Entering Link 1 = C:\G09W\l1.exe PID= 1652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 18-Dec-2009 ****************************************** %chk=D:\mod3\pt3\iii\azr07_ts_endo_opt.chk ------------------------------------------------ # opt=(calcall,ts,noeigen) am1 geom=connectivity ------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=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; ------------------------------ Title Card Required ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3042 -1.35742 0.29638 C 0.84693 -0.69932 1.43569 C 0.84669 0.69783 1.43631 C 1.30387 1.35713 0.29763 C 2.40185 0.76186 -0.5157 C 2.40178 -0.76105 -0.51675 H 1.15451 -2.44446 0.191 H 0.35004 -1.2556 2.24501 H 0.34945 1.25318 2.24605 H 1.15344 2.44413 0.19291 H 3.37656 1.12966 -0.08815 H 2.35238 1.14539 -1.56939 H 3.37667 -1.12945 -0.09019 H 2.35182 -1.14316 -1.57096 C -0.27761 -0.70428 -1.02579 C -1.46753 -1.13953 -0.24308 O -2.15598 0.00024 0.21762 C -1.46721 1.13982 -0.24315 C -0.2774 0.70417 -1.02572 O -1.94989 -2.21948 0.0584 O -1.94943 2.21989 0.05815 H 0.14261 1.34873 -1.80201 H 0.14154 -1.34888 -1.80252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1023 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1626 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3972 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1006 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1023 calculate D2E/DX2 analytically ! ! R11 R(4,19) 2.1629 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5229 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4893 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4085 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.409 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.409 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9295 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9681 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 96.7342 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 116.2569 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 94.8327 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 98.0506 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2214 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.722 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.3326 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.2221 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.3308 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.7226 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.9235 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.9733 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 96.7377 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 116.2646 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 94.8259 calculate D2E/DX2 analytically ! ! A18 A(10,4,19) 98.0359 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5616 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 107.4577 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 110.0803 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.0819 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 109.9412 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 106.4374 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.5639 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 107.4556 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 110.0842 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 109.0776 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 109.943 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 106.4355 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 100.0688 calculate D2E/DX2 analytically ! ! A32 A(1,15,19) 107.5703 calculate D2E/DX2 analytically ! ! A33 A(1,15,23) 88.6171 calculate D2E/DX2 analytically ! ! A34 A(16,15,19) 106.998 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 120.5014 calculate D2E/DX2 analytically ! ! A36 A(19,15,23) 126.1404 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 109.0159 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 134.759 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 116.2229 calculate D2E/DX2 analytically ! ! A40 A(16,17,18) 107.9667 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 109.0134 calculate D2E/DX2 analytically ! ! A42 A(17,18,21) 116.2201 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 134.7642 calculate D2E/DX2 analytically ! ! A44 A(4,19,15) 107.5794 calculate D2E/DX2 analytically ! ! A45 A(4,19,18) 100.0362 calculate D2E/DX2 analytically ! ! A46 A(4,19,22) 88.6011 calculate D2E/DX2 analytically ! ! A47 A(15,19,18) 107.0039 calculate D2E/DX2 analytically ! ! A48 A(15,19,22) 126.1411 calculate D2E/DX2 analytically ! ! A49 A(18,19,22) 120.5142 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.6482 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -156.0681 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.2475 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 1.0362 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -65.8992 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) 104.3844 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -32.1629 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 88.5634 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -155.9201 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 169.9119 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,13) -69.3618 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 46.1547 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) 68.4671 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,13) -170.8066 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) -55.2901 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -54.0108 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,19) 57.561 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,23) -174.7654 calculate D2E/DX2 analytically ! ! D19 D(6,1,15,16) -174.9531 calculate D2E/DX2 analytically ! ! D20 D(6,1,15,19) -63.3814 calculate D2E/DX2 analytically ! ! D21 D(6,1,15,23) 64.2923 calculate D2E/DX2 analytically ! ! D22 D(7,1,15,16) 67.637 calculate D2E/DX2 analytically ! ! D23 D(7,1,15,19) 179.2087 calculate D2E/DX2 analytically ! ! D24 D(7,1,15,23) -53.1176 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0069 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 170.3126 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -170.3298 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -0.0104 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -33.6555 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 169.2191 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,19) 65.8847 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 156.0645 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -1.0609 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,19) -104.3953 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 32.2111 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -88.5207 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 155.9614 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -169.8437 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 69.4244 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,12) -46.0935 calculate D2E/DX2 analytically ! ! D41 D(19,4,5,6) -68.4177 calculate D2E/DX2 analytically ! ! D42 D(19,4,5,11) 170.8505 calculate D2E/DX2 analytically ! ! D43 D(19,4,5,12) 55.3326 calculate D2E/DX2 analytically ! ! D44 D(3,4,19,15) -57.4939 calculate D2E/DX2 analytically ! ! D45 D(3,4,19,18) 54.0738 calculate D2E/DX2 analytically ! ! D46 D(3,4,19,22) 174.8359 calculate D2E/DX2 analytically ! ! D47 D(5,4,19,15) 63.4416 calculate D2E/DX2 analytically ! ! D48 D(5,4,19,18) 175.0094 calculate D2E/DX2 analytically ! ! D49 D(5,4,19,22) -64.2286 calculate D2E/DX2 analytically ! ! D50 D(10,4,19,15) -179.1445 calculate D2E/DX2 analytically ! ! D51 D(10,4,19,18) -67.5768 calculate D2E/DX2 analytically ! ! D52 D(10,4,19,22) 53.1853 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -0.0326 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,13) -119.8414 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) 123.8015 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) 119.7806 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,13) -0.0282 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) -116.3853 calculate D2E/DX2 analytically ! ! D59 D(12,5,6,1) -123.8585 calculate D2E/DX2 analytically ! ! D60 D(12,5,6,13) 116.3327 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,14) -0.0244 calculate D2E/DX2 analytically ! ! D62 D(1,15,16,17) 111.7421 calculate D2E/DX2 analytically ! ! D63 D(1,15,16,20) -68.8482 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,17) -0.275 calculate D2E/DX2 analytically ! ! D65 D(19,15,16,20) 179.1347 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -153.8905 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,20) 25.5192 calculate D2E/DX2 analytically ! ! D68 D(1,15,19,4) -0.0368 calculate D2E/DX2 analytically ! ! D69 D(1,15,19,18) -106.7781 calculate D2E/DX2 analytically ! ! D70 D(1,15,19,22) 101.4808 calculate D2E/DX2 analytically ! ! D71 D(16,15,19,4) 106.7349 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,18) -0.0063 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,22) -151.7474 calculate D2E/DX2 analytically ! ! D74 D(23,15,19,4) -101.5679 calculate D2E/DX2 analytically ! ! D75 D(23,15,19,18) 151.6908 calculate D2E/DX2 analytically ! ! D76 D(23,15,19,22) -0.0503 calculate D2E/DX2 analytically ! ! D77 D(15,16,17,18) 0.454 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,18) -179.0788 calculate D2E/DX2 analytically ! ! D79 D(16,17,18,19) -0.4579 calculate D2E/DX2 analytically ! ! D80 D(16,17,18,21) 179.069 calculate D2E/DX2 analytically ! ! D81 D(17,18,19,4) -111.7302 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,15) 0.2857 calculate D2E/DX2 analytically ! ! D83 D(17,18,19,22) 153.9382 calculate D2E/DX2 analytically ! ! D84 D(21,18,19,4) 68.8676 calculate D2E/DX2 analytically ! ! D85 D(21,18,19,15) -179.1165 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,22) -25.4641 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 1.304199 -1.357416 0.296384 2 6 0 0.846930 -0.699323 1.435693 3 6 0 0.846686 0.697833 1.436314 4 6 0 1.303868 1.357126 0.297635 5 6 0 2.401853 0.761856 -0.515697 6 6 0 2.401784 -0.761051 -0.516752 7 1 0 1.154512 -2.444459 0.190996 8 1 0 0.350038 -1.255598 2.245012 9 1 0 0.349446 1.253184 2.246051 10 1 0 1.153439 2.444125 0.192908 11 1 0 3.376556 1.129664 -0.088148 12 1 0 2.352376 1.145394 -1.569385 13 1 0 3.376674 -1.129453 -0.090189 14 1 0 2.351823 -1.143163 -1.570958 15 6 0 -0.277607 -0.704284 -1.025794 16 6 0 -1.467535 -1.139525 -0.243085 17 8 0 -2.155983 0.000240 0.217617 18 6 0 -1.467214 1.139821 -0.243153 19 6 0 -0.277401 0.704174 -1.025725 20 8 0 -1.949890 -2.219485 0.058400 21 8 0 -1.949426 2.219895 0.058148 22 1 0 0.142609 1.348728 -1.802010 23 1 0 0.141539 -1.348881 -1.802523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392913 0.000000 3 C 2.394328 1.397156 0.000000 4 C 2.714542 2.394358 1.392937 0.000000 5 C 2.521038 2.891497 2.496596 1.490445 0.000000 6 C 1.490482 2.496682 2.891563 2.520976 1.522907 7 H 1.102349 2.165497 3.394049 3.806011 3.512225 8 H 2.172082 1.100610 2.171761 3.395349 3.987679 9 H 3.395288 2.171739 1.100607 2.172108 3.475778 10 H 3.805936 3.394072 2.165570 1.102345 2.211490 11 H 3.260076 3.473657 2.985080 2.120520 1.126111 12 H 3.292997 3.834037 3.391407 2.151735 1.122412 13 H 2.120509 2.985454 3.474194 3.260369 2.169881 14 H 2.151834 3.391408 3.833848 3.292612 2.178343 15 C 2.162601 2.706201 3.048269 2.915807 3.096655 16 C 2.832138 2.892891 3.398806 3.769127 4.319922 17 O 3.717834 3.315205 3.314797 3.717271 4.678854 18 C 3.769353 3.399447 2.893112 2.831707 3.897027 19 C 2.915404 3.048360 2.706520 2.162877 2.727977 20 O 3.374743 3.468433 4.269687 4.841107 5.306190 21 O 4.841485 4.270722 3.469043 3.374262 4.624803 22 H 3.616043 3.895292 3.377297 2.399395 2.665184 23 H 2.399429 3.377210 3.895682 3.617201 3.349649 6 7 8 9 10 6 C 0.000000 7 H 2.211437 0.000000 8 H 3.475857 2.505903 0.000000 9 H 3.987770 4.306268 2.508782 0.000000 10 H 3.512141 4.888584 4.306337 2.506022 0.000000 11 H 2.169950 4.217790 4.504767 3.824544 2.597893 12 H 2.178304 4.173830 4.931911 4.310557 2.495963 13 H 1.126093 2.597365 3.824866 4.505450 4.218219 14 H 1.122434 2.496278 4.310617 4.931689 4.173246 15 C 2.727908 2.561201 3.375804 3.863915 3.666825 16 C 3.897405 2.960812 3.083451 3.901573 4.461182 17 O 4.678899 4.115414 3.459422 3.458553 4.114057 18 C 4.319412 4.461950 3.902743 3.083706 2.959592 19 C 3.095798 3.666697 3.864208 3.376221 2.561211 20 O 4.625462 3.115367 3.316627 4.704486 5.603392 21 O 5.305617 5.604309 4.706268 3.317569 3.113874 22 H 3.347675 4.402759 4.817046 4.054467 2.490255 23 H 2.665982 2.490085 4.053975 4.817148 4.403701 11 12 13 14 15 11 H 0.000000 12 H 1.800904 0.000000 13 H 2.259117 2.900368 0.000000 14 H 2.900784 2.288558 1.800884 0.000000 15 C 4.194693 3.260922 3.796037 2.720978 0.000000 16 C 5.351489 4.644529 4.846631 4.043607 1.489294 17 O 5.654916 4.982976 5.655196 4.982638 2.360237 18 C 4.846260 4.043290 5.351285 4.643289 2.329896 19 C 3.796247 2.721391 4.194004 3.259256 1.408457 20 O 6.293592 5.699262 5.438983 4.724194 2.503566 21 O 5.438390 4.723231 6.293447 5.697797 3.538464 22 H 3.666569 2.231262 4.419377 3.338194 2.234715 23 H 4.421267 3.341191 3.666924 2.231882 1.092931 16 17 18 19 20 16 C 0.000000 17 O 1.408996 0.000000 18 C 2.279347 1.409027 0.000000 19 C 2.329843 2.360189 1.489249 0.000000 20 O 1.220603 2.234950 3.407176 3.538407 0.000000 21 O 3.407149 2.234942 1.220602 2.503569 4.439380 22 H 3.348763 3.343776 2.250601 1.092921 4.535617 23 H 2.250510 3.343605 3.348636 2.234717 2.931733 21 22 23 21 O 0.000000 22 H 2.931847 0.000000 23 H 4.535460 2.697610 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304199 -1.357416 0.296384 2 6 0 0.846930 -0.699323 1.435693 3 6 0 0.846686 0.697833 1.436314 4 6 0 1.303868 1.357126 0.297635 5 6 0 2.401853 0.761856 -0.515697 6 6 0 2.401784 -0.761051 -0.516752 7 1 0 1.154512 -2.444459 0.190996 8 1 0 0.350038 -1.255598 2.245012 9 1 0 0.349446 1.253184 2.246051 10 1 0 1.153439 2.444125 0.192908 11 1 0 3.376556 1.129664 -0.088148 12 1 0 2.352376 1.145394 -1.569385 13 1 0 3.376674 -1.129453 -0.090189 14 1 0 2.351823 -1.143163 -1.570958 15 6 0 -0.277607 -0.704284 -1.025794 16 6 0 -1.467535 -1.139525 -0.243085 17 8 0 -2.155983 0.000240 0.217617 18 6 0 -1.467214 1.139821 -0.243153 19 6 0 -0.277401 0.704174 -1.025725 20 8 0 -1.949890 -2.219485 0.058400 21 8 0 -1.949426 2.219895 0.058148 22 1 0 0.142609 1.348728 -1.802010 23 1 0 0.141539 -1.348881 -1.802523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578074 0.8578276 0.6507678 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 468.6004711610 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) = -0.515046376215E-01 A.U. after 16 cycles Convg = 0.8079D-08 -V/T = 0.9996 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=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.69D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.90D-08 Max=7.48D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.86D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.28D-09 Max=6.48D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55271 -1.45893 -1.44112 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19324 -1.18306 -0.97000 -0.89297 -0.87035 Alpha occ. eigenvalues -- -0.83216 -0.81050 -0.68080 -0.66070 -0.64849 Alpha occ. eigenvalues -- -0.64365 -0.62923 -0.60026 -0.58565 -0.57164 Alpha occ. eigenvalues -- -0.55237 -0.54616 -0.54055 -0.52977 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45831 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42902 -0.42335 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03573 -0.02015 0.02874 0.05600 0.06847 Alpha virt. eigenvalues -- 0.06912 0.09391 0.10658 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12819 0.13414 0.13822 0.14166 Alpha virt. eigenvalues -- 0.14323 0.14625 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16198 0.17505 0.18345 0.19152 Alpha virt. eigenvalues -- 0.19770 0.22910 0.23246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083459 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150310 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083470 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140033 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140032 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 0.861294 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847318 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847322 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861264 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900611 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909913 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909908 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206795 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678887 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258682 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678852 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.206954 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265227 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265235 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826722 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826730 Mulliken atomic charges: 1 1 C -0.083459 2 C -0.150310 3 C -0.150358 4 C -0.083470 5 C -0.140033 6 C -0.140032 7 H 0.138706 8 H 0.152682 9 H 0.152678 10 H 0.138736 11 H 0.099389 12 H 0.090087 13 H 0.099377 14 H 0.090092 15 C -0.206795 16 C 0.321113 17 O -0.258682 18 C 0.321148 19 C -0.206954 20 O -0.265227 21 O -0.265235 22 H 0.173278 23 H 0.173270 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055246 2 C 0.002372 3 C 0.002320 4 C 0.055266 5 C 0.049443 6 C 0.049436 15 C -0.033525 16 C 0.321113 17 O -0.258682 18 C 0.321148 19 C -0.033676 20 O -0.265227 21 O -0.265235 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066953 2 C -0.188925 3 C -0.189054 4 C -0.066723 5 C -0.041904 6 C -0.041898 7 H 0.098232 8 H 0.147410 9 H 0.147407 10 H 0.098229 11 H 0.050523 12 H 0.036083 13 H 0.050511 14 H 0.036076 15 C -0.150131 16 C 1.114881 17 O -0.809769 18 C 1.115120 19 C -0.150674 20 O -0.710949 21 O -0.711026 22 H 0.116790 23 H 0.116741 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031279 2 C -0.041515 3 C -0.041647 4 C 0.031507 5 C 0.044702 6 C 0.044689 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 -0.033390 16 C 1.114881 17 O -0.809769 18 C 1.115120 19 C -0.033884 20 O -0.710949 21 O -0.711026 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8568 Y= -0.0009 Z= -1.9288 Tot= 6.1662 N-N= 4.686004711610D+02 E-N=-7.403163149096D+02 KE=-1.462048017106D+02 Exact polarizability: 98.586 -0.003 121.608 0.833 0.000 82.614 Approx polarizability: 66.317 -0.004 116.045 0.797 -0.002 72.204 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 0.000041740 -0.000070654 -0.000005934 2 6 -0.000022444 -0.000144178 0.000051024 3 6 -0.000027205 0.000172054 0.000025179 4 6 0.000010577 0.000042722 0.000037325 5 6 0.000023532 0.000020870 -0.000040915 6 6 0.000022758 -0.000026331 -0.000027795 7 1 -0.000009229 -0.000012478 -0.000020296 8 1 -0.000013411 -0.000000621 0.000027551 9 1 -0.000011714 0.000003774 0.000028407 10 1 0.000002141 0.000013138 -0.000009022 11 1 0.000005966 0.000000554 0.000005850 12 1 0.000008583 0.000009947 -0.000019720 13 1 0.000017020 -0.000007484 0.000009246 14 1 -0.000003100 -0.000005136 -0.000002873 15 6 -0.000092432 0.000080704 -0.000039087 16 6 -0.000018595 -0.000015342 0.000000907 17 8 0.000070173 0.000003037 0.000025627 18 6 -0.000031511 -0.000004541 -0.000009291 19 6 -0.000066279 -0.000065956 -0.000029081 20 8 0.000028203 0.000098817 -0.000024191 21 8 0.000035770 -0.000093904 -0.000020667 22 1 0.000002290 0.000016708 0.000013193 23 1 0.000027166 -0.000015698 0.000024563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172054 RMS 0.000043522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157701 RMS 0.000025679 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. Eigenvalues --- -0.06622 0.00127 0.00420 0.00817 0.00875 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02286 0.02372 0.02496 0.03111 0.03414 Eigenvalues --- 0.03424 0.03521 0.03706 0.03750 0.03842 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05167 Eigenvalues --- 0.05802 0.07199 0.07237 0.07875 0.07964 Eigenvalues --- 0.08728 0.10413 0.11074 0.11133 0.11739 Eigenvalues --- 0.13289 0.14509 0.16719 0.17271 0.25170 Eigenvalues --- 0.30787 0.31503 0.31750 0.32148 0.33615 Eigenvalues --- 0.34558 0.35185 0.35266 0.35503 0.36203 Eigenvalues --- 0.37228 0.37828 0.38923 0.39532 0.40345 Eigenvalues --- 0.40595 0.44252 0.49760 0.53902 0.60807 Eigenvalues --- 0.67301 1.17436 1.183301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R18 D75 D73 1 0.57056 0.57017 -0.14514 0.13523 -0.13512 R5 R1 R7 D1 D29 1 0.12671 -0.12582 -0.12580 -0.11280 0.11280 RFO step: Lambda0=7.802870734D-08 Lambda=-4.07801773D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056736 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 0.00008 0.00000 0.00026 0.00026 2.63249 R2 2.81660 0.00005 0.00000 0.00009 0.00009 2.81670 R3 2.08314 0.00002 0.00000 0.00003 0.00003 2.08317 R4 4.08672 0.00004 0.00000 -0.00041 -0.00041 4.08632 R5 2.64024 0.00016 0.00000 0.00016 0.00016 2.64040 R6 2.07985 0.00003 0.00000 0.00004 0.00004 2.07989 R7 2.63227 0.00005 0.00000 0.00022 0.00022 2.63249 R8 2.07985 0.00003 0.00000 0.00005 0.00005 2.07989 R9 2.81653 0.00007 0.00000 0.00016 0.00016 2.81670 R10 2.08313 0.00001 0.00000 0.00004 0.00004 2.08317 R11 4.08724 0.00005 0.00000 -0.00092 -0.00092 4.08632 R12 2.87788 0.00007 0.00000 0.00011 0.00011 2.87799 R13 2.12804 0.00001 0.00000 0.00001 0.00001 2.12805 R14 2.12105 0.00002 0.00000 0.00003 0.00003 2.12109 R15 2.12801 0.00002 0.00000 0.00005 0.00005 2.12805 R16 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R17 2.81436 -0.00005 0.00000 -0.00012 -0.00012 2.81424 R18 2.66160 -0.00005 0.00000 0.00006 0.00006 2.66166 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 2.66262 -0.00006 0.00000 -0.00007 -0.00007 2.66255 R21 2.30661 -0.00010 0.00000 -0.00007 -0.00007 2.30654 R22 2.66268 -0.00006 0.00000 -0.00012 -0.00012 2.66255 R23 2.81427 -0.00005 0.00000 -0.00004 -0.00004 2.81424 R24 2.30660 -0.00010 0.00000 -0.00006 -0.00006 2.30654 R25 2.06532 0.00000 0.00000 0.00001 0.00001 2.06534 A1 2.09316 0.00001 0.00000 -0.00014 -0.00014 2.09302 A2 2.09384 -0.00001 0.00000 0.00008 0.00008 2.09392 A3 1.68833 0.00000 0.00000 0.00028 0.00028 1.68861 A4 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A5 1.65514 -0.00002 0.00000 0.00006 0.00006 1.65520 A6 1.71131 0.00001 0.00000 -0.00021 -0.00021 1.71110 A7 2.06335 -0.00002 0.00000 -0.00009 -0.00009 2.06326 A8 2.10700 0.00002 0.00000 0.00017 0.00017 2.10716 A9 2.10020 -0.00001 0.00000 -0.00008 -0.00008 2.10013 A10 2.06336 -0.00002 0.00000 -0.00010 -0.00010 2.06326 A11 2.10017 0.00000 0.00000 -0.00004 -0.00004 2.10013 A12 2.10701 0.00002 0.00000 0.00016 0.00016 2.10716 A13 2.09306 0.00002 0.00000 -0.00003 -0.00003 2.09303 A14 2.09393 -0.00001 0.00000 -0.00001 -0.00001 2.09392 A15 1.68839 0.00000 0.00000 0.00022 0.00022 1.68861 A16 2.02920 0.00000 0.00000 -0.00013 -0.00013 2.02907 A17 1.65502 -0.00002 0.00000 0.00018 0.00018 1.65520 A18 1.71105 0.00001 0.00000 0.00005 0.00005 1.71110 A19 1.98202 0.00000 0.00000 -0.00003 -0.00003 1.98199 A20 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A21 1.92126 0.00000 0.00000 0.00004 0.00004 1.92130 A22 1.90384 0.00000 0.00000 -0.00006 -0.00006 1.90377 A23 1.91884 -0.00001 0.00000 0.00006 0.00006 1.91890 A24 1.85768 0.00000 0.00000 0.00002 0.00002 1.85771 A25 1.98206 0.00001 0.00000 -0.00007 -0.00007 1.98199 A26 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A27 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92130 A28 1.90376 0.00001 0.00000 0.00001 0.00001 1.90377 A29 1.91887 -0.00001 0.00000 0.00003 0.00003 1.91890 A30 1.85765 0.00000 0.00000 0.00006 0.00006 1.85771 A31 1.74653 -0.00002 0.00000 -0.00081 -0.00081 1.74572 A32 1.87746 0.00002 0.00000 0.00012 0.00012 1.87757 A33 1.54666 -0.00002 0.00000 0.00005 0.00005 1.54671 A34 1.86747 -0.00001 0.00000 0.00001 0.00001 1.86748 A35 2.10315 0.00001 0.00000 0.00014 0.00014 2.10329 A36 2.20157 0.00000 0.00000 0.00014 0.00014 2.20170 A37 1.90269 0.00001 0.00000 0.00004 0.00004 1.90272 A38 2.35199 0.00001 0.00000 0.00005 0.00005 2.35203 A39 2.02847 -0.00002 0.00000 -0.00008 -0.00008 2.02839 A40 1.88437 -0.00001 0.00000 -0.00004 -0.00004 1.88433 A41 1.90264 0.00002 0.00000 0.00008 0.00008 1.90272 A42 2.02842 -0.00002 0.00000 -0.00003 -0.00003 2.02839 A43 2.35208 0.00000 0.00000 -0.00005 -0.00005 2.35203 A44 1.87762 0.00002 0.00000 -0.00004 -0.00004 1.87757 A45 1.74596 -0.00002 0.00000 -0.00024 -0.00024 1.74572 A46 1.54638 -0.00001 0.00000 0.00033 0.00033 1.54671 A47 1.86757 -0.00001 0.00000 -0.00009 -0.00009 1.86748 A48 2.20158 0.00000 0.00000 0.00013 0.00013 2.20170 A49 2.10337 0.00001 0.00000 -0.00008 -0.00008 2.10329 D1 0.58727 0.00000 0.00000 0.00050 0.00050 0.58778 D2 -2.72390 -0.00001 0.00000 0.00052 0.00052 -2.72339 D3 -2.95393 0.00001 0.00000 0.00035 0.00035 -2.95357 D4 0.01808 0.00000 0.00000 0.00036 0.00036 0.01845 D5 -1.15016 0.00002 0.00000 0.00030 0.00030 -1.14986 D6 1.82185 0.00001 0.00000 0.00031 0.00031 1.82216 D7 -0.56135 -0.00001 0.00000 -0.00086 -0.00086 -0.56220 D8 1.54572 0.00000 0.00000 -0.00088 -0.00088 1.54484 D9 -2.72132 0.00000 0.00000 -0.00082 -0.00082 -2.72214 D10 2.96552 -0.00002 0.00000 -0.00073 -0.00073 2.96479 D11 -1.21059 -0.00001 0.00000 -0.00075 -0.00075 -1.21134 D12 0.80555 -0.00001 0.00000 -0.00069 -0.00069 0.80486 D13 1.19498 -0.00002 0.00000 -0.00052 -0.00052 1.19446 D14 -2.98114 -0.00001 0.00000 -0.00054 -0.00054 -2.98168 D15 -0.96499 -0.00001 0.00000 -0.00049 -0.00049 -0.96548 D16 -0.94267 0.00002 0.00000 -0.00032 -0.00032 -0.94299 D17 1.00463 0.00001 0.00000 -0.00061 -0.00061 1.00402 D18 -3.05023 0.00001 0.00000 -0.00041 -0.00041 -3.05064 D19 -3.05351 0.00001 0.00000 -0.00024 -0.00024 -3.05374 D20 -1.10621 0.00000 0.00000 -0.00052 -0.00052 -1.10674 D21 1.12211 0.00000 0.00000 -0.00033 -0.00033 1.12178 D22 1.18049 0.00001 0.00000 -0.00022 -0.00022 1.18027 D23 3.12778 0.00000 0.00000 -0.00050 -0.00050 3.12728 D24 -0.92708 0.00001 0.00000 -0.00031 -0.00031 -0.92739 D25 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D26 2.97251 0.00000 0.00000 0.00022 0.00022 2.97273 D27 -2.97282 0.00000 0.00000 0.00008 0.00008 -2.97273 D28 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D29 -0.58740 0.00000 0.00000 -0.00038 -0.00038 -0.58778 D30 2.95343 0.00000 0.00000 0.00014 0.00014 2.95357 D31 1.14991 -0.00002 0.00000 -0.00004 -0.00004 1.14986 D32 2.72384 0.00001 0.00000 -0.00045 -0.00045 2.72339 D33 -0.01852 0.00000 0.00000 0.00007 0.00007 -0.01845 D34 -1.82204 -0.00001 0.00000 -0.00012 -0.00012 -1.82216 D35 0.56219 0.00001 0.00000 0.00001 0.00001 0.56220 D36 -1.54498 0.00000 0.00000 0.00013 0.00013 -1.54484 D37 2.72204 0.00000 0.00000 0.00010 0.00010 2.72214 D38 -2.96433 0.00001 0.00000 -0.00046 -0.00046 -2.96480 D39 1.21169 0.00000 0.00000 -0.00034 -0.00034 1.21134 D40 -0.80448 0.00000 0.00000 -0.00037 -0.00037 -0.80486 D41 -1.19411 0.00001 0.00000 -0.00034 -0.00034 -1.19446 D42 2.98190 0.00001 0.00000 -0.00022 -0.00022 2.98168 D43 0.96574 0.00001 0.00000 -0.00025 -0.00025 0.96548 D44 -1.00346 -0.00002 0.00000 -0.00056 -0.00056 -1.00402 D45 0.94377 -0.00003 0.00000 -0.00078 -0.00078 0.94299 D46 3.05146 -0.00002 0.00000 -0.00082 -0.00082 3.05064 D47 1.10727 0.00000 0.00000 -0.00053 -0.00053 1.10674 D48 3.05449 -0.00001 0.00000 -0.00075 -0.00075 3.05374 D49 -1.12100 -0.00001 0.00000 -0.00078 -0.00078 -1.12178 D50 -3.12666 -0.00001 0.00000 -0.00062 -0.00062 -3.12728 D51 -1.17944 -0.00001 0.00000 -0.00083 -0.00083 -1.18027 D52 0.92826 -0.00001 0.00000 -0.00087 -0.00087 0.92739 D53 -0.00057 0.00000 0.00000 0.00057 0.00057 0.00000 D54 -2.09163 0.00000 0.00000 0.00060 0.00060 -2.09103 D55 2.16074 0.00000 0.00000 0.00050 0.00050 2.16125 D56 2.09057 0.00000 0.00000 0.00047 0.00047 2.09103 D57 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D58 -2.03131 0.00000 0.00000 0.00040 0.00040 -2.03090 D59 -2.16174 0.00000 0.00000 0.00049 0.00049 -2.16125 D60 2.03039 0.00000 0.00000 0.00052 0.00052 2.03091 D61 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D62 1.95027 0.00000 0.00000 -0.00106 -0.00106 1.94921 D63 -1.20163 0.00001 0.00000 -0.00091 -0.00091 -1.20254 D64 -0.00480 -0.00001 0.00000 -0.00086 -0.00086 -0.00566 D65 3.12649 0.00000 0.00000 -0.00072 -0.00072 3.12578 D66 -2.68590 -0.00002 0.00000 -0.00145 -0.00145 -2.68735 D67 0.44539 -0.00001 0.00000 -0.00131 -0.00131 0.44409 D68 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D69 -1.86363 0.00001 0.00000 0.00098 0.00098 -1.86265 D70 1.77117 0.00000 0.00000 0.00111 0.00111 1.77228 D71 1.86288 -0.00001 0.00000 -0.00022 -0.00022 1.86265 D72 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D73 -2.64849 -0.00001 0.00000 0.00024 0.00024 -2.64825 D74 -1.77269 0.00000 0.00000 0.00041 0.00041 -1.77228 D75 2.64750 0.00001 0.00000 0.00074 0.00074 2.64825 D76 -0.00088 0.00001 0.00000 0.00088 0.00088 0.00000 D77 0.00792 0.00002 0.00000 0.00128 0.00128 0.00921 D78 -3.12551 0.00001 0.00000 0.00117 0.00117 -3.12435 D79 -0.00799 -0.00002 0.00000 -0.00121 -0.00121 -0.00921 D80 3.12534 -0.00001 0.00000 -0.00100 -0.00100 3.12435 D81 -1.95006 0.00000 0.00000 0.00085 0.00085 -1.94921 D82 0.00499 0.00001 0.00000 0.00067 0.00067 0.00566 D83 2.68673 0.00002 0.00000 0.00062 0.00062 2.68735 D84 1.20197 -0.00001 0.00000 0.00057 0.00057 1.20254 D85 -3.12617 0.00000 0.00000 0.00040 0.00040 -3.12578 D86 -0.44443 0.00000 0.00000 0.00035 0.00035 -0.44409 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002544 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-1.648865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303673 -1.357394 0.296277 2 6 0 0.846505 -0.699155 1.435712 3 6 0 0.846469 0.698087 1.436186 4 6 0 1.303603 1.357123 0.297198 5 6 0 2.401724 0.761652 -0.515961 6 6 0 2.401764 -0.761314 -0.516477 7 1 0 1.153598 -2.444381 0.190694 8 1 0 0.349579 -1.255211 2.245190 9 1 0 0.349514 1.253569 2.246041 10 1 0 1.153471 2.444173 0.192351 11 1 0 3.376376 1.129614 -0.088414 12 1 0 2.352320 1.144883 -1.569784 13 1 0 3.376434 -1.129515 -0.089178 14 1 0 2.352381 -1.143834 -1.570559 15 6 0 -0.277386 -0.703973 -1.026300 16 6 0 -1.466887 -1.139641 -0.243303 17 8 0 -2.154751 -0.000200 0.218963 18 6 0 -1.466947 1.139590 -0.242531 19 6 0 -0.277423 0.704516 -1.025822 20 8 0 -1.949304 -2.219710 0.057548 21 8 0 -1.949421 2.219430 0.059052 22 1 0 0.141957 1.349486 -1.802114 23 1 0 0.142028 -1.348394 -1.803029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394459 1.397242 0.000000 4 C 2.714518 2.394459 1.393052 0.000000 5 C 2.521071 2.891658 2.496745 1.490531 0.000000 6 C 1.490531 2.496745 2.891658 2.521071 1.522966 7 H 1.102366 2.165685 3.394213 3.805953 3.512239 8 H 2.172326 1.100631 2.171811 3.395457 3.987855 9 H 3.395457 2.171811 1.100631 2.172326 3.475947 10 H 3.805953 3.394213 2.165685 1.102366 2.211498 11 H 3.260259 3.473844 2.985137 2.120576 1.126117 12 H 3.292907 3.834183 3.391617 2.151853 1.122430 13 H 2.120576 2.985137 3.473843 3.260258 2.169957 14 H 2.151853 3.391617 3.834183 3.292907 2.178414 15 C 2.162387 2.706410 3.048386 2.915354 3.096147 16 C 2.831002 2.892215 3.398462 3.768500 4.319191 17 O 3.716000 3.313089 3.313089 3.716000 4.677819 18 C 3.768499 3.398462 2.892216 2.831003 3.896693 19 C 2.915354 3.048386 2.706411 2.162388 2.727829 20 O 3.373787 3.468137 4.269723 4.840720 5.305551 21 O 4.840720 4.269723 3.468138 3.373788 4.624740 22 H 3.616632 3.895746 3.377461 2.399289 2.665761 23 H 2.399289 3.377461 3.895746 3.616633 3.348890 6 7 8 9 10 6 C 0.000000 7 H 2.211498 0.000000 8 H 3.475946 2.506298 0.000000 9 H 3.987855 4.306487 2.508779 0.000000 10 H 3.512239 4.888554 4.306487 2.506298 0.000000 11 H 2.169957 4.218066 4.504952 3.824518 2.597730 12 H 2.178414 4.173611 4.932084 4.310866 2.496100 13 H 1.126117 2.597730 3.824517 4.504951 4.218065 14 H 1.122430 2.496100 4.310866 4.932084 4.173612 15 C 2.727828 2.560821 3.376328 3.864348 3.666509 16 C 3.896693 2.959331 3.083100 3.901743 4.460919 17 O 4.677819 4.113392 3.457212 3.457213 4.113393 18 C 4.319191 4.460918 3.901743 3.083101 2.959333 19 C 3.096148 3.666508 3.864348 3.376329 2.560822 20 O 4.624739 3.113873 3.316760 4.705075 5.603320 21 O 5.305551 5.603319 4.705075 3.316762 3.113874 22 H 3.348890 4.403195 4.817491 4.054607 2.489858 23 H 2.665762 2.489858 4.054607 4.817492 4.403195 11 12 13 14 15 11 H 0.000000 12 H 1.800939 0.000000 13 H 2.259128 2.900670 0.000000 14 H 2.900670 2.288718 1.800939 0.000000 15 C 4.194239 3.260214 3.796009 2.721281 0.000000 16 C 5.350767 4.643807 4.845784 4.043320 1.489229 17 O 5.653699 4.982421 5.653699 4.982422 2.360185 18 C 4.845785 4.043319 5.350767 4.643808 2.329823 19 C 3.796009 2.721280 4.194239 3.260216 1.408489 20 O 6.293023 5.698479 5.438156 4.723636 2.503497 21 O 5.438157 4.723635 6.293023 5.698480 3.538358 22 H 3.666957 2.231937 4.420570 3.340095 2.234822 23 H 4.420570 3.340094 3.666958 2.231939 1.092929 16 17 18 19 20 16 C 0.000000 17 O 1.408961 0.000000 18 C 2.279232 1.408961 0.000000 19 C 2.329823 2.360185 1.489229 0.000000 20 O 1.220568 2.234835 3.406995 3.538358 0.000000 21 O 3.406995 2.234835 1.220568 2.503497 4.439141 22 H 3.348735 3.343840 2.250540 1.092929 4.535513 23 H 2.250540 3.343840 3.348734 2.234822 2.931656 21 22 23 21 O 0.000000 22 H 2.931656 0.000000 23 H 4.535512 2.697880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303469 1.357259 0.296930 2 6 0 -0.846098 0.698621 1.436054 3 6 0 -0.846098 -0.698621 1.436054 4 6 0 -1.303470 -1.357259 0.296931 5 6 0 -2.401733 -0.761483 -0.515813 6 6 0 -2.401733 0.761483 -0.515813 7 1 0 -1.153386 2.444277 0.191687 8 1 0 -0.349000 1.254390 2.245624 9 1 0 -0.349001 -1.254390 2.245624 10 1 0 -1.153387 -2.444277 0.191687 11 1 0 -3.376311 -1.129564 -0.088202 12 1 0 -2.352543 -1.144359 -1.569775 13 1 0 -3.376311 1.129564 -0.088200 14 1 0 -2.352544 1.144359 -1.569775 15 6 0 0.277316 0.704244 -1.026174 16 6 0 1.466981 1.139616 -0.243261 17 8 0 2.154904 0.000000 0.218486 18 6 0 1.466981 -1.139616 -0.243261 19 6 0 0.277316 -0.704245 -1.026174 20 8 0 1.949484 2.219570 0.057863 21 8 0 1.949485 -2.219570 0.057863 22 1 0 -0.142231 -1.348940 -1.802603 23 1 0 -0.142231 1.348940 -1.802603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578008 0.8580963 0.6509526 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 468.6221354746 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) = -0.515048024865E-01 A.U. after 18 cycles Convg = 0.7747D-08 -V/T = 0.9996 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=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 0.000000025 -0.000000073 -0.000000076 2 6 -0.000000028 0.000000031 0.000000064 3 6 -0.000000021 -0.000000008 0.000000045 4 6 -0.000000039 0.000000024 -0.000000085 5 6 0.000000040 0.000000003 -0.000000009 6 6 0.000000019 0.000000008 0.000000004 7 1 0.000000009 -0.000000010 0.000000008 8 1 0.000000005 0.000000002 0.000000008 9 1 0.000000004 0.000000000 0.000000004 10 1 0.000000015 0.000000010 0.000000007 11 1 0.000000000 -0.000000004 -0.000000002 12 1 0.000000000 0.000000003 0.000000001 13 1 0.000000001 0.000000006 -0.000000004 14 1 -0.000000005 0.000000002 0.000000000 15 6 0.000000005 -0.000000065 -0.000000030 16 6 -0.000000029 -0.000000070 -0.000000002 17 8 -0.000000067 0.000000004 0.000000015 18 6 -0.000000003 0.000000075 0.000000008 19 6 0.000000092 0.000000074 0.000000068 20 8 -0.000000007 -0.000000010 -0.000000005 21 8 -0.000000013 0.000000001 -0.000000011 22 1 -0.000000013 -0.000000002 -0.000000009 23 1 0.000000010 0.000000001 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000092 RMS 0.000000033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000093 RMS 0.000000018 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. Eigenvalues --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38937 0.39522 0.40345 Eigenvalues --- 0.40585 0.44244 0.49745 0.53870 0.60800 Eigenvalues --- 0.67286 1.17462 1.183561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R18 D75 D73 1 0.57041 0.57041 -0.14524 0.13514 -0.13514 R5 R1 R7 D1 D29 1 0.12683 -0.12595 -0.12595 -0.11274 0.11274 RFO step: Lambda0=2.699923618D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R3 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R4 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R5 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R12 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R18 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 A1 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A2 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A3 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A4 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A5 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A6 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A12 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A13 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A14 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A15 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A18 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A19 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A20 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A21 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A22 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A27 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A28 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A29 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A32 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A33 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A34 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A35 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A36 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A37 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A38 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A39 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A40 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A41 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A42 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A43 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A44 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A45 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A46 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A47 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A48 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A49 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 D1 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D2 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D3 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D4 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D5 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D6 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D7 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D8 1.54484 0.00000 0.00000 0.00000 0.00000 1.54484 D9 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D10 2.96479 0.00000 0.00000 0.00000 0.00000 2.96480 D11 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D12 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D13 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D14 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D15 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D16 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D17 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D18 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D19 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D20 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D21 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D22 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D23 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D24 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D27 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D30 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D31 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D32 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D33 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D34 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D35 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D36 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D37 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D38 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D39 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D40 -0.80486 0.00000 0.00000 0.00000 0.00000 -0.80486 D41 -1.19446 0.00000 0.00000 0.00000 0.00000 -1.19446 D42 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D43 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D44 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D45 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D46 3.05064 0.00000 0.00000 0.00000 0.00000 3.05064 D47 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D48 3.05374 0.00000 0.00000 0.00000 0.00000 3.05374 D49 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D50 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D51 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D52 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D55 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D56 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.03090 0.00000 0.00000 0.00000 0.00000 -2.03091 D59 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D60 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D63 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D64 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D65 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D66 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D67 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.86265 0.00000 0.00000 0.00000 0.00000 -1.86265 D70 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D71 1.86265 0.00000 0.00000 0.00000 0.00000 1.86266 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D74 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D75 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D78 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D79 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D80 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D81 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D82 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D83 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D84 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D85 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12578 D86 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.356609D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3972 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1024 -DE/DX = 0.0 ! ! R11 R(4,19) 2.1624 -DE/DX = 0.0 ! ! R12 R(5,6) 1.523 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,12) 1.1224 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1261 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1224 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,23) 1.0929 -DE/DX = 0.0 ! ! R20 R(16,17) 1.409 -DE/DX = 0.0 ! ! R21 R(16,20) 1.2206 -DE/DX = 0.0 ! ! R22 R(17,18) 1.409 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4892 -DE/DX = 0.0 ! ! R24 R(18,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9215 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9727 -DE/DX = 0.0 ! ! A3 A(2,1,15) 96.7502 -DE/DX = 0.0 ! ! A4 A(6,1,7) 116.2572 -DE/DX = 0.0 ! ! A5 A(6,1,15) 94.8361 -DE/DX = 0.0 ! ! A6 A(7,1,15) 98.0385 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2163 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.7315 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.3283 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2163 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.3283 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.7315 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9215 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.9727 -DE/DX = 0.0 ! ! A15 A(3,4,19) 96.7502 -DE/DX = 0.0 ! ! A16 A(5,4,10) 116.2572 -DE/DX = 0.0 ! ! A17 A(5,4,19) 94.836 -DE/DX = 0.0 ! ! A18 A(10,4,19) 98.0385 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5599 -DE/DX = 0.0 ! ! A20 A(4,5,11) 107.456 -DE/DX = 0.0 ! ! A21 A(4,5,12) 110.0826 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.0782 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.9447 -DE/DX = 0.0 ! ! A24 A(11,5,12) 106.4387 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5599 -DE/DX = 0.0 ! ! A26 A(1,6,13) 107.456 -DE/DX = 0.0 ! ! A27 A(1,6,14) 110.0826 -DE/DX = 0.0 ! ! A28 A(5,6,13) 109.0782 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.9447 -DE/DX = 0.0 ! ! A30 A(13,6,14) 106.4387 -DE/DX = 0.0 ! ! A31 A(1,15,16) 100.0222 -DE/DX = 0.0 ! ! A32 A(1,15,19) 107.577 -DE/DX = 0.0 ! ! A33 A(1,15,23) 88.6201 -DE/DX = 0.0 ! ! A34 A(16,15,19) 106.9985 -DE/DX = 0.0 ! ! A35 A(16,15,23) 120.5096 -DE/DX = 0.0 ! ! A36 A(19,15,23) 126.1484 -DE/DX = 0.0 ! ! A37 A(15,16,17) 109.0179 -DE/DX = 0.0 ! ! A38 A(15,16,20) 134.7616 -DE/DX = 0.0 ! ! A39 A(17,16,20) 116.2183 -DE/DX = 0.0 ! ! A40 A(16,17,18) 107.9643 -DE/DX = 0.0 ! ! A41 A(17,18,19) 109.0179 -DE/DX = 0.0 ! ! A42 A(17,18,21) 116.2183 -DE/DX = 0.0 ! ! A43 A(19,18,21) 134.7616 -DE/DX = 0.0 ! ! A44 A(4,19,15) 107.577 -DE/DX = 0.0 ! ! A45 A(4,19,18) 100.0222 -DE/DX = 0.0 ! ! A46 A(4,19,22) 88.6201 -DE/DX = 0.0 ! ! A47 A(15,19,18) 106.9985 -DE/DX = 0.0 ! ! A48 A(15,19,22) 126.1484 -DE/DX = 0.0 ! ! A49 A(18,19,22) 120.5096 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6771 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -156.0385 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.2273 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 1.057 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -65.8822 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) 104.4022 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -32.212 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 88.513 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -155.9673 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 169.8702 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) -69.4048 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 46.1149 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) 68.4373 -DE/DX = 0.0 ! ! D14 D(15,1,6,13) -170.8378 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) -55.3181 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -54.0291 -DE/DX = 0.0 ! ! D17 D(2,1,15,19) 57.5262 -DE/DX = 0.0 ! ! D18 D(2,1,15,23) -174.789 -DE/DX = 0.0 ! ! D19 D(6,1,15,16) -174.9667 -DE/DX = 0.0 ! ! D20 D(6,1,15,19) -63.4114 -DE/DX = 0.0 ! ! D21 D(6,1,15,23) 64.2734 -DE/DX = 0.0 ! ! D22 D(7,1,15,16) 67.6245 -DE/DX = 0.0 ! ! D23 D(7,1,15,19) 179.1798 -DE/DX = 0.0 ! ! D24 D(7,1,15,23) -53.1354 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 170.325 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -170.325 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.6771 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 169.2273 -DE/DX = 0.0 ! ! D31 D(2,3,4,19) 65.8822 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 156.0385 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -1.0571 -DE/DX = 0.0 ! ! D34 D(9,3,4,19) -104.4022 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 32.2119 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -88.513 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 155.9672 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -169.8703 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 69.4048 -DE/DX = 0.0 ! ! D40 D(10,4,5,12) -46.1149 -DE/DX = 0.0 ! ! D41 D(19,4,5,6) -68.4373 -DE/DX = 0.0 ! ! D42 D(19,4,5,11) 170.8378 -DE/DX = 0.0 ! ! D43 D(19,4,5,12) 55.318 -DE/DX = 0.0 ! ! D44 D(3,4,19,15) -57.5262 -DE/DX = 0.0 ! ! D45 D(3,4,19,18) 54.0291 -DE/DX = 0.0 ! ! D46 D(3,4,19,22) 174.789 -DE/DX = 0.0 ! ! D47 D(5,4,19,15) 63.4113 -DE/DX = 0.0 ! ! D48 D(5,4,19,18) 174.9667 -DE/DX = 0.0 ! ! D49 D(5,4,19,22) -64.2734 -DE/DX = 0.0 ! ! D50 D(10,4,19,15) -179.1798 -DE/DX = 0.0 ! ! D51 D(10,4,19,18) -67.6245 -DE/DX = 0.0 ! ! D52 D(10,4,19,22) 53.1354 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,13) -119.8073 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) 123.8304 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) 119.8074 -DE/DX = 0.0 ! ! D57 D(11,5,6,13) 0.0001 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) -116.3623 -DE/DX = 0.0 ! ! D59 D(12,5,6,1) -123.8303 -DE/DX = 0.0 ! ! D60 D(12,5,6,13) 116.3624 -DE/DX = 0.0 ! ! D61 D(12,5,6,14) 0.0001 -DE/DX = 0.0 ! ! D62 D(1,15,16,17) 111.6816 -DE/DX = 0.0 ! ! D63 D(1,15,16,20) -68.9003 -DE/DX = 0.0 ! ! D64 D(19,15,16,17) -0.3244 -DE/DX = 0.0 ! ! D65 D(19,15,16,20) 179.0937 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -153.9738 -DE/DX = 0.0 ! ! D67 D(23,15,16,20) 25.4443 -DE/DX = 0.0 ! ! D68 D(1,15,19,4) 0.0 -DE/DX = 0.0 ! ! D69 D(1,15,19,18) -106.7222 -DE/DX = 0.0 ! ! D70 D(1,15,19,22) 101.5442 -DE/DX = 0.0 ! ! D71 D(16,15,19,4) 106.7222 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) 0.0 -DE/DX = 0.0 ! ! D73 D(16,15,19,22) -151.7335 -DE/DX = 0.0 ! ! D74 D(23,15,19,4) -101.5443 -DE/DX = 0.0 ! ! D75 D(23,15,19,18) 151.7335 -DE/DX = 0.0 ! ! D76 D(23,15,19,22) -0.0001 -DE/DX = 0.0 ! ! D77 D(15,16,17,18) 0.5275 -DE/DX = 0.0 ! ! D78 D(20,16,17,18) -179.0119 -DE/DX = 0.0 ! ! D79 D(16,17,18,19) -0.5275 -DE/DX = 0.0 ! ! D80 D(16,17,18,21) 179.0119 -DE/DX = 0.0 ! ! D81 D(17,18,19,4) -111.6816 -DE/DX = 0.0 ! ! D82 D(17,18,19,15) 0.3243 -DE/DX = 0.0 ! ! D83 D(17,18,19,22) 153.9739 -DE/DX = 0.0 ! ! D84 D(21,18,19,4) 68.9003 -DE/DX = 0.0 ! ! D85 D(21,18,19,15) -179.0938 -DE/DX = 0.0 ! ! D86 D(21,18,19,22) -25.4443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303673 -1.357394 0.296277 2 6 0 0.846505 -0.699155 1.435712 3 6 0 0.846469 0.698087 1.436186 4 6 0 1.303603 1.357123 0.297198 5 6 0 2.401724 0.761652 -0.515961 6 6 0 2.401764 -0.761314 -0.516477 7 1 0 1.153598 -2.444381 0.190694 8 1 0 0.349579 -1.255211 2.245190 9 1 0 0.349514 1.253569 2.246041 10 1 0 1.153471 2.444173 0.192351 11 1 0 3.376376 1.129614 -0.088414 12 1 0 2.352320 1.144883 -1.569784 13 1 0 3.376434 -1.129515 -0.089178 14 1 0 2.352381 -1.143834 -1.570559 15 6 0 -0.277386 -0.703973 -1.026300 16 6 0 -1.466887 -1.139641 -0.243303 17 8 0 -2.154751 -0.000200 0.218963 18 6 0 -1.466947 1.139590 -0.242531 19 6 0 -0.277423 0.704516 -1.025822 20 8 0 -1.949304 -2.219710 0.057548 21 8 0 -1.949421 2.219430 0.059052 22 1 0 0.141957 1.349486 -1.802114 23 1 0 0.142028 -1.348394 -1.803029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394459 1.397242 0.000000 4 C 2.714518 2.394459 1.393052 0.000000 5 C 2.521071 2.891658 2.496745 1.490531 0.000000 6 C 1.490531 2.496745 2.891658 2.521071 1.522966 7 H 1.102366 2.165685 3.394213 3.805953 3.512239 8 H 2.172326 1.100631 2.171811 3.395457 3.987855 9 H 3.395457 2.171811 1.100631 2.172326 3.475947 10 H 3.805953 3.394213 2.165685 1.102366 2.211498 11 H 3.260259 3.473844 2.985137 2.120576 1.126117 12 H 3.292907 3.834183 3.391617 2.151853 1.122430 13 H 2.120576 2.985137 3.473843 3.260258 2.169957 14 H 2.151853 3.391617 3.834183 3.292907 2.178414 15 C 2.162387 2.706410 3.048386 2.915354 3.096147 16 C 2.831002 2.892215 3.398462 3.768500 4.319191 17 O 3.716000 3.313089 3.313089 3.716000 4.677819 18 C 3.768499 3.398462 2.892216 2.831003 3.896693 19 C 2.915354 3.048386 2.706411 2.162388 2.727829 20 O 3.373787 3.468137 4.269723 4.840720 5.305551 21 O 4.840720 4.269723 3.468138 3.373788 4.624740 22 H 3.616632 3.895746 3.377461 2.399289 2.665761 23 H 2.399289 3.377461 3.895746 3.616633 3.348890 6 7 8 9 10 6 C 0.000000 7 H 2.211498 0.000000 8 H 3.475946 2.506298 0.000000 9 H 3.987855 4.306487 2.508779 0.000000 10 H 3.512239 4.888554 4.306487 2.506298 0.000000 11 H 2.169957 4.218066 4.504952 3.824518 2.597730 12 H 2.178414 4.173611 4.932084 4.310866 2.496100 13 H 1.126117 2.597730 3.824517 4.504951 4.218065 14 H 1.122430 2.496100 4.310866 4.932084 4.173612 15 C 2.727828 2.560821 3.376328 3.864348 3.666509 16 C 3.896693 2.959331 3.083100 3.901743 4.460919 17 O 4.677819 4.113392 3.457212 3.457213 4.113393 18 C 4.319191 4.460918 3.901743 3.083101 2.959333 19 C 3.096148 3.666508 3.864348 3.376329 2.560822 20 O 4.624739 3.113873 3.316760 4.705075 5.603320 21 O 5.305551 5.603319 4.705075 3.316762 3.113874 22 H 3.348890 4.403195 4.817491 4.054607 2.489858 23 H 2.665762 2.489858 4.054607 4.817492 4.403195 11 12 13 14 15 11 H 0.000000 12 H 1.800939 0.000000 13 H 2.259128 2.900670 0.000000 14 H 2.900670 2.288718 1.800939 0.000000 15 C 4.194239 3.260214 3.796009 2.721281 0.000000 16 C 5.350767 4.643807 4.845784 4.043320 1.489229 17 O 5.653699 4.982421 5.653699 4.982422 2.360185 18 C 4.845785 4.043319 5.350767 4.643808 2.329823 19 C 3.796009 2.721280 4.194239 3.260216 1.408489 20 O 6.293023 5.698479 5.438156 4.723636 2.503497 21 O 5.438157 4.723635 6.293023 5.698480 3.538358 22 H 3.666957 2.231937 4.420570 3.340095 2.234822 23 H 4.420570 3.340094 3.666958 2.231939 1.092929 16 17 18 19 20 16 C 0.000000 17 O 1.408961 0.000000 18 C 2.279232 1.408961 0.000000 19 C 2.329823 2.360185 1.489229 0.000000 20 O 1.220568 2.234835 3.406995 3.538358 0.000000 21 O 3.406995 2.234835 1.220568 2.503497 4.439141 22 H 3.348735 3.343840 2.250540 1.092929 4.535513 23 H 2.250540 3.343840 3.348734 2.234822 2.931656 21 22 23 21 O 0.000000 22 H 2.931656 0.000000 23 H 4.535512 2.697880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303469 1.357259 0.296930 2 6 0 -0.846098 0.698621 1.436054 3 6 0 -0.846098 -0.698621 1.436054 4 6 0 -1.303470 -1.357259 0.296931 5 6 0 -2.401733 -0.761483 -0.515813 6 6 0 -2.401733 0.761483 -0.515813 7 1 0 -1.153386 2.444277 0.191687 8 1 0 -0.349000 1.254390 2.245624 9 1 0 -0.349001 -1.254390 2.245624 10 1 0 -1.153387 -2.444277 0.191687 11 1 0 -3.376311 -1.129564 -0.088202 12 1 0 -2.352543 -1.144359 -1.569775 13 1 0 -3.376311 1.129564 -0.088200 14 1 0 -2.352544 1.144359 -1.569775 15 6 0 0.277316 0.704244 -1.026174 16 6 0 1.466981 1.139616 -0.243261 17 8 0 2.154904 0.000000 0.218486 18 6 0 1.466981 -1.139616 -0.243261 19 6 0 0.277316 -0.704245 -1.026174 20 8 0 1.949484 2.219570 0.057863 21 8 0 1.949485 -2.219570 0.057863 22 1 0 -0.142231 -1.348940 -1.802603 23 1 0 -0.142231 1.348940 -1.802603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578008 0.8580963 0.6509526 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083420 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140039 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140039 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 0.861276 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847285 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861276 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258664 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678884 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.206894 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265265 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265265 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826732 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826732 Mulliken atomic charges: 1 1 C -0.083420 2 C -0.150354 3 C -0.150354 4 C -0.083420 5 C -0.140039 6 C -0.140039 7 H 0.138724 8 H 0.152715 9 H 0.152715 10 H 0.138724 11 H 0.099378 12 H 0.090103 13 H 0.099378 14 H 0.090103 15 C -0.206894 16 C 0.321116 17 O -0.258664 18 C 0.321116 19 C -0.206894 20 O -0.265265 21 O -0.265265 22 H 0.173268 23 H 0.173268 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 2 C 0.002361 3 C 0.002361 4 C 0.055304 5 C 0.049443 6 C 0.049443 15 C -0.033626 16 C 0.321116 17 O -0.258664 18 C 0.321116 19 C -0.033626 20 O -0.265265 21 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066518 2 C -0.188996 3 C -0.188996 4 C -0.066517 5 C -0.041900 6 C -0.041900 7 H 0.098173 8 H 0.147450 9 H 0.147449 10 H 0.098173 11 H 0.050500 12 H 0.036084 13 H 0.050500 14 H 0.036084 15 C -0.150691 16 C 1.115000 17 O -0.809748 18 C 1.115001 19 C -0.150691 20 O -0.711024 21 O -0.711024 22 H 0.116794 23 H 0.116794 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031655 2 C -0.041546 3 C -0.041546 4 C 0.031656 5 C 0.044684 6 C 0.044684 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 -0.033896 16 C 1.115000 17 O -0.809748 18 C 1.115001 19 C -0.033897 20 O -0.711024 21 O -0.711024 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686221354746D+02 E-N=-7.403593551310D+02 KE=-1.462053807280D+02 Exact polarizability: 98.589 0.000 121.594 -0.849 0.000 82.627 Approx polarizability: 66.325 0.000 116.029 -0.815 0.000 72.225 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.3860 -1.5435 -1.3461 -0.3837 -0.0104 0.5221 Low frequencies --- 1.5165 62.4318 111.7386 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5149806 23.5738416 8.9854173 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 -- -806.3860 62.4318 111.7386 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5722 1.5333 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 2 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 3 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 4 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 5 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 6 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 7 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 8 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 9 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 10 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 11 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 12 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 13 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 14 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 15 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 16 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 17 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 19 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 20 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 21 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 22 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 23 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 4 5 6 A A A Frequencies -- 113.6032 166.3793 188.0488 Red. masses -- 7.1834 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 2 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 3 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 4 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 5 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 6 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 7 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 8 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 9 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 10 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 11 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 12 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 13 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 14 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 15 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 16 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 17 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 18 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 19 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 20 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 21 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 22 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 23 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 7 8 9 A A A Frequencies -- 221.7806 241.4431 340.3415 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 2 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 3 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 4 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 5 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 6 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 7 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 8 1 -0.24 0.00 0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 9 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 10 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 11 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 12 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 13 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 14 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 15 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 16 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 17 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 19 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 20 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 21 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 22 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 23 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 10 11 12 A A A Frequencies -- 392.2925 447.5280 492.3748 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 2 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 3 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 4 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 5 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 6 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 7 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 8 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 9 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 10 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 11 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 12 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 13 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 14 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 15 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 16 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 17 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 18 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 19 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 20 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 21 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 22 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 23 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 13 14 15 A A A Frequencies -- 549.6575 583.1999 600.5821 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 2 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 3 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 4 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 5 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 6 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 7 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 8 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 9 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 10 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 11 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 12 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 13 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 14 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 15 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 16 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 17 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 18 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 19 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 20 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 21 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 22 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 23 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8534 698.3406 732.3191 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3980 5.9369 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 2 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 3 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 4 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 5 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 6 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 7 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 8 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 9 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 10 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 11 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 12 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 13 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 14 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 15 6 0.05 -0.03 -0.11 0.11 0.03 0.04 -0.22 0.17 0.11 16 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 17 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 18 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 19 6 0.05 0.03 -0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 20 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 21 8 0.05 0.06 -0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 22 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 23 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 19 20 21 A A A Frequencies -- 773.3498 800.3255 801.8203 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2953 0.9289 62.5589 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 3 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 4 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 6 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 7 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 8 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 9 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 10 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 11 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 12 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 13 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 14 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 15 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 16 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 20 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 23 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 22 23 24 A A A Frequencies -- 879.6768 895.8290 974.0039 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7497 0.1912 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 2 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 3 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 4 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 5 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 6 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 7 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 8 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 9 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 10 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 11 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 0.12 0.03 0.14 12 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 13 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 14 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 15 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 16 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 19 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.02 -0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 23 1 -0.02 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 25 26 27 A A A Frequencies -- 980.7586 982.9024 995.1548 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 2 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 3 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 4 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 5 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 6 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 -0.04 0.08 7 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 8 1 -0.19 0.01 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 9 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 10 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 11 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 12 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 13 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 14 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 15 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 16 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 19 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 20 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 23 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 28 29 30 A A A Frequencies -- 1058.7375 1060.3997 1071.3763 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3207 7.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 2 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 3 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 4 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 5 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 6 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 7 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 8 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 9 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 10 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 11 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.00 -0.15 12 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 13 1 0.08 -0.17 0.08 0.11 -0.08 0.20 0.09 0.00 0.15 14 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 15 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 16 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 17 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 18 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 19 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 20 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 21 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 22 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 23 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 31 32 33 A A A Frequencies -- 1094.0642 1099.5464 1099.6983 Red. masses -- 1.5995 2.3310 1.7799 Frc consts -- 1.1280 1.6604 1.2682 IR Inten -- 5.1847 7.7830 13.9640 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 4 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 5 6 -0.03 -0.03 -0.02 0.01 0.02 0.00 0.10 -0.01 0.02 6 6 -0.03 0.03 -0.02 0.01 -0.02 0.00 -0.10 -0.01 -0.02 7 1 -0.03 0.03 0.16 -0.03 0.00 -0.05 -0.05 0.11 0.16 8 1 0.02 -0.03 0.01 0.00 0.01 -0.01 0.14 -0.34 0.19 9 1 0.02 0.03 0.01 0.00 -0.01 -0.01 -0.14 -0.34 -0.19 10 1 -0.03 -0.03 0.16 -0.03 0.00 -0.05 0.05 0.11 -0.16 11 1 0.05 -0.19 0.01 -0.01 0.03 -0.03 0.23 -0.18 0.22 12 1 -0.06 0.05 -0.05 -0.01 0.03 -0.01 0.08 -0.25 0.10 13 1 0.05 0.19 0.01 -0.01 -0.03 -0.03 -0.23 -0.18 -0.22 14 1 -0.06 -0.05 -0.05 -0.01 -0.03 -0.01 -0.08 -0.25 -0.10 15 6 0.11 -0.03 0.06 -0.12 -0.01 -0.10 0.04 -0.02 -0.01 16 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 17 8 -0.03 0.00 -0.02 0.16 0.00 0.10 0.00 0.06 0.00 18 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 19 6 0.11 0.03 0.06 -0.12 0.01 -0.10 -0.04 -0.02 0.01 20 8 -0.02 -0.05 -0.02 0.04 0.06 0.02 0.00 -0.02 0.00 21 8 -0.02 0.05 -0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 22 1 -0.27 0.55 -0.16 -0.43 0.42 -0.28 0.01 0.12 -0.14 23 1 -0.27 -0.55 -0.16 -0.43 -0.42 -0.28 -0.01 0.12 0.14 34 35 36 A A A Frequencies -- 1165.4637 1170.7369 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 2 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 3 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 4 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 5 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 6 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 7 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 8 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 9 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 10 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 11 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 12 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 13 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 14 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 15 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 23 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 37 38 39 A A A Frequencies -- 1201.5384 1204.1035 1208.9263 Red. masses -- 1.4137 1.1495 3.0678 Frc consts -- 1.2025 0.9819 2.6417 IR Inten -- 1.1213 33.1030 234.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 2 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 4 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 5 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 6 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 7 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 -0.18 0.00 -0.31 8 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 9 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 10 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 11 1 -0.13 0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 12 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 13 1 -0.13 -0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 14 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 15 6 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 16 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 17 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 18 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 19 6 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 22 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 23 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 40 41 42 A A A Frequencies -- 1240.4244 1306.5490 1335.6765 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9641 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 2 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 3 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 4 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 5 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 6 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 7 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 8 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 9 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 10 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 11 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 12 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 13 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 14 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 15 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 19 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 20 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 22 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 23 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 43 44 45 A A A Frequencies -- 1391.4345 1391.4889 1403.8565 Red. masses -- 1.1131 8.0481 1.4331 Frc consts -- 1.2697 9.1813 1.6641 IR Inten -- 2.6337 207.6053 10.5642 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 2 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 3 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 4 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 5 6 -0.03 -0.05 -0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 6 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 7 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 8 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 9 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 10 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 11 1 0.07 0.25 0.41 -0.02 -0.08 -0.14 0.11 0.17 0.42 12 1 0.44 0.24 -0.08 -0.15 -0.06 0.02 0.48 0.12 -0.03 13 1 -0.07 0.25 -0.41 -0.02 0.08 -0.14 0.11 -0.17 0.42 14 1 -0.44 0.24 0.08 -0.15 0.06 0.02 0.48 -0.12 -0.03 15 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 17 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 19 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 22 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 23 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2404 1441.4027 1480.0431 Red. masses -- 2.1025 2.3167 5.6590 Frc consts -- 2.4566 2.8359 7.3036 IR Inten -- 1.5203 3.1193 98.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 2 6 0.00 0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 3 6 0.00 -0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 4 6 0.03 -0.05 0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 5 6 -0.03 0.21 -0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 6 6 -0.03 -0.21 -0.02 0.14 0.11 0.11 0.05 0.00 0.02 7 1 0.18 0.04 0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 8 1 0.00 0.07 -0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 9 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 10 1 0.18 -0.04 0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 11 1 0.05 -0.34 -0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 12 1 -0.21 -0.37 0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 13 1 0.05 0.34 -0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 14 1 -0.21 0.37 0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 23 1 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 49 50 51 A A A Frequencies -- 1544.9558 1672.4981 1695.3799 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8013 13.5529 18.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 0.21 -0.13 0.34 2 6 0.05 0.24 0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 3 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 4 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 -0.21 -0.13 -0.34 5 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 6 6 0.06 0.03 0.06 -0.03 0.01 -0.01 -0.07 -0.01 -0.06 7 1 0.19 0.05 0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 8 1 0.13 -0.15 0.32 -0.02 0.02 0.06 -0.04 -0.30 0.00 9 1 0.13 0.15 0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 10 1 0.19 -0.05 0.34 0.04 0.10 0.12 0.11 -0.15 0.08 11 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 12 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 13 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 14 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 15 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 -0.02 0.01 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 0.02 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 23 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3514 2175.7811 2985.5539 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7938 199.7996 0.5080 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 7 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 15 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 16 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 19 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 20 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 21 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 22 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 23 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0719 3078.3855 3079.2750 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3387 2.0285 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 0.00 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 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 6 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 12 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 13 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 14 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4635 3165.4309 3179.5151 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6862 10.5005 46.0262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 2 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 3 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 4 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 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 0.09 0.68 -0.07 0.09 0.67 -0.07 0.02 0.16 -0.02 8 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 0.31 0.35 0.51 9 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 10 1 -0.09 0.68 0.07 0.09 -0.67 -0.07 -0.02 0.16 0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8853 3220.1755 3226.9860 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8727 52.8120 86.2490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 9 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 10 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 0.27 0.42 0.50 23 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.42 0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.838712103.191832772.46198 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340052D-68 -68.468454 -157.654442 Total V=0 0.421684D+17 16.624987 38.280447 Vib (Bot) 0.351649D-82 -82.453890 -189.857098 Vib (Bot) 1 0.330670D+01 0.519395 1.195951 Vib (Bot) 2 0.183227D+01 0.262990 0.605557 Vib (Bot) 3 0.180147D+01 0.255626 0.588601 Vib (Bot) 4 0.121266D+01 0.083740 0.192817 Vib (Bot) 5 0.106505D+01 0.027371 0.063024 Vib (Bot) 6 0.891222D+00 -0.050014 -0.115162 Vib (Bot) 7 0.811585D+00 -0.090666 -0.208766 Vib (Bot) 8 0.545467D+00 -0.263232 -0.606113 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383956D+00 -0.415719 -0.957229 Vib (Bot) 11 0.336049D+00 -0.473597 -1.090498 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253151 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436065D+03 2.639551 6.077791 Vib (V=0) 1 0.384429D+01 0.584816 1.346589 Vib (V=0) 2 0.239927D+01 0.380079 0.875164 Vib (V=0) 3 0.236957D+01 0.374669 0.862708 Vib (V=0) 4 0.181170D+01 0.258085 0.594264 Vib (V=0) 5 0.167658D+01 0.224424 0.516755 Vib (V=0) 6 0.152190D+01 0.182386 0.419958 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000025 -0.000000073 -0.000000076 2 6 -0.000000028 0.000000031 0.000000064 3 6 -0.000000021 -0.000000008 0.000000045 4 6 -0.000000039 0.000000024 -0.000000085 5 6 0.000000040 0.000000003 -0.000000009 6 6 0.000000019 0.000000008 0.000000004 7 1 0.000000009 -0.000000010 0.000000008 8 1 0.000000005 0.000000002 0.000000008 9 1 0.000000004 0.000000000 0.000000004 10 1 0.000000015 0.000000010 0.000000007 11 1 0.000000000 -0.000000004 -0.000000002 12 1 0.000000000 0.000000003 0.000000001 13 1 0.000000001 0.000000006 -0.000000004 14 1 -0.000000005 0.000000002 0.000000000 15 6 0.000000005 -0.000000065 -0.000000030 16 6 -0.000000029 -0.000000070 -0.000000002 17 8 -0.000000067 0.000000004 0.000000015 18 6 -0.000000003 0.000000075 0.000000008 19 6 0.000000092 0.000000074 0.000000068 20 8 -0.000000007 -0.000000010 -0.000000005 21 8 -0.000000013 0.000000001 -0.000000011 22 1 -0.000000013 -0.000000002 -0.000000009 23 1 0.000000010 0.000000001 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000092 RMS 0.000000033 1|1|UNPC-CH-LAPTOP-09|Freq|RAM1|ZDO|C10H10O3|NM607|14-Dec-2009|0||# op t=(calcall,ts,noeigen) am1 geom=connectivity||endo transition state op t2 AM1||0,1|C,1.3036734514,-1.3573943106,0.2962771518|C,0.8465053191,- 0.6991545401,1.4357121565|C,0.8464690206,0.698087232,1.4361859134|C,1. 3036028804,1.357123356,0.2971975945|C,2.4017235899,0.7616515269,-0.515 9613079|C,2.401763607,-0.761314126,-0.5164772347|H,1.1535979536,-2.444 3808529,0.1906939838|H,0.3495788541,-1.2552107904,2.2451902812|H,0.349 5137461,1.2535685511,2.2460410094|H,1.1534705004,2.4441733529,0.192351 3691|H,3.3763755236,1.1296135495,-0.0884135992|H,2.3523200359,1.144883 1322,-1.5697836725|H,3.3764344455,-1.1295145766,-0.0891779585|H,2.3523 811038,-1.1438343035,-1.570559019|C,-0.2773856014,-0.7039731969,-1.026 2995044|C,-1.4668873147,-1.1396411573,-0.243303319|O,-2.1547508523,-0. 0002000537,0.2189625712|C,-1.4669474535,1.1395903444,-0.2425309986|C,- 0.2774228943,0.7045158664,-1.0258223629|O,-1.9493037831,-2.2197103908, 0.0575479502|O,-1.9494207399,2.2194300253,0.0590523125|H,0.1419570055, 1.3494855706,-1.8021140747|H,0.1420275723,-1.3483943483,-1.8030287222| |Version=IA32W-G09RevA.02|State=1-A|HF=-0.0515048|RMSD=7.747e-009|RMSF =3.257e-008|ZeroPoint=0.184999|Thermal=0.1951881|Dipole=2.3042366,0.00 03174,-0.7588988|DipoleDeriv=0.1009518,-0.1429284,-0.0725356,-0.087779 2,-0.033244,-0.0184903,-0.4889696,0.1660743,-0.2672608,-0.3853444,0.19 45788,-0.0621171,0.4529744,-0.1776494,0.2243557,0.2152996,0.0314856,-0 .0039934,-0.3853105,-0.1945475,-0.0622373,-0.4531309,-0.1775102,-0.224 4763,0.2149943,-0.0315916,-0.0041665,0.1009402,0.142984,-0.0724392,0.0 881175,-0.0331322,0.0186451,-0.4889005,-0.1659418,-0.2673602,-0.044448 7,-0.0393599,0.0407368,-0.0253985,-0.0717975,0.034255,0.0139979,-0.004 154,-0.0094538,-0.0444521,0.0393337,0.0407652,0.0253902,-0.0717739,-0. 0342952,0.0140151,0.0041125,-0.0094742,0.0413416,0.0194921,0.0247603,- 0.0516972,0.197136,-0.0003036,0.0249889,0.0193993,0.0560413,0.1489797, 0.0159603,-0.0126976,0.0082883,0.0977786,-0.0839918,0.0280221,-0.07651 16,0.1955903,0.1489809,-0.015949,-0.0127127,-0.0083046,0.0976685,0.083 9246,0.0280124,0.0764466,0.195699,0.0413398,-0.019517,0.0247469,0.0516 722,0.1971506,0.0004006,0.0250249,-0.0193023,0.0560283,0.0637021,0.005 1758,0.0144217,0.0443699,0.053619,-0.0046499,0.0336652,0.0208932,0.034 1788,0.0316935,0.0105421,-0.01832,0.0117651,0.030816,-0.015271,-0.0040 439,-0.009321,0.0457436,0.0637047,-0.005185,0.014418,-0.0443921,0.0536 274,0.0046639,0.0336362,-0.0208783,0.0341677,0.0316947,-0.0105296,-0.0 18328,-0.0117623,0.0307982,0.0152599,-0.0040524,0.0093107,0.0457604,-0 .2214409,-0.1027707,0.0483817,-0.5624552,-0.2168448,-0.3465398,0.41837 68,-0.1813203,-0.0137864,1.1650306,0.0885098,-0.0093209,0.3653063,1.91 94546,0.1210615,-0.6103837,-0.0251691,0.2605157,-0.6014875,-0.0000236, 0.1412691,-0.0000651,-1.5208927,-0.0004081,0.2621594,-0.0004045,-0.306 8635,1.165056,-0.0885434,-0.0093735,-0.3649322,1.9194951,-0.1199372,-0 .6106336,0.0262616,0.2604508,-0.2214779,0.1027382,0.0484318,0.5621715, -0.217167,0.3464046,0.4187483,0.1812045,-0.0134289,-0.641236,-0.330196 9,0.040827,-0.3965063,-1.1783524,-0.0338583,0.2381464,0.1913275,-0.313 4833,-0.6412745,0.3301974,0.041049,0.3963732,-1.1782071,0.0332743,0.23 84253,-0.1919011,-0.3135904,0.0415503,0.0419073,-0.0648072,0.0123159,0 .1395351,-0.1019941,-0.0002314,-0.0709404,0.1692975,0.0415531,-0.04186 86,-0.0648409,-0.0123209,0.139415,0.1019703,-0.0002437,0.07092,0.16941 46|Polar=98.5893008,-0.0008906,121.5942532,0.8460907,0.0132212,82.6271 587|HyperPolar=-797.9329491,0.0737091,82.0657495,0.0226665,-291.729103 2,0.057146,-15.8627905,-107.9048475,-0.0128984,-2.0424888|PG=C01 [X(C1 0H10O3)]|NImag=1||0.36665980,0.04619351,0.68353043,-0.31116372,0.15684 342,0.48749944,-0.11703625,0.06323856,0.09933698,0.28126253,0.09504669 ,-0.16119381,-0.05545479,0.02409275,0.75921465,0.15060695,-0.17086224, -0.28964829,-0.24214368,-0.00206053,0.64527635,-0.00015247,0.01788271, -0.01346619,-0.07634746,0.02682356,0.01631083,0.28126498,-0.01444860,- 0.06693599,-0.13223991,-0.02681863,-0.38395978,0.06191315,-0.02395337, 0.75920932,0.02043004,-0.03980994,0.03974480,0.01629586,-0.06210723,-0 .09654028,-0.24216007,0.00212521,0.64527919,-0.01537496,0.00089226,-0. 02893391,-0.00015228,0.01443817,0.02043774,-0.11702801,-0.09514644,0.1 5053352,0.36666462,-0.00087298,-0.00887083,0.00464114,-0.01787009,-0.0 6705279,0.03973858,-0.06330360,-0.16135561,0.17095709,-0.04599902,0.68 373830,-0.02893430,-0.00459086,-0.08523545,-0.01348517,0.13216676,0.03 986140,0.09929120,0.05554701,-0.28949481,-0.31118668,-0.15672651,0.487 28714,0.00054087,-0.02799657,0.01146828,-0.00023444,-0.00631661,-0.003 48248,-0.01580725,0.00871841,0.02290357,-0.17768833,0.06952276,0.10757 793,0.54454967,-0.01915420,-0.03219648,0.01507568,-0.00087565,-0.00392 069,-0.00213589,-0.00629984,0.01370269,0.00252223,0.06761300,-0.106164 80,-0.04630902,-0.01547788,0.56410985,0.00520025,0.02150791,0.00610339 ,0.00086205,-0.00682371,-0.00582136,0.03637514,0.00504467,-0.03935084, 0.09510676,-0.05211518,-0.12414651,-0.04230124,0.00374352,0.55900686,- 0.17768125,-0.06959942,0.10752833,-0.01580715,-0.00873547,0.02289779,- 0.00023482,0.00631916,-0.00347831,0.00053840,0.02799048,0.01148804,-0. 06726468,0.00075206,-0.00017546,0.54454806,-0.06768119,-0.10623868,0.0 4632671,0.00627364,0.01370767,-0.00248505,0.00087526,-0.00392639,0.002 13699,0.01915237,-0.03216919,-0.01510103,-0.00074280,-0.24104021,0.000 42255,0.01550550,0.56411653,0.09505816,0.05213223,-0.12407964,0.036379 67,-0.00500680,-0.03935594,0.00086228,0.00682504,-0.00581528,0.0052143 6,-0.02153359,0.00607858,-0.00017595,-0.00053789,-0.07079996,-0.042290 55,-0.00374225,0.55900180,-0.03836088,-0.03642507,-0.00062390,0.004181 43,0.00750967,0.00286912,0.00412594,0.00126324,0.00188586,0.00041426,0 .00080360,0.00072639,-0.00226692,0.00039811,0.00225041,-0.00574175,-0. 02450926,0.00518622,0.04427444,-0.03799475,-0.30337364,-0.02952083,0.0 0102342,-0.02035514,-0.01116034,-0.00093728,-0.00127742,-0.00101332,-0 .00107833,0.00007395,-0.00122646,-0.00063707,-0.00002643,0.00055470,-0 .01080038,-0.01760597,0.00454995,0.04489426,0.34726383,-0.00053622,-0. 02378664,-0.03739558,0.00117279,-0.03100187,-0.00659905,0.00435340,-0. 00020657,-0.00237143,0.00076913,0.00045128,0.00075899,0.00133291,0.001 19084,-0.00046289,0.00612673,0.01474229,0.00237730,-0.00693447,0.03309 651,0.04893685,-0.00126452,-0.00171627,0.02068475,-0.09563137,-0.06872 958,0.08679576,0.00419562,-0.00069630,0.00241580,0.00496458,-0.0001424 6,0.00501461,-0.00059632,0.00026707,-0.00038852,0.00271601,-0.00130308 ,0.00325717,-0.00112303,0.00051499,-0.00083795,0.09103110,0.00571179,0 .00767750,-0.00983082,-0.06390408,-0.10691156,0.10181232,-0.01458509,- 0.02863027,0.02370227,-0.00000040,-0.00346079,-0.00100646,0.00005381,- 0.00006795,-0.00005088,0.00026373,-0.00087436,-0.00166808,0.00044849,0 .00017685,-0.00029675,0.07118961,0.13249874,0.02106877,0.00706459,-0.0 2549267,0.08908919,0.09917017,-0.18969982,0.00270585,0.01004615,0.0001 5033,0.00285528,-0.00074498,0.00279014,-0.00033468,0.00000409,-0.00013 371,0.00114770,-0.00220109,-0.00046531,-0.00051703,-0.00015394,-0.0007 2239,-0.11357035,-0.11345913,0.21501821,0.00496458,0.00013949,0.005014 65,0.00419482,0.00069637,0.00241751,-0.09563825,0.06867127,0.08684763, -0.00126432,0.00170178,0.02068539,0.00271596,0.00130106,0.00325797,-0. 00059630,-0.00026684,-0.00038870,-0.00028902,0.00011473,-0.00017758,-0 .00100736,-0.00003363,-0.00082643,0.09103848,-0.00000110,-0.00346197,0 .00100248,0.01458495,-0.02860658,-0.02372165,0.06384422,-0.10676841,-0 .10175157,-0.00572654,0.00767540,0.00985438,-0.00026432,-0.00087693,0. 00166797,-0.00005362,-0.00006800,0.00005090,0.00002612,-0.00014478,-0. 00072074,0.00003417,-0.00048315,-0.00009879,-0.07111471,0.13233749,0.0 0285524,0.00074089,0.00279133,0.00271627,-0.01006551,0.00012743,0.0891 3765,-0.09910930,-0.18983610,0.02106526,-0.00704100,-0.02549078,0.0011 4741,0.00220087,-0.00046269,-0.00033472,-0.00000406,-0.00013367,-0.000 15488,0.00004842,0.00008765,-0.00082641,0.00009834,0.00010406,-0.11362 448,0.11339716,0.21517207,0.00041425,-0.00080408,0.00072578,0.00412596 ,-0.00126423,0.00188496,0.00418187,-0.00751034,0.00286345,-0.03836478, 0.03643935,-0.00060076,-0.00574359,0.02450635,0.00520308,-0.00226693,- 0.00039975,0.00225018,-0.00030834,0.00026744,-0.00023743,-0.00028901,- 0.00002603,-0.00015489,-0.00112298,-0.00044820,-0.00051734,0.04427911, 0.00107782,0.00007344,0.00122603,0.00093461,-0.00127827,0.00101416,-0. 00102294,-0.02038417,0.01115115,0.03800897,-0.30340579,0.02934045,0.01 079684,-0.01759104,-0.00456322,0.00063605,-0.00002524,-0.00055429,-0.0 0026730,0.00000008,-0.00017754,-0.00011462,-0.00014525,-0.00004858,-0. 00051449,0.00017649,0.00015452,-0.04490541,0.34730389,0.00076989,-0.00 045170,0.00075951,0.00435402,0.00020754,-0.00237060,0.00117047,0.03099 258,-0.00657047,-0.00051170,0.02360627,-0.03735957,0.00613483,-0.01475 552,0.00236421,0.00133341,-0.00119047,-0.00046408,-0.00023762,0.000177 67,-0.00020975,-0.00017770,0.00072057,0.00008810,-0.00083831,0.0002973 2,-0.00072208,-0.00696320,-0.03289460,0.04889211,0.00017836,0.00046562 ,0.00110952,0.00020807,-0.00150006,-0.00095828,0.00001754,0.00236085,- 0.00139196,-0.03797663,-0.00035881,0.00413368,-0.21245483,-0.06670865, -0.07970539,-0.00272571,-0.01099648,-0.00333752,0.00006780,0.00004953, -0.00006446,-0.00004632,0.00001696,-0.00000892,0.00051597,0.00001909,0 .00022171,-0.00026437,0.00031539,0.00007164,0.25969765,0.00080634,-0.0 0213260,-0.00093110,0.00008448,0.00077480,0.00061588,0.00042894,-0.001 10918,0.00034636,0.00644943,0.00571602,0.00029471,-0.06337474,-0.05994 240,-0.02814602,-0.02554823,-0.02599760,-0.01139084,-0.00065211,-0.000 04005,-0.00002992,-0.00002104,-0.00001803,-0.00001697,-0.00032848,0.00 005045,-0.00014711,0.00019184,-0.00018646,-0.00013488,0.07684527,0.080 91688,-0.00009368,-0.00003097,-0.00086622,-0.00003849,0.00065931,0.000 59171,0.00066076,-0.00121692,0.00007770,0.01245782,0.00149003,0.004896 69,-0.07775732,-0.02907613,-0.07338802,-0.00249073,-0.00359447,0.00349 793,0.00003840,-0.00008505,0.00006467,0.00006601,-0.00002836,0.0000292 6,-0.00045673,0.00006485,-0.00018930,0.00011174,-0.00007465,-0.0000340 9,0.09164496,0.03577979,0.08351119,-0.00035373,-0.00007919,-0.00050813 ,0.00004407,0.00062569,0.00027799,-0.00175700,0.00098509,0.00201275,-0 .00446657,-0.00262925,0.02567935,-0.03769687,0.00433805,-0.01313436,0. 00450696,-0.00016068,0.00076197,-0.00001682,-0.00002257,-0.00000685,0. 00005078,-0.00000320,0.00002885,-0.00040134,-0.00033083,0.00029196,-0. 00005009,0.00010152,0.00012477,-0.00575819,0.00398228,-0.02573796,0.04 831129,0.00036575,-0.00209532,0.00003212,0.00005101,-0.00044705,-0.000 32942,0.00165591,0.00031924,-0.00098245,-0.00007543,0.00580503,-0.0073 5932,0.00444429,-0.06638851,0.07481889,0.00207268,-0.02439854,0.027572 02,-0.00022086,-0.00017028,0.00028017,-0.00008634,-0.00000169,-0.00004 129,0.00014395,0.00016623,-0.00010949,0.00026120,-0.00008831,-0.000497 49,-0.00124187,0.00544294,-0.00409839,-0.00689072,0.08503019,0.0000453 1,-0.00026927,0.00027966,-0.00008085,-0.00040375,-0.00013892,0.0010766 3,-0.00075769,-0.00108717,0.01208686,0.00131469,-0.02696942,-0.0114090 2,0.07593470,-0.25010966,-0.00052293,0.01101065,-0.00345345,-0.0000775 9,0.00000099,0.00003594,-0.00002970,0.00000704,-0.00001348,0.00031007, 0.00018484,-0.00010581,0.00022875,-0.00031623,-0.00026919,-0.01131816, 0.00321128,-0.01975283,0.00952740,-0.08950412,0.30070461,-0.03797632,0 .00035371,0.00413390,0.00001768,-0.00235985,-0.00139354,0.00020800,0.0 0150068,-0.00095723,0.00017843,-0.00046625,0.00110916,-0.00272763,0.01 099995,-0.00333067,-0.21246151,0.06675460,-0.07966179,-0.00026434,-0.0 0031544,0.00007142,0.00051595,-0.00001921,0.00022168,-0.00004632,-0.00 001696,-0.00000893,0.00006777,-0.00004948,-0.00006449,0.00083766,-0.00 055416,0.00009937,-0.00007423,-0.00001096,0.00019855,0.25970554,-0.006 46016,0.00571690,-0.00029394,-0.00042933,-0.00110992,-0.00034724,-0.00 008449,0.00077574,-0.00061581,-0.00080615,-0.00213331,0.00093030,0.025 55112,-0.02600581,0.01137071,0.06341937,-0.05997435,0.02815098,-0.0001 9192,-0.00018663,0.00013478,0.00032881,0.00005041,0.00014728,0.0000209 9,-0.00001807,0.00001694,0.00065209,-0.00004010,0.00002985,0.00055422, -0.00165122,-0.00000227,-0.00018779,-0.00202607,-0.00006710,-0.0768979 3,0.08095729,0.01245348,-0.00148881,0.00489550,0.00066041,0.00121615,0 .00007829,-0.00003851,-0.00065919,0.00059084,-0.00009423,0.00003010,-0 .00086557,-0.00247361,0.00357436,0.00350807,-0.07771602,0.02908119,-0. 07334941,0.00011161,0.00007455,-0.00003395,-0.00045650,-0.00006472,-0. 00018924,0.00006602,0.00002833,0.00002929,0.00003884,0.00008498,0.0000 6475,0.00009974,0.00000065,0.00075397,0.00006108,-0.00018476,0.0000482 2,0.09159492,-0.03577678,0.08346289,-0.00446675,0.00261132,0.02568076, -0.00175686,-0.00098656,0.00201203,0.00004411,-0.00062586,0.00027755,- 0.00035371,0.00007962,-0.00050807,0.00450706,0.00016169,0.00076353,-0. 03769639,-0.00432759,-0.01313319,-0.00005007,-0.00010160,0.00012467,-0 .00040135,0.00033061,0.00029218,0.00005077,0.00000319,0.00002885,-0.00 001684,0.00002258,-0.00000682,-0.00007424,0.00018785,0.00006120,0.0004 9838,-0.00016597,0.00005451,-0.00575801,-0.00396543,-0.02574086,0.0483 1053,0.00006669,0.00580106,0.00738287,-0.00165675,0.00031792,0.0009835 1,-0.00005093,-0.00044758,0.00032923,-0.00036569,-0.00209550,-0.000033 76,-0.00207078,-0.02437248,-0.02758616,-0.00443499,-0.06628693,-0.0746 9506,-0.00026135,-0.00008888,0.00049762,-0.00014419,0.00016629,0.00010 969,0.00008636,-0.00000171,0.00004130,0.00022093,-0.00017008,-0.000280 31,0.00001093,-0.00202623,0.00018336,0.00016604,-0.00150758,-0.0003553 9,0.00124895,0.00544219,0.00411411,0.00688225,0.08490974,0.01208699,-0 .00129186,-0.02696528,0.00107547,0.00075870,-0.00108598,-0.00008090,0. 00040353,-0.00013842,0.00004504,0.00026766,0.00027982,-0.00052375,-0.0 1102484,-0.00347960,-0.01140785,-0.07581077,-0.25021175,0.00022855,0.0 0031636,-0.00026863,0.00030998,-0.00018464,-0.00010586,-0.00002965,-0. 00000703,-0.00001346,-0.00007744,-0.00000114,0.00003575,0.00019856,0.0 0006570,0.00004839,0.00005460,0.00035387,0.00073758,-0.01131714,-0.003 19480,-0.01975225,0.00952714,0.08935844,0.30082582,0.02936888,-0.00316 298,0.07256677,0.01017595,-0.05352457,-0.04085870,0.00921521,0.0452075 3,-0.02661766,0.01612942,-0.00598319,0.03976388,-0.00525274,-0.0006635 0,-0.00243631,-0.02444345,0.00200198,-0.00740596,-0.00483500,0.0033511 3,-0.00430929,-0.00239329,0.00021443,-0.00147081,-0.00210900,-0.000088 74,-0.00062188,-0.00093177,-0.00097058,-0.00100306,-0.00043140,0.00015 065,0.00021367,0.00028939,-0.00004245,-0.00019285,-0.00197395,-0.00158 207,0.00164653,-0.00078665,0.00025803,-0.00030157,0.38696858,-0.042947 89,-0.01288870,-0.09042879,-0.01676353,0.07579643,0.04864093,-0.018009 63,-0.07517608,0.04101764,-0.04336123,-0.00447380,-0.08952164,0.007926 04,0.00061384,0.00441775,0.00976358,0.00067972,0.00400636,0.00749294,- 0.00558821,0.00641720,0.00319946,-0.00060411,0.00194288,0.00269915,0.0 0059966,0.00200307,0.00178037,0.00162174,0.00171878,0.00122328,-0.0004 2405,-0.00088067,-0.00072737,0.00006717,0.00030420,0.00092016,0.000472 72,-0.00077054,-0.00036212,0.00011246,0.00029096,0.01246835,0.71157990 ,0.02472125,0.00125846,0.04823394,0.00584610,-0.04929998,-0.04358505,0 .00575426,0.03999826,-0.02691628,0.01838045,-0.00511787,0.04213003,-0. 00432445,-0.00075091,-0.00221262,-0.00940545,-0.00011482,-0.00154588,- 0.00309768,0.00347508,-0.00246903,-0.00177948,0.00019657,-0.00124920,- 0.00141408,-0.00012431,-0.00073055,-0.00157872,-0.00093358,-0.00139059 ,-0.00062633,0.00029491,0.00044086,0.00024157,0.00006762,-0.00016742,- 0.00047077,-0.00021774,0.00051320,0.00135479,0.00004337,-0.00000228,-0 .27898052,0.17202449,0.38845781,-0.01703294,0.00292145,-0.01074534,-0. 00102826,0.00218661,-0.00072502,0.00008924,-0.00056982,0.00109908,0.00 128575,-0.00022893,0.00434018,-0.00051481,-0.00021613,-0.00040322,0.00 043919,-0.00053357,0.00085419,0.00072421,0.00088726,0.00042455,0.00047 711,0.00036500,-0.00038336,0.00067494,-0.00037897,-0.00073627,-0.00019 937,-0.00044992,-0.00026958,-0.00015656,0.00003594,0.00009721,-0.00003 800,-0.00001688,0.00004005,0.00006906,0.00040559,-0.00043937,-0.000340 57,0.00008887,0.00003584,-0.18127468,-0.04617373,0.08954363,0.56800162 ,-0.00143942,0.00239982,0.00397710,0.00207385,-0.00501835,-0.00208441, 0.00136843,0.00312575,-0.00226825,0.00008062,-0.00181164,0.00280194,-0 .00024753,-0.00003347,0.00012254,0.00023347,-0.00089991,0.00005642,0.0 0195697,0.00097020,0.00030207,0.00047835,0.00105380,-0.00033184,-0.000 81996,-0.00011705,-0.00049085,-0.00031875,-0.00023545,-0.00003799,0.00 000936,-0.00020812,-0.00010613,0.00003027,-0.00007009,0.00002845,0.000 00164,0.00020526,-0.00009029,-0.00001656,0.00011350,0.00006573,-0.0527 0313,-0.06844188,0.03073263,0.33770736,1.18838912,-0.00303211,-0.00266 776,-0.00329256,-0.00127367,0.00770574,0.00607119,-0.00292383,-0.01010 135,0.00463984,-0.00684641,-0.00006969,-0.01478114,0.00147757,0.000322 94,0.00090874,-0.00072037,0.00067378,-0.00057215,-0.00065748,-0.000583 59,-0.00011382,-0.00038327,-0.00015883,0.00012585,-0.00033875,0.000233 03,0.00063297,0.00047492,0.00042440,0.00042632,0.00028773,-0.00007969, -0.00024920,-0.00011181,0.00001737,0.00002265,-0.00016232,-0.00039385, 0.00023962,-0.00007460,0.00001430,-0.00012168,0.07868759,0.00904657,-0 .12916479,-0.25946502,-0.20649852,0.34200935,0.00087242,0.00016416,0.0 0159536,0.00008088,-0.00110026,-0.00109385,0.00008083,0.00110094,-0.00 109312,0.00087229,-0.00016525,0.00159498,-0.00016500,0.00000449,-0.000 05237,-0.00016503,-0.00000446,-0.00005240,-0.00003878,-0.00010234,0.00 005153,-0.00017330,-0.00012144,0.00012874,-0.00017334,0.00012136,0.000 12882,-0.00003880,0.00010231,0.00005161,-0.00000300,0.00002692,-0.0000 1524,0.00010744,0.00005771,-0.00004943,-0.00000300,-0.00002692,-0.0000 1525,0.00010744,-0.00005767,-0.00004947,-0.04758813,0.02928182,0.04387 241,-0.16221874,0.11029163,0.07297845,0.38735677,-0.00245761,0.0008701 9,-0.00502833,0.00004342,0.00129465,-0.00022913,-0.00004312,0.00129356 ,0.00023085,0.00245673,0.00086713,0.00502802,-0.00064300,-0.00008660,- 0.00054077,0.00064292,-0.00008693,0.00054069,-0.00022366,-0.00017266,0 .00016897,-0.00060059,-0.00035689,0.00008598,0.00060028,-0.00035684,-0 .00008616,0.00022374,-0.00017244,-0.00016903,-0.00014350,0.00019179,0. 00018134,0.00003283,0.00000374,-0.00005043,0.00014349,0.00019188,-0.00 018123,-0.00003282,0.00000368,0.00005039,0.03079282,-0.00680174,-0.016 02699,0.09519567,-0.14526141,-0.06275699,0.00007261,0.56166184,0.00128 629,0.00033116,0.00143383,-0.00053707,-0.00145956,-0.00132854,-0.00053 718,0.00146131,-0.00132740,0.00128797,-0.00033147,0.00143701,0.0001149 6,-0.00000085,0.00002176,0.00011540,0.00000079,0.00002213,-0.00012133, 0.00013180,-0.00008952,0.00047387,-0.00007106,-0.00008525,0.00047427,0 .00007090,-0.00008526,-0.00012117,-0.00013187,-0.00008972,0.00000510,- 0.00004789,0.00003696,-0.00000609,-0.00002406,0.00006121,0.00000520,0. 00004800,0.00003687,-0.00000611,0.00002402,0.00006126,0.04230308,-0.01 419757,-0.01283968,0.07350041,-0.07582628,-0.09855895,-0.22777392,0.00 011828,0.19484518,0.00128575,0.00022615,0.00434050,0.00008928,0.000568 91,0.00109935,-0.00102803,-0.00218591,-0.00072661,-0.01703282,-0.00291 518,-0.01074709,0.00043918,0.00053306,0.00085456,-0.00051484,0.0002163 7,-0.00040307,-0.00019941,0.00045010,-0.00026928,0.00067488,0.00037951 ,-0.00073604,0.00047716,-0.00036478,-0.00038363,0.00072436,-0.00088757 ,0.00042396,0.00006908,-0.00040530,-0.00043965,-0.00034057,-0.00008891 ,0.00003578,-0.00015656,-0.00003600,0.00009718,-0.00003799,0.00001685, 0.00004007,-0.02098035,0.04283557,0.01423031,0.04006446,-0.02638414,-0 .02985952,-0.16220791,-0.09524634,0.07343188,0.56803708,-0.00007583,-0 .00180979,-0.00279293,-0.00136661,0.00311733,0.00226728,-0.00207278,-0 .00501475,0.00207686,0.00144046,0.00240062,-0.00397380,-0.00023291,-0. 00089940,-0.00005659,0.00024650,-0.00003314,-0.00012320,0.00031843,-0. 00023515,0.00003752,0.00082024,-0.00011716,0.00049030,-0.00047812,0.00 105342,0.00033245,-0.00195653,0.00096986,-0.00030131,-0.00000154,0.000 20491,0.00009025,0.00001659,0.00011355,-0.00006557,-0.00000955,-0.0002 0825,0.00010616,-0.00003019,-0.00007006,-0.00002851,0.04364847,-0.0577 0503,-0.02741092,0.02641474,-0.15690799,-0.02042205,-0.11034197,-0.145 36620,0.07579845,-0.33756402,1.18807330,-0.00684648,0.00007813,-0.0147 8301,-0.00292528,0.01010017,0.00464823,-0.00127468,-0.00771332,0.00606 738,-0.00303125,0.00267146,-0.00329344,-0.00072050,-0.00067404,-0.0005 7264,0.00147776,-0.00032350,0.00090844,0.00047516,-0.00042482,0.000426 06,-0.00033818,-0.00023356,0.00063315,-0.00038360,0.00015944,0.0001261 9,-0.00065884,0.00058429,-0.00011363,-0.00016234,0.00039382,0.00023995 ,-0.00007459,-0.00001414,-0.00012174,0.00028773,0.00007974,-0.00024908 ,-0.00011183,-0.00001744,0.00002262,0.02582083,-0.04321153,0.00489698, -0.02984270,0.02030418,0.01471996,0.07290038,0.06272912,-0.09846505,-0 .25970476,0.20705829,0.34228965,0.01612683,0.00595731,0.03976318,0.009 21660,-0.04518499,-0.02664612,0.01017227,0.05354876,-0.04081977,0.0293 6631,0.00311593,0.07256393,-0.02444280,-0.00199827,-0.00740708,-0.0052 5236,0.00066485,-0.00243562,-0.00093173,0.00097112,-0.00100231,-0.0021 0886,0.00008902,-0.00062171,-0.00239310,-0.00021353,-0.00147085,-0.004 83441,-0.00334815,-0.00431120,-0.00197398,0.00158082,0.00164756,-0.000 78666,-0.00025787,-0.00030173,-0.00043133,-0.00015080,0.00021352,0.000 28935,0.00004259,-0.00019281,-0.08289576,0.04888773,-0.01785501,-0.020 97578,-0.04366400,0.02578895,-0.04758496,-0.03082364,0.04228147,-0.181 27989,0.05264383,0.07872376,0.38697016,0.04334991,-0.00453539,0.089492 16,0.01801011,-0.07512255,-0.04105174,0.01675615,0.07579959,-0.0485620 9,0.04293321,-0.01294674,0.09039097,-0.00975851,0.00068175,-0.00400523 ,-0.00792342,0.00061595,-0.00441597,-0.00177944,0.00162223,-0.00171679 ,-0.00269833,0.00060080,-0.00200220,-0.00319834,-0.00060284,-0.0019425 1,-0.00749077,-0.00558204,-0.00641950,-0.00091997,0.00047208,0.0007706 0,0.00036116,0.00011270,-0.00029090,-0.00122285,-0.00042452,0.00088009 ,0.00072722,0.00006746,-0.00030405,-0.04886022,-0.37477578,-0.05876400 ,-0.04284324,-0.05775742,0.04317043,-0.02931370,-0.00682538,0.01420388 ,0.04610704,-0.06840975,-0.00900124,-0.01229617,0.71181184,0.01840959, 0.00508719,0.04219416,0.00576854,-0.04003061,-0.02697122,0.00585490,0. 04938118,-0.04358445,0.02475029,-0.00129868,0.04829420,-0.00941206,0.0 0011584,-0.00154852,-0.00432986,0.00075260,-0.00221511,-0.00157998,0.0 0093554,-0.00139112,-0.00141591,0.00012514,-0.00073182,-0.00178164,-0. 00019622,-0.00125065,-0.00310256,-0.00347734,-0.00247572,-0.00047141,0 .00021769,0.00051386,0.00135504,-0.00004322,-0.00000251,-0.00062715,-0 .00029553,0.00044126,0.00024207,-0.00006745,-0.00016767,-0.01789125,0. 05857311,-0.09445103,0.01419984,0.02736921,0.00494478,0.04385171,0.016 03340,-0.01281920,0.08957651,-0.03068674,-0.12919173,-0.27897987,-0.17 181999,0.38822470,0.00032034,-0.00091585,0.00065801,-0.00064296,-0.000 00139,-0.00007238,-0.00033069,-0.00057578,0.00013444,-0.00011375,0.000 01260,-0.00109640,0.00006421,0.00000854,0.00004741,-0.00016887,0.00007 035,-0.00014739,0.00049740,-0.00019352,0.00003908,-0.00014459,-0.00012 402,0.00028824,-0.00007731,0.00009441,0.00024035,-0.00001212,0.0001715 2,0.00001106,0.00003670,0.00003610,0.00000125,0.00004571,0.00003404,-0 .00003118,-0.00000500,-0.00009450,0.00005945,0.00008855,-0.00004205,-0 .00005322,-0.01738646,-0.03701213,0.02063995,-0.21476466,-0.33731682,0 .09962229,0.01829797,0.00069114,-0.00438822,-0.00177198,0.00179964,0.0 0336276,-0.00287219,0.00062955,0.00389651,0.21868495,0.00124443,-0.001 58015,-0.00141370,-0.00180809,0.00303196,0.00112513,-0.00104258,-0.002 33755,0.00136162,-0.00062211,0.00049350,-0.00274194,0.00027450,0.00005 070,0.00003586,-0.00026533,0.00059128,-0.00012864,-0.00101621,-0.00089 646,-0.00013745,-0.00027471,-0.00062665,0.00031678,0.00029641,0.000112 96,0.00035153,0.00012142,0.00021110,0.00002448,0.00003727,0.00011081,0 .00002600,0.00001636,0.00005620,-0.00003108,-0.00002045,-0.00018826,0. 00010675,0.00006695,-0.00009183,-0.00005690,-0.02535755,-0.02705559,0. 01551995,-0.35768010,-0.77859818,0.22430413,-0.00264309,-0.13183082,0. 00130610,0.01857532,0.01528027,-0.01341665,-0.00179557,0.00462161,0.00 403266,0.37350221,0.92929808,0.00024232,0.00060958,0.00150739,0.000157 24,-0.00216278,-0.00143242,0.00051992,0.00197906,-0.00099963,0.0009375 0,0.00000945,0.00269996,-0.00028010,-0.00004433,-0.00010963,0.00009253 ,-0.00019440,0.00007203,0.00027872,0.00026859,-0.00018332,0.00040928,0 .00037102,-0.00010947,0.00003940,-0.00006647,-0.00021093,-0.00002114,- 0.00012256,-0.00001546,-0.00004918,-0.00002117,0.00002784,-0.00000694, -0.00003063,0.00000661,0.00001594,0.00008686,-0.00002155,-0.00002682,0 .00000745,0.00004114,0.02084037,0.02694181,0.00247973,0.09976396,0.210 45538,-0.11673026,-0.00480598,-0.00220993,0.01397201,0.00364936,-0.000 55623,0.00171978,0.00120910,-0.00303085,-0.00295260,-0.12135417,-0.231 35151,0.09966579,-0.00011378,-0.00001189,-0.00109655,-0.00033078,0.000 57579,0.00013490,-0.00064306,0.00000125,-0.00007232,0.00032036,0.00091 550,0.00065856,-0.00016888,-0.00007029,-0.00014744,0.00006422,-0.00000 857,0.00004741,-0.00001211,-0.00017154,0.00001095,-0.00007729,-0.00009 458,0.00024031,-0.00014461,0.00012385,0.00028834,0.00049734,0.00019356 ,0.00003920,-0.00000501,0.00009447,0.00005952,0.00008855,0.00004209,-0 .00005319,0.00003670,-0.00003610,0.00000123,0.00004571,-0.00003402,-0. 00003121,-0.00287225,-0.00063259,0.00389629,-0.00177091,-0.00180281,0. 00336083,0.01829786,-0.00068026,-0.00438861,-0.21480120,0.33727885,0.0 9986273,-0.01738976,0.03699865,0.02066586,0.00080082,-0.00100119,-0.00 087702,0.21872424,0.00062144,0.00049168,0.00274039,0.00104233,-0.00233 521,-0.00136252,0.00180779,0.00303135,-0.00112211,-0.00124450,-0.00158 071,0.00141164,0.00026523,0.00059107,0.00012899,-0.00027431,0.00005068 ,-0.00003575,-0.00012141,0.00021102,-0.00002433,-0.00029645,0.00011313 ,-0.00035130,0.00027446,-0.00062616,-0.00031712,0.00101609,-0.00089631 ,0.00013696,0.00002045,-0.00018813,-0.00010686,-0.00006692,-0.00009186 ,0.00005680,-0.00003724,0.00011081,-0.00002595,-0.00001636,0.00005616, 0.00003112,0.00179434,0.00462236,-0.00402733,-0.01857868,0.01526972,0. 01342600,0.00265427,-0.13183124,-0.00140515,0.35764201,-0.77826659,-0. 22474728,0.02534394,-0.02702353,-0.01553887,0.00100230,-0.00906642,-0. 00102838,-0.37345723,0.92894472,0.00093793,-0.00001089,0.00270181,0.00 052073,-0.00197994,-0.00100190,0.00015835,0.00216581,-0.00143171,0.000 24151,-0.00061166,0.00150793,0.00009270,0.00019476,0.00007225,-0.00028 029,0.00004442,-0.00010963,-0.00002123,0.00012271,-0.00001540,0.000039 19,0.00006669,-0.00021112,0.00040949,-0.00037135,-0.00010994,0.0002794 3,-0.00026906,-0.00018340,0.00001596,-0.00008697,-0.00002168,-0.000026 87,-0.00000754,0.00004118,-0.00004921,0.00002123,0.00002784,-0.0000069 5,0.00003067,0.00000665,0.00121015,0.00303605,-0.00295328,0.00363674,0 .00056561,0.00172926,-0.00480429,0.00211086,0.01397256,0.10001747,-0.2 1089854,-0.11702525,0.02085899,-0.02696072,0.00245092,-0.00087639,0.00 102229,-0.00015738,-0.12161951,0.23190724,0.09997981,-0.00401313,-0.00 001361,-0.00967268,-0.00208988,0.00865021,0.00429009,-0.00253789,-0.00 849136,0.00533363,-0.00690395,0.00033388,-0.01839468,-0.00078262,0.000 59839,-0.00102423,0.00098982,0.00001640,0.00058473,0.00019357,-0.00022 766,0.00023872,0.00025853,-0.00011383,0.00030817,0.00037145,0.00003713 ,0.00024875,-0.00004143,-0.00005852,-0.00034045,0.00011416,-0.00001977 ,-0.00003128,-0.00211109,-0.00004117,0.00042356,0.00012759,-0.00000218 ,-0.00009841,-0.00009122,-0.00001081,0.00003943,0.00918712,-0.01327041 ,0.00521673,0.00067739,0.00206571,0.00288615,-0.00285695,-0.00206546,0 .00129946,-0.01218440,-0.00843257,0.02027954,-0.06517564,-0.05083950,0 .08579331,0.00002594,-0.00054887,-0.00036333,-0.00057460,0.00006089,-0 .00037206,0.08853875,-0.00137212,-0.00053491,-0.00285264,-0.00058518,0 .00235741,0.00111505,-0.00062327,-0.00229717,0.00139143,-0.00041368,0. 00128926,-0.00203214,0.00049857,-0.00008725,0.00023546,0.00028817,-0.0 0005055,0.00018367,0.00017341,-0.00010047,0.00014267,0.00006661,-0.000 07619,0.00013264,0.00007536,0.00003651,0.00006056,-0.00038319,-0.00005 515,-0.00063647,-0.00001944,0.00005115,0.00000285,0.00043252,0.0001728 6,0.00006861,0.00003796,-0.00000764,-0.00005243,-0.00001027,-0.0000042 6,0.00001063,-0.01036043,-0.02876919,0.02163062,0.00118167,-0.00386432 ,0.00014379,0.00295586,0.00138361,-0.00106902,-0.00029105,0.00769847,- 0.00423394,-0.06347091,-0.13364397,0.12248386,-0.00085826,-0.00011217, 0.00037736,0.00092029,-0.00147490,0.00028510,0.07206499,0.15794410,-0. 00331784,-0.00012679,-0.00766867,-0.00159144,0.00771071,0.00405518,-0. 00215991,-0.00816778,0.00486678,-0.01224932,0.00028199,-0.02272064,0.0 0016870,0.00040264,0.00023001,0.00077654,-0.00002817,0.00038220,0.0001 2575,-0.00007859,0.00013516,0.00032272,-0.00003952,0.00011313,0.000415 36,0.00000707,0.00015735,-0.00015296,-0.00049383,-0.00049727,0.0002059 0,-0.00014334,-0.00016012,-0.00073295,0.00005022,0.00016162,0.00009928 ,0.00004499,-0.00006917,-0.00007063,-0.00003414,0.00009269,0.00414861, -0.00531732,0.00587345,0.00334538,-0.00140229,0.00043650,0.00132699,0. 00082794,-0.00010978,0.01212548,0.00765437,-0.01331444,0.09483965,0.13 608638,-0.17317162,-0.00085569,-0.00044319,0.00017214,-0.00012385,-0.0 0018635,0.00055484,-0.09537526,-0.13699666,0.20105957,-0.00690398,-0.0 0032184,-0.01839505,-0.00253837,0.00848774,0.00533947,-0.00208947,-0.0 0865336,0.00428429,-0.00401321,0.00001999,-0.00967282,0.00098984,-0.00 001674,0.00058473,-0.00078256,-0.00059773,-0.00102461,-0.00004145,0.00 005875,-0.00034044,0.00037146,-0.00003728,0.00024873,0.00025853,0.0001 1364,0.00030825,0.00019357,0.00022751,0.00023888,0.00012759,0.00000225 ,-0.00009841,-0.00009122,0.00001078,0.00003944,0.00011416,0.00001980,- 0.00003126,-0.00211106,0.00004076,0.00042359,-0.06518149,0.05078477,0. 08583411,-0.01218485,0.00841777,0.02028504,-0.00285690,0.00206436,0.00 130080,0.00067756,-0.00206743,0.00288476,0.00918587,0.01326889,0.00522 687,-0.00057455,-0.00006059,-0.00037209,0.00002586,0.00054913,-0.00036 294,-0.00112080,-0.00030724,-0.00127004,0.08854618,0.00042155,0.001288 07,0.00204746,0.00062472,-0.00230129,-0.00139601,0.00058603,0.00236297 ,-0.00111597,0.00137418,-0.00053686,0.00285697,-0.00028864,-0.00005046 ,-0.00018393,-0.00049872,-0.00008687,-0.00023573,0.00038329,-0.0000559 0,0.00063675,-0.00007563,0.00003655,-0.00006063,-0.00006681,-0.0000761 2,-0.00013275,-0.00017348,-0.00010042,-0.00014282,-0.00003802,-0.00000 765,0.00005246,0.00001031,-0.00000428,-0.00001069,0.00001931,0.0000510 6,-0.00000271,-0.00043214,0.00017292,-0.00006858,0.06341007,-0.1334626 4,-0.12245245,0.00028179,0.00770123,0.00424925,-0.00295698,0.00138340, 0.00107010,-0.00118369,-0.00386534,-0.00014655,0.01035961,-0.02875689, -0.02165383,-0.00092016,-0.00147489,-0.00028650,0.00085885,-0.00011214 ,-0.00037757,0.00030804,0.00014474,0.00039149,-0.07200384,0.15775076,- 0.01224903,-0.00026635,-0.02271948,-0.00215991,0.00816281,0.00487138,- 0.00159065,-0.00771195,0.00404920,-0.00331691,0.00013145,-0.00766665,0 .00077634,0.00002792,0.00038209,0.00016838,-0.00040285,0.00022958,-0.0 0015272,0.00049412,-0.00049650,0.00041531,-0.00000713,0.00015730,0.000 32267,0.00003940,0.00011307,0.00012562,0.00007844,0.00013512,0.0000992 5,-0.00004494,-0.00006916,-0.00007063,0.00003407,0.00009270,0.00020590 ,0.00014350,-0.00016003,-0.00073324,-0.00005025,0.00016154,0.09488974, -0.13605452,-0.17334702,0.01212608,-0.00763949,-0.01331677,0.00132503, -0.00082686,-0.00010961,0.00334450,0.00139955,0.00043735,0.00415535,0. 00529407,0.00586237,-0.00012449,0.00018497,0.00055478,-0.00085513,0.00 044296,0.00017219,-0.00126981,-0.00039106,-0.00057855,-0.09543120,0.13 696231,0.20124547||-0.00000003,0.00000007,0.00000008,0.00000003,-0.000 00003,-0.00000006,0.00000002,0.,-0.00000005,0.00000004,-0.00000002,0.0 0000008,-0.00000004,0.,0.,-0.00000002,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,-0.00000002,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.00000007,0 .00000003,0.00000003,0.00000007,0.,0.00000007,0.,-0.00000002,0.,-0.000 00007,0.,-0.00000009,-0.00000007,-0.00000007,0.,0.00000001,0.,0.000000 01,0.,0.00000001,0.00000001,0.,0.,0.,0.,0.|||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 16.1 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 18 20:33:52 2009.