 1.870511 2.218293 0.106157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394375 0.000000 3 C 2.494349 1.489763 0.000000 4 C 2.889248 2.519077 1.522081 0.000000 5 C 2.393929 2.710997 2.519077 1.489763 0.000000 6 C 1.396760 2.393929 2.889249 2.494348 1.394377 7 H 1.099487 2.172947 3.471516 3.983822 3.394780 8 H 2.172220 1.102248 2.206055 3.506916 3.801550 9 H 3.395621 2.154472 1.124018 2.179877 3.294700 10 H 3.838163 3.294708 2.179878 1.124018 2.154473 11 H 3.396827 3.801553 3.506916 2.206054 1.102249 12 H 2.171135 3.394780 3.983823 3.471514 2.172949 13 H 3.465677 3.258269 2.170241 1.126166 2.118089 14 H 2.975343 2.118089 1.126166 2.170241 3.258278 15 C 3.781673 2.828673 2.945080 3.484726 3.765826 16 C 2.635078 2.170407 2.833862 3.190151 2.921196 17 C 2.985503 2.921208 3.190144 2.833849 2.170384 18 C 4.181531 3.765831 3.484712 2.945073 2.828668 19 H 2.643790 2.423485 3.515072 4.056606 3.629925 20 H 3.279094 3.629946 4.056604 3.515058 2.423461 21 O 4.537036 3.707373 3.346115 3.346123 3.707373 22 O 5.164015 4.835483 4.337041 3.472123 3.369224 23 O 4.524240 3.369223 3.472133 4.337058 4.835480 6 7 8 9 10 6 C 0.000000 7 H 2.171135 0.000000 8 H 3.396826 2.516074 0.000000 9 H 3.838158 4.313547 2.489045 0.000000 10 H 3.395623 4.935370 4.169639 2.291895 0.000000 11 H 2.172220 4.310787 4.882648 4.169633 2.489046 12 H 1.099487 2.509346 4.310786 4.935365 4.313549 13 H 2.975333 4.493393 4.214644 2.902414 1.800446 14 H 3.465689 3.810066 2.592821 1.800446 2.902407 15 C 4.181525 4.491993 2.952866 2.416242 3.326110 16 C 2.985496 3.266856 2.560189 2.889232 3.402870 17 C 2.635073 3.769726 3.666010 3.402853 2.889226 18 C 3.781679 5.089055 4.455343 3.326080 2.416240 19 H 3.279074 2.896930 2.503944 3.660214 4.423953 20 H 2.643793 3.892595 4.407177 4.423940 3.660202 21 O 4.537038 5.410077 4.103263 2.758035 2.758057 22 O 4.524252 6.109912 5.596143 4.174044 2.693016 23 O 5.164006 5.118151 3.106407 2.693028 4.174079 11 12 13 14 15 11 H 0.000000 12 H 2.516073 0.000000 13 H 2.592816 3.810054 0.000000 14 H 4.214648 4.493405 2.261178 0.000000 15 C 4.455349 5.089047 4.571458 3.967809 0.000000 16 C 3.666003 3.769714 4.278003 3.887524 1.488189 17 C 2.560174 3.266852 3.887508 4.277999 2.330076 18 C 2.952875 4.492003 3.967805 4.571443 2.279636 19 H 4.407160 3.892568 5.078335 4.438261 2.248226 20 H 2.503918 2.896933 4.438241 5.078338 3.345994 21 O 4.103277 5.410080 4.388765 4.388753 1.409634 22 O 3.106424 5.118170 4.298337 5.339450 3.406719 23 O 5.596151 6.109899 5.339472 4.298343 1.220535 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330074 1.488191 0.000000 19 H 1.092578 2.234380 3.345995 0.000000 20 H 2.234379 1.092578 2.248227 2.693920 0.000000 21 O 2.360349 2.360351 1.409633 3.342151 3.342151 22 O 3.538909 2.503285 1.220535 4.533154 2.931733 23 O 2.503284 3.538911 3.406718 2.931733 4.533154 21 22 23 21 O 0.000000 22 O 2.233958 0.000000 23 O 2.233958 4.437561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306613 0.698388 -0.663497 2 6 0 -1.370627 1.355499 0.134262 3 6 0 -0.965834 0.761027 1.438922 4 6 0 -0.965839 -0.761053 1.438909 5 6 0 -1.370623 -1.355498 0.134233 6 6 0 -2.306613 -0.698372 -0.663511 7 1 0 -2.915020 1.254688 -1.390988 8 1 0 -1.211779 2.441324 0.030805 9 1 0 0.044948 1.145928 1.744845 10 1 0 0.044936 -1.145967 1.744836 11 1 0 -1.211788 -2.441324 0.030764 12 1 0 -2.915021 -1.254658 -1.391012 13 1 0 -1.692818 -1.130606 2.215558 14 1 0 -1.692801 1.130572 2.215586 15 6 0 1.425077 1.139821 -0.238443 16 6 0 0.292079 0.705055 -1.099837 17 6 0 0.292077 -0.705055 -1.099834 18 6 0 1.425080 -1.139816 -0.238440 19 1 0 -0.066121 1.346959 -1.908156 20 1 0 -0.066115 -1.346960 -1.908156 21 8 0 2.077231 0.000003 0.273983 22 8 0 1.885925 -2.218777 0.097968 23 8 0 1.885918 2.218783 0.097966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200777 0.8808674 0.6754212 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148967 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080713 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080716 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148965 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861886 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677297 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205193 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205184 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829378 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829379 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264536 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263259 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263259 Mulliken atomic charges: 1 1 C -0.148967 2 C -0.080713 3 C -0.151515 4 C -0.151514 5 C -0.080716 6 C -0.148965 7 H 0.140077 8 H 0.138114 9 H 0.107496 10 H 0.107496 11 H 0.138113 12 H 0.140077 13 H 0.102900 14 H 0.102900 15 C 0.322703 16 C -0.205193 17 C -0.205184 18 C 0.322702 19 H 0.170622 20 H 0.170621 21 O -0.264536 22 O -0.263259 23 O -0.263259 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008891 2 C 0.057401 3 C 0.058882 4 C 0.058882 5 C 0.057397 6 C -0.008889 15 C 0.322703 16 C -0.034571 17 C -0.034563 18 C 0.322702 21 O -0.264536 22 O -0.263259 23 O -0.263259 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157092 2 C -0.119429 3 C -0.063180 4 C -0.063175 5 C -0.119452 6 C -0.157080 7 H 0.140652 8 H 0.098364 9 H 0.057114 10 H 0.057113 11 H 0.098366 12 H 0.140652 13 H 0.058142 14 H 0.058143 15 C 1.154997 16 C -0.136083 17 C -0.136054 18 C 1.154986 19 H 0.094452 20 H 0.094449 21 O -0.819596 22 O -0.718153 23 O -0.718155 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016440 2 C -0.021065 3 C 0.052077 4 C 0.052081 5 C -0.021086 6 C -0.016428 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.154997 16 C -0.041631 17 C -0.041605 18 C 1.154986 19 H 0.000000 20 H 0.000000 21 O -0.819596 22 O -0.718153 23 O -0.718155 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705607534864D+02 E-N=-8.432729677120D+02 KE=-4.715049032473D+01 Exact polarizability: 112.808 0.000 122.737 7.070 0.000 70.265 Approx polarizability: 87.612 0.000 117.866 8.108 0.000 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.1900 -1.4373 -1.3345 -0.0047 0.2196 1.0430 Low frequencies --- 2.1484 60.8540 123.8669 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -812.1900 60.8540 123.8669 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8938 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 3 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 4 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 7 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 12 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 13 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 20 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2148 167.4988 218.9239 Red. masses -- 8.3667 14.3972 4.4334 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 3 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 7 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 11 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 12 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 13 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 14 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 19 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 20 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 21 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.7614 257.8345 359.4503 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3484 0.1318 2.8089 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 3 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 4 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 5 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 6 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 7 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 8 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 9 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 10 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 11 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 12 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 13 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 14 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 15 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 19 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 20 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 21 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6283 446.5991 500.8198 Red. masses -- 11.0336 7.0440 2.1241 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 2 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 3 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 4 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 5 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 6 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 7 1 -0.15 0.00 0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 8 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 9 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 10 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 11 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 12 1 -0.15 0.00 0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 13 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 14 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 15 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 16 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 17 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 18 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 19 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 20 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 21 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 22 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 23 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9208 581.9276 601.5122 Red. masses -- 6.2301 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4600 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 2 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 3 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 4 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 5 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 6 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 7 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 8 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 9 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 10 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 11 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 12 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 13 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 14 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 15 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 16 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 17 6 0.19 -0.14 0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 18 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 19 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 20 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 21 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 22 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 23 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.2420 698.0953 734.5358 Red. masses -- 6.7830 12.1762 6.0655 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2672 0.8738 4.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 6 0.02 -0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 0.02 3 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 6 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 7 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 8 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 9 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 10 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 12 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 13 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 14 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 15 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 0.05 0.39 -0.04 0.09 0.06 -0.30 19 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 20 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 21 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 22 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 -0.09 0.11 0.02 23 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 0.09 0.11 -0.02 19 20 21 A A A Frequencies -- 771.5545 802.3415 819.7736 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5757 72.0886 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 3 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 4 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 6 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 7 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 9 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 11 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 12 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 13 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 20 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5843 891.9302 971.0804 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6386 1.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 2 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 3 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 4 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 7 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 10 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 12 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 13 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 14 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 15 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 20 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7595 984.8493 996.8592 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 2 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 3 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 4 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 5 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 6 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 7 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 8 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 9 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 10 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 11 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 12 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 13 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 14 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 15 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 19 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 20 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1426 1063.8560 1068.9954 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0560 1.9137 19.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 2 6 0.06 -0.03 -0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 3 6 -0.13 0.00 -0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 4 6 0.13 0.00 0.02 0.03 -0.14 0.12 0.03 0.00 0.02 5 6 -0.06 -0.03 0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 6 6 -0.02 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 7 1 0.13 0.15 0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 8 1 -0.17 0.03 0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 9 1 -0.01 0.11 -0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 10 1 0.01 0.11 0.45 0.01 -0.18 0.08 0.01 0.07 0.14 11 1 0.17 0.03 -0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 12 1 -0.13 0.15 -0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 13 1 -0.21 0.04 -0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 14 1 0.21 0.04 0.24 0.04 0.18 0.08 0.03 0.03 0.02 15 6 0.00 0.00 0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 16 6 0.00 0.00 -0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 17 6 0.00 0.00 0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 18 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 19 1 -0.22 -0.03 0.04 -0.12 0.17 0.15 0.46 0.38 0.23 20 1 0.22 -0.03 -0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 21 8 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 22 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9810 1099.5867 1101.8408 Red. masses -- 1.1732 5.1434 1.6994 Frc consts -- 0.8303 3.6640 1.2156 IR Inten -- 3.2128 2.8591 9.3836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 3 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 4 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 5 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 7 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 8 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 10 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 11 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 12 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 13 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 14 1 0.01 -0.11 0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 16 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.04 0.02 -0.01 18 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 19 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 20 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 21 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 22 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 23 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6181 1167.5001 1182.3579 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3472 3.2308 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 3 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 4 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 5 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 6 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 7 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 8 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 9 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 10 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 11 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 12 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 13 1 0.09 0.38 0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 14 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 -0.05 0.10 -0.12 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 20 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6997 1203.0927 1208.2668 Red. masses -- 1.4778 1.5013 2.0268 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0885 0.8586 162.6583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 4 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 5 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 6 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 7 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 8 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 9 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 10 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 11 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 12 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 13 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 14 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 15 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 16 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 18 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 20 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 21 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7585 1303.9947 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 3 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 5 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 6 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 7 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 8 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 9 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 10 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 11 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 12 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 13 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 14 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 20 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5400 1401.5407 1409.4238 Red. masses -- 8.1497 1.1166 3.5019 Frc consts -- 9.2978 1.2923 4.0986 IR Inten -- 220.4125 5.3843 1.5325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 2 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 3 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 4 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 5 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 6 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 7 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 8 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 9 1 -0.06 0.04 0.13 -0.23 0.24 0.39 0.05 -0.27 0.27 10 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 11 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 12 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 13 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.19 14 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.19 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 20 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 21 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1972 1442.3968 1470.7332 Red. masses -- 1.1212 2.2877 6.0533 Frc consts -- 1.3230 2.8042 7.7145 IR Inten -- 3.2348 2.8755 95.6568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 3 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 4 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 5 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 6 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 7 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 9 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 10 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 11 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 12 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 13 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 14 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 20 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 21 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1348 1665.6982 1691.7648 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4321 15.6717 14.1495 IR Inten -- 1.9071 14.3373 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 3 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 4 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 5 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 6 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 7 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 8 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 9 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 10 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 11 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 12 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 13 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 14 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 19 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 20 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6478 2176.0253 2980.7305 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3483 202.3300 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 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 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 10 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4053 3071.9411 3073.1780 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0992 11.7116 4.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.00 0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 4 6 -0.06 0.00 0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.38 0.16 0.14 0.50 0.18 0.14 0.49 0.18 0.13 10 1 0.38 -0.16 0.14 0.50 -0.18 0.14 -0.49 0.18 -0.13 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.34 0.19 -0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 14 1 0.34 -0.19 -0.39 -0.30 0.13 0.30 -0.31 0.14 0.31 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2092 3166.3766 3186.6599 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6931 4.6759 32.5320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 2 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 7 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 8 1 0.10 0.68 -0.07 0.10 0.68 -0.07 -0.02 -0.11 0.01 9 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 0.02 -0.11 -0.01 12 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8602 3224.5034 3230.5994 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2441 46.3275 82.8258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 20 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.201852048.822792672.02327 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22008 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.7 (Joules/Mol) 116.27789 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.16 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.57 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165085D-68 -68.782292 -158.377079 Total V=0 0.281766D+17 16.449889 37.877270 Vib (Bot) 0.173524D-82 -82.760640 -190.563415 Vib (Bot) 1 0.339307D+01 0.530593 1.221736 Vib (Bot) 2 0.164832D+01 0.217040 0.499754 Vib (Bot) 3 0.146090D+01 0.164620 0.379051 Vib (Bot) 4 0.120412D+01 0.080671 0.185753 Vib (Bot) 5 0.903934D+00 -0.043863 -0.100999 Vib (Bot) 6 0.837210D+00 -0.077166 -0.177681 Vib (Bot) 7 0.754119D+00 -0.122560 -0.282205 Vib (Bot) 8 0.510106D+00 -0.292340 -0.673137 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777858 Vib (Bot) 10 0.385043D+00 -0.414491 -0.954401 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114957 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394914 Vib (V=0) 0.296170D+03 2.471541 5.690934 Vib (V=0) 1 0.392972D+01 0.594361 1.368567 Vib (V=0) 2 0.222248D+01 0.346838 0.798624 Vib (V=0) 3 0.204409D+01 0.310501 0.714954 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153300D+01 0.185543 0.427229 Vib (V=0) 6 0.147515D+01 0.168837 0.388761 Vib (V=0) 7 0.140482D+01 0.147620 0.339908 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008032 13.834006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000790 0.000000829 -0.000000208 2 6 0.000000867 -0.000000015 -0.000000814 3 6 0.000000080 0.000000057 -0.000000016 4 6 0.000000194 0.000000165 0.000000157 5 6 -0.000000791 -0.000000359 -0.000000119 6 6 -0.000000350 -0.000000943 0.000000052 7 1 -0.000000037 -0.000000004 0.000000020 8 1 -0.000000229 0.000000175 0.000000226 9 1 0.000000045 -0.000000010 0.000000026 10 1 0.000000000 0.000000089 0.000000039 11 1 0.000000044 -0.000000081 0.000000013 12 1 -0.000000038 -0.000000015 0.000000021 13 1 -0.000000007 -0.000000045 0.000000007 14 1 0.000000016 0.000000024 -0.000000045 15 6 0.000000593 0.000000016 0.000000006 16 6 -0.000000368 0.000000481 0.000000493 17 6 0.000000846 -0.000000262 -0.000000042 18 6 0.000000125 -0.000000118 -0.000000192 19 1 -0.000000350 0.000000050 0.000000282 20 1 0.000000066 0.000000023 -0.000000007 21 8 0.000000050 0.000000052 0.000000128 22 8 0.000000019 -0.000000181 0.000000002 23 8 0.000000012 0.000000075 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000943 RMS 0.000000316 1|1|UNPC-CHWS-266|Freq|RAM1|ZDO|C10H10O3|BYL109|10-Nov-2011|0||# opt=( calcall,ts,modredundant,noeigen) freq am1 geom=connectivity||Opt exo t s am1 bond deriv||0,1|C,-2.3206416377,0.6983974727,-0.6638451509|C,-1. 3862899803,1.3557139324,0.1356577102|C,-0.9845205883,0.7618162677,1.44 15138461|C,-0.9848487652,-0.7602641439,1.4422687253|C,-1.3868610466,-1 .3552828611,0.1369974699|C,-2.3209380892,-0.6983621682,-0.6631540004|H ,-2.9273138739,1.2544583924,-1.3929663488|H,-1.2269822028,2.4414527592 ,0.0320056858|H,0.0256609287,1.1466580834,1.7494860418|H,0.025163265,- 1.1452363621,1.7506335445|H,-1.228027091,-2.4411943644,0.0344294037|H, -2.9278471068,-1.2548873076,-1.3917235383|H,-1.7136283289,-1.129271036 3,2.2174880384|H,-1.713132157,1.1319064545,2.2163747335|C,1.4101893936 ,1.1392574427,-0.2307293152|C,0.2790138552,0.7042960098,-1.0944174869| C,0.2787124893,-0.7058143508,-1.0937026188|C,1.4097085203,-1.140378675 5,-0.2295756512|H,-0.0772536692,1.3458672789,-1.9038532611|H,-0.077819 7733,-1.3480521908,-1.9024936771|O,2.0609619893,-0.000438443,0.2837183 579|O,1.8695762638,-2.219267255,0.1083988283|O,1.8705110749,2.21829278 49,0.1061572834||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0504199|RMSD =3.142e-009|RMSF=3.163e-007|ZeroPoint=0.1853006|Thermal=0.1953013|Dipo le=-2.0725814,0.000079,-0.7044145|DipoleDeriv=0.0365531,0.088901,-0.03 62081,0.4660904,-0.1859521,-0.2478659,0.2636539,-0.1812623,-0.321878,- 0.5233526,0.0916031,0.2285692,-0.0721038,-0.0285505,0.0351528,-0.15090 04,0.1793894,0.193616,-0.0168062,0.0125605,-0.00133,-0.0296261,-0.0856 349,-0.0327722,-0.0376051,-0.0647136,-0.0870987,-0.016791,-0.012595,-0 .0013062,0.0295625,-0.0855452,0.0327702,-0.0376097,0.0647273,-0.087187 4,-0.5234062,-0.0911467,0.2286585,0.0721679,-0.0287585,-0.0350306,-0.1 51036,-0.1790998,0.1938102,0.0363172,-0.0890413,-0.0360099,-0.4659335, -0.1852608,0.2477467,0.2641937,0.1810039,-0.3222971,0.1904036,-0.05887 26,-0.0027893,-0.0711918,0.0912169,-0.0394679,0.0095645,-0.03435,0.140 3361,0.0668693,0.028262,-0.0162127,-0.0320399,0.1960439,0.0243831,-0.0 138997,-0.0087782,0.0321797,0.0689513,0.0151874,0.0131663,0.0150263,0. 0423752,0.0206358,0.021051,0.0248638,0.0600145,0.0689377,-0.0151852,0. 0131724,-0.0150175,0.042343,-0.0206223,0.0210561,-0.0248555,0.0600591, 0.0668757,-0.0282232,-0.0161972,0.0320807,0.1960246,-0.0245379,-0.0139 314,0.0086216,0.0321967,0.1904599,0.0588276,-0.0028315,0.0711601,0.091 2351,0.0395174,0.0095104,0.0343957,0.1402622,0.0570534,0.0161814,-0.02 85711,0.012803,0.0610901,-0.0413385,-0.0237164,-0.0021703,0.0562819,0. 0570431,-0.0162079,-0.0285383,-0.0128263,0.0611465,0.0413472,-0.023701 5,0.0021767,0.0562399,1.1378556,0.0918537,0.1159591,0.3835283,1.913519 3,-0.083006,0.6609689,0.0788631,0.4136148,-0.1033816,-0.2575237,-0.155 8247,-0.6614879,-0.2222472,0.2702747,-0.3499007,-0.016907,-0.0826193,- 0.1029226,0.2573052,-0.1562215,0.6610793,-0.2228873,-0.2700661,-0.3505 596,0.0171995,-0.0823528,1.1376221,-0.0914038,0.1160953,-0.3825343,1.9 137167,0.0814395,0.6612891,-0.0806549,0.4136182,-0.0093464,-0.0096955, 0.0537055,0.0002145,0.1335851,-0.0946928,-0.0030933,-0.0956552,0.15911 62,-0.0093464,0.0098112,0.0537359,-0.0001552,0.1337732,0.0946945,-0.00 30467,0.0956809,0.1589209,-0.5824752,-0.0002783,-0.1777977,-0.0003021, -1.4777722,0.0005813,-0.2525603,0.0005995,-0.3985407,-0.6133763,0.3178 68,-0.0818101,0.3913217,-1.1767823,0.0173879,-0.2500539,0.2257343,-0.3 643002,-0.6136779,-0.3181877,-0.0814949,-0.3918163,-1.1767315,-0.01653 09,-0.2497581,-0.2248092,-0.364055|Polar=112.776395,0.0058628,122.7368 506,7.1642762,-0.0277315,70.2967039|HyperPolar=617.4965102,-0.303795,- 54.801529,0.0295051,-315.06992,0.1500652,-2.4784734,108.3599381,-0.078 8556,-115.3710512|PG=C01 [X(C10H10O3)]|NImag=1||0.46431909,0.00401088, 0.75693521,0.30070963,-0.02748690,0.46562157,-0.19432005,-0.01943196,- 0.12467321,0.28015425,-0.14043715,-0.15932002,-0.11361860,0.16509633,0 .68281030,-0.17762469,-0.10717391,-0.20991366,0.28038811,0.00551397,0. 57243871,-0.01858454,-0.00766770,-0.03767016,-0.06759835,0.02659891,-0 .05619105,0.52985911,-0.00043211,0.01390713,-0.00661598,0.02163515,-0. 10632635,0.07941277,0.00086974,0.56624026,-0.02437123,0.00591791,-0.03 723237,-0.06762832,0.08287350,-0.23495762,0.04002182,-0.01598316,0.568 75362,-0.00621800,-0.00867691,-0.00306813,0.01074756,0.01119863,-0.001 83630,-0.07013687,-0.00026433,-0.00111442,0.52985843,-0.00242056,-0.00 402271,0.00008609,0.00786296,-0.03230214,0.02328336,0.00018878,-0.2425 1004,-0.00086766,-0.00081449,0.56627244,0.00142215,0.00342352,-0.00008 713,-0.00757375,0.03364147,-0.00426990,-0.00111426,0.00104218,-0.06703 590,0.04002942,0.01596837,0.56872282,0.03881381,0.13119565,0.02795046, -0.09639910,-0.00472484,0.00276586,0.01073937,-0.00788869,-0.00758032, -0.06761716,-0.02171788,-0.06764163,0.28000570,0.03168428,-0.06754791, 0.02930411,0.00476466,-0.00914397,0.00239170,-0.01121855,-0.03235040,- 0.03361049,-0.02667040,-0.10646631,-0.08297204,-0.16464504,0.68293874, -0.00803035,0.02787150,0.00168563,0.00276081,-0.00238936,-0.00559442,- 0.00183522,-0.02325472,-0.00421349,-0.05619746,-0.07951595,-0.23479768 ,0.28054869,-0.00574242,0.57244851,-0.08431757,-0.05146921,-0.02002244 ,0.03874386,-0.03173730,-0.00801051,-0.00621321,0.00242284,0.00141828, -0.01858124,0.00042167,-0.02437398,-0.19425076,0.14027510,-0.17771738, 0.46431668,0.05132284,-0.38355794,0.04737621,-0.13121213,-0.06753552,- 0.02780046,0.00867469,-0.00403081,-0.00342008,0.00764429,0.01390442,-0 .00595832,0.01932120,-0.15916834,0.10719860,-0.00358820,0.75699240,-0. 02009339,-0.04707637,-0.08931015,0.02806743,-0.02924761,0.00174239,-0. 00307669,-0.00008092,-0.00008374,-0.03767501,0.00658130,-0.03723323,-0 .12464192,0.11361989,-0.21013076,0.30072358,0.02707214,0.46556587,-0.1 2703583,0.07186819,-0.10012509,-0.01002691,0.00638052,-0.02436831,0.00 115178,-0.00256520,-0.00153311,-0.00044165,0.00006970,0.00040217,0.005 71628,-0.00078920,-0.00270074,0.00190271,0.00957789,-0.00358577,0.1335 0761,0.07611292,-0.10739552,0.09360842,-0.00739442,0.00761081,-0.00852 830,-0.00148919,-0.00084992,-0.00077751,-0.00002868,-0.00005360,-0.000 07588,-0.00101966,-0.00349897,-0.00036569,0.01793476,-0.02870146,0.021 68465,-0.08498827,0.13314443,-0.09756452,0.09763280,-0.15898935,-0.023 80974,0.00409783,-0.01647244,-0.00388559,0.00052721,0.00100973,0.00049 094,-0.00024271,-0.00032105,-0.00511218,0.00003101,0.00240651,-0.00318 346,0.00360767,0.00210595,0.12835893,-0.10464609,0.17368548,-0.0045121 2,-0.02694770,-0.00395600,-0.03875289,-0.03678980,0.00045636,0.0053155 0,0.00581738,-0.00225316,0.00045040,0.00131601,-0.00041664,0.00120022, 0.00071942,-0.00057665,0.00011339,0.00033839,-0.00576509,-0.00117000,- 0.00008855,0.00084739,0.04333486,-0.01000324,-0.01969512,-0.00442259,- 0.04282298,-0.30300108,0.02568164,0.00052943,-0.01787192,0.01193194,0. 00033504,-0.00005787,0.00076630,-0.00159580,0.00005715,0.00066527,-0.0 0123808,-0.00128096,0.00063719,0.00005495,0.00017196,-0.00051639,0.048 68680,0.34659696,-0.00579093,-0.01672328,0.00164312,0.00077580,0.02587 712,-0.03740157,-0.00130621,0.02820406,-0.00835660,-0.00129648,0.00002 366,-0.00320659,-0.00052759,-0.00061109,0.00002460,-0.00300471,-0.0013 5435,0.00159071,0.00050453,-0.00048367,-0.00064046,0.00597862,-0.03119 284,0.05044692,-0.00008953,0.00043618,-0.00031921,-0.01238277,-0.00021 162,-0.01513117,-0.23205988,-0.07255896,-0.05817310,-0.00227028,-0.010 46864,-0.00200582,-0.00017524,0.00033600,0.00017212,-0.00002246,0.0000 2335,0.00009424,0.00003270,-0.00003738,-0.00012759,-0.00011271,0.00027 405,-0.00026937,0.27704574,0.00042048,0.00040200,0.00200110,0.00693818 ,0.00580044,0.00215569,-0.07183149,-0.06632101,-0.02072092,-0.02635401 ,-0.02438493,-0.00729995,-0.00031641,-0.00206946,0.00028802,0.00031389 ,-0.00054747,0.00021227,0.00006598,0.00016759,0.00018453,0.00041992,-0 .00009874,0.00045806,0.08595446,0.08473779,-0.00146495,0.00126127,-0.0 0253849,-0.02846335,-0.00281374,-0.01909498,-0.05713262,-0.02148441,-0 .05378132,-0.00311044,-0.00387024,0.00354005,0.00056607,0.00003618,-0. 00017124,-0.00028948,0.00065027,-0.00001958,-0.00015353,-0.00036183,-0 .00057685,-0.00016371,0.00022251,-0.00019271,0.06997348,0.02365432,0.0 7258279,-0.00002261,-0.00002349,0.00009417,-0.00017523,-0.00033665,0.0 0017233,-0.00225434,0.01045703,-0.00201311,-0.23199636,0.07257253,-0.0 5823802,-0.01238521,0.00020444,-0.01513219,-0.00008988,-0.00043627,-0. 00031964,0.00000299,0.00000574,0.00000627,0.00005962,-0.00001517,0.000 07694,0.00074766,-0.00027247,0.00006588,0.27697007,-0.00031439,-0.0005 4813,-0.00021178,0.00031612,-0.00206985,-0.00028624,0.02634130,-0.0243 8970,0.00732883,0.07184611,-0.06634145,0.02075927,-0.00695856,0.005803 98,-0.00217399,-0.00042170,0.00039907,-0.00200386,-0.00007932,0.000000 48,0.00007273,0.00018357,-0.00017207,0.00030143,0.00027154,-0.00152915 ,0.00027682,-0.08596774,0.08476504,-0.00028945,-0.00064964,-0.00001873 ,0.00056573,-0.00003454,-0.00017090,-0.00313493,0.00389941,0.00352887, -0.05719646,0.02152227,-0.05382455,-0.02845511,0.00280134,-0.01909607, -0.00146508,-0.00126355,-0.00253529,-0.00004120,0.00000396,0.00003908, 0.00001270,0.00002455,0.00002769,0.00006549,-0.00027476,0.00053306,0.0 7005068,-0.02369757,0.07263139,0.00011361,-0.00034489,-0.00576508,0.00 120076,-0.00072047,-0.00057620,0.00044968,-0.00131663,-0.00041564,0.00 531269,-0.00582945,-0.00225234,-0.03871766,0.03667484,0.00040846,-0.00 449655,0.02693755,-0.00398101,-0.00005727,0.00069533,0.00023985,-0.000 37209,0.00027239,0.00021183,0.00005955,-0.00018366,0.00001287,-0.00011 301,-0.00042007,-0.00016340,0.04329285,0.00123447,-0.00128060,-0.00063 184,0.00159472,0.00005673,-0.00066504,-0.00033653,-0.00005794,-0.00076 926,-0.00054074,-0.01790910,-0.01192148,0.04270864,-0.30308639,-0.0254 1674,0.00999085,-0.01968996,0.00444553,-0.00008843,-0.00013006,0.00009 159,-0.00027200,0.00000564,0.00019723,0.00001515,-0.00017232,-0.000024 35,-0.00027431,-0.00009911,-0.00022253,-0.04854853,0.34670094,-0.00300 525,0.00135862,0.00159005,-0.00052905,0.00061128,0.00002462,-0.0012961 1,-0.00002625,-0.00320582,-0.00131774,-0.02819407,-0.00831682,0.000721 56,-0.02561220,-0.03735043,-0.00579344,0.01674671,0.00162215,0.0002244 8,0.00025173,-0.00015873,0.00021202,-0.00019748,-0.00014505,0.00007679 ,-0.00030126,0.00002802,-0.00026929,-0.00045804,-0.00019204,0.00604029 ,0.03089454,0.05038529,0.00189106,-0.00959434,-0.00358548,0.00571695,0 .00078262,-0.00270133,-0.00044166,-0.00006914,0.00040227,0.00115343,0. 00256282,-0.00153527,-0.01002646,-0.00639713,-0.02435844,-0.12709888,- 0.07195930,-0.10009367,-0.00058187,0.00008978,0.00101082,-0.00005753,0 .00008863,0.00022430,0.00000303,0.00007927,-0.00004128,0.00003269,-0.0 0006608,-0.00015334,-0.00116999,-0.00005386,0.00050479,0.13358011,-0.0 1795087,-0.02871472,-0.02165259,0.00101064,-0.00349941,0.00037269,0.00 002933,-0.00005327,0.00007544,0.00148450,-0.00085138,0.00077999,0.0073 7834,0.00761475,0.00851474,-0.07620138,-0.10752216,-0.09361684,-0.0000 8872,-0.00044521,-0.00006398,-0.00069512,-0.00013014,-0.00025186,-0.00 000574,0.00000037,-0.00000390,0.00003731,0.00016778,0.00036116,0.00008 995,0.00017294,0.00048266,0.08511540,0.13327953,-0.00316724,-0.0035757 6,0.00213101,-0.00511321,-0.00002301,0.00240616,0.00049102,0.00024224, -0.00032137,-0.00388726,-0.00052372,0.00100943,-0.02381872,-0.00411161 ,-0.01647652,-0.09753075,-0.09764230,-0.15879989,0.00101094,0.00006354 ,-0.00045843,0.00024050,-0.00009173,-0.00015841,0.00000625,-0.00007269 ,0.00003915,-0.00012770,-0.00018521,-0.00057701,0.00084752,0.00051520, -0.00064145,0.12831921,0.10463161,0.17347792,0.00024402,0.00010640,0.0 0004387,-0.00041468,0.00015128,-0.00009214,0.00095690,-0.00699508,0.00 375284,-0.13844456,-0.04999538,0.10434446,0.00537319,0.00128876,0.0028 5400,-0.00022020,-0.00032714,-0.00075942,0.00003753,-0.00001902,-0.000 04050,0.00005715,-0.00006487,-0.00004612,0.00008885,0.00015440,0.00001 777,-0.02972191,-0.00424867,0.01716089,-0.00000435,0.00003167,-0.00000 137,-0.00019539,0.00006288,0.00021690,0.16080635,0.00064556,0.00074969 ,0.00011801,-0.00055218,-0.00216686,-0.00110117,-0.01924090,-0.0261000 1,0.02033657,-0.04780658,-0.05988313,0.05020181,0.00257206,0.00573344, -0.00582881,0.00043462,-0.00106194,-0.00030691,-0.00002245,-0.00001865 ,0.00001172,-0.00027168,-0.00003907,0.00062500,0.00015499,-0.00198478, -0.00014429,0.00421987,0.00548334,-0.00262648,-0.00008112,-0.00020253, -0.00024243,-0.00024261,0.00004603,0.00027364,0.05958700,0.08087090,0. 00098466,0.00162118,0.00055492,-0.00127039,-0.00048218,-0.00022113,0.0 0460170,0.00925214,-0.00014118,0.10598905,0.05326712,-0.14704307,0.011 27367,0.00080725,-0.03864590,0.00128526,-0.00258125,0.00022856,0.00004 063,-0.00002645,-0.00005798,0.00005945,-0.00007622,0.00008438,-0.00012 705,0.00005744,-0.00012705,0.00297157,-0.00020341,0.00440273,0.0000091 3,-0.00035252,-0.00029698,-0.00046388,-0.00000478,0.00053831,-0.126725 83,-0.06055968,0.18212191,-0.00022029,0.00032603,-0.00075960,0.0053717 4,-0.00128579,0.00285734,-0.13839982,0.05013211,0.10427294,0.00096829, 0.00698699,0.00373713,-0.00041449,-0.00015213,-0.00009152,0.00024371,- 0.00010613,0.00004393,-0.00019532,-0.00006257,0.00021685,-0.00000433,- 0.00003175,-0.00000124,-0.02972167,0.00428088,0.01715817,0.00008871,-0 .00015528,0.00001798,0.00005730,0.00006478,-0.00004645,0.00003755,0.00 001895,-0.00004052,0.00083791,-0.00017636,-0.00010191,0.16075196,-0.00 043366,-0.00105899,0.00030856,-0.00256076,0.00574004,0.00578352,0.0479 4496,-0.06002814,-0.05033356,0.01923353,-0.02614061,-0.02031266,0.0005 5012,-0.00216552,0.00110314,-0.00064434,0.00074823,-0.00011820,0.00024 226,0.00004569,-0.00027324,0.00008106,-0.00020196,0.00024232,-0.004201 69,0.00548612,0.00261804,-0.00015601,-0.00198450,0.00014613,0.00027169 ,-0.00003977,-0.00062487,0.00002247,-0.00001865,-0.00001174,0.00017517 ,-0.00160808,-0.00054870,-0.05974636,0.08104264,0.00128675,0.00258200, 0.00022571,0.01127547,-0.00085614,-0.03865102,0.10591845,-0.05339970,- 0.14694257,0.00457860,-0.00922843,-0.00011195,-0.00127074,0.00048464,- 0.00022267,0.00098461,-0.00162179,0.00055663,-0.00046413,0.00000546,0. 00053857,0.00000919,0.00035242,-0.00029755,0.00297621,0.00020100,0.004 39971,-0.00012691,-0.00005555,-0.00012715,0.00005922,0.00007632,0.0000 8492,0.00004061,0.00002640,-0.00005800,-0.00010184,0.00055109,0.000788 44,-0.12664023,0.06071531,0.18200428,0.00042118,0.00410101,0.00121962, -0.02027650,0.00227965,0.00604686,-0.00032123,-0.00127039,0.00023148,- 0.00062353,-0.00049460,0.00011420,0.00174922,-0.00013763,-0.00018713,0 .00191236,-0.00178928,0.00016191,0.00000726,0.00016398,-0.00016942,0.0 0051028,0.00085325,-0.00055449,-0.00038879,0.00046604,0.00366505,0.000 44017,-0.00008875,0.00005321,-0.00007951,-0.00042537,0.00023877,-0.000 39325,-0.00023849,-0.00052687,-0.00000007,-0.00003077,0.00007593,-0.00 031554,0.00039834,-0.00025630,0.53180579,-0.00085786,-0.00559365,-0.00 297022,0.00360686,0.00202008,0.00345091,-0.00023099,-0.00035273,-0.000 12319,-0.00079493,-0.00006487,0.00042282,0.00401070,-0.00189867,0.0002 5427,-0.00231749,0.00364029,-0.00163820,-0.00033956,0.00022787,-0.0001 4897,0.00206502,0.00092156,-0.00018515,0.00079770,0.00192496,-0.000288 16,-0.00077621,-0.00014080,0.00047871,-0.00057109,-0.00018931,0.000039 99,-0.00034070,-0.00025935,0.00009710,0.00019298,-0.00021575,0.0001724 5,-0.00007023,0.00022871,-0.00012122,0.32327301,1.18440910,-0.00527258 ,-0.00893760,-0.00533014,0.00799812,0.00273037,0.00704778,0.00080251,0 .00009114,0.00024355,-0.00156311,0.00011971,0.00105982,0.01813444,-0.0 0036495,-0.00111069,-0.00276250,0.01220506,-0.00566994,-0.00047728,0.0 0007463,0.00041422,0.00062054,0.00066440,-0.00044929,0.00316994,0.0000 0325,-0.00415984,0.00034910,0.00010306,-0.00025965,-0.00059102,-0.0005 7973,0.00038672,-0.00093781,-0.00035165,-0.00013966,0.00004632,-0.0000 1174,0.00025978,-0.00031963,0.00033362,-0.00021269,0.27146443,0.230404 29,0.38248165,-0.04862195,-0.05875990,-0.02228257,0.07481331,-0.001208 19,-0.01267059,-0.00763543,0.00090766,0.01167258,-0.00338081,-0.000421 93,0.00338870,0.04494746,-0.00596566,-0.00301621,-0.02846189,0.0446110 5,-0.01639648,-0.00237445,0.00028056,0.00151435,-0.00541137,0.00396508 ,0.00389723,-0.00001032,-0.00009824,-0.00107613,-0.00002355,-0.0000663 4,-0.00020637,-0.00130983,-0.00092846,0.00063519,-0.00108688,0.0000865 8,0.00192870,0.00008807,0.00017030,0.00055010,0.00076552,-0.00085857,0 .00124463,-0.16974557,-0.05185046,-0.08079461,0.34843219,0.04013596,0. 07611243,0.03315967,-0.10025686,-0.01345210,0.01279912,0.00717994,0.00 050001,-0.00772009,0.00717832,0.00066271,-0.00623022,-0.09875688,-0.00 408077,0.01431542,0.03245598,-0.07545056,0.03143219,0.00307038,-0.0005 5326,-0.00264387,0.00832920,-0.00571016,-0.00548231,-0.00019624,-0.000 11026,0.00058050,-0.00010690,0.00017488,0.00067176,0.00232778,0.001693 21,-0.00122834,0.00288239,0.00058937,-0.00202450,-0.00042584,-0.000402 31,-0.00140349,-0.00039469,0.00044474,-0.00104361,-0.04528884,-0.06691 691,-0.01086806,0.02902612,0.70585193,0.02988416,0.04528236,0.02030174 ,-0.05975444,-0.00012611,-0.00416505,0.01069157,-0.00118704,-0.0147001 0,0.00451912,0.00081133,-0.00394547,-0.04640248,0.00559001,0.00426957, 0.01761578,-0.04206780,0.01705685,0.00171683,-0.00019436,-0.00164892,0 .00340253,-0.00292430,-0.00174310,0.00044849,-0.00019153,-0.00006619,- 0.00008917,0.00005620,0.00038588,0.00191820,0.00110481,-0.00118403,0.0 0172380,0.00037384,-0.00115941,-0.00018597,-0.00026941,-0.00066412,-0. 00043494,0.00099231,-0.00175511,-0.09181943,-0.03597330,-0.13966661,0. 27567330,-0.17038154,0.42743710,-0.02849513,-0.04464854,-0.01636616,0. 04499295,0.00594158,-0.00302810,-0.00338375,0.00042698,0.00339096,-0.0 0763935,-0.00089263,0.01167731,0.07486171,0.00115880,-0.01267907,-0.04 861585,0.05879227,-0.02235564,-0.00108821,-0.00008393,0.00192961,-0.00 131034,0.00093043,0.00063472,-0.00002346,0.00006624,-0.00020675,-0.000 01016,0.00009713,-0.00107651,-0.00541703,-0.00396165,0.00390379,-0.002 37595,-0.00027831,0.00151578,0.00076608,0.00085969,0.00124428,0.000088 18,-0.00016994,0.00055089,-0.01954407,-0.04176862,-0.03073029,-0.08121 590,0.05339565,0.02209099,0.34840106,-0.03245822,-0.07540665,-0.031333 29,0.09868701,-0.00414486,-0.01430479,-0.00717184,0.00067087,0.0062239 4,-0.00716608,0.00051222,0.00770023,0.10016322,-0.01350786,-0.01278592 ,-0.04005320,0.07602659,-0.03320557,-0.00287996,0.00059225,0.00202194, -0.00232438,0.00169392,0.00122507,0.00010690,0.00017410,-0.00067144,0. 00019664,-0.00011075,-0.00058001,-0.00832659,-0.00569680,0.00548499,-0 .00306791,-0.00054904,0.00264217,0.00039415,0.00044430,0.00104092,0.00 042543,-0.00040072,0.00140296,-0.03909838,-0.05826540,-0.04728830,-0.0 5349449,-0.36983962,0.05645756,-0.02859847,0.70621783,0.01766651,0.042 15330,0.01704681,-0.04650374,-0.00556175,0.00428926,0.00452593,-0.0008 1783,-0.00395085,0.01069983,0.00116744,-0.01470959,-0.05985846,0.00016 029,-0.00415119,0.02990553,-0.04535185,0.02038040,0.00172658,-0.000376 32,-0.00116110,0.00191996,-0.00110852,-0.00118411,-0.00008930,-0.00005 596,0.00038661,0.00044837,0.00019139,-0.00006579,0.00341240,0.00292696 ,-0.00175162,0.00172002,0.00019256,-0.00165181,-0.00043578,-0.00099434 ,-0.00175524,-0.00018628,0.00026921,-0.00066579,-0.01834097,-0.0296145 7,0.00011112,0.02212012,-0.05618496,-0.09202161,0.27577322,0.16998384, 0.42709159,0.00191419,0.00179022,0.00016080,0.00174717,0.00013587,-0.0 0018730,-0.00062294,0.00049495,0.00011349,-0.00032063,0.00127061,0.000 23030,-0.02027960,-0.00226413,0.00604732,0.00041985,-0.00410237,0.0012 2506,-0.00039297,0.00023801,-0.00052712,-0.00007906,0.00042555,0.00023 831,0.00044054,0.00008856,0.00005294,-0.00038939,-0.00046143,0.0036656 9,0.00050903,-0.00085357,-0.00055355,0.00000734,-0.00016405,-0.0001691 9,-0.00031566,-0.00039835,-0.00025586,-0.00000014,0.00003075,0.0000758 2,0.03494447,-0.02442277,0.03240248,-0.01950962,0.03906296,-0.01836813 ,-0.16970317,0.04523906,-0.09184824,0.53153369,0.00231535,0.00362754,0 .00162871,-0.00399341,-0.00189687,-0.00025354,0.00079354,-0.00006593,- 0.00042167,0.00023175,-0.00035328,0.00012364,-0.00358952,0.00201634,-0 .00344821,0.00084989,-0.00558013,0.00296980,0.00033980,-0.00025933,-0. 00009677,0.00057041,-0.00018919,-0.00003948,0.00077633,-0.00014175,-0. 00047887,-0.00079364,0.00192575,0.00028062,-0.00206415,0.00092228,0.00 018397,0.00033918,0.00022787,0.00014925,0.00007015,0.00022861,0.000120 90,-0.00019302,-0.00021585,-0.00017199,0.02437483,-0.15673622,0.022139 76,0.04172054,-0.05822167,0.02968146,0.05181154,-0.06691026,0.03593759 ,-0.32272246,1.18421751,-0.00276991,-0.01221284,-0.00565937,0.01813764 ,0.00035804,-0.00111056,-0.00156384,-0.00011795,0.00106025,0.00080225, -0.00009093,0.00024364,0.00800072,-0.00272883,0.00705385,-0.00526946,0 .00894003,-0.00534192,-0.00093798,0.00035215,-0.00013988,-0.00059128,0 .00058055,0.00038615,0.00034827,-0.00010333,-0.00025904,0.00317074,-0. 00001063,-0.00416009,0.00062227,-0.00066601,-0.00044878,-0.00047765,-0 .00007425,0.00041416,-0.00031984,-0.00033390,-0.00021249,0.00004651,0. 00001219,0.00025992,0.03236853,-0.02197405,0.02043079,-0.03075190,0.04 735961,0.00003284,-0.08084100,0.01082849,-0.13971279,0.27169183,-0.231 32669,0.38294645,0.00202163,0.00748712,0.00558316,-0.01544171,-0.00066 408,0.01007109,0.00026637,0.00022064,-0.00048321,0.00071271,0.00010142 ,-0.00068433,-0.00952630,-0.00018734,0.00132981,0.00362355,-0.00758013 ,0.00286204,0.00033342,-0.00005628,-0.00023333,0.00008221,-0.00001641, 0.00033269,-0.00006518,0.00002943,0.00009071,-0.00003640,0.00000776,0. 00008520,0.00022423,0.00018727,-0.00014061,0.00024287,0.00004351,-0.00 014511,-0.00004352,-0.00002770,-0.00014743,-0.00002433,-0.00004255,0.0 0000021,-0.01026174,0.00817803,-0.02034562,-0.05180786,0.04054705,-0.0 7744613,0.00905920,0.01314504,-0.00453925,0.00159607,-0.00199104,-0.00 228694,0.07375238,-0.00171344,-0.00205509,-0.00074251,0.00226583,0.001 34187,0.00015752,-0.00001628,-0.00016908,0.00000976,-0.00022547,-0.000 07090,0.00022227,0.00311961,-0.00051965,-0.00022852,-0.00075827,0.0022 6635,-0.00097490,-0.00008418,0.00008532,0.00003948,0.00035610,-0.00002 511,-0.00055920,0.00001968,0.00002048,-0.00001581,-0.00001063,-0.00002 687,-0.00001960,-0.00016448,-0.00009740,0.00011338,-0.00015509,-0.0000 6836,0.00003154,0.00000853,0.00000689,0.00004468,-0.00001112,0.0000527 0,-0.00002047,0.00055120,0.00757195,-0.00411499,0.05318611,-0.13310365 ,0.12718016,0.00865344,-0.02877018,0.02213663,-0.00140699,-0.00395412, 0.00015270,-0.06104245,0.15730292,-0.00185975,-0.00659987,-0.00378672, 0.01706738,0.00048544,-0.01206879,-0.00035603,-0.00006933,0.00040265,- 0.00050257,-0.00005478,0.00046828,0.00672003,-0.00001293,-0.00086145,- 0.00322962,0.00610956,-0.00232263,-0.00021626,-0.00002554,0.00028714,0 .00012008,-0.00037782,-0.00039839,0.00002368,-0.00002890,-0.00011766,- 0.00000881,-0.00001512,-0.00007242,-0.00012975,-0.00004899,0.00007129, -0.00012752,-0.00000682,0.00029180,0.00003256,0.00003396,0.00008872,0. 00007477,-0.00005173,0.00003865,-0.01197361,0.00808774,-0.01555274,-0. 08556116,0.13915173,-0.18869435,-0.00303707,-0.00388906,0.00546035,-0. 00372006,-0.00150584,-0.00030096,0.08611899,-0.14228827,0.21679551,0.0 0362715,0.00758252,0.00285503,-0.00952751,0.00019250,0.00132965,0.0007 1275,-0.00010242,-0.00068431,0.00026631,-0.00022130,-0.00048304,-0.015 44338,0.00068137,0.01007113,0.00201924,-0.00748343,0.00559102,0.000242 92,-0.00004379,-0.00014509,0.00022420,-0.00018755,-0.00014045,-0.00003 640,-0.00000768,0.00008521,-0.00006520,-0.00002930,0.00009075,0.000082 08,0.00001667,0.00033295,0.00033350,0.00005595,-0.00023341,-0.00002431 ,0.00004257,0.00000018,-0.00004351,0.00002756,-0.00014747,0.00159757,0 .00198640,-0.00228890,0.00904973,-0.01316602,-0.00453545,-0.05184554,- 0.04065784,-0.07745780,-0.01026531,-0.00819107,-0.02033564,-0.00124517 ,0.00038008,0.00105103,0.07380297,0.00075445,0.00225764,0.00096912,-0. 00310896,-0.00051817,0.00022758,0.00022462,-0.00007112,-0.00022143,0.0 0001575,-0.00016892,-0.00000899,-0.00224162,0.00134199,-0.00017532,0.0 0170985,-0.00204531,0.00073836,0.00015482,-0.00006843,-0.00003113,0.00 016420,-0.00009745,-0.00011315,0.00001063,-0.00002683,0.00001952,-0.00 001961,0.00002055,0.00001563,-0.00035606,-0.00002405,0.00055872,0.0000 8386,0.00008525,-0.00003918,0.00001122,0.00005274,0.00002045,-0.000008 48,0.00000680,-0.00004453,0.00140090,-0.00395418,-0.00014803,-0.008672 47,-0.02877941,-0.02210018,-0.05330548,-0.13333249,-0.12720333,-0.0005 5591,0.00757160,0.00410018,-0.00037841,0.00017541,0.00036956,0.0611634 7,0.15753824,-0.00323302,-0.00611289,-0.00231761,0.00672322,0.00000975 ,-0.00086164,-0.00050278,0.00005553,0.00046845,-0.00035604,0.00007005, 0.00040262,0.01707057,-0.00050622,-0.01206895,-0.00185880,0.00659910,- 0.00379406,-0.00012768,0.00000724,0.00029182,-0.00012988,0.00004922,0. 00007135,-0.00000881,0.00001508,-0.00007246,0.00002372,0.00002876,-0.0 0011770,0.00012063,0.00037744,-0.00039937,-0.00021634,0.00002583,0.000 28716,0.00007478,0.00005168,0.00003858,0.00003255,-0.00003389,0.000088 80,-0.00372085,0.00151106,-0.00030245,-0.00302654,0.00392520,0.0054788 6,-0.08556548,-0.13917195,-0.18842599,-0.01197634,-0.00810601,-0.01554 877,0.00105126,-0.00037043,-0.00025055,0.08611544,0.14231177,0.2165096 3,-0.00087148,-0.00160494,-0.00056977,0.00217296,0.00020279,-0.0004137 6,-0.00091253,0.00025648,0.00054250,-0.00091284,-0.00025561,0.00054281 ,0.00217481,-0.00020383,-0.00041400,-0.00087031,0.00160550,-0.00057173 ,0.00010031,-0.00004708,0.00006810,-0.00007986,-0.00011858,-0.00002233 ,-0.00031210,-0.00008927,0.00015073,-0.00031188,0.00008937,0.00015054, -0.00007964,0.00011850,-0.00002234,0.00010027,0.00004707,0.00006794,0. 00002751,0.00006127,0.00002427,0.00002749,-0.00006121,0.00002433,-0.14 984321,0.10420027,-0.07749949,-0.04108428,0.02812800,-0.04564459,-0.04 110923,-0.02815951,-0.04562451,-0.14992525,-0.10427716,-0.07742351,-0. 00274884,-0.00286503,-0.00143810,-0.00274835,0.00286538,-0.00144153,0. 35225529,-0.00112438,0.00175220,0.00082381,-0.00448486,0.00071767,0.00 105713,0.00056089,-0.00016388,-0.00016102,-0.00055977,-0.00016330,0.00 016070,0.00448165,0.00071517,-0.00105885,0.00112606,0.00174806,-0.0008 2387,0.00014386,-0.00007161,0.00027442,-0.00037300,-0.00022880,-0.0002 7406,-0.00033854,-0.00046595,0.00014399,0.00033792,-0.00046660,-0.0001 4364,0.00037305,-0.00022854,0.00027431,-0.00014368,-0.00007180,-0.0002 7446,-0.00000407,0.00011470,0.00000099,0.00000422,0.00011469,-0.000001 08,0.08909080,-0.14433865,0.06929334,0.03090533,-0.00663152,0.02040632 ,-0.03093494,-0.00664359,-0.02039964,-0.08916803,-0.14441309,-0.069226 06,0.00167148,0.00150765,0.00124971,-0.00167124,0.00150726,-0.00125096 ,0.00016540,0.55955227,0.00060655,0.00212540,0.00142289,-0.00275845,-0 .00036201,-0.00116625,0.00079697,-0.00006752,-0.00026859,0.00079757,0. 00006708,-0.00026885,-0.00276294,0.00036132,-0.00116550,0.00060449,-0. 00212604,0.00142582,0.00026057,-0.00004342,-0.00005410,0.00012708,-0.0 0019700,0.00000867,-0.00059409,0.00033162,-0.00002935,-0.00059456,-0.0 0033094,-0.00002886,0.00012680,0.00019718,0.00000819,0.00026073,0.0000 4334,-0.00005387,0.00011843,0.00003200,0.00003244,0.00011842,-0.000032 13,0.00003248,-0.07741869,0.08350865,-0.10953262,-0.04395380,0.0156841 1,-0.01947056,-0.04392879,-0.01567836,-0.01943372,-0.07736410,-0.08344 122,-0.10937846,-0.00158722,-0.00135933,-0.00033296,-0.00158492,0.0013 5813,-0.00033306,0.23924342,-0.00021710,0.22900332,-0.00008977,0.00034 077,0.00038337,-0.00070198,-0.00003435,-0.00036255,-0.00000174,0.00005 876,0.00008110,-0.00088631,0.00023854,0.00034888,0.00035867,0.00080929 ,-0.00089246,0.00003264,0.00007841,0.00016062,0.00018424,-0.00008318,0 .00006767,-0.00001084,-0.00016689,0.00001341,-0.00007781,-0.00002440,- 0.00007236,-0.00066889,0.00010048,0.00033528,0.00052583,0.00015349,0.0 0007160,0.00014458,0.00007879,0.00004755,0.00008532,0.00005339,0.00000 669,0.00001617,-0.00004908,-0.00002388,-0.00128822,-0.00172984,-0.0038 6687,-0.00226708,-0.00021329,-0.00342508,-0.01412549,0.03488436,-0.021 60641,-0.20002462,0.32188961,-0.10775684,-0.00008300,0.00083148,0.0008 8053,-0.00062935,0.00091864,0.00006945,0.01747487,-0.00078086,0.004742 80,0.20136169,-0.00121049,-0.00253264,-0.00133172,0.00341368,0.0005854 1,0.00028838,-0.00029981,-0.00002453,0.00017838,0.00043422,0.00041765, -0.00025432,0.00136924,-0.00130299,0.00246382,-0.00071710,0.00298188,- 0.00163658,-0.00030621,0.00018137,-0.00000070,-0.00023199,0.00019698,0 .00000225,-0.00026232,0.00006742,0.00020071,0.00089551,-0.00092913,-0. 00049262,0.00105272,-0.00084528,-0.00011405,-0.00026254,-0.00018199,-0 .00007085,-0.00008839,-0.00016705,-0.00006286,0.00006620,0.00011915,0. 00010393,-0.01726397,0.01536428,-0.01452113,0.00115145,0.00483713,0.00 412945,0.02365999,-0.02759032,0.01668707,0.34047175,-0.77717321,0.2516 6881,0.00057404,-0.00006902,-0.00041556,0.00020666,-0.00140303,0.00009 931,0.00292816,-0.13192141,0.00138932,-0.35646394,0.92859685,0.0008348 2,0.00285255,0.00148374,-0.00365336,-0.00013706,-0.00016684,0.00047535 ,0.00004785,-0.00018090,0.00073947,-0.00033083,-0.00009379,-0.00202514 ,0.00054613,-0.00166550,0.00113888,-0.00246392,0.00147842,0.00026457,- 0.00010317,-0.00001436,0.00007763,-0.00016720,0.00001123,-0.00002045,- 0.00001537,-0.00004421,-0.00048969,0.00049882,-0.00025838,-0.00023293, 0.00030466,-0.00012069,0.00022112,0.00004354,-0.00008419,0.00006757,0. 00011609,0.00007815,-0.00002155,-0.00006741,-0.00005179,-0.00401788,-0 .00094915,0.00105744,-0.00035626,-0.00365908,-0.00323032,-0.02254660,0 .03024197,-0.00089345,-0.10689933,0.23513619,-0.13159274,0.00027735,0. 00040085,0.00029179,0.00023690,-0.00020303,0.00056377,0.00513375,-0.00 188020,0.01478987,0.12978048,-0.25926364,0.11862980,0.00003289,-0.0000 7702,0.00016141,0.00035774,-0.00081091,-0.00089275,-0.00088657,-0.0002 3762,0.00034923,-0.00000162,-0.00005869,0.00008107,-0.00070348,0.00003 454,-0.00036267,-0.00008939,-0.00034142,0.00038426,0.00014465,-0.00007 888,0.00004766,0.00052533,-0.00015400,0.00007179,-0.00066926,-0.000100 25,0.00033554,-0.00007769,0.00002439,-0.00007247,-0.00001066,0.0001669 9,0.00001324,0.00018441,0.00008324,0.00006759,0.00001616,0.00004910,-0 .00002397,0.00008534,-0.00005349,0.00000677,-0.20030328,-0.32224061,-0 .10753769,-0.01415030,-0.03491204,-0.02157830,-0.00226736,0.00021291,- 0.00342706,-0.00128022,0.00173294,-0.00386251,-0.00062980,-0.00091888, 0.00007033,-0.00008362,-0.00083058,0.00088156,0.01747394,0.00072271,0. 00474151,0.00066798,0.00088426,0.00101694,0.20166171,0.00071956,0.0029 8582,0.00163510,-0.00137197,-0.00130511,-0.00246394,-0.00043292,0.0004 1853,0.00025369,0.00030032,-0.00002484,-0.00017862,-0.00341718,0.00058 671,-0.00028889,0.00121035,-0.00253473,0.00133562,0.00026262,-0.000182 04,0.00007091,-0.00105358,-0.00084499,0.00011476,-0.00089605,-0.000928 71,0.00049311,0.00026236,0.00006711,-0.00020078,0.00023217,0.00019698, -0.00000245,0.00030649,0.00018131,0.00000048,-0.00006618,0.00011912,-0 .00010410,0.00008836,-0.00016713,0.00006310,-0.34082160,-0.77738384,-0 .25097192,-0.02368890,-0.02761341,-0.01665125,-0.00114843,0.00483725,- 0.00413619,0.01726680,0.01537184,0.01450816,-0.00020672,-0.00140243,-0 .00009737,-0.00057379,-0.00006841,0.00041559,-0.00298596,-0.13191949,- 0.00124308,-0.00088739,-0.00920704,-0.00094653,0.35690051,0.92881799,0 .00113923,0.00246192,0.00147435,-0.00202392,-0.00054560,-0.00166253,0. 00074003,0.00033001,-0.00009433,0.00047505,-0.00004820,-0.00018070,-0. 00365006,0.00013785,-0.00016662,0.00083240,-0.00284894,0.00148524,0.00 022083,-0.00004353,-0.00008422,-0.00023204,-0.00030385,-0.00012050,-0. 00048902,-0.00049795,-0.00025835,-0.00002071,0.00001527,-0.00004402,0. 00007748,0.00016698,0.00001106,0.00026431,0.00010286,-0.00001445,-0.00 002145,0.00006725,-0.00005176,0.00006743,-0.00011588,0.00007820,-0.106 65446,-0.23443980,-0.13110255,-0.02253562,-0.03020586,-0.00084630,-0.0 0035343,0.00365124,-0.00322989,-0.00403492,0.00093640,0.00104181,0.000 23719,0.00020492,0.00056365,0.00027773,-0.00040060,0.00029180,0.005137 59,0.00202624,0.01478919,0.00101824,0.00095541,0.00001013,0.12952975,0 .25839179,0.11810797||0.00000079,-0.00000083,0.00000021,-0.00000087,0. 00000001,0.00000081,-0.00000008,-0.00000006,0.00000002,-0.00000019,-0. 00000016,-0.00000016,0.00000079,0.00000036,0.00000012,0.00000035,0.000 00094,-0.00000005,0.00000004,0.,-0.00000002,0.00000023,-0.00000017,-0. 00000023,-0.00000005,0.,-0.00000003,0.,-0.00000009,-0.00000004,-0.0000 0004,0.00000008,-0.00000001,0.00000004,0.00000002,-0.00000002,0.,0.000 00004,0.,-0.00000002,-0.00000002,0.00000004,-0.00000059,-0.00000002,0. ,0.00000037,-0.00000048,-0.00000049,-0.00000085,0.00000026,0.00000004, -0.00000013,0.00000012,0.00000019,0.00000035,-0.00000005,-0.00000028,- 0.00000007,-0.00000002,0.,-0.00000005,-0.00000005,-0.00000013,-0.00000 002,0.00000018,0.,-0.00000001,-0.00000007,0.00000003|||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 20:17:14 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; ------------------------- Opt exo ts am1 bond deriv ------------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Optfreq exo bond deriv am1.chk Charge = 0 Multiplicity = 1 C,0,-2.3206416377,0.6983974727,-0.6638451509 C,0,-1.3862899803,1.3557139324,0.1356577102 C,0,-0.9845205883,0.7618162677,1.4415138461 C,0,-0.9848487652,-0.7602641439,1.4422687253 C,0,-1.3868610466,-1.3552828611,0.1369974699 C,0,-2.3209380892,-0.6983621682,-0.6631540004 H,0,-2.9273138739,1.2544583924,-1.3929663488 H,0,-1.2269822028,2.4414527592,0.0320056858 H,0,0.0256609287,1.1466580834,1.7494860418 H,0,0.025163265,-1.1452363621,1.7506335445 H,0,-1.228027091,-2.4411943644,0.0344294037 H,0,-2.9278471068,-1.2548873076,-1.3917235383 H,0,-1.7136283289,-1.1292710363,2.2174880384 H,0,-1.713132157,1.1319064545,2.2163747335 C,0,1.4101893936,1.1392574427,-0.2307293152 C,0,0.2790138552,0.7042960098,-1.0944174869 C,0,0.2787124893,-0.7058143508,-1.0937026188 C,0,1.4097085203,-1.1403786755,-0.2295756512 H,0,-0.0772536692,1.3458672789,-1.9038532611 H,0,-0.0778197733,-1.3480521908,-1.9024936771 O,0,2.0609619893,-0.000438443,0.2837183579 O,0,1.8695762638,-2.219267255,0.1083988283 O,0,1.8705110749,2.2182927849,0.1061572834 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1704 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.4235 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5221 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.124 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1262 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4898 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(5,17) 2.1704 calculate D2E/DX2 analytically ! ! R17 R(5,20) 2.4235 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.5602 calculate D2E/DX2 analytically ! ! R20 R(9,15) 2.4162 calculate D2E/DX2 analytically ! ! R21 R(10,18) 2.4162 calculate D2E/DX2 analytically ! ! R22 R(11,17) 2.5602 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(15,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(15,23) 1.2205 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R27 R(16,19) 1.0926 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0926 calculate D2E/DX2 analytically ! ! R30 R(18,21) 1.4096 calculate D2E/DX2 analytically ! ! R31 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1164 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7678 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3949 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6949 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4824 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 92.7338 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 82.9634 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 115.8573 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 99.8001 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 126.1842 calculate D2E/DX2 analytically ! ! A11 A(8,2,19) 81.1874 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 113.5175 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 110.246 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 107.3149 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 110.0255 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.1564 calculate D2E/DX2 analytically ! ! A17 A(9,3,14) 106.2854 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 113.5175 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 110.0255 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.1564 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 110.246 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 107.3148 calculate D2E/DX2 analytically ! ! A23 A(10,4,13) 106.2855 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 119.6947 calculate D2E/DX2 analytically ! ! A25 A(4,5,11) 115.8572 calculate D2E/DX2 analytically ! ! A26 A(4,5,17) 99.8004 calculate D2E/DX2 analytically ! ! A27 A(4,5,20) 126.1847 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 120.4823 calculate D2E/DX2 analytically ! ! A29 A(6,5,17) 92.7345 calculate D2E/DX2 analytically ! ! A30 A(6,5,20) 82.9644 calculate D2E/DX2 analytically ! ! A31 A(11,5,20) 81.1872 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 118.1163 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 120.3949 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 120.7678 calculate D2E/DX2 analytically ! ! A35 A(3,9,15) 106.8208 calculate D2E/DX2 analytically ! ! A36 A(4,10,18) 106.8205 calculate D2E/DX2 analytically ! ! A37 A(9,15,16) 92.3487 calculate D2E/DX2 analytically ! ! A38 A(9,15,21) 88.1616 calculate D2E/DX2 analytically ! ! A39 A(9,15,23) 89.2663 calculate D2E/DX2 analytically ! ! A40 A(16,15,21) 109.0508 calculate D2E/DX2 analytically ! ! A41 A(16,15,23) 134.8498 calculate D2E/DX2 analytically ! ! A42 A(21,15,23) 116.0992 calculate D2E/DX2 analytically ! ! A43 A(2,16,15) 99.5883 calculate D2E/DX2 analytically ! ! A44 A(2,16,17) 107.4387 calculate D2E/DX2 analytically ! ! A45 A(8,16,15) 89.6251 calculate D2E/DX2 analytically ! ! A46 A(8,16,17) 132.7014 calculate D2E/DX2 analytically ! ! A47 A(8,16,19) 74.6751 calculate D2E/DX2 analytically ! ! A48 A(15,16,17) 106.9863 calculate D2E/DX2 analytically ! ! A49 A(15,16,19) 120.4102 calculate D2E/DX2 analytically ! ! A50 A(17,16,19) 125.9808 calculate D2E/DX2 analytically ! ! A51 A(5,17,16) 107.4391 calculate D2E/DX2 analytically ! ! A52 A(5,17,18) 99.589 calculate D2E/DX2 analytically ! ! A53 A(11,17,16) 132.702 calculate D2E/DX2 analytically ! ! A54 A(11,17,18) 89.626 calculate D2E/DX2 analytically ! ! A55 A(11,17,20) 74.6745 calculate D2E/DX2 analytically ! ! A56 A(16,17,18) 106.9861 calculate D2E/DX2 analytically ! ! A57 A(16,17,20) 125.9807 calculate D2E/DX2 analytically ! ! A58 A(18,17,20) 120.4101 calculate D2E/DX2 analytically ! ! A59 A(10,18,17) 92.3485 calculate D2E/DX2 analytically ! ! A60 A(10,18,21) 88.1627 calculate D2E/DX2 analytically ! ! A61 A(10,18,22) 89.2657 calculate D2E/DX2 analytically ! ! A62 A(17,18,21) 109.0509 calculate D2E/DX2 analytically ! ! A63 A(17,18,22) 134.8497 calculate D2E/DX2 analytically ! ! A64 A(21,18,22) 116.0992 calculate D2E/DX2 analytically ! ! A65 A(15,21,18) 107.9172 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -34.3587 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.967 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 68.5499 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,19) 93.5499 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 155.3317 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -1.3426 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,16) -101.7597 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,19) -76.7597 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,12) -170.3472 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,5) 170.347 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,12) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 32.8785 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 156.835 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,14) -87.8203 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -169.4053 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) -45.4489 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,14) 69.8958 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) -65.9932 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,9) 57.9633 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,14) 173.308 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -71.1504 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,9) 52.806 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,14) 168.1507 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) -170.6906 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) -59.3679 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,15) -49.9243 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,17) 61.3984 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0006 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 124.0768 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -119.6548 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -124.0756 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0006 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 116.269 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 119.656 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.2678 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.0006 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,15) -42.4404 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,15) 83.5116 calculate D2E/DX2 analytically ! ! D40 D(14,3,9,15) -158.4319 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) -32.8796 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) 169.4058 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) 65.9931 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,20) 71.151 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -156.836 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 45.4493 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,17) -57.9633 calculate D2E/DX2 analytically ! ! D48 D(10,4,5,20) -52.8054 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,6) 87.8193 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,11) -69.8954 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,17) -173.308 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,20) -168.1501 calculate D2E/DX2 analytically ! ! D53 D(3,4,10,18) -83.5112 calculate D2E/DX2 analytically ! ! D54 D(5,4,10,18) 42.4408 calculate D2E/DX2 analytically ! ! D55 D(13,4,10,18) 158.4322 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,1) 34.3593 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,12) -155.3312 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,1) -168.968 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,12) 1.3415 calculate D2E/DX2 analytically ! ! D60 D(17,5,6,1) -68.55 calculate D2E/DX2 analytically ! ! D61 D(17,5,6,12) 101.7594 calculate D2E/DX2 analytically ! ! D62 D(20,5,6,1) -93.5505 calculate D2E/DX2 analytically ! ! D63 D(20,5,6,12) 76.759 calculate D2E/DX2 analytically ! ! D64 D(4,5,17,16) -61.3996 calculate D2E/DX2 analytically ! ! D65 D(4,5,17,18) 49.9233 calculate D2E/DX2 analytically ! ! D66 D(6,5,17,16) 59.3668 calculate D2E/DX2 analytically ! ! D67 D(6,5,17,18) 170.6896 calculate D2E/DX2 analytically ! ! D68 D(3,9,15,16) 4.0134 calculate D2E/DX2 analytically ! ! D69 D(3,9,15,21) -104.9844 calculate D2E/DX2 analytically ! ! D70 D(3,9,15,23) 138.8734 calculate D2E/DX2 analytically ! ! D71 D(4,10,18,17) -4.0147 calculate D2E/DX2 analytically ! ! D72 D(4,10,18,21) 104.9832 calculate D2E/DX2 analytically ! ! D73 D(4,10,18,22) -138.8746 calculate D2E/DX2 analytically ! ! D74 D(9,15,16,2) 22.2449 calculate D2E/DX2 analytically ! ! D75 D(9,15,16,8) 45.5684 calculate D2E/DX2 analytically ! ! D76 D(9,15,16,17) -89.4335 calculate D2E/DX2 analytically ! ! D77 D(9,15,16,19) 117.491 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,2) 111.1101 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,8) 134.4335 calculate D2E/DX2 analytically ! ! D80 D(21,15,16,17) -0.5683 calculate D2E/DX2 analytically ! ! D81 D(21,15,16,19) -153.6438 calculate D2E/DX2 analytically ! ! D82 D(23,15,16,2) -69.0572 calculate D2E/DX2 analytically ! ! D83 D(23,15,16,8) -45.7337 calculate D2E/DX2 analytically ! ! D84 D(23,15,16,17) 179.2644 calculate D2E/DX2 analytically ! ! D85 D(23,15,16,19) 26.1889 calculate D2E/DX2 analytically ! ! D86 D(9,15,21,18) 92.7747 calculate D2E/DX2 analytically ! ! D87 D(16,15,21,18) 0.9241 calculate D2E/DX2 analytically ! ! D88 D(23,15,21,18) -178.9439 calculate D2E/DX2 analytically ! ! D89 D(2,16,17,5) 0.0006 calculate D2E/DX2 analytically ! ! D90 D(2,16,17,11) -0.3519 calculate D2E/DX2 analytically ! ! D91 D(2,16,17,18) -106.1716 calculate D2E/DX2 analytically ! ! D92 D(2,16,17,20) 102.6842 calculate D2E/DX2 analytically ! ! D93 D(8,16,17,5) 0.3539 calculate D2E/DX2 analytically ! ! D94 D(8,16,17,11) 0.0013 calculate D2E/DX2 analytically ! ! D95 D(8,16,17,18) -105.8183 calculate D2E/DX2 analytically ! ! D96 D(8,16,17,20) 103.0374 calculate D2E/DX2 analytically ! ! D97 D(15,16,17,5) 106.172 calculate D2E/DX2 analytically ! ! D98 D(15,16,17,11) 105.8194 calculate D2E/DX2 analytically ! ! D99 D(15,16,17,18) -0.0002 calculate D2E/DX2 analytically ! ! D100 D(15,16,17,20) -151.1445 calculate D2E/DX2 analytically ! ! D101 D(19,16,17,5) -102.6828 calculate D2E/DX2 analytically ! ! D102 D(19,16,17,11) -103.0354 calculate D2E/DX2 analytically ! ! D103 D(19,16,17,18) 151.145 calculate D2E/DX2 analytically ! ! D104 D(19,16,17,20) 0.0007 calculate D2E/DX2 analytically ! ! D105 D(5,17,18,10) -22.2441 calculate D2E/DX2 analytically ! ! D106 D(5,17,18,21) -111.1104 calculate D2E/DX2 analytically ! ! D107 D(5,17,18,22) 69.0569 calculate D2E/DX2 analytically ! ! D108 D(11,17,18,10) -45.5679 calculate D2E/DX2 analytically ! ! D109 D(11,17,18,21) -134.4342 calculate D2E/DX2 analytically ! ! D110 D(11,17,18,22) 45.7332 calculate D2E/DX2 analytically ! ! D111 D(16,17,18,10) 89.435 calculate D2E/DX2 analytically ! ! D112 D(16,17,18,21) 0.5687 calculate D2E/DX2 analytically ! ! D113 D(16,17,18,22) -179.2639 calculate D2E/DX2 analytically ! ! D114 D(20,17,18,10) -117.4904 calculate D2E/DX2 analytically ! ! D115 D(20,17,18,21) 153.6433 calculate D2E/DX2 analytically ! ! D116 D(20,17,18,22) -26.1894 calculate D2E/DX2 analytically ! ! D117 D(10,18,21,15) -92.775 calculate D2E/DX2 analytically ! ! D118 D(17,18,21,15) -0.9242 calculate D2E/DX2 analytically ! ! D119 D(22,18,21,15) 178.9437 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320642 0.698397 -0.663845 2 6 0 -1.386290 1.355714 0.135658 3 6 0 -0.984521 0.761816 1.441514 4 6 0 -0.984849 -0.760264 1.442269 5 6 0 -1.386861 -1.355283 0.136997 6 6 0 -2.320938 -0.698362 -0.663154 7 1 0 -2.927314 1.254458 -1.392966 8 1 0 -1.226982 2.441453 0.032006 9 1 0 0.025661 1.146658 1.749486 10 1 0 0.025163 -1.145236 1.750634 11 1 0 -1.228027 -2.441194 0.034429 12 1 0 -2.927847 -1.254887 -1.391724 13 1 0 -1.713628 -1.129271 2.217488 14 1 0 -1.713132 1.131906 2.216375 15 6 0 1.410189 1.139257 -0.230729 16 6 0 0.279014 0.704296 -1.094417 17 6 0 0.278712 -0.705814 -1.093703 18 6 0 1.409709 -1.140379 -0.229576 19 1 0 -0.077254 1.345867 -1.903853 20 1 0 -0.077820 -1.348052 -1.902494 21 8 0 2.060962 -0.000438 0.283718 22 8 0 1.869576 -2.219267 0.108399 23 8 0 1.870511 2.218293 0.106157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394375 0.000000 3 C 2.494349 1.489763 0.000000 4 C 2.889248 2.519077 1.522081 0.000000 5 C 2.393929 2.710997 2.519077 1.489763 0.000000 6 C 1.396760 2.393929 2.889249 2.494348 1.394377 7 H 1.099487 2.172947 3.471516 3.983822 3.394780 8 H 2.172220 1.102248 2.206055 3.506916 3.801550 9 H 3.395621 2.154472 1.124018 2.179877 3.294700 10 H 3.838163 3.294708 2.179878 1.124018 2.154473 11 H 3.396827 3.801553 3.506916 2.206054 1.102249 12 H 2.171135 3.394780 3.983823 3.471514 2.172949 13 H 3.465677 3.258269 2.170241 1.126166 2.118089 14 H 2.975343 2.118089 1.126166 2.170241 3.258278 15 C 3.781673 2.828673 2.945080 3.484726 3.765826 16 C 2.635078 2.170407 2.833862 3.190151 2.921196 17 C 2.985503 2.921208 3.190144 2.833849 2.170384 18 C 4.181531 3.765831 3.484712 2.945073 2.828668 19 H 2.643790 2.423485 3.515072 4.056606 3.629925 20 H 3.279094 3.629946 4.056604 3.515058 2.423461 21 O 4.537036 3.707373 3.346115 3.346123 3.707373 22 O 5.164015 4.835483 4.337041 3.472123 3.369224 23 O 4.524240 3.369223 3.472133 4.337058 4.835480 6 7 8 9 10 6 C 0.000000 7 H 2.171135 0.000000 8 H 3.396826 2.516074 0.000000 9 H 3.838158 4.313547 2.489045 0.000000 10 H 3.395623 4.935370 4.169639 2.291895 0.000000 11 H 2.172220 4.310787 4.882648 4.169633 2.489046 12 H 1.099487 2.509346 4.310786 4.935365 4.313549 13 H 2.975333 4.493393 4.214644 2.902414 1.800446 14 H 3.465689 3.810066 2.592821 1.800446 2.902407 15 C 4.181525 4.491993 2.952866 2.416242 3.326110 16 C 2.985496 3.266856 2.560189 2.889232 3.402870 17 C 2.635073 3.769726 3.666010 3.402853 2.889226 18 C 3.781679 5.089055 4.455343 3.326080 2.416240 19 H 3.279074 2.896930 2.503944 3.660214 4.423953 20 H 2.643793 3.892595 4.407177 4.423940 3.660202 21 O 4.537038 5.410077 4.103263 2.758035 2.758057 22 O 4.524252 6.109912 5.596143 4.174044 2.693016 23 O 5.164006 5.118151 3.106407 2.693028 4.174079 11 12 13 14 15 11 H 0.000000 12 H 2.516073 0.000000 13 H 2.592816 3.810054 0.000000 14 H 4.214648 4.493405 2.261178 0.000000 15 C 4.455349 5.089047 4.571458 3.967809 0.000000 16 C 3.666003 3.769714 4.278003 3.887524 1.488189 17 C 2.560174 3.266852 3.887508 4.277999 2.330076 18 C 2.952875 4.492003 3.967805 4.571443 2.279636 19 H 4.407160 3.892568 5.078335 4.438261 2.248226 20 H 2.503918 2.896933 4.438241 5.078338 3.345994 21 O 4.103277 5.410080 4.388765 4.388753 1.409634 22 O 3.106424 5.118170 4.298337 5.339450 3.406719 23 O 5.596151 6.109899 5.339472 4.298343 1.220535 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330074 1.488191 0.000000 19 H 1.092578 2.234380 3.345995 0.000000 20 H 2.234379 1.092578 2.248227 2.693920 0.000000 21 O 2.360349 2.360351 1.409633 3.342151 3.342151 22 O 3.538909 2.503285 1.220535 4.533154 2.931733 23 O 2.503284 3.538911 3.406718 2.931733 4.533154 21 22 23 21 O 0.000000 22 O 2.233958 0.000000 23 O 2.233958 4.437561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306613 0.698388 -0.663497 2 6 0 -1.370627 1.355499 0.134262 3 6 0 -0.965834 0.761027 1.438922 4 6 0 -0.965839 -0.761053 1.438909 5 6 0 -1.370623 -1.355498 0.134233 6 6 0 -2.306613 -0.698372 -0.663511 7 1 0 -2.915020 1.254688 -1.390988 8 1 0 -1.211779 2.441324 0.030805 9 1 0 0.044948 1.145928 1.744845 10 1 0 0.044936 -1.145967 1.744836 11 1 0 -1.211788 -2.441324 0.030764 12 1 0 -2.915021 -1.254658 -1.391012 13 1 0 -1.692818 -1.130606 2.215558 14 1 0 -1.692801 1.130572 2.215586 15 6 0 1.425077 1.139821 -0.238443 16 6 0 0.292079 0.705055 -1.099837 17 6 0 0.292077 -0.705055 -1.099834 18 6 0 1.425080 -1.139816 -0.238440 19 1 0 -0.066121 1.346959 -1.908156 20 1 0 -0.066115 -1.346960 -1.908156 21 8 0 2.077231 0.000003 0.273983 22 8 0 1.885925 -2.218777 0.097968 23 8 0 1.885918 2.218783 0.097966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200777 0.8808674 0.6754212 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5607534864 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\byl109\Comp Lab Module 3\Optfreq exo bond deriv am1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198513472E-01 A.U. after 2 cycles Convg = 0.6748D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148967 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080713 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080716 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148965 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861886 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677297 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205193 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205184 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829378 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829379 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264536 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263259 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263259 Mulliken atomic charges: 1 1 C -0.148967 2 C -0.080713 3 C -0.151515 4 C -0.151514 5 C -0.080716 6 C -0.148965 7 H 0.140077 8 H 0.138114 9 H 0.107496 10 H 0.107496 11 H 0.138113 12 H 0.140077 13 H 0.102900 14 H 0.102900 15 C 0.322703 16 C -0.205193 17 C -0.205184 18 C 0.322702 19 H 0.170622 20 H 0.170621 21 O -0.264536 22 O -0.263259 23 O -0.263259 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008891 2 C 0.057401 3 C 0.058882 4 C 0.058882 5 C 0.057397 6 C -0.008889 15 C 0.322703 16 C -0.034571 17 C -0.034563 18 C 0.322702 21 O -0.264536 22 O -0.263259 23 O -0.263259 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157092 2 C -0.119429 3 C -0.063180 4 C -0.063175 5 C -0.119452 6 C -0.157080 7 H 0.140652 8 H 0.098364 9 H 0.057114 10 H 0.057113 11 H 0.098366 12 H 0.140652 13 H 0.058142 14 H 0.058143 15 C 1.154997 16 C -0.136083 17 C -0.136054 18 C 1.154986 19 H 0.094452 20 H 0.094449 21 O -0.819596 22 O -0.718153 23 O -0.718155 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016440 2 C -0.021065 3 C 0.052077 4 C 0.052081 5 C -0.021086 6 C -0.016428 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.154997 16 C -0.041631 17 C -0.041605 18 C 1.154986 19 H 0.000000 20 H 0.000000 21 O -0.819596 22 O -0.718153 23 O -0.718155 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705607534864D+02 E-N=-8.432729677062D+02 KE=-4.715049032507D+01 Exact polarizability: 112.808 0.000 122.737 7.070 0.000 70.265 Approx polarizability: 87.612 0.000 117.866 8.108 0.000 51.676 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 --- -812.1900 -1.4373 -1.3345 -0.0047 0.2196 1.0429 Low frequencies --- 2.1484 60.8540 123.8669 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -812.1900 60.8540 123.8669 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8938 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 3 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 4 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 7 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 12 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 13 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 20 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2148 167.4988 218.9239 Red. masses -- 8.3667 14.3972 4.4334 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 3 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 7 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 11 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 12 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 13 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 14 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 19 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 20 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 21 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.7614 257.8345 359.4503 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3484 0.1318 2.8089 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 3 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 4 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 5 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 6 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 7 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 8 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 9 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 10 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 11 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 12 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 13 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 14 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 15 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 19 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 20 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 21 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6283 446.5991 500.8198 Red. masses -- 11.0336 7.0440 2.1241 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 2 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 3 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 4 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 5 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 6 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 7 1 -0.15 0.00 0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 8 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 9 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 10 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 11 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 12 1 -0.15 0.00 0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 13 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 14 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 15 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 16 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 17 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 18 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 19 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 20 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 21 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 22 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 23 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9208 581.9276 601.5122 Red. masses -- 6.2301 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4600 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 2 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 3 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 4 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 5 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 6 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 7 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 8 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 9 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 10 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 11 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 12 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 13 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 14 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 15 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 16 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 17 6 0.19 -0.14 0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 18 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 19 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 20 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 21 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 22 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 23 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.2420 698.0953 734.5358 Red. masses -- 6.7830 12.1762 6.0655 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2672 0.8738 4.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 6 0.02 -0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 0.02 3 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 6 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 7 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 8 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 9 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 10 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 12 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 13 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 14 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 15 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 0.05 0.39 -0.04 0.09 0.06 -0.30 19 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 20 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 21 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 22 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 -0.09 0.11 0.02 23 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 0.09 0.11 -0.02 19 20 21 A A A Frequencies -- 771.5545 802.3415 819.7736 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5757 72.0886 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 3 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 4 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 6 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 7 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 9 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 11 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 12 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 13 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 20 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5843 891.9302 971.0804 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6386 1.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 2 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 3 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 4 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 7 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 10 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 12 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 13 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 14 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 15 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 20 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7595 984.8493 996.8592 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 2 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 3 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 4 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 5 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 6 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 7 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 8 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 9 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 10 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 11 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 12 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 13 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 14 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 15 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 19 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 20 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1426 1063.8560 1068.9954 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0560 1.9137 19.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 2 6 0.06 -0.03 -0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 3 6 -0.13 0.00 -0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 4 6 0.13 0.00 0.02 0.03 -0.14 0.12 0.03 0.00 0.02 5 6 -0.06 -0.03 0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 6 6 -0.02 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 7 1 0.13 0.15 0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 8 1 -0.17 0.03 0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 9 1 -0.01 0.11 -0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 10 1 0.01 0.11 0.45 0.01 -0.18 0.08 0.01 0.07 0.14 11 1 0.17 0.03 -0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 12 1 -0.13 0.15 -0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 13 1 -0.21 0.04 -0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 14 1 0.21 0.04 0.24 0.04 0.18 0.08 0.03 0.03 0.02 15 6 0.00 0.00 0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 16 6 0.00 0.00 -0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 17 6 0.00 0.00 0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 18 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 19 1 -0.22 -0.03 0.04 -0.12 0.17 0.15 0.46 0.38 0.23 20 1 0.22 -0.03 -0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 21 8 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 22 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9810 1099.5866 1101.8408 Red. masses -- 1.1732 5.1434 1.6994 Frc consts -- 0.8303 3.6640 1.2156 IR Inten -- 3.2128 2.8591 9.3836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 3 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 4 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 5 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 7 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 8 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 10 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 11 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 12 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 13 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 14 1 0.01 -0.11 0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 16 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.04 0.02 -0.01 18 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 19 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 20 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 21 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 22 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 23 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6181 1167.5001 1182.3579 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3472 3.2308 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 3 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 4 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 5 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 6 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 7 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 8 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 9 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 10 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 11 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 12 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 13 1 0.09 0.38 0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 14 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 -0.05 0.10 -0.12 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 20 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6997 1203.0927 1208.2668 Red. masses -- 1.4778 1.5013 2.0268 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0885 0.8586 162.6583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 4 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 5 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 6 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 7 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 8 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 9 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 10 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 11 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 12 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 13 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 14 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 15 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 16 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 18 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 20 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 21 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7585 1303.9947 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 3 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 5 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 6 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 7 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 8 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 9 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 10 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 11 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 12 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 13 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 14 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 20 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5400 1401.5407 1409.4238 Red. masses -- 8.1497 1.1166 3.5019 Frc consts -- 9.2978 1.2923 4.0986 IR Inten -- 220.4125 5.3843 1.5325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 2 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 3 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 4 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 5 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 6 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 7 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 8 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 9 1 -0.06 0.04 0.13 -0.23 0.24 0.39 0.05 -0.27 0.27 10 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 11 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 12 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 13 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.19 14 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.19 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 20 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 21 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1972 1442.3968 1470.7332 Red. masses -- 1.1212 2.2877 6.0533 Frc consts -- 1.3230 2.8042 7.7145 IR Inten -- 3.2348 2.8755 95.6568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 3 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 4 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 5 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 6 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 7 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 9 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 10 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 11 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 12 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 13 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 14 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 20 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 21 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1348 1665.6982 1691.7648 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4321 15.6717 14.1495 IR Inten -- 1.9071 14.3373 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 3 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 4 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 5 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 6 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 7 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 8 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 9 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 10 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 11 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 12 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 13 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 14 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 19 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 20 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6478 2176.0253 2980.7305 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3483 202.3300 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 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 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 10 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4053 3071.9411 3073.1780 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0992 11.7116 4.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.00 0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 4 6 -0.06 0.00 0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.38 0.16 0.14 0.50 0.18 0.14 0.49 0.18 0.13 10 1 0.38 -0.16 0.14 0.50 -0.18 0.14 -0.49 0.18 -0.13 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.34 0.19 -0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 14 1 0.34 -0.19 -0.39 -0.30 0.13 0.30 -0.31 0.14 0.31 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2092 3166.3766 3186.6599 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6931 4.6759 32.5320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 2 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 7 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 8 1 0.10 0.68 -0.07 0.10 0.68 -0.07 -0.02 -0.11 0.01 9 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 0.02 -0.11 -0.01 12 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8602 3224.5034 3230.5994 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2441 46.3275 82.8258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 20 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.201852048.822792672.02327 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22008 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.7 (Joules/Mol) 116.27789 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.16 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.57 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165085D-68 -68.782291 -158.377079 Total V=0 0.281767D+17 16.449889 37.877270 Vib (Bot) 0.173524D-82 -82.760640 -190.563415 Vib (Bot) 1 0.339307D+01 0.530593 1.221737 Vib (Bot) 2 0.164832D+01 0.217040 0.499754 Vib (Bot) 3 0.146090D+01 0.164620 0.379051 Vib (Bot) 4 0.120412D+01 0.080671 0.185753 Vib (Bot) 5 0.903934D+00 -0.043863 -0.100999 Vib (Bot) 6 0.837210D+00 -0.077166 -0.177681 Vib (Bot) 7 0.754119D+00 -0.122560 -0.282205 Vib (Bot) 8 0.510106D+00 -0.292340 -0.673137 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777858 Vib (Bot) 10 0.385043D+00 -0.414491 -0.954401 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114957 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394914 Vib (V=0) 0.296170D+03 2.471541 5.690934 Vib (V=0) 1 0.392972D+01 0.594361 1.368567 Vib (V=0) 2 0.222248D+01 0.346838 0.798624 Vib (V=0) 3 0.204409D+01 0.310501 0.714954 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153300D+01 0.185543 0.427229 Vib (V=0) 6 0.147515D+01 0.168837 0.388761 Vib (V=0) 7 0.140482D+01 0.147620 0.339908 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008032 13.834006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000789 0.000000829 -0.000000209 2 6 0.000000865 -0.000000015 -0.000000813 3 6 0.000000081 0.000000057 -0.000000017 4 6 0.000000194 0.000000165 0.000000157 5 6 -0.000000789 -0.000000359 -0.000000120 6 6 -0.000000350 -0.000000943 0.000000052 7 1 -0.000000036 -0.000000004 0.000000020 8 1 -0.000000229 0.000000175 0.000000226 9 1 0.000000045 -0.000000010 0.000000026 10 1 0.000000000 0.000000089 0.000000039 11 1 0.000000043 -0.000000082 0.000000014 12 1 -0.000000038 -0.000000015 0.000000020 13 1 -0.000000007 -0.000000045 0.000000007 14 1 0.000000016 0.000000025 -0.000000045 15 6 0.000000594 0.000000016 0.000000004 16 6 -0.000000368 0.000000481 0.000000494 17 6 0.000000845 -0.000000262 -0.000000043 18 6 0.000000129 -0.000000117 -0.000000190 19 1 -0.000000350 0.000000050 0.000000282 20 1 0.000000065 0.000000023 -0.000000006 21 8 0.000000049 0.000000050 0.000000127 22 8 0.000000018 -0.000000181 0.000000002 23 8 0.000000011 0.000000075 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000943 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000904 RMS 0.000000130 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04362 0.00089 0.00232 0.00514 0.00560 Eigenvalues --- 0.00739 0.00814 0.00979 0.01024 0.01115 Eigenvalues --- 0.01119 0.01340 0.01427 0.01519 0.01691 Eigenvalues --- 0.01896 0.02152 0.02239 0.02297 0.02666 Eigenvalues --- 0.02737 0.03073 0.03468 0.03491 0.03686 Eigenvalues --- 0.05052 0.05057 0.05359 0.05913 0.06657 Eigenvalues --- 0.06997 0.07661 0.08356 0.09594 0.10949 Eigenvalues --- 0.11150 0.11699 0.11823 0.14908 0.19746 Eigenvalues --- 0.25197 0.26334 0.26931 0.27947 0.28755 Eigenvalues --- 0.29113 0.30098 0.30423 0.32120 0.32618 Eigenvalues --- 0.34182 0.35184 0.35295 0.36510 0.36667 Eigenvalues --- 0.36926 0.38894 0.48935 0.52918 0.56819 Eigenvalues --- 0.66433 1.17149 1.18055 Eigenvectors required to have negative eigenvalues: R16 R6 R22 R19 R17 1 0.40578 0.40576 0.23316 0.23316 0.18605 R7 D100 D103 D114 D77 1 0.18605 -0.14581 0.14581 0.13416 -0.13415 Angle between quadratic step and forces= 66.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000727 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 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10148 0.00000 0.00000 -0.00002 -0.00002 4.10145 R7 4.57972 0.00000 0.00000 -0.00003 -0.00003 4.57969 R8 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R9 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R10 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R11 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 4.10143 0.00000 0.00000 0.00002 0.00002 4.10145 R17 4.57968 0.00000 0.00000 0.00001 0.00001 4.57969 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 4.83806 0.00000 0.00000 -0.00001 -0.00001 4.83805 R20 4.56604 0.00000 0.00000 0.00000 0.00000 4.56603 R21 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R22 4.83803 0.00000 0.00000 0.00002 0.00002 4.83805 R23 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R26 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R29 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R30 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R31 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 1.61851 0.00000 0.00000 0.00001 0.00001 1.61852 A7 1.44799 0.00000 0.00000 0.00001 0.00001 1.44800 A8 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A9 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A10 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A11 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A12 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A13 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A14 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A15 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A16 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A17 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A18 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A19 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A20 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A21 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A22 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A23 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A24 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A25 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A26 1.74185 0.00000 0.00000 -0.00001 -0.00001 1.74184 A27 2.20234 0.00000 0.00000 -0.00001 -0.00001 2.20233 A28 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A29 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A30 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A31 1.41698 0.00000 0.00000 0.00000 0.00000 1.41699 A32 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A33 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A34 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A35 1.86437 0.00000 0.00000 0.00000 0.00000 1.86438 A36 1.86437 0.00000 0.00000 0.00001 0.00001 1.86438 A37 1.61179 0.00000 0.00000 -0.00001 -0.00001 1.61178 A38 1.53871 0.00000 0.00000 0.00001 0.00001 1.53872 A39 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A40 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A41 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A42 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A43 1.73814 0.00000 0.00000 0.00002 0.00002 1.73816 A44 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A45 1.56425 0.00000 0.00000 0.00002 0.00002 1.56427 A46 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A47 1.30333 0.00000 0.00000 -0.00001 -0.00001 1.30331 A48 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A49 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A50 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A51 1.87517 0.00000 0.00000 0.00000 0.00000 1.87516 A52 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A53 2.31609 0.00000 0.00000 -0.00001 -0.00001 2.31608 A54 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A55 1.30332 0.00000 0.00000 0.00000 0.00000 1.30331 A56 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A57 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A58 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A59 1.61179 0.00000 0.00000 -0.00001 -0.00001 1.61178 A60 1.53873 0.00000 0.00000 -0.00001 -0.00001 1.53872 A61 1.55798 0.00000 0.00000 0.00001 0.00001 1.55799 A62 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A63 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A64 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A65 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.59967 0.00000 0.00000 -0.00001 -0.00001 -0.59968 D2 2.94903 0.00000 0.00000 0.00001 0.00001 2.94904 D3 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D4 1.63275 0.00000 0.00000 0.00000 0.00000 1.63276 D5 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D6 -0.02343 0.00000 0.00000 0.00001 0.00001 -0.02342 D7 -1.77604 0.00000 0.00000 0.00000 0.00000 -1.77605 D8 -1.33971 0.00000 0.00000 0.00000 0.00000 -1.33971 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D11 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.57384 0.00000 0.00000 0.00001 0.00001 0.57385 D14 2.73729 0.00000 0.00000 0.00001 0.00001 2.73730 D15 -1.53275 0.00000 0.00000 0.00001 0.00001 -1.53274 D16 -2.95668 0.00000 0.00000 -0.00001 -0.00001 -2.95669 D17 -0.79323 0.00000 0.00000 -0.00001 -0.00001 -0.79324 D18 1.21991 0.00000 0.00000 -0.00001 -0.00001 1.21990 D19 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D20 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D21 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D22 -1.24181 0.00000 0.00000 -0.00001 -0.00001 -1.24182 D23 0.92164 0.00000 0.00000 -0.00001 -0.00001 0.92163 D24 2.93478 0.00000 0.00000 -0.00001 -0.00001 2.93477 D25 -2.97911 0.00000 0.00000 0.00001 0.00001 -2.97911 D26 -1.03617 0.00000 0.00000 0.00001 0.00001 -1.03615 D27 -0.87134 0.00000 0.00000 0.00001 0.00001 -0.87134 D28 1.07160 0.00000 0.00000 0.00001 0.00001 1.07162 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.16555 0.00000 0.00000 -0.00001 -0.00001 2.16554 D31 -2.08837 0.00000 0.00000 -0.00001 -0.00001 -2.08838 D32 -2.16553 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 2.02928 0.00000 0.00000 -0.00001 -0.00001 2.02927 D35 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 D36 -2.02926 0.00000 0.00000 -0.00001 -0.00001 -2.02927 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 -0.74073 0.00000 0.00000 -0.00001 -0.00001 -0.74073 D39 1.45755 0.00000 0.00000 -0.00001 -0.00001 1.45755 D40 -2.76516 0.00000 0.00000 -0.00001 -0.00001 -2.76516 D41 -0.57386 0.00000 0.00000 0.00001 0.00001 -0.57385 D42 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D43 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D44 1.24182 0.00000 0.00000 0.00000 0.00000 1.24182 D45 -2.73730 0.00000 0.00000 0.00001 0.00001 -2.73730 D46 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D47 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D48 -0.92163 0.00000 0.00000 0.00000 0.00000 -0.92163 D49 1.53274 0.00000 0.00000 0.00001 0.00001 1.53274 D50 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21990 D51 -3.02480 0.00000 0.00000 0.00000 0.00000 -3.02479 D52 -2.93477 0.00000 0.00000 0.00000 0.00000 -2.93477 D53 -1.45755 0.00000 0.00000 0.00000 0.00000 -1.45755 D54 0.74073 0.00000 0.00000 0.00000 0.00000 0.74073 D55 2.76516 0.00000 0.00000 0.00000 0.00000 2.76516 D56 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D57 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D58 -2.94905 0.00000 0.00000 0.00001 0.00001 -2.94904 D59 0.02341 0.00000 0.00000 0.00001 0.00001 0.02342 D60 -1.19642 0.00000 0.00000 0.00001 0.00001 -1.19642 D61 1.77604 0.00000 0.00000 0.00001 0.00001 1.77605 D62 -1.63276 0.00000 0.00000 0.00001 0.00001 -1.63276 D63 1.33970 0.00000 0.00000 0.00001 0.00001 1.33971 D64 -1.07162 0.00000 0.00000 0.00001 0.00001 -1.07162 D65 0.87133 0.00000 0.00000 0.00001 0.00001 0.87134 D66 1.03615 0.00000 0.00000 0.00001 0.00001 1.03615 D67 2.97910 0.00000 0.00000 0.00001 0.00001 2.97911 D68 0.07005 0.00000 0.00000 0.00001 0.00001 0.07006 D69 -1.83232 0.00000 0.00000 0.00001 0.00001 -1.83231 D70 2.42380 0.00000 0.00000 0.00001 0.00001 2.42381 D71 -0.07007 0.00000 0.00000 0.00001 0.00001 -0.07006 D72 1.83230 0.00000 0.00000 0.00001 0.00001 1.83231 D73 -2.42382 0.00000 0.00000 0.00001 0.00001 -2.42381 D74 0.38825 0.00000 0.00000 -0.00001 -0.00001 0.38824 D75 0.79532 0.00000 0.00000 0.00000 0.00000 0.79531 D76 -1.56091 0.00000 0.00000 -0.00002 -0.00002 -1.56092 D77 2.05061 0.00000 0.00000 -0.00001 -0.00001 2.05060 D78 1.93924 0.00000 0.00000 0.00001 0.00001 1.93924 D79 2.34631 0.00000 0.00000 0.00001 0.00001 2.34632 D80 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D81 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D82 -1.20528 0.00000 0.00000 0.00000 0.00000 -1.20527 D83 -0.79820 0.00000 0.00000 0.00001 0.00001 -0.79820 D84 3.12875 0.00000 0.00000 -0.00001 -0.00001 3.12875 D85 0.45708 0.00000 0.00000 0.00000 0.00000 0.45709 D86 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D87 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D88 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D89 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D90 -0.00614 0.00000 0.00000 -0.00002 -0.00002 -0.00616 D91 -1.85304 0.00000 0.00000 -0.00001 -0.00001 -1.85306 D92 1.79218 0.00000 0.00000 -0.00002 -0.00002 1.79216 D93 0.00618 0.00000 0.00000 -0.00002 -0.00002 0.00616 D94 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D95 -1.84688 0.00000 0.00000 -0.00002 -0.00002 -1.84690 D96 1.79834 0.00000 0.00000 -0.00003 -0.00003 1.79831 D97 1.85305 0.00000 0.00000 0.00001 0.00001 1.85306 D98 1.84690 0.00000 0.00000 0.00000 0.00000 1.84690 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D101 -1.79215 0.00000 0.00000 0.00000 0.00000 -1.79216 D102 -1.79831 0.00000 0.00000 -0.00001 -0.00001 -1.79831 D103 2.63798 0.00000 0.00000 -0.00001 -0.00001 2.63797 D104 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D105 -0.38823 0.00000 0.00000 -0.00001 -0.00001 -0.38824 D106 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D107 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D108 -0.79531 0.00000 0.00000 0.00000 0.00000 -0.79531 D109 -2.34632 0.00000 0.00000 0.00000 0.00000 -2.34632 D110 0.79819 0.00000 0.00000 0.00000 0.00000 0.79820 D111 1.56094 0.00000 0.00000 -0.00001 -0.00001 1.56092 D112 0.00993 0.00000 0.00000 0.00000 0.00000 0.00992 D113 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D114 -2.05059 0.00000 0.00000 0.00000 0.00000 -2.05060 D115 2.68158 0.00000 0.00000 0.00000 0.00000 2.68159 D116 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D117 -1.61923 0.00000 0.00000 0.00001 0.00001 -1.61922 D118 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D119 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.347072D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1704 -DE/DX = 0.0 ! ! R7 R(2,19) 2.4235 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R9 R(3,9) 1.124 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1262 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R12 R(4,10) 1.124 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1262 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R15 R(5,11) 1.1022 -DE/DX = 0.0 ! ! R16 R(5,17) 2.1704 -DE/DX = 0.0 ! ! R17 R(5,20) 2.4235 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0995 -DE/DX = 0.0 ! ! R19 R(8,16) 2.5602 -DE/DX = 0.0 ! ! R20 R(9,15) 2.4162 -DE/DX = 0.0 ! ! R21 R(10,18) 2.4162 -DE/DX = 0.0 ! ! R22 R(11,17) 2.5602 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R24 R(15,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R27 R(16,19) 1.0926 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R30 R(18,21) 1.4096 -DE/DX = 0.0 ! ! R31 R(18,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1164 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7678 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3949 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6949 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4824 -DE/DX = 0.0 ! ! A6 A(1,2,16) 92.7338 -DE/DX = 0.0 ! ! A7 A(1,2,19) 82.9634 -DE/DX = 0.0 ! ! A8 A(3,2,8) 115.8573 -DE/DX = 0.0 ! ! A9 A(3,2,16) 99.8001 -DE/DX = 0.0 ! ! A10 A(3,2,19) 126.1842 -DE/DX = 0.0 ! ! A11 A(8,2,19) 81.1874 -DE/DX = 0.0 ! ! A12 A(2,3,4) 113.5175 -DE/DX = 0.0 ! ! A13 A(2,3,9) 110.246 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.3149 -DE/DX = 0.0 ! ! A15 A(4,3,9) 110.0255 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.1564 -DE/DX = 0.0 ! ! A17 A(9,3,14) 106.2854 -DE/DX = 0.0 ! ! A18 A(3,4,5) 113.5175 -DE/DX = 0.0 ! ! A19 A(3,4,10) 110.0255 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.1564 -DE/DX = 0.0 ! ! A21 A(5,4,10) 110.246 -DE/DX = 0.0 ! ! A22 A(5,4,13) 107.3148 -DE/DX = 0.0 ! ! A23 A(10,4,13) 106.2855 -DE/DX = 0.0 ! ! A24 A(4,5,6) 119.6947 -DE/DX = 0.0 ! ! A25 A(4,5,11) 115.8572 -DE/DX = 0.0 ! ! A26 A(4,5,17) 99.8004 -DE/DX = 0.0 ! ! A27 A(4,5,20) 126.1847 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.4823 -DE/DX = 0.0 ! ! A29 A(6,5,17) 92.7345 -DE/DX = 0.0 ! ! A30 A(6,5,20) 82.9644 -DE/DX = 0.0 ! ! A31 A(11,5,20) 81.1872 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.1163 -DE/DX = 0.0 ! ! A33 A(1,6,12) 120.3949 -DE/DX = 0.0 ! ! A34 A(5,6,12) 120.7678 -DE/DX = 0.0 ! ! A35 A(3,9,15) 106.8208 -DE/DX = 0.0 ! ! A36 A(4,10,18) 106.8205 -DE/DX = 0.0 ! ! A37 A(9,15,16) 92.3487 -DE/DX = 0.0 ! ! A38 A(9,15,21) 88.1616 -DE/DX = 0.0 ! ! A39 A(9,15,23) 89.2663 -DE/DX = 0.0 ! ! A40 A(16,15,21) 109.0508 -DE/DX = 0.0 ! ! A41 A(16,15,23) 134.8498 -DE/DX = 0.0 ! ! A42 A(21,15,23) 116.0992 -DE/DX = 0.0 ! ! A43 A(2,16,15) 99.5883 -DE/DX = 0.0 ! ! A44 A(2,16,17) 107.4387 -DE/DX = 0.0 ! ! A45 A(8,16,15) 89.6251 -DE/DX = 0.0 ! ! A46 A(8,16,17) 132.7014 -DE/DX = 0.0 ! ! A47 A(8,16,19) 74.6751 -DE/DX = 0.0 ! ! A48 A(15,16,17) 106.9863 -DE/DX = 0.0 ! ! A49 A(15,16,19) 120.4102 -DE/DX = 0.0 ! ! A50 A(17,16,19) 125.9808 -DE/DX = 0.0 ! ! A51 A(5,17,16) 107.4391 -DE/DX = 0.0 ! ! A52 A(5,17,18) 99.589 -DE/DX = 0.0 ! ! A53 A(11,17,16) 132.702 -DE/DX = 0.0 ! ! A54 A(11,17,18) 89.626 -DE/DX = 0.0 ! ! A55 A(11,17,20) 74.6745 -DE/DX = 0.0 ! ! A56 A(16,17,18) 106.9861 -DE/DX = 0.0 ! ! A57 A(16,17,20) 125.9807 -DE/DX = 0.0 ! ! A58 A(18,17,20) 120.4101 -DE/DX = 0.0 ! ! A59 A(10,18,17) 92.3485 -DE/DX = 0.0 ! ! A60 A(10,18,21) 88.1627 -DE/DX = 0.0 ! ! A61 A(10,18,22) 89.2657 -DE/DX = 0.0 ! ! A62 A(17,18,21) 109.0509 -DE/DX = 0.0 ! ! A63 A(17,18,22) 134.8497 -DE/DX = 0.0 ! ! A64 A(21,18,22) 116.0992 -DE/DX = 0.0 ! ! A65 A(15,21,18) 107.9172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.3587 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 168.967 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 68.5499 -DE/DX = 0.0 ! ! D4 D(6,1,2,19) 93.5499 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 155.3317 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -1.3426 -DE/DX = 0.0 ! ! D7 D(7,1,2,16) -101.7597 -DE/DX = 0.0 ! ! D8 D(7,1,2,19) -76.7597 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D10 D(2,1,6,12) -170.3472 -DE/DX = 0.0 ! ! D11 D(7,1,6,5) 170.347 -DE/DX = 0.0 ! ! D12 D(7,1,6,12) -0.0001 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 32.8785 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 156.835 -DE/DX = 0.0 ! ! D15 D(1,2,3,14) -87.8203 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -169.4053 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) -45.4489 -DE/DX = 0.0 ! ! D18 D(8,2,3,14) 69.8958 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -65.9932 -DE/DX = 0.0 ! ! D20 D(16,2,3,9) 57.9633 -DE/DX = 0.0 ! ! D21 D(16,2,3,14) 173.308 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -71.1504 -DE/DX = 0.0 ! ! D23 D(19,2,3,9) 52.806 -DE/DX = 0.0 ! ! D24 D(19,2,3,14) 168.1507 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) -170.6906 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) -59.3679 -DE/DX = 0.0 ! ! D27 D(3,2,16,15) -49.9243 -DE/DX = 0.0 ! ! D28 D(3,2,16,17) 61.3984 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0006 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 124.0768 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -119.6548 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -124.0756 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0006 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.269 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 119.656 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.2678 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0006 -DE/DX = 0.0 ! ! D38 D(2,3,9,15) -42.4404 -DE/DX = 0.0 ! ! D39 D(4,3,9,15) 83.5116 -DE/DX = 0.0 ! ! D40 D(14,3,9,15) -158.4319 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) -32.8796 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) 169.4058 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) 65.9931 -DE/DX = 0.0 ! ! D44 D(3,4,5,20) 71.151 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) -156.836 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) 45.4493 -DE/DX = 0.0 ! ! D47 D(10,4,5,17) -57.9633 -DE/DX = 0.0 ! ! D48 D(10,4,5,20) -52.8054 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) 87.8193 -DE/DX = 0.0 ! ! D50 D(13,4,5,11) -69.8954 -DE/DX = 0.0 ! ! D51 D(13,4,5,17) -173.308 -DE/DX = 0.0 ! ! D52 D(13,4,5,20) -168.1501 -DE/DX = 0.0 ! ! D53 D(3,4,10,18) -83.5112 -DE/DX = 0.0 ! ! D54 D(5,4,10,18) 42.4408 -DE/DX = 0.0 ! ! D55 D(13,4,10,18) 158.4322 -DE/DX = 0.0 ! ! D56 D(4,5,6,1) 34.3593 -DE/DX = 0.0 ! ! D57 D(4,5,6,12) -155.3312 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) -168.968 -DE/DX = 0.0 ! ! D59 D(11,5,6,12) 1.3415 -DE/DX = 0.0 ! ! D60 D(17,5,6,1) -68.55 -DE/DX = 0.0 ! ! D61 D(17,5,6,12) 101.7594 -DE/DX = 0.0 ! ! D62 D(20,5,6,1) -93.5505 -DE/DX = 0.0 ! ! D63 D(20,5,6,12) 76.759 -DE/DX = 0.0 ! ! D64 D(4,5,17,16) -61.3996 -DE/DX = 0.0 ! ! D65 D(4,5,17,18) 49.9233 -DE/DX = 0.0 ! ! D66 D(6,5,17,16) 59.3668 -DE/DX = 0.0 ! ! D67 D(6,5,17,18) 170.6896 -DE/DX = 0.0 ! ! D68 D(3,9,15,16) 4.0134 -DE/DX = 0.0 ! ! D69 D(3,9,15,21) -104.9844 -DE/DX = 0.0 ! ! D70 D(3,9,15,23) 138.8734 -DE/DX = 0.0 ! ! D71 D(4,10,18,17) -4.0147 -DE/DX = 0.0 ! ! D72 D(4,10,18,21) 104.9832 -DE/DX = 0.0 ! ! D73 D(4,10,18,22) -138.8746 -DE/DX = 0.0 ! ! D74 D(9,15,16,2) 22.2449 -DE/DX = 0.0 ! ! D75 D(9,15,16,8) 45.5684 -DE/DX = 0.0 ! ! D76 D(9,15,16,17) -89.4335 -DE/DX = 0.0 ! ! D77 D(9,15,16,19) 117.491 -DE/DX = 0.0 ! ! D78 D(21,15,16,2) 111.1101 -DE/DX = 0.0 ! ! D79 D(21,15,16,8) 134.4335 -DE/DX = 0.0 ! ! D80 D(21,15,16,17) -0.5683 -DE/DX = 0.0 ! ! D81 D(21,15,16,19) -153.6438 -DE/DX = 0.0 ! ! D82 D(23,15,16,2) -69.0572 -DE/DX = 0.0 ! ! D83 D(23,15,16,8) -45.7337 -DE/DX = 0.0 ! ! D84 D(23,15,16,17) 179.2644 -DE/DX = 0.0 ! ! D85 D(23,15,16,19) 26.1889 -DE/DX = 0.0 ! ! D86 D(9,15,21,18) 92.7747 -DE/DX = 0.0 ! ! D87 D(16,15,21,18) 0.9241 -DE/DX = 0.0 ! ! D88 D(23,15,21,18) -178.9439 -DE/DX = 0.0 ! ! D89 D(2,16,17,5) 0.0006 -DE/DX = 0.0 ! ! D90 D(2,16,17,11) -0.3519 -DE/DX = 0.0 ! ! D91 D(2,16,17,18) -106.1716 -DE/DX = 0.0 ! ! D92 D(2,16,17,20) 102.6842 -DE/DX = 0.0 ! ! D93 D(8,16,17,5) 0.3539 -DE/DX = 0.0 ! ! D94 D(8,16,17,11) 0.0013 -DE/DX = 0.0 ! ! D95 D(8,16,17,18) -105.8183 -DE/DX = 0.0 ! ! D96 D(8,16,17,20) 103.0374 -DE/DX = 0.0 ! ! D97 D(15,16,17,5) 106.172 -DE/DX = 0.0 ! ! D98 D(15,16,17,11) 105.8194 -DE/DX = 0.0 ! ! D99 D(15,16,17,18) -0.0002 -DE/DX = 0.0 ! ! D100 D(15,16,17,20) -151.1445 -DE/DX = 0.0 ! ! D101 D(19,16,17,5) -102.6828 -DE/DX = 0.0 ! ! D102 D(19,16,17,11) -103.0354 -DE/DX = 0.0 ! ! D103 D(19,16,17,18) 151.145 -DE/DX = 0.0 ! ! D104 D(19,16,17,20) 0.0007 -DE/DX = 0.0 ! ! D105 D(5,17,18,10) -22.2441 -DE/DX = 0.0 ! ! D106 D(5,17,18,21) -111.1104 -DE/DX = 0.0 ! ! D107 D(5,17,18,22) 69.0569 -DE/DX = 0.0 ! ! D108 D(11,17,18,10) -45.5679 -DE/DX = 0.0 ! ! D109 D(11,17,18,21) -134.4342 -DE/DX = 0.0 ! ! D110 D(11,17,18,22) 45.7332 -DE/DX = 0.0 ! ! D111 D(16,17,18,10) 89.435 -DE/DX = 0.0 ! ! D112 D(16,17,18,21) 0.5687 -DE/DX = 0.0 ! ! D113 D(16,17,18,22) -179.2639 -DE/DX = 0.0 ! ! D114 D(20,17,18,10) -117.4904 -DE/DX = 0.0 ! ! D115 D(20,17,18,21) 153.6433 -DE/DX = 0.0 ! ! D116 D(20,17,18,22) -26.1894 -DE/DX = 0.0 ! ! D117 D(10,18,21,15) -92.775 -DE/DX = 0.0 ! ! D118 D(17,18,21,15) -0.9242 -DE/DX = 0.0 ! ! D119 D(22,18,21,15) 178.9437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RAM1|ZDO|C10H10O3|BYL109|10-Nov-2011|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Opt exo ts am1 bond deriv||0,1|C,-2.3206416377,0.6983974727,-0.6638451509|C,-1.38628 99803,1.3557139324,0.1356577102|C,-0.9845205883,0.7618162677,1.4415138 461|C,-0.9848487652,-0.7602641439,1.4422687253|C,-1.3868610466,-1.3552 828611,0.1369974699|C,-2.3209380892,-0.6983621682,-0.6631540004|H,-2.9 273138739,1.2544583924,-1.3929663488|H,-1.2269822028,2.4414527592,0.03 20056858|H,0.0256609287,1.1466580834,1.7494860418|H,0.025163265,-1.145 2363621,1.7506335445|H,-1.228027091,-2.4411943644,0.0344294037|H,-2.92 78471068,-1.2548873076,-1.3917235383|H,-1.7136283289,-1.1292710363,2.2 174880384|H,-1.713132157,1.1319064545,2.2163747335|C,1.4101893936,1.13 92574427,-0.2307293152|C,0.2790138552,0.7042960098,-1.0944174869|C,0.2 787124893,-0.7058143508,-1.0937026188|C,1.4097085203,-1.1403786755,-0. 2295756512|H,-0.0772536692,1.3458672789,-1.9038532611|H,-0.0778197733, -1.3480521908,-1.9024936771|O,2.0609619893,-0.000438443,0.2837183579|O ,1.8695762638,-2.219267255,0.1083988283|O,1.8705110749,2.2182927849,0. 1061572834||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0504199|RMSD=6.74 8e-010|RMSF=3.160e-007|ZeroPoint=0.1853006|Thermal=0.1953013|Dipole=-2 .0725814,0.000079,-0.7044145|DipoleDeriv=0.0365531,0.0889009,-0.036208 1,0.4660904,-0.1859521,-0.2478659,0.2636539,-0.1812623,-0.3218781,-0.5 233525,0.0916031,0.2285692,-0.0721038,-0.0285504,0.0351528,-0.1509004, 0.1793894,0.193616,-0.0168062,0.0125605,-0.00133,-0.0296261,-0.0856349 ,-0.0327722,-0.0376051,-0.0647136,-0.0870987,-0.016791,-0.012595,-0.00 13062,0.0295625,-0.0855452,0.0327702,-0.0376097,0.0647273,-0.0871874,- 0.5234062,-0.0911467,0.2286585,0.0721679,-0.0287585,-0.0350306,-0.1510 36,-0.1790997,0.1938101,0.0363172,-0.0890413,-0.0360099,-0.4659336,-0. 1852608,0.2477467,0.2641937,0.1810039,-0.3222971,0.1904036,-0.0588726, -0.0027893,-0.0711918,0.0912169,-0.0394679,0.0095645,-0.03435,0.140336 1,0.0668693,0.028262,-0.0162127,-0.0320399,0.1960439,0.0243831,-0.0138 997,-0.0087782,0.0321797,0.0689513,0.0151874,0.0131663,0.0150263,0.042 3752,0.0206358,0.021051,0.0248638,0.0600145,0.0689377,-0.0151852,0.013 1724,-0.0150175,0.042343,-0.0206223,0.0210561,-0.0248555,0.0600591,0.0 668757,-0.0282232,-0.0161972,0.0320807,0.1960246,-0.0245379,-0.0139314 ,0.0086216,0.0321967,0.1904599,0.0588275,-0.0028315,0.0711601,0.091235 1,0.0395174,0.0095104,0.0343957,0.1402622,0.0570534,0.0161814,-0.02857 11,0.012803,0.0610901,-0.0413385,-0.0237164,-0.0021703,0.0562819,0.057 0431,-0.0162079,-0.0285383,-0.0128263,0.0611465,0.0413472,-0.0237015,0 .0021767,0.0562399,1.1378556,0.0918537,0.1159591,0.3835283,1.9135194,- 0.083006,0.6609689,0.0788631,0.4136148,-0.1033816,-0.2575237,-0.155824 7,-0.6614879,-0.2222473,0.2702747,-0.3499007,-0.016907,-0.0826194,-0.1 029226,0.2573052,-0.1562215,0.6610793,-0.2228872,-0.2700661,-0.3505596 ,0.0171995,-0.0823528,1.1376221,-0.0914038,0.1160953,-0.3825343,1.9137 167,0.0814395,0.6612891,-0.0806549,0.4136182,-0.0093464,-0.0096955,0.0 537055,0.0002145,0.1335851,-0.0946928,-0.0030933,-0.0956552,0.1591162, -0.0093464,0.0098112,0.0537359,-0.0001552,0.1337732,0.0946945,-0.00304 67,0.0956809,0.1589209,-0.5824752,-0.0002783,-0.1777977,-0.0003021,-1. 4777722,0.0005813,-0.2525603,0.0005995,-0.3985407,-0.6133763,0.317868, -0.0818101,0.3913217,-1.1767823,0.0173879,-0.2500539,0.2257343,-0.3643 002,-0.6136779,-0.3181877,-0.0814949,-0.3918164,-1.1767315,-0.0165309, -0.2497581,-0.2248092,-0.364055|Polar=112.7763951,0.0058631,122.736850 7,7.1642762,-0.0277315,70.2967039|HyperPolar=617.4965083,-0.3037806,-5 4.8015289,0.0294839,-315.0699226,0.1500656,-2.4784741,108.3599382,-0.0 788545,-115.3710505|PG=C01 [X(C10H10O3)]|NImag=1||0.46431909,0.0040108 8,0.75693521,0.30070963,-0.02748690,0.46562157,-0.19432005,-0.01943196 ,-0.12467321,0.28015425,-0.14043715,-0.15932002,-0.11361860,0.16509633 ,0.68281030,-0.17762469,-0.10717391,-0.20991366,0.28038811,0.00551397, 0.57243871,-0.01858454,-0.00766770,-0.03767016,-0.06759835,0.02659891, -0.05619105,0.52985911,-0.00043211,0.01390713,-0.00661598,0.02163515,- 0.10632635,0.07941277,0.00086974,0.56624026,-0.02437123,0.00591791,-0. 03723237,-0.06762832,0.08287350,-0.23495761,0.04002182,-0.01598316,0.5 6875362,-0.00621800,-0.00867691,-0.00306813,0.01074756,0.01119863,-0.0 0183630,-0.07013687,-0.00026433,-0.00111442,0.52985843,-0.00242056,-0. 00402271,0.00008609,0.00786296,-0.03230214,0.02328336,0.00018878,-0.24 251004,-0.00086766,-0.00081449,0.56627244,0.00142215,0.00342352,-0.000 08713,-0.00757375,0.03364147,-0.00426990,-0.00111426,0.00104218,-0.067 03590,0.04002942,0.01596837,0.56872282,0.03881381,0.13119566,0.0279504 6,-0.09639910,-0.00472484,0.00276586,0.01073937,-0.00788869,-0.0075803 2,-0.06761716,-0.02171788,-0.06764163,0.28000570,0.03168428,-0.0675479 1,0.02930411,0.00476466,-0.00914397,0.00239170,-0.01121855,-0.03235040 ,-0.03361049,-0.02667040,-0.10646631,-0.08297204,-0.16464504,0.6829387 4,-0.00803035,0.02787150,0.00168563,0.00276081,-0.00238936,-0.00559442 ,-0.00183522,-0.02325472,-0.00421349,-0.05619746,-0.07951595,-0.234797 68,0.28054869,-0.00574242,0.57244851,-0.08431758,-0.05146921,-0.020022 44,0.03874386,-0.03173730,-0.00801051,-0.00621321,0.00242284,0.0014182 8,-0.01858124,0.00042167,-0.02437398,-0.19425076,0.14027510,-0.1777173 8,0.46431668,0.05132284,-0.38355794,0.04737621,-0.13121213,-0.06753552 ,-0.02780046,0.00867469,-0.00403081,-0.00342008,0.00764429,0.01390442, -0.00595832,0.01932120,-0.15916834,0.10719860,-0.00358820,0.75699240,- 0.02009339,-0.04707637,-0.08931015,0.02806743,-0.02924761,0.00174239,- 0.00307669,-0.00008092,-0.00008374,-0.03767501,0.00658130,-0.03723323, -0.12464192,0.11361989,-0.21013076,0.30072358,0.02707214,0.46556587,-0 .12703583,0.07186819,-0.10012509,-0.01002691,0.00638052,-0.02436831,0. 00115178,-0.00256520,-0.00153311,-0.00044165,0.00006970,0.00040217,0.0 0571628,-0.00078920,-0.00270074,0.00190271,0.00957789,-0.00358577,0.13 350761,0.07611292,-0.10739552,0.09360842,-0.00739442,0.00761081,-0.008 52830,-0.00148919,-0.00084992,-0.00077751,-0.00002868,-0.00005360,-0.0 0007588,-0.00101966,-0.00349897,-0.00036569,0.01793476,-0.02870146,0.0 2168465,-0.08498827,0.13314443,-0.09756452,0.09763280,-0.15898935,-0.0 2380973,0.00409783,-0.01647244,-0.00388559,0.00052721,0.00100973,0.000 49094,-0.00024271,-0.00032105,-0.00511218,0.00003101,0.00240651,-0.003 18346,0.00360767,0.00210595,0.12835893,-0.10464609,0.17368548,-0.00451 212,-0.02694770,-0.00395600,-0.03875289,-0.03678980,0.00045636,0.00531 550,0.00581738,-0.00225316,0.00045040,0.00131601,-0.00041664,0.0012002 2,0.00071942,-0.00057665,0.00011339,0.00033839,-0.00576509,-0.00117000 ,-0.00008855,0.00084739,0.04333486,-0.01000324,-0.01969512,-0.00442259 ,-0.04282298,-0.30300108,0.02568164,0.00052943,-0.01787192,0.01193194, 0.00033504,-0.00005787,0.00076630,-0.00159580,0.00005715,0.00066527,-0 .00123808,-0.00128096,0.00063719,0.00005495,0.00017196,-0.00051639,0.0 4868680,0.34659696,-0.00579093,-0.01672328,0.00164312,0.00077580,0.025 87712,-0.03740157,-0.00130621,0.02820406,-0.00835660,-0.00129648,0.000 02366,-0.00320659,-0.00052759,-0.00061109,0.00002460,-0.00300471,-0.00 135435,0.00159071,0.00050453,-0.00048367,-0.00064046,0.00597862,-0.031 19284,0.05044692,-0.00008953,0.00043618,-0.00031921,-0.01238277,-0.000 21162,-0.01513117,-0.23205988,-0.07255896,-0.05817310,-0.00227028,-0.0 1046864,-0.00200582,-0.00017524,0.00033600,0.00017212,-0.00002246,0.00 002335,0.00009424,0.00003270,-0.00003738,-0.00012759,-0.00011271,0.000 27405,-0.00026937,0.27704574,0.00042048,0.00040200,0.00200110,0.006938 18,0.00580044,0.00215569,-0.07183149,-0.06632101,-0.02072092,-0.026354 01,-0.02438493,-0.00729995,-0.00031641,-0.00206946,0.00028802,0.000313 89,-0.00054747,0.00021227,0.00006598,0.00016759,0.00018453,0.00041992, -0.00009874,0.00045806,0.08595446,0.08473779,-0.00146495,0.00126127,-0 .00253849,-0.02846335,-0.00281374,-0.01909498,-0.05713262,-0.02148441, -0.05378132,-0.00311044,-0.00387024,0.00354005,0.00056607,0.00003618,- 0.00017124,-0.00028948,0.00065027,-0.00001958,-0.00015353,-0.00036183, -0.00057685,-0.00016371,0.00022251,-0.00019271,0.06997348,0.02365432,0 .07258279,-0.00002261,-0.00002349,0.00009417,-0.00017523,-0.00033665,0 .00017233,-0.00225434,0.01045703,-0.00201311,-0.23199636,0.07257253,-0 .05823802,-0.01238521,0.00020444,-0.01513219,-0.00008988,-0.00043627,- 0.00031964,0.00000299,0.00000574,0.00000627,0.00005962,-0.00001517,0.0 0007694,0.00074766,-0.00027247,0.00006588,0.27697007,-0.00031439,-0.00 054813,-0.00021178,0.00031612,-0.00206985,-0.00028624,0.02634130,-0.02 438970,0.00732883,0.07184611,-0.06634145,0.02075927,-0.00695855,0.0058 0398,-0.00217399,-0.00042170,0.00039907,-0.00200386,-0.00007932,0.0000 0048,0.00007273,0.00018357,-0.00017207,0.00030143,0.00027154,-0.001529 15,0.00027682,-0.08596774,0.08476504,-0.00028945,-0.00064964,-0.000018 73,0.00056573,-0.00003454,-0.00017090,-0.00313493,0.00389941,0.0035288 7,-0.05719646,0.02152227,-0.05382455,-0.02845511,0.00280134,-0.0190960 7,-0.00146508,-0.00126355,-0.00253529,-0.00004120,0.00000396,0.0000390 8,0.00001270,0.00002455,0.00002769,0.00006549,-0.00027476,0.00053306,0 .07005068,-0.02369757,0.07263139,0.00011361,-0.00034489,-0.00576508,0. 00120076,-0.00072047,-0.00057620,0.00044968,-0.00131663,-0.00041564,0. 00531269,-0.00582945,-0.00225234,-0.03871766,0.03667484,0.00040846,-0. 00449655,0.02693755,-0.00398101,-0.00005727,0.00069533,0.00023985,-0.0 0037209,0.00027239,0.00021183,0.00005955,-0.00018366,0.00001287,-0.000 11301,-0.00042007,-0.00016340,0.04329285,0.00123447,-0.00128060,-0.000 63184,0.00159472,0.00005673,-0.00066504,-0.00033653,-0.00005794,-0.000 76926,-0.00054074,-0.01790910,-0.01192148,0.04270864,-0.30308639,-0.02 541674,0.00999085,-0.01968996,0.00444553,-0.00008843,-0.00013006,0.000 09159,-0.00027200,0.00000564,0.00019723,0.00001515,-0.00017232,-0.0000 2435,-0.00027431,-0.00009911,-0.00022253,-0.04854853,0.34670094,-0.003 00525,0.00135862,0.00159005,-0.00052905,0.00061128,0.00002462,-0.00129 611,-0.00002625,-0.00320582,-0.00131774,-0.02819407,-0.00831682,0.0007 2156,-0.02561220,-0.03735043,-0.00579344,0.01674671,0.00162214,0.00022 448,0.00025173,-0.00015873,0.00021202,-0.00019748,-0.00014505,0.000076 79,-0.00030126,0.00002802,-0.00026929,-0.00045804,-0.00019204,0.006040 29,0.03089454,0.05038529,0.00189106,-0.00959434,-0.00358548,0.00571695 ,0.00078262,-0.00270133,-0.00044166,-0.00006914,0.00040227,0.00115343, 0.00256282,-0.00153527,-0.01002646,-0.00639713,-0.02435844,-0.12709888 ,-0.07195930,-0.10009367,-0.00058187,0.00008978,0.00101082,-0.00005753 ,0.00008863,0.00022430,0.00000303,0.00007927,-0.00004128,0.00003269,-0 .00006608,-0.00015334,-0.00116999,-0.00005386,0.00050479,0.13358011,-0 .01795087,-0.02871472,-0.02165259,0.00101064,-0.00349941,0.00037269,0. 00002933,-0.00005327,0.00007544,0.00148450,-0.00085138,0.00077999,0.00 737834,0.00761475,0.00851474,-0.07620138,-0.10752216,-0.09361684,-0.00 008872,-0.00044521,-0.00006398,-0.00069512,-0.00013014,-0.00025186,-0. 00000574,0.00000037,-0.00000390,0.00003731,0.00016778,0.00036116,0.000 08995,0.00017294,0.00048266,0.08511540,0.13327953,-0.00316724,-0.00357 576,0.00213101,-0.00511321,-0.00002301,0.00240616,0.00049102,0.0002422 4,-0.00032137,-0.00388726,-0.00052372,0.00100943,-0.02381872,-0.004111 61,-0.01647652,-0.09753075,-0.09764230,-0.15879989,0.00101094,0.000063 54,-0.00045843,0.00024050,-0.00009173,-0.00015841,0.00000625,-0.000072 69,0.00003915,-0.00012770,-0.00018521,-0.00057701,0.00084752,0.0005152 0,-0.00064145,0.12831921,0.10463161,0.17347792,0.00024402,0.00010640,0 .00004387,-0.00041468,0.00015128,-0.00009214,0.00095690,-0.00699508,0. 00375284,-0.13844456,-0.04999538,0.10434446,0.00537319,0.00128876,0.00 285400,-0.00022020,-0.00032714,-0.00075942,0.00003753,-0.00001902,-0.0 0004050,0.00005715,-0.00006487,-0.00004612,0.00008885,0.00015440,0.000 01777,-0.02972191,-0.00424867,0.01716089,-0.00000435,0.00003167,-0.000 00137,-0.00019539,0.00006288,0.00021690,0.16080635,0.00064556,0.000749 69,0.00011801,-0.00055218,-0.00216686,-0.00110117,-0.01924090,-0.02610 001,0.02033657,-0.04780658,-0.05988313,0.05020181,0.00257206,0.0057334 4,-0.00582881,0.00043462,-0.00106194,-0.00030691,-0.00002245,-0.000018 65,0.00001172,-0.00027168,-0.00003907,0.00062500,0.00015499,-0.0019847 8,-0.00014429,0.00421987,0.00548334,-0.00262648,-0.00008112,-0.0002025 3,-0.00024243,-0.00024261,0.00004603,0.00027364,0.05958700,0.08087090, 0.00098466,0.00162118,0.00055492,-0.00127039,-0.00048218,-0.00022113,0 .00460170,0.00925214,-0.00014118,0.10598905,0.05326712,-0.14704307,0.0 1127367,0.00080725,-0.03864590,0.00128526,-0.00258125,0.00022856,0.000 04063,-0.00002645,-0.00005798,0.00005945,-0.00007622,0.00008438,-0.000 12705,0.00005744,-0.00012705,0.00297157,-0.00020341,0.00440273,0.00000 913,-0.00035252,-0.00029698,-0.00046388,-0.00000478,0.00053831,-0.1267 2583,-0.06055968,0.18212191,-0.00022029,0.00032603,-0.00075960,0.00537 174,-0.00128579,0.00285734,-0.13839982,0.05013211,0.10427294,0.0009682 9,0.00698699,0.00373713,-0.00041449,-0.00015213,-0.00009152,0.00024371 ,-0.00010613,0.00004393,-0.00019532,-0.00006257,0.00021685,-0.00000433 ,-0.00003175,-0.00000124,-0.02972167,0.00428088,0.01715817,0.00008871, -0.00015528,0.00001798,0.00005730,0.00006478,-0.00004645,0.00003755,0. 00001895,-0.00004052,0.00083791,-0.00017636,-0.00010191,0.16075196,-0. 00043366,-0.00105899,0.00030856,-0.00256076,0.00574004,0.00578352,0.04 794496,-0.06002814,-0.05033356,0.01923353,-0.02614061,-0.02031266,0.00 055012,-0.00216552,0.00110314,-0.00064434,0.00074823,-0.00011820,0.000 24226,0.00004569,-0.00027324,0.00008106,-0.00020196,0.00024232,-0.0042 0169,0.00548612,0.00261804,-0.00015601,-0.00198450,0.00014613,0.000271 69,-0.00003977,-0.00062487,0.00002247,-0.00001865,-0.00001174,0.000175 17,-0.00160808,-0.00054870,-0.05974636,0.08104264,0.00128675,0.0025820 0,0.00022571,0.01127547,-0.00085614,-0.03865102,0.10591845,-0.05339970 ,-0.14694257,0.00457860,-0.00922843,-0.00011195,-0.00127074,0.00048464 ,-0.00022267,0.00098461,-0.00162178,0.00055663,-0.00046413,0.00000546, 0.00053857,0.00000919,0.00035242,-0.00029755,0.00297621,0.00020100,0.0 0439971,-0.00012691,-0.00005555,-0.00012715,0.00005922,0.00007632,0.00 008492,0.00004061,0.00002640,-0.00005800,-0.00010184,0.00055109,0.0007 8844,-0.12664023,0.06071531,0.18200428,0.00042118,0.00410101,0.0012196 2,-0.02027650,0.00227965,0.00604686,-0.00032123,-0.00127039,0.00023148 ,-0.00062353,-0.00049460,0.00011420,0.00174922,-0.00013763,-0.00018713 ,0.00191236,-0.00178928,0.00016191,0.00000726,0.00016398,-0.00016942,0 .00051028,0.00085325,-0.00055449,-0.00038879,0.00046604,0.00366505,0.0 0044017,-0.00008875,0.00005321,-0.00007951,-0.00042537,0.00023877,-0.0 0039325,-0.00023849,-0.00052687,-0.00000007,-0.00003077,0.00007593,-0. 00031554,0.00039834,-0.00025630,0.53180579,-0.00085786,-0.00559365,-0. 00297022,0.00360686,0.00202008,0.00345091,-0.00023099,-0.00035273,-0.0 0012319,-0.00079493,-0.00006487,0.00042282,0.00401070,-0.00189867,0.00 025427,-0.00231749,0.00364029,-0.00163820,-0.00033956,0.00022787,-0.00 014897,0.00206502,0.00092156,-0.00018515,0.00079770,0.00192496,-0.0002 8816,-0.00077621,-0.00014080,0.00047871,-0.00057109,-0.00018931,0.0000 3999,-0.00034070,-0.00025935,0.00009710,0.00019298,-0.00021575,0.00017 245,-0.00007023,0.00022871,-0.00012122,0.32327301,1.18440909,-0.005272 58,-0.00893760,-0.00533014,0.00799812,0.00273037,0.00704778,0.00080251 ,0.00009114,0.00024355,-0.00156311,0.00011971,0.00105982,0.01813444,-0 .00036495,-0.00111069,-0.00276250,0.01220506,-0.00566994,-0.00047728,0 .00007463,0.00041422,0.00062054,0.00066440,-0.00044929,0.00316994,0.00 000325,-0.00415984,0.00034910,0.00010306,-0.00025965,-0.00059102,-0.00 057973,0.00038672,-0.00093781,-0.00035165,-0.00013966,0.00004632,-0.00 001174,0.00025978,-0.00031963,0.00033362,-0.00021269,0.27146443,0.2304 0429,0.38248165,-0.04862195,-0.05875990,-0.02228257,0.07481331,-0.0012 0819,-0.01267059,-0.00763543,0.00090766,0.01167258,-0.00338081,-0.0004 2193,0.00338870,0.04494746,-0.00596566,-0.00301621,-0.02846189,0.04461 105,-0.01639648,-0.00237445,0.00028056,0.00151435,-0.00541137,0.003965 08,0.00389723,-0.00001032,-0.00009824,-0.00107613,-0.00002355,-0.00006 634,-0.00020637,-0.00130983,-0.00092846,0.00063519,-0.00108688,0.00008 658,0.00192870,0.00008807,0.00017030,0.00055010,0.00076552,-0.00085857 ,0.00124463,-0.16974557,-0.05185046,-0.08079461,0.34843219,0.04013596, 0.07611243,0.03315967,-0.10025686,-0.01345210,0.01279912,0.00717994,0. 00050001,-0.00772009,0.00717832,0.00066271,-0.00623023,-0.09875688,-0. 00408077,0.01431542,0.03245599,-0.07545056,0.03143219,0.00307038,-0.00 055326,-0.00264387,0.00832920,-0.00571016,-0.00548231,-0.00019624,-0.0 0011026,0.00058050,-0.00010690,0.00017488,0.00067176,0.00232778,0.0016 9321,-0.00122834,0.00288239,0.00058937,-0.00202450,-0.00042584,-0.0004 0231,-0.00140349,-0.00039469,0.00044474,-0.00104361,-0.04528884,-0.066 91691,-0.01086806,0.02902612,0.70585192,0.02988416,0.04528236,0.020301 74,-0.05975444,-0.00012611,-0.00416505,0.01069157,-0.00118704,-0.01470 010,0.00451912,0.00081133,-0.00394547,-0.04640248,0.00559001,0.0042695 7,0.01761578,-0.04206780,0.01705685,0.00171683,-0.00019436,-0.00164892 ,0.00340253,-0.00292430,-0.00174310,0.00044849,-0.00019153,-0.00006619 ,-0.00008917,0.00005620,0.00038588,0.00191820,0.00110481,-0.00118403,0 .00172380,0.00037384,-0.00115941,-0.00018597,-0.00026941,-0.00066412,- 0.00043494,0.00099231,-0.00175511,-0.09181943,-0.03597330,-0.13966661, 0.27567330,-0.17038154,0.42743710,-0.02849513,-0.04464854,-0.01636616, 0.04499295,0.00594158,-0.00302810,-0.00338375,0.00042698,0.00339096,-0 .00763935,-0.00089263,0.01167731,0.07486171,0.00115880,-0.01267907,-0. 04861585,0.05879227,-0.02235564,-0.00108821,-0.00008393,0.00192961,-0. 00131034,0.00093043,0.00063472,-0.00002346,0.00006624,-0.00020675,-0.0 0001016,0.00009713,-0.00107651,-0.00541703,-0.00396165,0.00390379,-0.0 0237595,-0.00027831,0.00151578,0.00076608,0.00085969,0.00124428,0.0000 8818,-0.00016994,0.00055089,-0.01954407,-0.04176862,-0.03073029,-0.081 21590,0.05339566,0.02209099,0.34840106,-0.03245822,-0.07540665,-0.0313 3329,0.09868701,-0.00414486,-0.01430479,-0.00717184,0.00067087,0.00622 394,-0.00716608,0.00051222,0.00770023,0.10016322,-0.01350786,-0.012785 92,-0.04005320,0.07602659,-0.03320557,-0.00287996,0.00059225,0.0020219 4,-0.00232438,0.00169392,0.00122507,0.00010690,0.00017410,-0.00067144, 0.00019664,-0.00011075,-0.00058001,-0.00832659,-0.00569680,0.00548499, -0.00306791,-0.00054904,0.00264217,0.00039415,0.00044430,0.00104092,0. 00042543,-0.00040072,0.00140296,-0.03909838,-0.05826540,-0.04728830,-0 .05349449,-0.36983962,0.05645756,-0.02859847,0.70621783,0.01766651,0.0 4215330,0.01704681,-0.04650374,-0.00556175,0.00428926,0.00452593,-0.00 081783,-0.00395085,0.01069983,0.00116744,-0.01470959,-0.05985846,0.000 16029,-0.00415119,0.02990553,-0.04535185,0.02038040,0.00172658,-0.0003 7632,-0.00116110,0.00191996,-0.00110852,-0.00118411,-0.00008930,-0.000 05596,0.00038661,0.00044837,0.00019139,-0.00006579,0.00341240,0.002926 96,-0.00175162,0.00172002,0.00019256,-0.00165181,-0.00043578,-0.000994 34,-0.00175524,-0.00018628,0.00026921,-0.00066579,-0.01834097,-0.02961 457,0.00011112,0.02212012,-0.05618496,-0.09202161,0.27577322,0.1699838 4,0.42709159,0.00191419,0.00179022,0.00016080,0.00174717,0.00013587,-0 .00018730,-0.00062294,0.00049495,0.00011349,-0.00032063,0.00127061,0.0 0023030,-0.02027960,-0.00226413,0.00604732,0.00041985,-0.00410237,0.00 122506,-0.00039297,0.00023801,-0.00052712,-0.00007906,0.00042555,0.000 23831,0.00044054,0.00008856,0.00005294,-0.00038939,-0.00046143,0.00366 569,0.00050903,-0.00085357,-0.00055355,0.00000734,-0.00016405,-0.00016 919,-0.00031566,-0.00039835,-0.00025586,-0.00000014,0.00003075,0.00007 582,0.03494447,-0.02442277,0.03240248,-0.01950962,0.03906296,-0.018368 13,-0.16970317,0.04523906,-0.09184824,0.53153369,0.00231535,0.00362754 ,0.00162871,-0.00399341,-0.00189687,-0.00025354,0.00079354,-0.00006593 ,-0.00042167,0.00023175,-0.00035328,0.00012364,-0.00358952,0.00201634, -0.00344821,0.00084989,-0.00558013,0.00296980,0.00033980,-0.00025933,- 0.00009677,0.00057041,-0.00018919,-0.00003948,0.00077633,-0.00014175,- 0.00047887,-0.00079364,0.00192575,0.00028062,-0.00206415,0.00092228,0. 00018397,0.00033918,0.00022787,0.00014925,0.00007015,0.00022861,0.0001 2090,-0.00019302,-0.00021585,-0.00017199,0.02437483,-0.15673622,0.0221 3976,0.04172054,-0.05822167,0.02968146,0.05181154,-0.06691026,0.035937 59,-0.32272246,1.18421751,-0.00276991,-0.01221284,-0.00565937,0.018137 64,0.00035804,-0.00111056,-0.00156384,-0.00011795,0.00106025,0.0008022 5,-0.00009093,0.00024364,0.00800072,-0.00272883,0.00705385,-0.00526946 ,0.00894003,-0.00534192,-0.00093798,0.00035215,-0.00013988,-0.00059128 ,0.00058055,0.00038615,0.00034827,-0.00010333,-0.00025904,0.00317074,- 0.00001063,-0.00416009,0.00062227,-0.00066601,-0.00044878,-0.00047765, -0.00007425,0.00041416,-0.00031984,-0.00033390,-0.00021249,0.00004651, 0.00001219,0.00025992,0.03236853,-0.02197405,0.02043079,-0.03075190,0. 04735961,0.00003284,-0.08084100,0.01082849,-0.13971279,0.27169183,-0.2 3132670,0.38294645,0.00202163,0.00748712,0.00558316,-0.01544171,-0.000 66408,0.01007109,0.00026637,0.00022064,-0.00048321,0.00071271,0.000101 42,-0.00068433,-0.00952630,-0.00018734,0.00132981,0.00362355,-0.007580 13,0.00286204,0.00033342,-0.00005628,-0.00023333,0.00008221,-0.0000164 1,0.00033269,-0.00006518,0.00002943,0.00009071,-0.00003640,0.00000776, 0.00008520,0.00022423,0.00018727,-0.00014061,0.00024287,0.00004351,-0. 00014511,-0.00004352,-0.00002770,-0.00014743,-0.00002433,-0.00004255,0 .00000021,-0.01026174,0.00817803,-0.02034562,-0.05180786,0.04054705,-0 .07744613,0.00905920,0.01314504,-0.00453925,0.00159607,-0.00199104,-0. 00228694,0.07375238,-0.00171344,-0.00205509,-0.00074251,0.00226583,0.0 0134187,0.00015752,-0.00001628,-0.00016908,0.00000976,-0.00022547,-0.0 0007090,0.00022227,0.00311961,-0.00051965,-0.00022852,-0.00075827,0.00 226635,-0.00097490,-0.00008418,0.00008532,0.00003948,0.00035610,-0.000 02511,-0.00055920,0.00001968,0.00002048,-0.00001581,-0.00001063,-0.000 02687,-0.00001960,-0.00016448,-0.00009740,0.00011338,-0.00015509,-0.00 006836,0.00003154,0.00000853,0.00000689,0.00004468,-0.00001112,0.00005 270,-0.00002047,0.00055120,0.00757195,-0.00411499,0.05318611,-0.133103 65,0.12718016,0.00865344,-0.02877018,0.02213663,-0.00140699,-0.0039541 2,0.00015270,-0.06104245,0.15730292,-0.00185975,-0.00659987,-0.0037867 2,0.01706738,0.00048544,-0.01206879,-0.00035603,-0.00006933,0.00040265 ,-0.00050257,-0.00005478,0.00046828,0.00672003,-0.00001293,-0.00086145 ,-0.00322962,0.00610956,-0.00232263,-0.00021626,-0.00002554,0.00028714 ,0.00012008,-0.00037782,-0.00039839,0.00002368,-0.00002890,-0.00011766 ,-0.00000881,-0.00001512,-0.00007242,-0.00012975,-0.00004899,0.0000712 9,-0.00012752,-0.00000682,0.00029180,0.00003256,0.00003396,0.00008872, 0.00007477,-0.00005173,0.00003865,-0.01197361,0.00808774,-0.01555274,- 0.08556116,0.13915173,-0.18869435,-0.00303707,-0.00388906,0.00546035,- 0.00372006,-0.00150584,-0.00030096,0.08611899,-0.14228827,0.21679551,0 .00362715,0.00758252,0.00285503,-0.00952751,0.00019250,0.00132965,0.00 071275,-0.00010242,-0.00068431,0.00026631,-0.00022130,-0.00048304,-0.0 1544338,0.00068137,0.01007113,0.00201924,-0.00748343,0.00559102,0.0002 4292,-0.00004379,-0.00014509,0.00022420,-0.00018755,-0.00014045,-0.000 03640,-0.00000768,0.00008521,-0.00006520,-0.00002930,0.00009075,0.0000 8208,0.00001667,0.00033295,0.00033350,0.00005595,-0.00023341,-0.000024 31,0.00004257,0.00000018,-0.00004351,0.00002756,-0.00014747,0.00159757 ,0.00198640,-0.00228890,0.00904973,-0.01316602,-0.00453545,-0.05184554 ,-0.04065784,-0.07745780,-0.01026531,-0.00819107,-0.02033564,-0.001245 17,0.00038008,0.00105103,0.07380297,0.00075445,0.00225764,0.00096912,- 0.00310896,-0.00051817,0.00022758,0.00022462,-0.00007112,-0.00022143,0 .00001575,-0.00016892,-0.00000899,-0.00224162,0.00134199,-0.00017532,0 .00170985,-0.00204531,0.00073836,0.00015482,-0.00006843,-0.00003113,0. 00016420,-0.00009745,-0.00011315,0.00001063,-0.00002683,0.00001952,-0. 00001961,0.00002055,0.00001563,-0.00035606,-0.00002405,0.00055872,0.00 008386,0.00008525,-0.00003918,0.00001122,0.00005274,0.00002045,-0.0000 0848,0.00000680,-0.00004453,0.00140090,-0.00395418,-0.00014803,-0.0086 7247,-0.02877941,-0.02210018,-0.05330548,-0.13333249,-0.12720333,-0.00 055591,0.00757160,0.00410018,-0.00037841,0.00017541,0.00036956,0.06116 347,0.15753824,-0.00323302,-0.00611289,-0.00231761,0.00672322,0.000009 75,-0.00086164,-0.00050278,0.00005553,0.00046845,-0.00035604,0.0000700 5,0.00040262,0.01707057,-0.00050622,-0.01206895,-0.00185880,0.00659910 ,-0.00379406,-0.00012768,0.00000724,0.00029182,-0.00012988,0.00004922, 0.00007135,-0.00000881,0.00001508,-0.00007246,0.00002372,0.00002876,-0 .00011770,0.00012063,0.00037744,-0.00039937,-0.00021634,0.00002583,0.0 0028716,0.00007478,0.00005168,0.00003858,0.00003255,-0.00003389,0.0000 8880,-0.00372085,0.00151106,-0.00030245,-0.00302654,0.00392520,0.00547 886,-0.08556548,-0.13917195,-0.18842599,-0.01197634,-0.00810601,-0.015 54877,0.00105126,-0.00037043,-0.00025055,0.08611544,0.14231177,0.21650 963,-0.00087148,-0.00160494,-0.00056977,0.00217296,0.00020279,-0.00041 376,-0.00091253,0.00025648,0.00054250,-0.00091284,-0.00025561,0.000542 81,0.00217481,-0.00020383,-0.00041400,-0.00087031,0.00160550,-0.000571 73,0.00010031,-0.00004708,0.00006810,-0.00007986,-0.00011858,-0.000022 33,-0.00031210,-0.00008927,0.00015073,-0.00031188,0.00008937,0.0001505 4,-0.00007964,0.00011850,-0.00002234,0.00010027,0.00004707,0.00006794, 0.00002751,0.00006127,0.00002427,0.00002749,-0.00006121,0.00002433,-0. 14984321,0.10420027,-0.07749949,-0.04108428,0.02812800,-0.04564459,-0. 04110923,-0.02815951,-0.04562451,-0.14992525,-0.10427716,-0.07742351,- 0.00274884,-0.00286503,-0.00143810,-0.00274835,0.00286538,-0.00144153, 0.35225529,-0.00112438,0.00175220,0.00082381,-0.00448486,0.00071766,0. 00105713,0.00056089,-0.00016388,-0.00016102,-0.00055977,-0.00016331,0. 00016070,0.00448165,0.00071517,-0.00105885,0.00112606,0.00174806,-0.00 082387,0.00014386,-0.00007161,0.00027442,-0.00037300,-0.00022880,-0.00 027406,-0.00033854,-0.00046595,0.00014399,0.00033792,-0.00046660,-0.00 014364,0.00037305,-0.00022854,0.00027431,-0.00014368,-0.00007180,-0.00 027446,-0.00000407,0.00011470,0.00000099,0.00000422,0.00011469,-0.0000 0108,0.08909080,-0.14433865,0.06929334,0.03090533,-0.00663152,0.020406 32,-0.03093494,-0.00664359,-0.02039964,-0.08916802,-0.14441309,-0.0692 2606,0.00167148,0.00150765,0.00124971,-0.00167124,0.00150726,-0.001250 96,0.00016540,0.55955227,0.00060655,0.00212540,0.00142289,-0.00275845, -0.00036201,-0.00116625,0.00079697,-0.00006752,-0.00026859,0.00079757, 0.00006708,-0.00026885,-0.00276294,0.00036132,-0.00116550,0.00060449,- 0.00212604,0.00142582,0.00026057,-0.00004342,-0.00005410,0.00012708,-0 .00019700,0.00000867,-0.00059409,0.00033162,-0.00002935,-0.00059456,-0 .00033094,-0.00002886,0.00012680,0.00019718,0.00000819,0.00026073,0.00 004334,-0.00005387,0.00011843,0.00003200,0.00003244,0.00011842,-0.0000 3213,0.00003248,-0.07741869,0.08350865,-0.10953262,-0.04395380,0.01568 411,-0.01947056,-0.04392879,-0.01567836,-0.01943372,-0.07736410,-0.083 44122,-0.10937846,-0.00158722,-0.00135933,-0.00033296,-0.00158492,0.00 135813,-0.00033306,0.23924342,-0.00021710,0.22900332,-0.00008977,0.000 34077,0.00038337,-0.00070198,-0.00003435,-0.00036255,-0.00000174,0.000 05876,0.00008110,-0.00088631,0.00023854,0.00034888,0.00035867,0.000809 29,-0.00089246,0.00003264,0.00007841,0.00016062,0.00018424,-0.00008318 ,0.00006767,-0.00001084,-0.00016689,0.00001341,-0.00007781,-0.00002440 ,-0.00007236,-0.00066889,0.00010048,0.00033528,0.00052583,0.00015349,0 .00007160,0.00014458,0.00007879,0.00004755,0.00008532,0.00005339,0.000 00669,0.00001617,-0.00004908,-0.00002388,-0.00128822,-0.00172984,-0.00 386687,-0.00226708,-0.00021329,-0.00342508,-0.01412549,0.03488436,-0.0 2160641,-0.20002462,0.32188961,-0.10775684,-0.00008300,0.00083148,0.00 088053,-0.00062935,0.00091864,0.00006945,0.01747487,-0.00078086,0.0047 4280,0.20136169,-0.00121049,-0.00253264,-0.00133172,0.00341368,0.00058 541,0.00028838,-0.00029981,-0.00002453,0.00017838,0.00043422,0.0004176 5,-0.00025432,0.00136924,-0.00130299,0.00246382,-0.00071710,0.00298188 ,-0.00163658,-0.00030621,0.00018137,-0.00000070,-0.00023199,0.00019698 ,0.00000225,-0.00026232,0.00006742,0.00020071,0.00089551,-0.00092913,- 0.00049262,0.00105272,-0.00084528,-0.00011405,-0.00026254,-0.00018199, -0.00007085,-0.00008839,-0.00016705,-0.00006286,0.00006620,0.00011915, 0.00010393,-0.01726397,0.01536428,-0.01452113,0.00115145,0.00483713,0. 00412945,0.02365999,-0.02759032,0.01668707,0.34047175,-0.77717321,0.25 166881,0.00057404,-0.00006902,-0.00041556,0.00020666,-0.00140303,0.000 09931,0.00292816,-0.13192141,0.00138932,-0.35646394,0.92859685,0.00083 482,0.00285255,0.00148374,-0.00365336,-0.00013706,-0.00016684,0.000475 35,0.00004785,-0.00018090,0.00073947,-0.00033083,-0.00009379,-0.002025 14,0.00054613,-0.00166550,0.00113888,-0.00246392,0.00147842,0.00026457 ,-0.00010317,-0.00001436,0.00007763,-0.00016720,0.00001123,-0.00002045 ,-0.00001537,-0.00004421,-0.00048969,0.00049882,-0.00025838,-0.0002329 3,0.00030466,-0.00012069,0.00022112,0.00004354,-0.00008419,0.00006757, 0.00011609,0.00007815,-0.00002155,-0.00006741,-0.00005179,-0.00401788, -0.00094915,0.00105744,-0.00035626,-0.00365908,-0.00323032,-0.02254660 ,0.03024197,-0.00089345,-0.10689933,0.23513619,-0.13159274,0.00027735, 0.00040085,0.00029179,0.00023690,-0.00020303,0.00056377,0.00513375,-0. 00188020,0.01478987,0.12978048,-0.25926364,0.11862980,0.00003289,-0.00 007702,0.00016141,0.00035774,-0.00081091,-0.00089275,-0.00088657,-0.00 023762,0.00034923,-0.00000162,-0.00005869,0.00008107,-0.00070348,0.000 03454,-0.00036267,-0.00008939,-0.00034142,0.00038426,0.00014465,-0.000 07888,0.00004766,0.00052533,-0.00015400,0.00007179,-0.00066926,-0.0001 0025,0.00033554,-0.00007769,0.00002439,-0.00007247,-0.00001066,0.00016 699,0.00001324,0.00018441,0.00008324,0.00006759,0.00001616,0.00004910, -0.00002397,0.00008534,-0.00005349,0.00000677,-0.20030328,-0.32224061, -0.10753769,-0.01415030,-0.03491204,-0.02157830,-0.00226736,0.00021291 ,-0.00342706,-0.00128022,0.00173294,-0.00386251,-0.00062980,-0.0009188 8,0.00007033,-0.00008362,-0.00083058,0.00088156,0.01747394,0.00072271, 0.00474151,0.00066798,0.00088426,0.00101694,0.20166171,0.00071956,0.00 298582,0.00163510,-0.00137197,-0.00130511,-0.00246394,-0.00043292,0.00 041853,0.00025369,0.00030032,-0.00002484,-0.00017862,-0.00341718,0.000 58671,-0.00028889,0.00121035,-0.00253473,0.00133562,0.00026262,-0.0001 8204,0.00007091,-0.00105358,-0.00084499,0.00011476,-0.00089605,-0.0009 2871,0.00049311,0.00026236,0.00006711,-0.00020078,0.00023217,0.0001969 8,-0.00000245,0.00030649,0.00018131,0.00000048,-0.00006618,0.00011912, -0.00010410,0.00008836,-0.00016713,0.00006310,-0.34082160,-0.77738384, -0.25097192,-0.02368890,-0.02761341,-0.01665125,-0.00114843,0.00483725 ,-0.00413619,0.01726680,0.01537184,0.01450816,-0.00020672,-0.00140243, -0.00009737,-0.00057379,-0.00006841,0.00041559,-0.00298595,-0.13191949 ,-0.00124308,-0.00088739,-0.00920704,-0.00094653,0.35690051,0.92881799 ,0.00113923,0.00246192,0.00147435,-0.00202391,-0.00054560,-0.00166253, 0.00074003,0.00033001,-0.00009433,0.00047505,-0.00004820,-0.00018070,- 0.00365006,0.00013785,-0.00016662,0.00083240,-0.00284894,0.00148524,0. 00022083,-0.00004353,-0.00008422,-0.00023204,-0.00030385,-0.00012050,- 0.00048902,-0.00049795,-0.00025835,-0.00002071,0.00001527,-0.00004402, 0.00007748,0.00016698,0.00001106,0.00026431,0.00010286,-0.00001445,-0. 00002145,0.00006725,-0.00005176,0.00006743,-0.00011588,0.00007820,-0.1 0665446,-0.23443980,-0.13110255,-0.02253562,-0.03020586,-0.00084630,-0 .00035343,0.00365124,-0.00322989,-0.00403492,0.00093640,0.00104181,0.0 0023719,0.00020492,0.00056365,0.00027773,-0.00040060,0.00029180,0.0051 3759,0.00202624,0.01478919,0.00101824,0.00095541,0.00001013,0.12952975 ,0.25839179,0.11810797||0.00000079,-0.00000083,0.00000021,-0.00000087, 0.00000001,0.00000081,-0.00000008,-0.00000006,0.00000002,-0.00000019,- 0.00000016,-0.00000016,0.00000079,0.00000036,0.00000012,0.00000035,0.0 0000094,-0.00000005,0.00000004,0.,-0.00000002,0.00000023,-0.00000017,- 0.00000023,-0.00000005,0.,-0.00000003,0.,-0.00000009,-0.00000004,-0.00 000004,0.00000008,-0.00000001,0.00000004,0.00000002,-0.00000002,0.,0.0 0000004,0.,-0.00000002,-0.00000002,0.00000004,-0.00000059,-0.00000002, 0.,0.00000037,-0.00000048,-0.00000049,-0.00000084,0.00000026,0.0000000 4,-0.00000013,0.00000012,0.00000019,0.00000035,-0.00000005,-0.00000028 ,-0.00000007,-0.00000002,0.,-0.00000005,-0.00000005,-0.00000013,-0.000 00002,0.00000018,0.,-0.00000001,-0.00000007,0.00000003|||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 20:17:17 2011.