Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34731/Gau-4648.inp -scrdir=/home/scan-user-1/run/34731/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 4649. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 16-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4898976.cx1/rwf --------------------------------------------------------- # opt=(calcall,ts) freq rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=4,14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-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 O -2.15556 0.00003 0.21813 C -0.27738 -0.70422 -1.02562 C -0.27735 0.7042 -1.02562 H 0.14218 -1.34903 -1.80194 H 0.14224 1.34897 -1.80195 C -1.4673 1.13961 -0.24323 O -1.94985 2.2195 0.05789 C -1.46735 -1.13958 -0.24323 O -1.94995 -2.21944 0.05791 C 0.84654 0.69855 1.43596 C 0.84658 -0.69868 1.43592 C 1.30396 -1.35733 0.29691 C 2.40193 -0.76145 -0.51616 C 2.40193 0.7615 -0.51608 C 1.30391 1.35729 0.29699 H 1.15421 -2.44441 0.19186 H 0.34964 -1.25443 2.24558 H 3.37666 -1.12953 -0.08892 H 2.35236 -1.14424 -1.57012 H 2.35243 1.14441 -1.57 H 3.37663 1.12955 -0.08874 H 1.15411 2.44436 0.192 H 0.34957 1.25424 2.24565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.409 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4084 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1625 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4892 calculate D2E/DX2 analytically ! ! R9 R(3,15) 2.1625 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.2205 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3972 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.393 calculate D2E/DX2 analytically ! ! R14 R(10,23) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.393 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4905 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.1024 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5229 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.1261 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.1224 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4905 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1224 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.1024 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 107.9605 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 126.1552 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 106.9992 calculate D2E/DX2 analytically ! ! A4 A(3,2,12) 107.578 calculate D2E/DX2 analytically ! ! A5 A(4,2,8) 120.4949 calculate D2E/DX2 analytically ! ! A6 A(4,2,12) 88.5967 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 100.0626 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 126.1543 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 106.9995 calculate D2E/DX2 analytically ! ! A10 A(2,3,15) 107.5794 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 120.4956 calculate D2E/DX2 analytically ! ! A12 A(5,3,15) 88.5988 calculate D2E/DX2 analytically ! ! A13 A(6,3,15) 100.0585 calculate D2E/DX2 analytically ! ! A14 A(1,6,3) 109.019 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 116.2119 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 134.767 calculate D2E/DX2 analytically ! ! A17 A(1,8,2) 109.0191 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 116.2118 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 134.7669 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 118.2207 calculate D2E/DX2 analytically ! ! A21 A(11,10,23) 120.3256 calculate D2E/DX2 analytically ! ! A22 A(15,10,23) 120.7318 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 118.2207 calculate D2E/DX2 analytically ! ! A24 A(10,11,17) 120.3257 calculate D2E/DX2 analytically ! ! A25 A(12,11,17) 120.7318 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 96.7287 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 94.8371 calculate D2E/DX2 analytically ! ! A28 A(2,12,16) 98.0601 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.9259 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 119.9739 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 116.2515 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 113.5622 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 107.4564 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.0808 calculate D2E/DX2 analytically ! ! A35 A(14,13,18) 109.0775 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 109.9434 calculate D2E/DX2 analytically ! ! A37 A(18,13,19) 106.4399 calculate D2E/DX2 analytically ! ! A38 A(13,14,15) 113.5621 calculate D2E/DX2 analytically ! ! A39 A(13,14,20) 109.9435 calculate D2E/DX2 analytically ! ! A40 A(13,14,21) 109.0776 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 110.081 calculate D2E/DX2 analytically ! ! A42 A(15,14,21) 107.4562 calculate D2E/DX2 analytically ! ! A43 A(20,14,21) 106.4398 calculate D2E/DX2 analytically ! ! A44 A(3,15,10) 96.7298 calculate D2E/DX2 analytically ! ! A45 A(3,15,14) 94.8369 calculate D2E/DX2 analytically ! ! A46 A(3,15,22) 98.0595 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 119.9254 calculate D2E/DX2 analytically ! ! A48 A(10,15,22) 119.9739 calculate D2E/DX2 analytically ! ! A49 A(14,15,22) 116.2518 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -0.5173 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) 179.0277 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 0.5174 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) -179.0278 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) -0.0003 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 151.7143 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,15) -101.5211 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,5) -151.7145 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,15) 106.7647 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,5) 101.517 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,6) -106.7684 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,15) -0.0038 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,1) -0.3183 calculate D2E/DX2 analytically ! ! D15 D(3,2,8,9) 179.1071 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,1) -153.9567 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,9) 25.4687 calculate D2E/DX2 analytically ! ! D18 D(12,2,8,1) 111.7052 calculate D2E/DX2 analytically ! ! D19 D(12,2,8,9) -68.8695 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,11) 57.5336 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,13) -63.405 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,16) 179.1882 calculate D2E/DX2 analytically ! ! D23 D(4,2,12,11) -174.7831 calculate D2E/DX2 analytically ! ! D24 D(4,2,12,13) 64.2783 calculate D2E/DX2 analytically ! ! D25 D(4,2,12,16) -53.1285 calculate D2E/DX2 analytically ! ! D26 D(8,2,12,11) -54.0394 calculate D2E/DX2 analytically ! ! D27 D(8,2,12,13) -174.978 calculate D2E/DX2 analytically ! ! D28 D(8,2,12,16) 67.6151 calculate D2E/DX2 analytically ! ! D29 D(2,3,6,1) 0.318 calculate D2E/DX2 analytically ! ! D30 D(2,3,6,7) -179.107 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,1) 153.9563 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,7) -25.4687 calculate D2E/DX2 analytically ! ! D33 D(15,3,6,1) -111.7053 calculate D2E/DX2 analytically ! ! D34 D(15,3,6,7) 68.8696 calculate D2E/DX2 analytically ! ! D35 D(2,3,15,10) -57.527 calculate D2E/DX2 analytically ! ! D36 D(2,3,15,14) 63.4113 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,22) -179.1817 calculate D2E/DX2 analytically ! ! D38 D(5,3,15,10) 174.7895 calculate D2E/DX2 analytically ! ! D39 D(5,3,15,14) -64.2722 calculate D2E/DX2 analytically ! ! D40 D(5,3,15,22) 53.1348 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,10) 54.0451 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,14) 174.9833 calculate D2E/DX2 analytically ! ! D43 D(6,3,15,22) -67.6097 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) -0.0007 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) -170.3389 calculate D2E/DX2 analytically ! ! D46 D(23,10,11,12) 170.3369 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,17) -0.0013 calculate D2E/DX2 analytically ! ! D48 D(11,10,15,3) 65.8919 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) -33.657 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,22) 169.2494 calculate D2E/DX2 analytically ! ! D51 D(23,10,15,3) -104.4049 calculate D2E/DX2 analytically ! ! D52 D(23,10,15,14) 156.0463 calculate D2E/DX2 analytically ! ! D53 D(23,10,15,22) -1.0474 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,2) -65.8923 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 33.6563 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,16) -169.2499 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,2) 104.405 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -156.0464 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,16) 1.0475 calculate D2E/DX2 analytically ! ! D60 D(2,12,13,14) 68.4363 calculate D2E/DX2 analytically ! ! D61 D(2,12,13,18) -170.838 calculate D2E/DX2 analytically ! ! D62 D(2,12,13,19) -55.3176 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) -32.1892 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,18) 88.5365 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,19) -155.9431 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,14) 169.8931 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,18) -69.3811 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,19) 46.1392 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,15) -0.0033 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,20) -123.8322 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,21) 119.8053 calculate D2E/DX2 analytically ! ! D72 D(18,13,14,15) -119.8121 calculate D2E/DX2 analytically ! ! D73 D(18,13,14,20) 116.359 calculate D2E/DX2 analytically ! ! D74 D(18,13,14,21) -0.0035 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) 123.8254 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) -0.0035 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,21) -116.366 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,3) -68.4324 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 32.1941 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,22) -169.8885 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,3) 55.3217 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,10) 155.9482 calculate D2E/DX2 analytically ! ! D83 D(20,14,15,22) -46.1344 calculate D2E/DX2 analytically ! ! D84 D(21,14,15,3) 170.8419 calculate D2E/DX2 analytically ! ! D85 D(21,14,15,10) -88.5315 calculate D2E/DX2 analytically ! ! D86 D(21,14,15,22) 69.3858 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.155557 0.000034 0.218135 2 6 0 -0.277381 -0.704224 -1.025621 3 6 0 -0.277351 0.704197 -1.025625 4 1 0 0.142176 -1.349030 -1.801941 5 1 0 0.142242 1.348968 -1.801954 6 6 0 -1.467299 1.139610 -0.243230 7 8 0 -1.949848 2.219501 0.057895 8 6 0 -1.467352 -1.139577 -0.243225 9 8 0 -1.949950 -2.219444 0.057907 10 6 0 0.846544 0.698554 1.435960 11 6 0 0.846576 -0.698679 1.435920 12 6 0 1.303956 -1.357327 0.296910 13 6 0 2.401935 -0.761447 -0.516159 14 6 0 2.401933 0.761502 -0.516075 15 6 0 1.303908 1.357287 0.296995 16 1 0 1.154210 -2.444405 0.191856 17 1 0 0.349642 -1.254431 2.245584 18 1 0 3.376663 -1.129534 -0.088918 19 1 0 2.352364 -1.144237 -1.570123 20 1 0 2.352426 1.144409 -1.570000 21 1 0 3.376634 1.129547 -0.088736 22 1 0 1.154109 2.444363 0.191996 23 1 0 0.349566 1.254236 2.245646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360181 0.000000 3 C 2.360178 1.408421 0.000000 4 H 3.343689 1.092921 2.234818 0.000000 5 H 3.343690 2.234810 1.092921 2.697998 0.000000 6 C 1.408968 2.329756 1.489195 3.348630 2.250350 7 O 2.234733 3.538265 2.503479 4.535413 2.931502 8 C 1.408968 1.489197 2.329754 2.250344 3.348624 9 O 2.234732 2.503480 3.538263 2.931492 4.535407 10 C 3.314158 3.048012 2.706026 3.895220 3.376858 11 C 3.314212 2.706011 3.048028 3.376815 3.895225 12 C 3.717104 2.162466 2.915392 2.398953 3.616468 13 C 4.678650 2.727922 3.096165 2.665520 3.348632 14 C 4.678634 3.096242 2.727909 3.348775 2.665484 15 C 3.717022 2.915410 2.162459 3.616532 2.398984 16 H 4.114673 2.561237 3.666786 2.489836 4.403299 17 H 3.458360 3.375895 3.863955 4.053942 4.816977 18 H 5.654703 3.796095 4.194259 3.666678 4.420288 19 H 4.982828 2.721333 3.260152 2.231729 3.339829 20 H 4.982864 3.260318 2.721371 3.340096 2.231717 21 H 5.654654 4.194317 3.796089 4.420423 3.666682 22 H 4.114525 3.666791 2.561222 4.403365 2.489900 23 H 3.458246 3.863912 3.375911 4.816945 4.054013 6 7 8 9 10 6 C 0.000000 7 O 1.220530 0.000000 8 C 2.279187 3.406887 0.000000 9 O 3.406887 4.438945 1.220530 0.000000 10 C 2.892764 3.468740 3.398898 4.270143 0.000000 11 C 3.398951 4.270213 2.892781 3.468747 1.397233 12 C 3.769124 4.841288 2.831838 3.374651 2.394433 13 C 4.319662 5.305997 3.897288 4.625387 2.891645 14 C 3.897226 4.625278 4.319712 5.306070 2.496726 15 C 2.831751 3.374539 3.769091 4.841256 1.392966 16 H 4.461701 5.604030 2.960483 3.115182 3.394208 17 H 3.902166 4.705512 3.083639 3.317424 2.171763 18 H 5.351336 6.293593 4.846482 5.438958 3.473998 19 H 4.643967 5.698615 4.043626 4.724030 3.834046 20 H 4.043593 4.723920 4.644096 5.698774 3.391499 21 H 4.846407 5.438834 5.351354 6.293627 2.985265 22 H 2.960335 3.114979 4.461625 5.603950 2.165616 23 H 3.083608 3.317423 3.902052 4.705361 1.100618 11 12 13 14 15 11 C 0.000000 12 C 1.392968 0.000000 13 C 2.496736 1.490541 0.000000 14 C 2.891634 2.521098 1.522949 0.000000 15 C 2.394431 2.714614 2.521094 1.490537 0.000000 16 H 2.165617 1.102361 2.211436 3.512238 3.806091 17 H 1.100618 2.172242 3.475940 3.987812 3.395393 18 H 2.985316 2.120582 1.126107 2.169926 3.260295 19 H 3.391492 2.151832 1.122420 2.178374 3.292873 20 H 3.834073 3.292921 2.178376 1.122420 2.151831 21 H 3.473929 3.260255 2.169928 1.126108 2.120577 22 H 3.394206 3.806088 3.512231 2.211437 1.102360 23 H 2.171762 3.395393 3.987826 3.475931 2.172241 16 17 18 19 20 16 H 0.000000 17 H 2.506226 0.000000 18 H 2.597502 3.824704 0.000000 19 H 2.496113 4.310761 1.800936 0.000000 20 H 4.173661 4.931963 2.900601 2.288646 0.000000 21 H 4.217942 4.505007 2.259081 2.900643 1.800935 22 H 4.888768 4.306445 4.217985 4.173599 2.496092 23 H 4.306443 2.508667 4.505093 4.931933 4.310761 21 22 23 21 H 0.000000 22 H 2.597532 0.000000 23 H 3.824660 2.506226 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 8 0 -2.155557 0.000034 0.218135 2 6 0 -0.277381 -0.704224 -1.025621 3 6 0 -0.277351 0.704197 -1.025625 4 1 0 0.142176 -1.349030 -1.801941 5 1 0 0.142242 1.348968 -1.801954 6 6 0 -1.467299 1.139610 -0.243230 7 8 0 -1.949848 2.219501 0.057895 8 6 0 -1.467352 -1.139577 -0.243225 9 8 0 -1.949950 -2.219444 0.057907 10 6 0 0.846544 0.698554 1.435960 11 6 0 0.846576 -0.698679 1.435920 12 6 0 1.303956 -1.357327 0.296910 13 6 0 2.401935 -0.761447 -0.516159 14 6 0 2.401933 0.761502 -0.516075 15 6 0 1.303908 1.357287 0.296995 16 1 0 1.154210 -2.444405 0.191855 17 1 0 0.349642 -1.254431 2.245584 18 1 0 3.376663 -1.129534 -0.088918 19 1 0 2.352364 -1.144237 -1.570123 20 1 0 2.352426 1.144409 -1.570000 21 1 0 3.376634 1.129547 -0.088736 22 1 0 1.154109 2.444363 0.191996 23 1 0 0.349566 1.254236 2.245646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579422 0.8578529 0.6507959 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.4848307179 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Keep R1 ints in memory in canonical form, NReq=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 431 IAlg= 4 N= 215 NDim= 215 NE2= 3011968 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671545342 A.U. after 16 cycles Convg = 0.3336D-08 -V/T = 2.0095 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=270422493. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D+02 7.48D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.01D+01 6.72D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.12D-01 1.34D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.13D-03 1.69D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.44D-06 4.24D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.43D-09 1.40D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.00D-12 3.18D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.81D-15 8.45D-09. Inverted reduced A of dimension 414 with in-core refinement. Isotropic polarizability for W= 0.000000 110.12 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19838 -19.14153 -19.14153 -10.32380 -10.32378 Alpha occ. eigenvalues -- -10.23793 -10.23791 -10.23268 -10.23218 -10.22244 Alpha occ. eigenvalues -- -10.22222 -10.21135 -10.21080 -1.11399 -1.04313 Alpha occ. eigenvalues -- -1.00115 -0.88519 -0.81591 -0.77804 -0.77769 Alpha occ. eigenvalues -- -0.68094 -0.64028 -0.62703 -0.60721 -0.57685 Alpha occ. eigenvalues -- -0.53904 -0.50093 -0.49576 -0.48875 -0.46702 Alpha occ. eigenvalues -- -0.46128 -0.45218 -0.43711 -0.43248 -0.42402 Alpha occ. eigenvalues -- -0.42108 -0.39535 -0.39228 -0.37646 -0.36893 Alpha occ. eigenvalues -- -0.36102 -0.34775 -0.30567 -0.29584 -0.26609 Alpha occ. eigenvalues -- -0.26132 -0.24775 Alpha virt. eigenvalues -- -0.06252 -0.05627 0.01080 0.04501 0.05225 Alpha virt. eigenvalues -- 0.08420 0.09715 0.09847 0.12428 0.13494 Alpha virt. eigenvalues -- 0.13558 0.14866 0.16614 0.16980 0.17182 Alpha virt. eigenvalues -- 0.19121 0.21459 0.21596 0.22229 0.25204 Alpha virt. eigenvalues -- 0.27495 0.28179 0.29996 0.31299 0.38228 Alpha virt. eigenvalues -- 0.39915 0.41626 0.44847 0.45188 0.46604 Alpha virt. eigenvalues -- 0.48351 0.50123 0.52749 0.53591 0.54226 Alpha virt. eigenvalues -- 0.55820 0.56404 0.57450 0.59504 0.61921 Alpha virt. eigenvalues -- 0.62184 0.64066 0.65038 0.65398 0.67185 Alpha virt. eigenvalues -- 0.69726 0.71830 0.73809 0.75508 0.77843 Alpha virt. eigenvalues -- 0.77932 0.78052 0.80655 0.81110 0.81907 Alpha virt. eigenvalues -- 0.82647 0.83119 0.83551 0.84204 0.85171 Alpha virt. eigenvalues -- 0.85881 0.86678 0.89545 0.89676 0.91169 Alpha virt. eigenvalues -- 0.93861 0.94794 0.98148 1.00020 1.02016 Alpha virt. eigenvalues -- 1.03838 1.05670 1.06826 1.07411 1.08331 Alpha virt. eigenvalues -- 1.13780 1.16521 1.18807 1.20713 1.23714 Alpha virt. eigenvalues -- 1.24787 1.34654 1.35144 1.35401 1.38808 Alpha virt. eigenvalues -- 1.41216 1.41805 1.42900 1.45454 1.49305 Alpha virt. eigenvalues -- 1.50462 1.53756 1.55043 1.63608 1.63884 Alpha virt. eigenvalues -- 1.67072 1.72681 1.74112 1.74493 1.75811 Alpha virt. eigenvalues -- 1.76636 1.79681 1.80880 1.81912 1.83503 Alpha virt. eigenvalues -- 1.83507 1.85629 1.86086 1.87619 1.90434 Alpha virt. eigenvalues -- 1.92784 1.94037 1.97991 1.99234 2.02161 Alpha virt. eigenvalues -- 2.03925 2.04560 2.06168 2.07400 2.11822 Alpha virt. eigenvalues -- 2.12726 2.14595 2.21581 2.21690 2.26785 Alpha virt. eigenvalues -- 2.26855 2.28621 2.30130 2.32535 2.34749 Alpha virt. eigenvalues -- 2.38059 2.39143 2.41982 2.42180 2.44306 Alpha virt. eigenvalues -- 2.52355 2.57026 2.58458 2.62074 2.64501 Alpha virt. eigenvalues -- 2.65605 2.66225 2.67682 2.68543 2.70075 Alpha virt. eigenvalues -- 2.71768 2.76369 2.81117 2.87472 2.91532 Alpha virt. eigenvalues -- 2.99016 3.02163 3.10666 3.13164 3.21277 Alpha virt. eigenvalues -- 4.03955 4.09905 4.12350 4.18839 4.23804 Alpha virt. eigenvalues -- 4.36265 4.41464 4.42519 4.52065 4.54418 Alpha virt. eigenvalues -- 4.56290 4.76860 4.93617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.345022 -0.091181 -0.091181 0.002134 0.002134 0.219109 2 C -0.091181 5.427770 0.360731 0.355207 -0.028803 -0.026995 3 C -0.091181 0.360731 5.427775 -0.028803 0.355208 0.303252 4 H 0.002134 0.355207 -0.028803 0.520887 -0.002789 0.003186 5 H 0.002134 -0.028803 0.355208 -0.002789 0.520888 -0.023729 6 C 0.219109 -0.026995 0.303252 0.003186 -0.023729 4.347799 7 O -0.078224 0.002923 -0.066710 -0.000026 0.000170 0.598651 8 C 0.219111 0.303251 -0.026995 -0.023729 0.003186 -0.026926 9 O -0.078224 -0.066709 0.002923 0.000170 -0.000026 0.000584 10 C 0.002509 -0.039027 -0.008368 0.000963 0.000245 -0.004639 11 C 0.002507 -0.008366 -0.039026 0.000245 0.000963 -0.001312 12 C -0.001252 0.125980 -0.023941 -0.013900 0.001358 0.000404 13 C -0.000014 -0.019750 -0.012843 -0.004232 -0.000568 0.000131 14 C -0.000014 -0.012842 -0.019750 -0.000568 -0.004231 0.001278 15 C -0.001253 -0.023940 0.125978 0.001358 -0.013900 -0.012058 16 H 0.000079 -0.016961 0.001802 -0.000486 -0.000056 -0.000036 17 H -0.000331 0.000765 0.000055 -0.000099 0.000009 -0.000083 18 H 0.000000 0.002829 0.000193 0.000080 0.000019 0.000005 19 H 0.000000 -0.007591 0.001527 0.006170 -0.000403 -0.000031 20 H 0.000000 0.001527 -0.007591 -0.000403 0.006170 0.000373 21 H 0.000000 0.000193 0.002829 0.000019 0.000080 -0.000045 22 H 0.000080 0.001802 -0.016963 -0.000056 -0.000486 -0.000022 23 H -0.000331 0.000055 0.000765 0.000009 -0.000099 0.001816 7 8 9 10 11 12 1 O -0.078224 0.219111 -0.078224 0.002509 0.002507 -0.001252 2 C 0.002923 0.303251 -0.066709 -0.039027 -0.008366 0.125980 3 C -0.066710 -0.026995 0.002923 -0.008368 -0.039026 -0.023941 4 H -0.000026 -0.023729 0.000170 0.000963 0.000245 -0.013900 5 H 0.000170 0.003186 -0.000026 0.000245 0.000963 0.001358 6 C 0.598651 -0.026926 0.000584 -0.004639 -0.001312 0.000404 7 O 8.012445 0.000584 -0.000041 -0.002482 0.000150 0.000021 8 C 0.000584 4.347801 0.598652 -0.001312 -0.004639 -0.012058 9 O -0.000041 0.598652 8.012439 0.000150 -0.002481 -0.002195 10 C -0.002482 -0.001312 0.000150 4.902111 0.542514 -0.041415 11 C 0.000150 -0.004639 -0.002481 0.542514 4.902101 0.524929 12 C 0.000021 -0.012058 -0.002195 -0.041415 0.524929 4.996224 13 C 0.000000 0.001278 0.000090 -0.028828 -0.032822 0.373107 14 C 0.000090 0.000131 0.000000 -0.032823 -0.028826 -0.034003 15 C -0.002196 0.000404 0.000021 0.524927 -0.041415 -0.022786 16 H 0.000000 -0.000022 0.002957 0.006224 -0.035900 0.365036 17 H 0.000002 0.001816 0.000359 -0.043633 0.371826 -0.046678 18 H 0.000000 -0.000045 -0.000001 0.001894 -0.005288 -0.036548 19 H 0.000000 0.000373 0.000003 0.000721 0.003853 -0.036349 20 H 0.000003 -0.000031 0.000000 0.003853 0.000721 0.001794 21 H -0.000001 0.000005 0.000000 -0.005289 0.001894 0.001864 22 H 0.002959 -0.000036 0.000000 -0.035900 0.006224 0.000204 23 H 0.000359 -0.000083 0.000002 0.371826 -0.043633 0.005410 13 14 15 16 17 18 1 O -0.000014 -0.000014 -0.001253 0.000079 -0.000331 0.000000 2 C -0.019750 -0.012842 -0.023940 -0.016961 0.000765 0.002829 3 C -0.012843 -0.019750 0.125978 0.001802 0.000055 0.000193 4 H -0.004232 -0.000568 0.001358 -0.000486 -0.000099 0.000080 5 H -0.000568 -0.004231 -0.013900 -0.000056 0.000009 0.000019 6 C 0.000131 0.001278 -0.012058 -0.000036 -0.000083 0.000005 7 O 0.000000 0.000090 -0.002196 0.000000 0.000002 0.000000 8 C 0.001278 0.000131 0.000404 -0.000022 0.001816 -0.000045 9 O 0.000090 0.000000 0.000021 0.002957 0.000359 -0.000001 10 C -0.028828 -0.032823 0.524927 0.006224 -0.043633 0.001894 11 C -0.032822 -0.028826 -0.041415 -0.035900 0.371826 -0.005288 12 C 0.373107 -0.034003 -0.022786 0.365036 -0.046678 -0.036548 13 C 5.076324 0.326615 -0.034002 -0.045571 0.004943 0.371555 14 C 0.326615 5.076320 0.373108 0.005078 -0.000100 -0.033671 15 C -0.034002 0.373108 4.996231 0.000204 0.005410 0.001864 16 H -0.045571 0.005078 0.000204 0.555339 -0.006023 -0.001212 17 H 0.004943 -0.000100 0.005410 -0.006023 0.551815 -0.000089 18 H 0.371555 -0.033671 0.001864 -0.001212 -0.000089 0.576367 19 H 0.364401 -0.033351 0.001793 -0.001693 -0.000143 -0.033842 20 H -0.033351 0.364403 -0.036348 -0.000168 0.000013 0.004485 21 H -0.033671 0.371554 -0.036550 -0.000108 0.000003 -0.012932 22 H 0.005078 -0.045569 0.365035 0.000000 -0.000111 -0.000108 23 H -0.000099 0.004943 -0.046678 -0.000111 -0.005984 0.000003 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000080 -0.000331 2 C -0.007591 0.001527 0.000193 0.001802 0.000055 3 C 0.001527 -0.007591 0.002829 -0.016963 0.000765 4 H 0.006170 -0.000403 0.000019 -0.000056 0.000009 5 H -0.000403 0.006170 0.000080 -0.000486 -0.000099 6 C -0.000031 0.000373 -0.000045 -0.000022 0.001816 7 O 0.000000 0.000003 -0.000001 0.002959 0.000359 8 C 0.000373 -0.000031 0.000005 -0.000036 -0.000083 9 O 0.000003 0.000000 0.000000 0.000000 0.000002 10 C 0.000721 0.003853 -0.005289 -0.035900 0.371826 11 C 0.003853 0.000721 0.001894 0.006224 -0.043633 12 C -0.036349 0.001794 0.001864 0.000204 0.005410 13 C 0.364401 -0.033351 -0.033671 0.005078 -0.000099 14 C -0.033351 0.364403 0.371554 -0.045569 0.004943 15 C 0.001793 -0.036348 -0.036550 0.365035 -0.046678 16 H -0.001693 -0.000168 -0.000108 0.000000 -0.000111 17 H -0.000143 0.000013 0.000003 -0.000111 -0.005984 18 H -0.033842 0.004485 -0.012932 -0.000108 0.000003 19 H 0.596061 -0.011641 0.004486 -0.000168 0.000013 20 H -0.011641 0.596058 -0.033842 -0.001694 -0.000143 21 H 0.004486 -0.033842 0.576371 -0.001212 -0.000089 22 H -0.000168 -0.001694 -0.001212 0.555334 -0.006023 23 H 0.000013 -0.000143 -0.000089 -0.006023 0.551814 Mulliken atomic charges: 1 1 O -0.450681 2 C -0.240867 3 C -0.240867 4 H 0.184662 5 H 0.184659 6 C 0.619286 7 O -0.468677 8 C 0.619282 9 O -0.468673 10 C -0.114221 11 C -0.114218 12 C -0.125205 13 C -0.277773 14 C -0.277776 15 C -0.125208 16 H 0.171627 17 H 0.166257 18 H 0.164440 19 H 0.145811 20 H 0.145812 21 H 0.164439 22 H 0.171631 23 H 0.166258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.450681 2 C -0.056205 3 C -0.056208 6 C 0.619286 7 O -0.468677 8 C 0.619282 9 O -0.468673 10 C 0.052037 11 C 0.052039 12 C 0.046422 13 C 0.032479 14 C 0.032475 15 C 0.046423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.727032 2 C -0.185793 3 C -0.185805 4 H 0.048303 5 H 0.048303 6 C 1.048483 7 O -0.693610 8 C 1.048469 9 O -0.693606 10 C -0.099906 11 C -0.099902 12 C 0.170740 13 C 0.082673 14 C 0.082682 15 C 0.170733 16 H 0.004248 17 H 0.045774 18 H -0.031257 19 H -0.026130 20 H -0.026131 21 H -0.031263 22 H 0.004255 23 H 0.045775 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.727032 2 C -0.137490 3 C -0.137502 4 H 0.000000 5 H 0.000000 6 C 1.048483 7 O -0.693610 8 C 1.048469 9 O -0.693606 10 C -0.054131 11 C -0.054127 12 C 0.174988 13 C 0.025285 14 C 0.025288 15 C 0.174987 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1900.0770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5301 Y= -0.0002 Z= -1.5904 Tot= 6.7210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4620 YY= -82.1963 ZZ= -69.3119 XY= -0.0002 XZ= 0.6202 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4719 YY= -4.2062 ZZ= 8.6782 XY= -0.0002 XZ= 0.6202 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4625 YYY= -0.0018 ZZZ= 1.9498 XYY= 27.9558 XXY= 0.0007 XXZ= -8.4567 XZZ= -8.5021 YZZ= -0.0001 YYZ= -1.8220 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.7794 YYYY= -838.6154 ZZZZ= -357.5134 XXXY= -0.0035 XXXZ= 7.6552 YYYX= 0.0001 YYYZ= 0.0003 ZZZX= -15.3081 ZZZY= -0.0007 XXYY= -393.1197 XXZZ= -278.5407 YYZZ= -179.0801 XXYZ= 0.0005 YYXZ= 0.8602 ZZXY= 0.0004 N-N= 8.174848307179D+02 E-N=-3.062122293772D+03 KE= 6.068806320786D+02 Exact polarizability: 118.846 0.000 119.743 0.816 0.000 91.773 Approx polarizability: 187.284 0.000 225.975 13.699 0.000 167.600 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 8 0.032219248 -0.000000953 -0.011696345 2 6 0.000707153 -0.010433220 0.001233369 3 6 0.000706513 0.010432945 0.001233758 4 1 -0.007113172 0.004854694 0.003306599 5 1 -0.007113267 -0.004853004 0.003307876 6 6 -0.035753886 0.020530924 0.012703655 7 8 0.024710684 -0.015824725 -0.015467367 8 6 -0.035752918 -0.020529537 0.012706988 9 8 0.024711392 0.015823453 -0.015468010 10 6 0.002479596 -0.003248416 0.021443603 11 6 0.002481176 0.003246788 0.021442907 12 6 -0.019266132 -0.012903848 -0.007515405 13 6 0.023782955 -0.020316586 -0.014133587 14 6 0.023785736 0.020318566 -0.014130505 15 6 -0.019266473 0.012904171 -0.007516683 16 1 0.002217269 0.009139308 0.004291506 17 1 0.002353608 0.004858225 -0.008299933 18 1 -0.013872145 0.003032809 -0.007568908 19 1 0.003641293 0.002414536 0.015852507 20 1 0.003640275 -0.002416762 0.015852546 21 1 -0.013871460 -0.003032349 -0.007569869 22 1 0.002217813 -0.009139372 0.004291078 23 1 0.002354742 -0.004857648 -0.008299780 ------------------------------------------------------------------- Cartesian Forces: Max 0.035753886 RMS 0.013964799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027588107 RMS 0.006440826 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02977 0.00085 0.00188 0.00716 0.00844 Eigenvalues --- 0.01321 0.01473 0.01484 0.01681 0.01739 Eigenvalues --- 0.02078 0.02432 0.02814 0.03045 0.03302 Eigenvalues --- 0.03594 0.03812 0.03940 0.04167 0.04202 Eigenvalues --- 0.04390 0.04799 0.04899 0.05262 0.06596 Eigenvalues --- 0.07106 0.07644 0.07724 0.08561 0.09295 Eigenvalues --- 0.10185 0.11195 0.11493 0.12011 0.12025 Eigenvalues --- 0.13257 0.14981 0.17864 0.18060 0.23009 Eigenvalues --- 0.24498 0.25513 0.26800 0.27656 0.27695 Eigenvalues --- 0.28415 0.29243 0.29317 0.29448 0.31321 Eigenvalues --- 0.32060 0.32906 0.32957 0.33265 0.33393 Eigenvalues --- 0.34517 0.34821 0.34953 0.40816 0.41873 Eigenvalues --- 0.44204 0.80607 0.81798 Eigenvectors required to have negative eigenvalues: R6 R9 D6 D8 D49 1 -0.53636 -0.53634 -0.15140 0.15139 -0.14801 D55 D63 D79 D52 D58 1 0.14801 -0.14198 0.14198 -0.13912 0.13912 RFO step: Lambda0=1.366222324D-03 Lambda=-2.12105161D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.03054645 RMS(Int)= 0.00084464 Iteration 2 RMS(Cart)= 0.00088392 RMS(Int)= 0.00016852 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00016852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 -0.00519 0.00000 -0.01688 -0.01688 2.64568 R2 2.66256 -0.00519 0.00000 -0.01688 -0.01688 2.64568 R3 2.66153 0.00546 0.00000 -0.02343 -0.02330 2.63823 R4 2.06532 -0.00794 0.00000 -0.01905 -0.01905 2.04627 R5 2.81417 -0.00886 0.00000 -0.01728 -0.01728 2.79689 R6 4.08647 0.00373 0.00000 0.15001 0.15005 4.23652 R7 2.06532 -0.00794 0.00000 -0.01905 -0.01905 2.04627 R8 2.81417 -0.00886 0.00000 -0.01728 -0.01728 2.79689 R9 4.08646 0.00373 0.00000 0.15002 0.15006 4.23652 R10 2.30647 -0.02759 0.00000 -0.03341 -0.03341 2.27305 R11 2.30647 -0.02759 0.00000 -0.03341 -0.03341 2.27305 R12 2.64039 -0.00428 0.00000 0.00722 0.00711 2.64749 R13 2.63232 0.01097 0.00000 -0.00242 -0.00248 2.62984 R14 2.07987 -0.00962 0.00000 -0.02341 -0.02341 2.05646 R15 2.63233 0.01097 0.00000 -0.00243 -0.00248 2.62984 R16 2.07987 -0.00962 0.00000 -0.02341 -0.02341 2.05646 R17 2.81671 0.01281 0.00000 0.03555 0.03555 2.85226 R18 2.08316 -0.00972 0.00000 -0.02504 -0.02504 2.05812 R19 2.87796 0.01396 0.00000 0.05005 0.05003 2.92799 R20 2.12803 -0.01587 0.00000 -0.04786 -0.04786 2.08018 R21 2.12107 -0.01587 0.00000 -0.04663 -0.04663 2.07444 R22 2.81671 0.01281 0.00000 0.03555 0.03555 2.85226 R23 2.12107 -0.01587 0.00000 -0.04663 -0.04663 2.07444 R24 2.12804 -0.01587 0.00000 -0.04786 -0.04786 2.08018 R25 2.08316 -0.00972 0.00000 -0.02504 -0.02504 2.05811 A1 1.88427 0.01186 0.00000 0.02316 0.02270 1.90697 A2 2.20182 0.00036 0.00000 0.00878 0.00876 2.21058 A3 1.86749 0.00184 0.00000 0.00790 0.00770 1.87519 A4 1.87759 0.00015 0.00000 -0.00448 -0.00444 1.87315 A5 2.10303 -0.00291 0.00000 -0.00731 -0.00735 2.09568 A6 1.54630 0.00200 0.00000 0.00210 0.00206 1.54836 A7 1.74642 -0.00135 0.00000 -0.01935 -0.01925 1.72718 A8 2.20181 0.00036 0.00000 0.00879 0.00876 2.21057 A9 1.86749 0.00184 0.00000 0.00789 0.00770 1.87519 A10 1.87761 0.00014 0.00000 -0.00449 -0.00445 1.87317 A11 2.10305 -0.00291 0.00000 -0.00732 -0.00736 2.09569 A12 1.54634 0.00200 0.00000 0.00209 0.00205 1.54839 A13 1.74635 -0.00135 0.00000 -0.01933 -0.01923 1.72712 A14 1.90274 -0.00778 0.00000 -0.01975 -0.02015 1.88259 A15 2.02828 0.02512 0.00000 0.07816 0.07825 2.10653 A16 2.35213 -0.01733 0.00000 -0.05823 -0.05813 2.29400 A17 1.90274 -0.00778 0.00000 -0.01975 -0.02015 1.88259 A18 2.02828 0.02512 0.00000 0.07816 0.07825 2.10653 A19 2.35213 -0.01733 0.00000 -0.05823 -0.05813 2.29400 A20 2.06334 0.00059 0.00000 0.00589 0.00576 2.06910 A21 2.10008 -0.00035 0.00000 -0.00441 -0.00470 2.09538 A22 2.10717 -0.00064 0.00000 -0.00724 -0.00748 2.09968 A23 2.06334 0.00059 0.00000 0.00589 0.00576 2.06910 A24 2.10008 -0.00035 0.00000 -0.00441 -0.00470 2.09538 A25 2.10717 -0.00064 0.00000 -0.00724 -0.00748 2.09968 A26 1.68823 0.00205 0.00000 0.01671 0.01668 1.70492 A27 1.65522 0.00135 0.00000 -0.00903 -0.00918 1.64604 A28 1.71147 0.00026 0.00000 0.00043 0.00064 1.71211 A29 2.09310 0.00040 0.00000 0.00073 0.00087 2.09397 A30 2.09394 -0.00048 0.00000 -0.00907 -0.00920 2.08474 A31 2.02897 -0.00135 0.00000 0.00506 0.00503 2.03400 A32 1.98203 -0.00297 0.00000 -0.00895 -0.00898 1.97306 A33 1.87547 0.00005 0.00000 -0.00491 -0.00490 1.87057 A34 1.92127 0.00077 0.00000 0.00453 0.00456 1.92583 A35 1.90376 0.00256 0.00000 0.00572 0.00573 1.90949 A36 1.91887 0.00180 0.00000 0.01353 0.01350 1.93237 A37 1.85773 -0.00220 0.00000 -0.01057 -0.01060 1.84712 A38 1.98203 -0.00298 0.00000 -0.00895 -0.00898 1.97305 A39 1.91888 0.00180 0.00000 0.01353 0.01349 1.93237 A40 1.90376 0.00256 0.00000 0.00572 0.00573 1.90949 A41 1.92128 0.00077 0.00000 0.00453 0.00456 1.92584 A42 1.87547 0.00005 0.00000 -0.00491 -0.00490 1.87057 A43 1.85772 -0.00220 0.00000 -0.01057 -0.01060 1.84713 A44 1.68825 0.00205 0.00000 0.01671 0.01668 1.70493 A45 1.65522 0.00135 0.00000 -0.00903 -0.00918 1.64604 A46 1.71146 0.00026 0.00000 0.00044 0.00064 1.71210 A47 2.09309 0.00040 0.00000 0.00073 0.00087 2.09396 A48 2.09394 -0.00049 0.00000 -0.00907 -0.00920 2.08474 A49 2.02898 -0.00135 0.00000 0.00506 0.00503 2.03401 D1 -0.00903 -0.00287 0.00000 -0.05257 -0.05319 -0.06222 D2 3.12462 -0.00157 0.00000 -0.03489 -0.03401 3.09061 D3 0.00903 0.00287 0.00000 0.05257 0.05318 0.06221 D4 -3.12462 0.00157 0.00000 0.03490 0.03401 -3.09061 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 2.64791 -0.00225 0.00000 0.01703 0.01707 2.66498 D7 -1.77188 -0.00294 0.00000 -0.00330 -0.00323 -1.77511 D8 -2.64792 0.00225 0.00000 -0.01704 -0.01708 -2.66500 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 1.86340 -0.00069 0.00000 -0.02033 -0.02031 1.84309 D11 1.77181 0.00294 0.00000 0.00330 0.00324 1.77504 D12 -1.86346 0.00069 0.00000 0.02033 0.02031 -1.84315 D13 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D14 -0.00555 -0.00172 0.00000 -0.03224 -0.03217 -0.03773 D15 3.12601 0.00022 0.00000 -0.00895 -0.00926 3.11675 D16 -2.68705 -0.00063 0.00000 -0.05325 -0.05299 -2.74005 D17 0.44451 0.00131 0.00000 -0.02995 -0.03008 0.41444 D18 1.94962 -0.00153 0.00000 -0.04242 -0.04238 1.90724 D19 -1.20200 0.00041 0.00000 -0.01912 -0.01946 -1.22146 D20 1.00415 -0.00162 0.00000 -0.01250 -0.01241 0.99174 D21 -1.10663 -0.00264 0.00000 -0.01438 -0.01433 -1.12095 D22 3.12742 -0.00158 0.00000 -0.01779 -0.01773 3.10970 D23 -3.05054 -0.00044 0.00000 -0.00326 -0.00321 -3.05375 D24 1.12187 -0.00146 0.00000 -0.00513 -0.00513 1.11674 D25 -0.92727 -0.00040 0.00000 -0.00854 -0.00853 -0.93580 D26 -0.94317 -0.00313 0.00000 -0.01179 -0.01169 -0.95485 D27 -3.05394 -0.00414 0.00000 -0.01367 -0.01361 -3.06755 D28 1.18011 -0.00308 0.00000 -0.01708 -0.01700 1.16310 D29 0.00555 0.00173 0.00000 0.03226 0.03219 0.03774 D30 -3.12601 -0.00022 0.00000 0.00895 0.00926 -3.11675 D31 2.68704 0.00064 0.00000 0.05326 0.05301 2.74005 D32 -0.44451 -0.00131 0.00000 0.02996 0.03008 -0.41443 D33 -1.94963 0.00153 0.00000 0.04243 0.04240 -1.90723 D34 1.20200 -0.00041 0.00000 0.01913 0.01947 1.22147 D35 -1.00404 0.00162 0.00000 0.01249 0.01240 -0.99164 D36 1.10674 0.00264 0.00000 0.01437 0.01432 1.12105 D37 -3.12731 0.00158 0.00000 0.01778 0.01772 -3.10959 D38 3.05065 0.00044 0.00000 0.00324 0.00320 3.05385 D39 -1.12176 0.00145 0.00000 0.00512 0.00512 -1.11665 D40 0.92738 0.00040 0.00000 0.00853 0.00852 0.93589 D41 0.94326 0.00313 0.00000 0.01178 0.01168 0.95495 D42 3.05404 0.00414 0.00000 0.01366 0.01360 3.06763 D43 -1.18001 0.00308 0.00000 0.01707 0.01700 -1.16301 D44 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D45 -2.97298 0.00268 0.00000 0.03886 0.03898 -2.93399 D46 2.97294 -0.00268 0.00000 -0.03885 -0.03898 2.93396 D47 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D48 1.15003 -0.00170 0.00000 -0.00753 -0.00772 1.14231 D49 -0.58742 -0.00461 0.00000 -0.00718 -0.00723 -0.59465 D50 2.95396 -0.00024 0.00000 0.00101 0.00087 2.95483 D51 -1.82221 0.00096 0.00000 0.03119 0.03107 -1.79114 D52 2.72352 -0.00195 0.00000 0.03155 0.03157 2.75509 D53 -0.01828 0.00242 0.00000 0.03974 0.03966 0.02138 D54 -1.15004 0.00170 0.00000 0.00753 0.00772 -1.14231 D55 0.58741 0.00461 0.00000 0.00718 0.00723 0.59464 D56 -2.95397 0.00024 0.00000 -0.00101 -0.00087 -2.95484 D57 1.82221 -0.00096 0.00000 -0.03120 -0.03107 1.79114 D58 -2.72352 0.00195 0.00000 -0.03155 -0.03157 -2.75510 D59 0.01828 -0.00242 0.00000 -0.03974 -0.03967 -0.02139 D60 1.19444 -0.00006 0.00000 0.01192 0.01177 1.20621 D61 -2.98168 0.00133 0.00000 0.01011 0.01003 -2.97165 D62 -0.96547 -0.00085 0.00000 -0.00279 -0.00288 -0.96835 D63 -0.56181 -0.00335 0.00000 -0.00234 -0.00239 -0.56420 D64 1.54525 -0.00196 0.00000 -0.00416 -0.00413 1.54112 D65 -2.72172 -0.00413 0.00000 -0.01705 -0.01704 -2.73876 D66 2.96519 0.00069 0.00000 0.00866 0.00861 2.97380 D67 -1.21093 0.00208 0.00000 0.00684 0.00687 -1.20406 D68 0.80528 -0.00009 0.00000 -0.00606 -0.00604 0.79924 D69 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D70 -2.16128 -0.00023 0.00000 -0.00981 -0.00977 -2.17105 D71 2.09100 -0.00008 0.00000 -0.00803 -0.00803 2.08297 D72 -2.09111 0.00008 0.00000 0.00803 0.00803 -2.08309 D73 2.03085 -0.00015 0.00000 -0.00178 -0.00175 2.02910 D74 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D75 2.16116 0.00023 0.00000 0.00982 0.00978 2.17094 D76 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D77 -2.03097 0.00015 0.00000 0.00178 0.00175 -2.02922 D78 -1.19437 0.00006 0.00000 -0.01192 -0.01177 -1.20614 D79 0.56189 0.00335 0.00000 0.00234 0.00239 0.56428 D80 -2.96511 -0.00069 0.00000 -0.00866 -0.00861 -2.97372 D81 0.96555 0.00085 0.00000 0.00279 0.00287 0.96842 D82 2.72181 0.00413 0.00000 0.01705 0.01703 2.73884 D83 -0.80520 0.00009 0.00000 0.00605 0.00603 -0.79917 D84 2.98175 -0.00133 0.00000 -0.01010 -0.01003 2.97173 D85 -1.54517 0.00196 0.00000 0.00416 0.00413 -1.54104 D86 1.21101 -0.00208 0.00000 -0.00684 -0.00687 1.20414 Item Value Threshold Converged? Maximum Force 0.027588 0.000450 NO RMS Force 0.006441 0.000300 NO Maximum Displacement 0.112633 0.001800 NO RMS Displacement 0.030485 0.001200 NO Predicted change in Energy=-1.077227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.131752 0.000027 0.238532 2 6 0 -0.326001 -0.698052 -1.055272 3 6 0 -0.325976 0.698036 -1.055274 4 1 0 0.086726 -1.344541 -1.819636 5 1 0 0.086783 1.344501 -1.819641 6 6 0 -1.492088 1.141657 -0.259077 7 8 0 -1.908748 2.240293 -0.001708 8 6 0 -1.492127 -1.141626 -0.259067 9 8 0 -1.908821 -2.240247 -0.001689 10 6 0 0.876577 0.700436 1.464846 11 6 0 0.876605 -0.700557 1.464806 12 6 0 1.311751 -1.365639 0.322433 13 6 0 2.416259 -0.774687 -0.519573 14 6 0 2.416263 0.774738 -0.519490 15 6 0 1.311710 1.365601 0.322518 16 1 0 1.156083 -2.440128 0.236435 17 1 0 0.367106 -1.245637 2.256981 18 1 0 3.369613 -1.140450 -0.108412 19 1 0 2.363741 -1.162956 -1.545016 20 1 0 2.363807 1.163118 -1.544894 21 1 0 3.369594 1.140454 -0.108232 22 1 0 1.155995 2.440088 0.236578 23 1 0 0.367042 1.245447 2.257046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328514 0.000000 3 C 2.328514 1.396089 0.000000 4 H 3.311429 1.082841 2.219616 0.000000 5 H 3.311433 2.219612 1.082841 2.689042 0.000000 6 C 1.400036 2.319098 1.480049 3.333044 2.229202 7 O 2.264119 3.499851 2.448207 4.487517 2.844199 8 C 1.400035 1.480050 2.319097 2.229198 3.333043 9 O 2.264118 2.448207 3.499849 2.844191 4.487516 10 C 3.323321 3.122973 2.792337 3.948876 3.438961 11 C 3.323368 2.792321 3.122990 3.438922 3.948883 12 C 3.705373 2.241868 2.973043 2.467710 3.665227 13 C 4.675394 2.795145 3.158440 2.727935 3.406992 14 C 4.675384 3.158510 2.795143 3.407121 2.727911 15 C 3.705303 2.973057 2.241867 3.665281 2.467740 16 H 4.094413 2.626768 3.703119 2.563448 4.437823 17 H 3.445302 3.428012 3.902469 4.087445 4.838000 18 H 5.629039 3.840550 4.234851 3.707735 4.458729 19 H 4.974237 2.773211 3.307222 2.300694 3.398131 20 H 4.974277 3.307378 2.773258 3.398373 2.300700 21 H 5.628999 4.234904 3.840555 4.458849 3.707749 22 H 4.094286 3.703122 2.626759 4.437879 2.563506 23 H 3.445205 3.902428 3.428030 4.837970 4.087509 6 7 8 9 10 6 C 0.000000 7 O 1.202849 0.000000 8 C 2.283283 3.417189 0.000000 9 O 3.417189 4.480539 1.202849 0.000000 10 C 2.962628 3.504280 3.460611 4.307758 0.000000 11 C 3.460669 4.307836 2.962629 3.504261 1.400993 12 C 3.806074 4.845557 2.872290 3.352920 2.400656 13 C 4.360666 5.297544 3.934207 4.595910 2.912821 14 C 3.934165 4.595831 4.360709 5.297603 2.512716 15 C 2.872227 3.352843 3.806038 4.845520 1.391653 16 H 4.481911 5.599664 2.990760 3.080631 3.383823 17 H 3.935267 4.736338 3.130186 3.357184 2.161998 18 H 5.372788 6.269123 4.864074 5.392848 3.475519 19 H 4.672505 5.676096 4.064706 4.668747 3.839682 20 H 4.064691 4.668667 4.672624 5.676241 3.388874 21 H 4.864022 5.392762 5.372799 6.269143 2.980491 22 H 2.990643 3.080478 4.481840 5.599589 2.147814 23 H 3.130178 3.357217 3.935156 4.736190 1.088229 11 12 13 14 15 11 C 0.000000 12 C 1.391653 0.000000 13 C 2.512725 1.509350 0.000000 14 C 2.912812 2.551470 1.549425 0.000000 15 C 2.400656 2.731240 2.551466 1.509349 0.000000 16 H 2.147815 1.089108 2.221101 3.534805 3.809883 17 H 1.088229 2.156207 3.482825 3.998719 3.384226 18 H 2.980538 2.114506 1.100782 2.178488 3.271232 19 H 3.388866 2.152936 1.097745 2.192971 3.314823 20 H 3.839707 3.314867 2.192971 1.097745 2.152937 21 H 3.475452 3.271192 2.178489 1.100782 2.114504 22 H 3.383822 3.809880 3.534799 2.221104 1.089107 23 H 2.161997 3.384224 3.998730 3.482818 2.156207 16 17 18 19 20 16 H 0.000000 17 H 2.476267 0.000000 18 H 2.589942 3.823767 0.000000 19 H 2.502634 4.295180 1.753886 0.000000 20 H 4.197036 4.923735 2.895091 2.326073 0.000000 21 H 4.223624 4.505840 2.280904 2.895131 1.753887 22 H 4.880216 4.276557 4.223669 4.196981 2.502620 23 H 4.276555 2.491084 4.505921 4.923706 4.295183 21 22 23 21 H 0.000000 22 H 2.589974 0.000000 23 H 3.823726 2.476267 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 8 0 -2.131799 0.000022 0.289884 2 6 0 -0.353458 -0.698050 -1.041347 3 6 0 -0.353436 0.698039 -1.041346 4 1 0 0.043219 -1.344536 -1.814165 5 1 0 0.043270 1.344506 -1.814165 6 6 0 -1.502669 1.141654 -0.220972 7 8 0 -1.913866 2.240288 0.045044 8 6 0 -1.502701 -1.141628 -0.220966 9 8 0 -1.913927 -2.240251 0.045055 10 6 0 0.901480 0.700436 1.453112 11 6 0 0.901511 -0.700557 1.453068 12 6 0 1.312708 -1.365636 0.301857 13 6 0 2.399391 -0.774679 -0.563029 14 6 0 2.399393 0.774747 -0.562943 15 6 0 1.312662 1.365605 0.301949 16 1 0 1.155281 -2.440125 0.219126 17 1 0 0.408666 -1.245640 2.255709 18 1 0 3.361125 -1.140441 -0.171866 19 1 0 2.325473 -1.162946 -1.587152 20 1 0 2.325535 1.163128 -1.587027 21 1 0 3.361103 1.140464 -0.171682 22 1 0 1.155184 2.440091 0.219281 23 1 0 0.408598 1.245444 2.255780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2336998 0.8525370 0.6476571 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.9351816912 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682255878 A.U. after 14 cycles Convg = 0.5198D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D+02 8.26D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.17D+01 6.68D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.20D-01 1.33D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.54D-03 1.71D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-05 5.92D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.67D-09 1.53D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.81D-15 1.01D-08. Inverted reduced A of dimension 414 with in-core refinement. Isotropic polarizability for W= 0.000000 109.77 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 8 0.006912597 -0.000000099 0.000365934 2 6 0.000738503 -0.001557685 -0.000856163 3 6 0.000737435 0.001557452 -0.000855772 4 1 -0.001372709 0.000606409 0.000119653 5 1 -0.001372639 -0.000605628 0.000120330 6 6 -0.005913429 0.001600595 0.001535498 7 8 0.002337696 0.000354304 -0.002846835 8 6 -0.005912905 -0.001600719 0.001536267 9 8 0.002337737 -0.000354464 -0.002846756 10 6 0.003552311 -0.000314636 0.005109764 11 6 0.003553242 0.000314602 0.005109778 12 6 -0.005966828 -0.000964596 -0.002111656 13 6 0.003733012 -0.003503099 -0.002041990 14 6 0.003733649 0.003503298 -0.002041442 15 6 -0.005966500 0.000964585 -0.002112015 16 1 0.000729661 0.000974969 0.001535807 17 1 -0.000702638 0.000699103 -0.001656204 18 1 -0.001425507 0.000239983 -0.000727703 19 1 0.000832601 -0.000324217 0.001755792 20 1 0.000832321 0.000323808 0.001755861 21 1 -0.001425406 -0.000239971 -0.000727792 22 1 0.000729968 -0.000974980 0.001535662 23 1 -0.000702173 -0.000699016 -0.001656017 ------------------------------------------------------------------- Cartesian Forces: Max 0.006912597 RMS 0.002454083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004595471 RMS 0.001071170 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.02493 0.00118 0.00274 0.00707 0.00937 Eigenvalues --- 0.01332 0.01404 0.01490 0.01682 0.01730 Eigenvalues --- 0.02001 0.02324 0.02641 0.02697 0.03054 Eigenvalues --- 0.03515 0.03787 0.04011 0.04168 0.04196 Eigenvalues --- 0.04398 0.04718 0.04824 0.05212 0.06138 Eigenvalues --- 0.06375 0.07298 0.07460 0.08458 0.08546 Eigenvalues --- 0.09462 0.10662 0.11802 0.11973 0.12028 Eigenvalues --- 0.13789 0.14507 0.17797 0.18646 0.23782 Eigenvalues --- 0.24329 0.25763 0.25899 0.27663 0.28885 Eigenvalues --- 0.29408 0.32018 0.32400 0.33255 0.33462 Eigenvalues --- 0.33518 0.34088 0.35595 0.35627 0.35784 Eigenvalues --- 0.35905 0.37017 0.37103 0.40950 0.42006 Eigenvalues --- 0.44210 0.90335 0.91278 Eigenvectors required to have negative eigenvalues: R6 R9 D6 D8 D49 1 -0.54811 -0.54810 -0.14860 0.14858 -0.14577 D55 D63 D79 D52 D58 1 0.14577 -0.13884 0.13883 -0.13354 0.13354 RFO step: Lambda0=4.434060107D-05 Lambda=-2.09721930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01951901 RMS(Int)= 0.00071799 Iteration 2 RMS(Cart)= 0.00084857 RMS(Int)= 0.00020686 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00020685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64568 -0.00024 0.00000 -0.00076 -0.00076 2.64493 R2 2.64568 -0.00024 0.00000 -0.00076 -0.00076 2.64493 R3 2.63823 0.00139 0.00000 -0.00460 -0.00458 2.63365 R4 2.04627 -0.00097 0.00000 -0.00225 -0.00225 2.04402 R5 2.79689 -0.00041 0.00000 -0.00119 -0.00119 2.79570 R6 4.23652 0.00172 0.00000 0.04897 0.04898 4.28550 R7 2.04627 -0.00097 0.00000 -0.00225 -0.00225 2.04402 R8 2.79689 -0.00041 0.00000 -0.00119 -0.00119 2.79570 R9 4.23652 0.00172 0.00000 0.04899 0.04900 4.28552 R10 2.27305 -0.00110 0.00000 -0.00196 -0.00196 2.27109 R11 2.27305 -0.00110 0.00000 -0.00196 -0.00196 2.27109 R12 2.64749 -0.00069 0.00000 0.00368 0.00362 2.65112 R13 2.62984 0.00210 0.00000 -0.00104 -0.00107 2.62877 R14 2.05646 -0.00122 0.00000 -0.00297 -0.00297 2.05349 R15 2.62984 0.00210 0.00000 -0.00104 -0.00107 2.62877 R16 2.05646 -0.00122 0.00000 -0.00297 -0.00297 2.05349 R17 2.85226 0.00270 0.00000 0.01032 0.01034 2.86260 R18 2.05812 -0.00119 0.00000 -0.00314 -0.00314 2.05497 R19 2.92799 0.00320 0.00000 0.01613 0.01616 2.94415 R20 2.08018 -0.00158 0.00000 -0.00520 -0.00520 2.07497 R21 2.07444 -0.00157 0.00000 -0.00494 -0.00494 2.06950 R22 2.85226 0.00270 0.00000 0.01033 0.01034 2.86259 R23 2.07444 -0.00157 0.00000 -0.00494 -0.00494 2.06950 R24 2.08018 -0.00158 0.00000 -0.00520 -0.00520 2.07497 R25 2.05811 -0.00119 0.00000 -0.00314 -0.00314 2.05497 A1 1.90697 0.00215 0.00000 0.00310 0.00164 1.90861 A2 2.21058 0.00009 0.00000 0.00028 0.00039 2.21097 A3 1.87519 0.00033 0.00000 0.00166 0.00123 1.87643 A4 1.87315 -0.00007 0.00000 -0.00287 -0.00288 1.87027 A5 2.09568 -0.00065 0.00000 -0.00109 -0.00080 2.09489 A6 1.54836 0.00072 0.00000 0.01542 0.01535 1.56371 A7 1.72718 -0.00035 0.00000 -0.01726 -0.01711 1.71007 A8 2.21057 0.00009 0.00000 0.00029 0.00040 2.21097 A9 1.87519 0.00033 0.00000 0.00166 0.00123 1.87643 A10 1.87317 -0.00007 0.00000 -0.00288 -0.00290 1.87027 A11 2.09569 -0.00065 0.00000 -0.00109 -0.00080 2.09489 A12 1.54839 0.00072 0.00000 0.01540 0.01533 1.56372 A13 1.72712 -0.00035 0.00000 -0.01723 -0.01708 1.71004 A14 1.88259 -0.00146 0.00000 -0.00626 -0.00720 1.87540 A15 2.10653 0.00460 0.00000 0.01812 0.01859 2.12512 A16 2.29400 -0.00314 0.00000 -0.01185 -0.01138 2.28262 A17 1.88259 -0.00146 0.00000 -0.00626 -0.00720 1.87540 A18 2.10653 0.00460 0.00000 0.01812 0.01859 2.12512 A19 2.29400 -0.00314 0.00000 -0.01185 -0.01138 2.28261 A20 2.06910 0.00011 0.00000 -0.00029 -0.00036 2.06874 A21 2.09538 -0.00009 0.00000 -0.00404 -0.00441 2.09097 A22 2.09968 -0.00024 0.00000 -0.00332 -0.00367 2.09602 A23 2.06910 0.00011 0.00000 -0.00029 -0.00036 2.06874 A24 2.09538 -0.00009 0.00000 -0.00404 -0.00441 2.09097 A25 2.09968 -0.00024 0.00000 -0.00332 -0.00367 2.09601 A26 1.70492 0.00108 0.00000 0.02022 0.02030 1.72522 A27 1.64604 0.00018 0.00000 -0.00008 -0.00011 1.64593 A28 1.71211 0.00013 0.00000 0.00800 0.00806 1.72017 A29 2.09397 -0.00014 0.00000 -0.00584 -0.00592 2.08805 A30 2.08474 -0.00028 0.00000 -0.00761 -0.00791 2.07683 A31 2.03400 -0.00014 0.00000 0.00217 0.00210 2.03610 A32 1.97306 -0.00067 0.00000 -0.00436 -0.00442 1.96863 A33 1.87057 -0.00001 0.00000 -0.00290 -0.00289 1.86768 A34 1.92583 0.00015 0.00000 0.00304 0.00306 1.92889 A35 1.90949 0.00048 0.00000 -0.00130 -0.00134 1.90815 A36 1.93237 0.00051 0.00000 0.00770 0.00776 1.94013 A37 1.84712 -0.00046 0.00000 -0.00251 -0.00251 1.84461 A38 1.97305 -0.00067 0.00000 -0.00436 -0.00442 1.96863 A39 1.93237 0.00051 0.00000 0.00770 0.00776 1.94013 A40 1.90949 0.00048 0.00000 -0.00130 -0.00134 1.90815 A41 1.92584 0.00015 0.00000 0.00304 0.00306 1.92890 A42 1.87057 -0.00001 0.00000 -0.00290 -0.00289 1.86768 A43 1.84713 -0.00046 0.00000 -0.00251 -0.00251 1.84461 A44 1.70493 0.00108 0.00000 0.02021 0.02029 1.72522 A45 1.64604 0.00018 0.00000 -0.00008 -0.00011 1.64593 A46 1.71210 0.00013 0.00000 0.00801 0.00807 1.72017 A47 2.09396 -0.00014 0.00000 -0.00583 -0.00591 2.08805 A48 2.08474 -0.00028 0.00000 -0.00761 -0.00791 2.07684 A49 2.03401 -0.00014 0.00000 0.00217 0.00209 2.03610 D1 -0.06222 -0.00146 0.00000 -0.08495 -0.08498 -0.14720 D2 3.09061 -0.00099 0.00000 -0.08566 -0.08578 3.00483 D3 0.06221 0.00146 0.00000 0.08495 0.08498 0.14720 D4 -3.09061 0.00099 0.00000 0.08566 0.08578 -3.00483 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 2.66498 -0.00066 0.00000 0.00161 0.00162 2.66660 D7 -1.77511 -0.00095 0.00000 -0.01830 -0.01826 -1.79337 D8 -2.66500 0.00066 0.00000 -0.00161 -0.00163 -2.66662 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.84309 -0.00028 0.00000 -0.01991 -0.01988 1.82320 D11 1.77504 0.00095 0.00000 0.01833 0.01828 1.79333 D12 -1.84315 0.00028 0.00000 0.01994 0.01991 -1.82324 D13 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D14 -0.03773 -0.00083 0.00000 -0.05142 -0.05130 -0.08903 D15 3.11675 -0.00036 0.00000 -0.05250 -0.05247 3.06428 D16 -2.74005 -0.00044 0.00000 -0.05327 -0.05313 -2.79318 D17 0.41444 0.00003 0.00000 -0.05436 -0.05430 0.36014 D18 1.90724 -0.00095 0.00000 -0.06094 -0.06085 1.84639 D19 -1.22146 -0.00048 0.00000 -0.06203 -0.06202 -1.28348 D20 0.99174 -0.00059 0.00000 -0.00797 -0.00802 0.98372 D21 -1.12095 -0.00067 0.00000 -0.00540 -0.00548 -1.12643 D22 3.10970 -0.00058 0.00000 -0.00889 -0.00891 3.10079 D23 -3.05375 -0.00023 0.00000 -0.00244 -0.00236 -3.05611 D24 1.11674 -0.00031 0.00000 0.00012 0.00018 1.11691 D25 -0.93580 -0.00022 0.00000 -0.00336 -0.00325 -0.93905 D26 -0.95485 -0.00079 0.00000 -0.00207 -0.00185 -0.95670 D27 -3.06755 -0.00087 0.00000 0.00049 0.00069 -3.06686 D28 1.16310 -0.00078 0.00000 -0.00299 -0.00274 1.16036 D29 0.03774 0.00083 0.00000 0.05142 0.05130 0.08904 D30 -3.11675 0.00036 0.00000 0.05251 0.05247 -3.06427 D31 2.74005 0.00044 0.00000 0.05328 0.05314 2.79319 D32 -0.41443 -0.00003 0.00000 0.05437 0.05431 -0.36012 D33 -1.90723 0.00095 0.00000 0.06095 0.06085 -1.84638 D34 1.22147 0.00048 0.00000 0.06204 0.06202 1.28349 D35 -0.99164 0.00059 0.00000 0.00792 0.00797 -0.98367 D36 1.12105 0.00067 0.00000 0.00536 0.00543 1.12648 D37 -3.10959 0.00058 0.00000 0.00884 0.00886 -3.10073 D38 3.05385 0.00023 0.00000 0.00240 0.00231 3.05617 D39 -1.11665 0.00031 0.00000 -0.00017 -0.00022 -1.11687 D40 0.93589 0.00022 0.00000 0.00331 0.00320 0.93910 D41 0.95495 0.00079 0.00000 0.00203 0.00181 0.95675 D42 3.06763 0.00087 0.00000 -0.00053 -0.00073 3.06690 D43 -1.16301 0.00078 0.00000 0.00295 0.00270 -1.16032 D44 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D45 -2.93399 0.00120 0.00000 0.04162 0.04167 -2.89232 D46 2.93396 -0.00120 0.00000 -0.04161 -0.04165 2.89231 D47 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D48 1.14231 -0.00067 0.00000 -0.00976 -0.00988 1.13243 D49 -0.59465 -0.00150 0.00000 -0.02058 -0.02060 -0.61525 D50 2.95483 0.00007 0.00000 0.01001 0.00982 2.96465 D51 -1.79114 0.00051 0.00000 0.03204 0.03199 -1.75915 D52 2.75509 -0.00032 0.00000 0.02122 0.02127 2.77636 D53 0.02138 0.00125 0.00000 0.05181 0.05169 0.07307 D54 -1.14231 0.00067 0.00000 0.00976 0.00988 -1.13243 D55 0.59464 0.00150 0.00000 0.02059 0.02061 0.61525 D56 -2.95484 -0.00007 0.00000 -0.01001 -0.00981 -2.96465 D57 1.79114 -0.00051 0.00000 -0.03205 -0.03200 1.75914 D58 -2.75510 0.00032 0.00000 -0.02122 -0.02127 -2.77637 D59 -0.02139 -0.00125 0.00000 -0.05182 -0.05169 -0.07308 D60 1.20621 0.00016 0.00000 0.00428 0.00432 1.21053 D61 -2.97165 0.00035 0.00000 -0.00196 -0.00196 -2.97361 D62 -0.96835 -0.00013 0.00000 -0.00497 -0.00497 -0.97332 D63 -0.56420 -0.00119 0.00000 -0.01821 -0.01818 -0.58238 D64 1.54112 -0.00100 0.00000 -0.02445 -0.02446 1.51667 D65 -2.73876 -0.00148 0.00000 -0.02746 -0.02746 -2.76622 D66 2.97380 0.00037 0.00000 0.01368 0.01377 2.98757 D67 -1.20406 0.00056 0.00000 0.00744 0.00749 -1.19657 D68 0.79924 0.00008 0.00000 0.00443 0.00448 0.80373 D69 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 D70 -2.17105 -0.00009 0.00000 -0.00669 -0.00671 -2.17776 D71 2.08297 -0.00011 0.00000 -0.00733 -0.00735 2.07562 D72 -2.08309 0.00011 0.00000 0.00737 0.00740 -2.07569 D73 2.02910 0.00002 0.00000 0.00066 0.00066 2.02977 D74 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D75 2.17094 0.00009 0.00000 0.00674 0.00676 2.17769 D76 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D77 -2.02922 -0.00002 0.00000 -0.00062 -0.00062 -2.02984 D78 -1.20614 -0.00016 0.00000 -0.00431 -0.00434 -1.21048 D79 0.56428 0.00119 0.00000 0.01817 0.01814 0.58242 D80 -2.97372 -0.00037 0.00000 -0.01371 -0.01380 -2.98752 D81 0.96842 0.00013 0.00000 0.00495 0.00494 0.97336 D82 2.73884 0.00148 0.00000 0.02743 0.02743 2.76627 D83 -0.79917 -0.00008 0.00000 -0.00446 -0.00451 -0.80368 D84 2.97173 -0.00035 0.00000 0.00194 0.00194 2.97366 D85 -1.54104 0.00100 0.00000 0.02442 0.02442 -1.51661 D86 1.20414 -0.00056 0.00000 -0.00747 -0.00752 1.19662 Item Value Threshold Converged? Maximum Force 0.004595 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.115546 0.001800 NO RMS Displacement 0.019501 0.001200 NO Predicted change in Energy=-1.123805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.080368 0.000005 0.299677 2 6 0 -0.343165 -0.696829 -1.073723 3 6 0 -0.343155 0.696836 -1.073711 4 1 0 0.057783 -1.342931 -1.842982 5 1 0 0.057813 1.342946 -1.842953 6 6 0 -1.495237 1.141986 -0.259324 7 8 0 -1.924224 2.243417 -0.042145 8 6 0 -1.495251 -1.141975 -0.259338 9 8 0 -1.924248 -2.243404 -0.042170 10 6 0 0.897335 0.701404 1.477691 11 6 0 0.897350 -0.701506 1.477653 12 6 0 1.309901 -1.365882 0.327206 13 6 0 2.420705 -0.778972 -0.519157 14 6 0 2.420711 0.779006 -0.519091 15 6 0 1.309883 1.365851 0.327285 16 1 0 1.157680 -2.440244 0.255702 17 1 0 0.369934 -1.241640 2.259264 18 1 0 3.368962 -1.142433 -0.101579 19 1 0 2.375596 -1.174261 -1.539465 20 1 0 2.375643 1.174382 -1.539366 21 1 0 3.368955 1.142423 -0.101445 22 1 0 1.157638 2.440213 0.255835 23 1 0 0.369903 1.241483 2.259329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.321569 0.000000 3 C 2.321568 1.393665 0.000000 4 H 3.311518 1.081649 2.216569 0.000000 5 H 3.311521 2.216569 1.081649 2.685877 0.000000 6 C 1.399636 2.317705 1.479418 3.330864 2.227157 7 O 2.274669 3.494131 2.440455 4.475853 2.825284 8 C 1.399635 1.479419 2.317705 2.227157 3.330867 9 O 2.274669 2.440455 3.494130 2.825282 4.475856 10 C 3.278170 3.162849 2.836986 3.988862 3.484688 11 C 3.278193 2.836974 3.162859 3.484668 3.988863 12 C 3.655178 2.267788 2.991650 2.505602 3.689859 13 C 4.640792 2.820154 3.181896 2.766579 3.440673 14 C 4.640791 3.181936 2.820162 3.440746 2.766573 15 C 3.655147 2.991661 2.267798 3.689893 2.505621 16 H 4.054838 2.656954 3.723052 2.611195 4.463920 17 H 3.374262 3.451686 3.921086 4.115352 4.858568 18 H 5.582237 3.863097 4.255322 3.746544 4.491458 19 H 4.961548 2.799378 3.333097 2.343678 3.435193 20 H 4.961580 3.333192 2.799419 3.435334 2.343696 21 H 5.582217 4.255351 3.863109 4.491525 3.746561 22 H 4.054778 3.723059 2.656960 4.463955 2.611230 23 H 3.374216 3.921066 3.451703 4.858556 4.115387 6 7 8 9 10 6 C 0.000000 7 O 1.201810 0.000000 8 C 2.283961 3.419367 0.000000 9 O 3.419368 4.486822 1.201810 0.000000 10 C 2.989271 3.556530 3.484219 4.352379 0.000000 11 C 3.484255 4.352429 2.989262 3.556505 1.402910 12 C 3.808178 4.860352 2.874551 3.371379 2.401561 13 C 4.369462 5.314206 3.941318 4.609847 2.915403 14 C 3.941305 4.609820 4.369485 5.314234 2.512735 15 C 2.874530 3.371357 3.808161 4.860331 1.391086 16 H 4.487271 5.614582 2.998135 3.102540 3.380975 17 H 3.937490 4.765005 3.135635 3.400500 2.159728 18 H 5.376234 6.283736 4.866771 5.406823 3.464502 19 H 4.689042 5.693061 4.077159 4.676923 3.847935 20 H 4.077165 4.676897 4.689115 5.693147 3.392895 21 H 4.866754 5.406797 5.376236 6.283736 2.965987 22 H 2.998088 3.102482 4.487237 5.614544 2.141062 23 H 3.135644 3.400540 3.937430 4.764920 1.086659 11 12 13 14 15 11 C 0.000000 12 C 1.391086 0.000000 13 C 2.512740 1.514820 0.000000 14 C 2.915396 2.559426 1.557978 0.000000 15 C 2.401561 2.731732 2.559425 1.514820 0.000000 16 H 2.141062 1.087446 2.226087 3.543885 3.809809 17 H 1.086659 2.152167 3.484157 4.000994 3.378617 18 H 2.966017 2.115070 1.098029 2.182985 3.273411 19 H 3.392891 2.157982 1.095133 2.204189 3.327562 20 H 3.847949 3.327588 2.204189 1.095132 2.157983 21 H 3.464457 3.273384 2.182985 1.098029 2.115067 22 H 3.380975 3.809808 3.543883 2.226089 1.087446 23 H 2.159728 3.378616 4.001002 3.484152 2.152167 16 17 18 19 20 16 H 0.000000 17 H 2.464033 0.000000 18 H 2.588770 3.818062 0.000000 19 H 2.511703 4.296226 1.747943 0.000000 20 H 4.215593 4.928450 2.901990 2.348643 0.000000 21 H 4.225257 4.500093 2.284856 2.902015 1.747944 22 H 4.880457 4.265003 4.225287 4.215560 2.511695 23 H 4.265001 2.483123 4.500145 4.928434 4.296229 21 22 23 21 H 0.000000 22 H 2.588789 0.000000 23 H 3.818034 2.464035 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 8 0 -2.078321 0.000008 0.366846 2 6 0 -0.380604 -0.696833 -1.055071 3 6 0 -0.380596 0.696832 -1.055070 4 1 0 -0.001543 -1.342941 -1.835343 5 1 0 -0.001518 1.342936 -1.835335 6 6 0 -1.509216 1.141986 -0.208469 7 8 0 -1.931899 2.243418 0.020733 8 6 0 -1.509225 -1.141975 -0.208464 9 8 0 -1.931914 -2.243404 0.020743 10 6 0 0.931468 0.701421 1.460275 11 6 0 0.931485 -0.701489 1.460247 12 6 0 1.311376 -1.365873 0.298611 13 6 0 2.397828 -0.778967 -0.578796 14 6 0 2.397833 0.779011 -0.578742 15 6 0 1.311354 1.365860 0.298669 16 1 0 1.157198 -2.440236 0.231443 17 1 0 0.426358 -1.241617 2.256448 18 1 0 3.357503 -1.142423 -0.188167 19 1 0 2.323918 -1.174264 -1.597419 20 1 0 2.323963 1.174379 -1.597340 21 1 0 3.357496 1.142433 -0.188050 22 1 0 1.157150 2.440222 0.231540 23 1 0 0.426324 1.241506 2.256495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243441 0.8481618 0.6466044 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4372431615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683383165 A.U. after 13 cycles Convg = 0.5106D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.89D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.43D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.69D-03 1.61D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.98D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.64D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.74D-12 3.36D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.88D-15 1.14D-08. Inverted reduced A of dimension 414 with in-core refinement. Isotropic polarizability for W= 0.000000 110.20 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 8 0.000114029 0.000000031 0.000476943 2 6 0.000044438 -0.000146616 -0.000294924 3 6 0.000044115 0.000146671 -0.000294688 4 1 -0.000053347 -0.000009662 -0.000008451 5 1 -0.000053414 0.000009786 -0.000008392 6 6 -0.000028496 0.000152331 0.000145216 7 8 -0.000110832 -0.000034689 -0.000256021 8 6 -0.000028473 -0.000152516 0.000145150 9 8 -0.000110821 0.000034699 -0.000256013 10 6 0.000334460 0.000121266 0.000312027 11 6 0.000334605 -0.000121172 0.000312117 12 6 -0.000334511 0.000108212 -0.000093871 13 6 0.000067321 -0.000107241 -0.000076232 14 6 0.000067369 0.000107140 -0.000076130 15 6 -0.000334425 -0.000108250 -0.000093848 16 1 0.000095163 -0.000030080 0.000075534 17 1 -0.000110000 0.000027569 -0.000058564 18 1 -0.000000881 0.000021639 0.000010107 19 1 0.000039661 -0.000045476 0.000006551 20 1 0.000039501 0.000045395 0.000006566 21 1 -0.000000830 -0.000021574 0.000009955 22 1 0.000095319 0.000030098 0.000075506 23 1 -0.000109952 -0.000027560 -0.000058538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476943 RMS 0.000149608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177896 RMS 0.000063638 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.02307 0.00130 0.00287 0.00707 0.01004 Eigenvalues --- 0.01318 0.01393 0.01503 0.01719 0.01721 Eigenvalues --- 0.01974 0.02258 0.02581 0.02586 0.02999 Eigenvalues --- 0.03482 0.03728 0.04025 0.04150 0.04275 Eigenvalues --- 0.04408 0.04638 0.04785 0.05169 0.05949 Eigenvalues --- 0.06218 0.07105 0.07376 0.08105 0.08390 Eigenvalues --- 0.09319 0.10495 0.11725 0.11829 0.11999 Eigenvalues --- 0.13753 0.14331 0.17680 0.18684 0.23176 Eigenvalues --- 0.24242 0.25385 0.25701 0.27077 0.28231 Eigenvalues --- 0.29199 0.32556 0.32890 0.33648 0.33800 Eigenvalues --- 0.34006 0.34198 0.35927 0.35961 0.36088 Eigenvalues --- 0.36198 0.37321 0.37401 0.40967 0.42209 Eigenvalues --- 0.44136 0.90840 0.91747 Eigenvectors required to have negative eigenvalues: R6 R9 D6 D8 D55 1 -0.55635 -0.55634 -0.14726 0.14725 0.14128 D49 D63 D79 D58 D52 1 -0.14128 -0.13426 0.13425 0.12878 -0.12878 RFO step: Lambda0=5.264855668D-08 Lambda=-2.64758727D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277455 RMS(Int)= 0.00001621 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64493 0.00016 0.00000 0.00076 0.00076 2.64569 R2 2.64493 0.00016 0.00000 0.00076 0.00076 2.64569 R3 2.63365 0.00013 0.00000 0.00059 0.00059 2.63423 R4 2.04402 0.00000 0.00000 0.00003 0.00003 2.04405 R5 2.79570 0.00012 0.00000 0.00014 0.00014 2.79584 R6 4.28550 0.00018 0.00000 0.00103 0.00102 4.28652 R7 2.04402 0.00000 0.00000 0.00003 0.00003 2.04405 R8 2.79570 0.00012 0.00000 0.00015 0.00015 2.79584 R9 4.28552 0.00018 0.00000 0.00101 0.00101 4.28653 R10 2.27109 -0.00004 0.00000 -0.00014 -0.00014 2.27095 R11 2.27109 -0.00004 0.00000 -0.00014 -0.00014 2.27095 R12 2.65112 0.00006 0.00000 0.00030 0.00030 2.65142 R13 2.62877 0.00013 0.00000 0.00031 0.00031 2.62908 R14 2.05349 0.00000 0.00000 0.00002 0.00002 2.05351 R15 2.62877 0.00013 0.00000 0.00031 0.00031 2.62908 R16 2.05349 0.00000 0.00000 0.00002 0.00002 2.05351 R17 2.86260 0.00009 0.00000 0.00048 0.00048 2.86308 R18 2.05497 0.00001 0.00000 0.00008 0.00008 2.05506 R19 2.94415 0.00011 0.00000 0.00047 0.00048 2.94463 R20 2.07497 0.00000 0.00000 -0.00002 -0.00002 2.07495 R21 2.06950 0.00000 0.00000 -0.00003 -0.00003 2.06947 R22 2.86259 0.00009 0.00000 0.00048 0.00049 2.86308 R23 2.06950 0.00000 0.00000 -0.00003 -0.00003 2.06947 R24 2.07497 0.00000 0.00000 -0.00002 -0.00002 2.07495 R25 2.05497 0.00001 0.00000 0.00008 0.00008 2.05506 A1 1.90861 -0.00007 0.00000 -0.00120 -0.00123 1.90738 A2 2.21097 0.00000 0.00000 -0.00010 -0.00010 2.21087 A3 1.87643 -0.00001 0.00000 -0.00024 -0.00025 1.87618 A4 1.87027 -0.00002 0.00000 -0.00029 -0.00029 1.86998 A5 2.09489 -0.00001 0.00000 -0.00016 -0.00015 2.09474 A6 1.56371 0.00006 0.00000 0.00283 0.00282 1.56653 A7 1.71007 -0.00001 0.00000 -0.00190 -0.00190 1.70817 A8 2.21097 0.00000 0.00000 -0.00010 -0.00010 2.21087 A9 1.87643 -0.00001 0.00000 -0.00024 -0.00025 1.87618 A10 1.87027 -0.00002 0.00000 -0.00029 -0.00029 1.86998 A11 2.09489 -0.00001 0.00000 -0.00016 -0.00015 2.09474 A12 1.56372 0.00006 0.00000 0.00282 0.00281 1.56653 A13 1.71004 -0.00001 0.00000 -0.00188 -0.00188 1.70817 A14 1.87540 0.00004 0.00000 -0.00024 -0.00026 1.87514 A15 2.12512 0.00005 0.00000 0.00048 0.00049 2.12560 A16 2.28262 -0.00009 0.00000 -0.00021 -0.00020 2.28241 A17 1.87540 0.00004 0.00000 -0.00024 -0.00026 1.87514 A18 2.12512 0.00005 0.00000 0.00048 0.00049 2.12560 A19 2.28261 -0.00009 0.00000 -0.00021 -0.00020 2.28241 A20 2.06874 -0.00002 0.00000 -0.00038 -0.00038 2.06836 A21 2.09097 -0.00001 0.00000 -0.00043 -0.00044 2.09054 A22 2.09602 0.00001 0.00000 0.00002 0.00002 2.09603 A23 2.06874 -0.00002 0.00000 -0.00038 -0.00038 2.06836 A24 2.09097 -0.00001 0.00000 -0.00043 -0.00044 2.09054 A25 2.09601 0.00001 0.00000 0.00002 0.00002 2.09603 A26 1.72522 0.00012 0.00000 0.00240 0.00240 1.72762 A27 1.64593 -0.00003 0.00000 0.00011 0.00010 1.64603 A28 1.72017 0.00002 0.00000 0.00143 0.00143 1.72160 A29 2.08805 -0.00001 0.00000 -0.00061 -0.00061 2.08744 A30 2.07683 -0.00002 0.00000 -0.00047 -0.00048 2.07636 A31 2.03610 -0.00001 0.00000 -0.00062 -0.00062 2.03547 A32 1.96863 -0.00001 0.00000 -0.00038 -0.00038 1.96825 A33 1.86768 0.00000 0.00000 -0.00026 -0.00026 1.86741 A34 1.92889 0.00001 0.00000 0.00032 0.00032 1.92922 A35 1.90815 -0.00001 0.00000 -0.00043 -0.00043 1.90772 A36 1.94013 0.00002 0.00000 0.00069 0.00069 1.94082 A37 1.84461 -0.00001 0.00000 0.00004 0.00004 1.84465 A38 1.96863 -0.00001 0.00000 -0.00038 -0.00038 1.96825 A39 1.94013 0.00002 0.00000 0.00069 0.00069 1.94082 A40 1.90815 -0.00001 0.00000 -0.00043 -0.00043 1.90772 A41 1.92890 0.00001 0.00000 0.00032 0.00032 1.92922 A42 1.86768 0.00000 0.00000 -0.00026 -0.00026 1.86741 A43 1.84461 -0.00001 0.00000 0.00004 0.00004 1.84465 A44 1.72522 0.00012 0.00000 0.00239 0.00239 1.72762 A45 1.64593 -0.00003 0.00000 0.00010 0.00010 1.64603 A46 1.72017 0.00002 0.00000 0.00144 0.00144 1.72160 A47 2.08805 -0.00001 0.00000 -0.00060 -0.00060 2.08744 A48 2.07684 -0.00002 0.00000 -0.00047 -0.00048 2.07636 A49 2.03610 -0.00001 0.00000 -0.00063 -0.00063 2.03547 D1 -0.14720 -0.00012 0.00000 -0.01262 -0.01262 -0.15982 D2 3.00483 -0.00016 0.00000 -0.01536 -0.01536 2.98947 D3 0.14720 0.00012 0.00000 0.01262 0.01262 0.15982 D4 -3.00483 0.00016 0.00000 0.01537 0.01537 -2.98947 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 2.66660 -0.00005 0.00000 -0.00114 -0.00114 2.66547 D7 -1.79337 -0.00007 0.00000 -0.00346 -0.00346 -1.79683 D8 -2.66662 0.00005 0.00000 0.00116 0.00116 -2.66547 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.82320 -0.00003 0.00000 -0.00232 -0.00232 1.82089 D11 1.79333 0.00007 0.00000 0.00351 0.00351 1.79683 D12 -1.82324 0.00003 0.00000 0.00235 0.00235 -1.82089 D13 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D14 -0.08903 -0.00008 0.00000 -0.00767 -0.00767 -0.09671 D15 3.06428 -0.00012 0.00000 -0.01076 -0.01076 3.05352 D16 -2.79318 -0.00003 0.00000 -0.00664 -0.00664 -2.79981 D17 0.36014 -0.00008 0.00000 -0.00973 -0.00973 0.35041 D18 1.84639 -0.00010 0.00000 -0.00879 -0.00879 1.83760 D19 -1.28348 -0.00014 0.00000 -0.01188 -0.01188 -1.29536 D20 0.98372 -0.00003 0.00000 -0.00063 -0.00063 0.98309 D21 -1.12643 -0.00003 0.00000 -0.00046 -0.00046 -1.12689 D22 3.10079 -0.00002 0.00000 -0.00008 -0.00008 3.10071 D23 -3.05611 -0.00001 0.00000 0.00029 0.00030 -3.05582 D24 1.11691 -0.00001 0.00000 0.00046 0.00046 1.11738 D25 -0.93905 0.00000 0.00000 0.00084 0.00084 -0.93821 D26 -0.95670 -0.00001 0.00000 0.00044 0.00045 -0.95626 D27 -3.06686 -0.00001 0.00000 0.00061 0.00062 -3.06624 D28 1.16036 0.00000 0.00000 0.00099 0.00099 1.16136 D29 0.08904 0.00008 0.00000 0.00766 0.00766 0.09671 D30 -3.06427 0.00012 0.00000 0.01075 0.01075 -3.05352 D31 2.79319 0.00003 0.00000 0.00662 0.00662 2.79982 D32 -0.36012 0.00008 0.00000 0.00971 0.00971 -0.35041 D33 -1.84638 0.00010 0.00000 0.00878 0.00878 -1.83760 D34 1.28349 0.00014 0.00000 0.01187 0.01187 1.29536 D35 -0.98367 0.00003 0.00000 0.00057 0.00057 -0.98309 D36 1.12648 0.00003 0.00000 0.00041 0.00041 1.12690 D37 -3.10073 0.00002 0.00000 0.00003 0.00003 -3.10071 D38 3.05617 0.00001 0.00000 -0.00034 -0.00035 3.05582 D39 -1.11687 0.00001 0.00000 -0.00051 -0.00051 -1.11738 D40 0.93910 0.00000 0.00000 -0.00089 -0.00089 0.93821 D41 0.95675 0.00001 0.00000 -0.00049 -0.00049 0.95626 D42 3.06690 0.00001 0.00000 -0.00065 -0.00066 3.06625 D43 -1.16032 0.00000 0.00000 -0.00103 -0.00104 -1.16136 D44 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D45 -2.89232 0.00008 0.00000 0.00354 0.00354 -2.88879 D46 2.89231 -0.00008 0.00000 -0.00352 -0.00352 2.88879 D47 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D48 1.13243 -0.00005 0.00000 -0.00110 -0.00110 1.13133 D49 -0.61525 -0.00008 0.00000 -0.00252 -0.00252 -0.61777 D50 2.96465 0.00003 0.00000 0.00193 0.00193 2.96657 D51 -1.75915 0.00003 0.00000 0.00251 0.00251 -1.75664 D52 2.77636 0.00001 0.00000 0.00109 0.00109 2.77745 D53 0.07307 0.00012 0.00000 0.00554 0.00554 0.07861 D54 -1.13243 0.00005 0.00000 0.00110 0.00110 -1.13133 D55 0.61525 0.00008 0.00000 0.00252 0.00252 0.61777 D56 -2.96465 -0.00003 0.00000 -0.00192 -0.00192 -2.96657 D57 1.75914 -0.00003 0.00000 -0.00250 -0.00250 1.75664 D58 -2.77637 -0.00001 0.00000 -0.00109 -0.00109 -2.77745 D59 -0.07308 -0.00012 0.00000 -0.00553 -0.00553 -0.07861 D60 1.21053 0.00004 0.00000 0.00034 0.00034 1.21087 D61 -2.97361 0.00002 0.00000 -0.00060 -0.00060 -2.97422 D62 -0.97332 0.00001 0.00000 -0.00054 -0.00054 -0.97385 D63 -0.58238 -0.00008 0.00000 -0.00240 -0.00240 -0.58478 D64 1.51667 -0.00009 0.00000 -0.00334 -0.00334 1.51332 D65 -2.76622 -0.00010 0.00000 -0.00328 -0.00328 -2.76950 D66 2.98757 0.00004 0.00000 0.00190 0.00190 2.98948 D67 -1.19657 0.00002 0.00000 0.00096 0.00096 -1.19561 D68 0.80373 0.00001 0.00000 0.00103 0.00103 0.80476 D69 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D70 -2.17776 -0.00002 0.00000 -0.00063 -0.00063 -2.17840 D71 2.07562 -0.00002 0.00000 -0.00082 -0.00082 2.07479 D72 -2.07569 0.00002 0.00000 0.00090 0.00090 -2.07479 D73 2.02977 0.00000 0.00000 0.00023 0.00023 2.03000 D74 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D75 2.17769 0.00002 0.00000 0.00071 0.00071 2.17840 D76 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D77 -2.02984 0.00000 0.00000 -0.00015 -0.00015 -2.02999 D78 -1.21048 -0.00004 0.00000 -0.00038 -0.00038 -1.21087 D79 0.58242 0.00008 0.00000 0.00235 0.00235 0.58478 D80 -2.98752 -0.00004 0.00000 -0.00195 -0.00195 -2.98948 D81 0.97336 -0.00001 0.00000 0.00049 0.00049 0.97385 D82 2.76627 0.00010 0.00000 0.00322 0.00322 2.76949 D83 -0.80368 -0.00001 0.00000 -0.00108 -0.00108 -0.80476 D84 2.97366 -0.00002 0.00000 0.00055 0.00055 2.97422 D85 -1.51661 0.00009 0.00000 0.00329 0.00329 -1.51333 D86 1.19662 -0.00002 0.00000 -0.00102 -0.00102 1.19561 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.018650 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-1.323999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.072041 -0.000017 0.309546 2 6 0 -0.343623 -0.696971 -1.075104 3 6 0 -0.343624 0.697006 -1.075071 4 1 0 0.055091 -1.342979 -1.845624 5 1 0 0.055089 1.343051 -1.845560 6 6 0 -1.494380 1.141807 -0.258480 7 8 0 -1.928845 2.242367 -0.048312 8 6 0 -1.494378 -1.141812 -0.258534 9 8 0 -1.928841 -2.242383 -0.048418 10 6 0 0.898958 0.701491 1.478868 11 6 0 0.898959 -0.701577 1.478834 12 6 0 1.309237 -1.365573 0.327161 13 6 0 2.420710 -0.779108 -0.519093 14 6 0 2.420708 0.779122 -0.519056 15 6 0 1.309236 1.365544 0.327227 16 1 0 1.158418 -2.440253 0.256811 17 1 0 0.370271 -1.241296 2.259889 18 1 0 3.368591 -1.142105 -0.100288 19 1 0 2.376668 -1.175115 -1.539151 20 1 0 2.376665 1.175178 -1.539094 21 1 0 3.368589 1.142099 -0.100234 22 1 0 1.158415 2.440227 0.256930 23 1 0 0.370270 1.241172 2.259949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.321730 0.000000 3 C 2.321730 1.393977 0.000000 4 H 3.312551 1.081665 2.216814 0.000000 5 H 3.312551 2.216814 1.081665 2.686030 0.000000 6 C 1.400038 2.317805 1.479496 3.330772 2.227145 7 O 2.275270 3.493843 2.440348 4.474487 2.823980 8 C 1.400038 1.479496 2.317805 2.227145 3.330773 9 O 2.275269 2.440348 3.493843 2.823980 4.474487 10 C 3.268985 3.165830 2.840182 3.993021 3.489346 11 C 3.268985 2.840181 3.165830 3.489345 3.993021 12 C 3.646656 2.268330 2.992062 2.508861 3.691916 13 C 4.634483 2.820891 3.182698 2.770160 3.443724 14 C 4.634483 3.182698 2.820892 3.443725 2.770159 15 C 3.646656 2.992063 2.268332 3.691918 2.508863 16 H 4.048877 2.658789 3.724572 2.615640 4.466619 17 H 3.362960 3.453710 3.922833 4.118848 4.861368 18 H 5.574299 3.863799 4.255945 3.750443 4.494581 19 H 4.958785 2.800704 3.334696 2.347727 3.438717 20 H 4.958784 3.334696 2.800703 3.438718 2.347726 21 H 5.574299 4.255945 3.863799 4.494582 3.750443 22 H 4.048877 3.724573 2.658791 4.466621 2.615643 23 H 3.362960 3.922833 3.453711 4.861368 4.118849 6 7 8 9 10 6 C 0.000000 7 O 1.201733 0.000000 8 C 2.283619 3.418424 0.000000 9 O 3.418424 4.484750 1.201733 0.000000 10 C 2.990037 3.564133 3.484881 4.358377 0.000000 11 C 3.484881 4.358378 2.990036 3.564132 1.403068 12 C 3.806599 4.862446 2.872867 3.375649 2.401565 13 C 4.368725 5.316914 3.940477 4.613166 2.915433 14 C 3.940476 4.613166 4.368725 5.316914 2.512658 15 C 2.872868 3.375650 3.806600 4.862447 1.391248 16 H 4.487094 5.617048 2.998142 3.108616 3.381021 17 H 3.936786 4.769657 3.135166 3.408280 2.159612 18 H 5.374919 6.286507 4.865543 5.410738 3.462899 19 H 4.689697 5.695544 4.077510 4.679610 3.848859 20 H 4.077508 4.679609 4.689696 5.695544 3.393537 21 H 4.865543 5.410739 5.374920 6.286508 2.964250 22 H 2.998143 3.108616 4.487095 5.617048 2.140947 23 H 3.135167 3.408282 3.936785 4.769656 1.086671 11 12 13 14 15 11 C 0.000000 12 C 1.391248 0.000000 13 C 2.512658 1.515077 0.000000 14 C 2.915434 2.559525 1.558230 0.000000 15 C 2.401565 2.731117 2.559524 1.515077 0.000000 16 H 2.140947 1.087489 2.225940 3.543970 3.809435 17 H 1.086671 2.152334 3.484344 4.001114 3.378232 18 H 2.964249 2.115086 1.098018 2.182878 3.272921 19 H 3.393537 2.158425 1.095116 2.204898 3.328322 20 H 3.848859 3.328321 2.204898 1.095116 2.158425 21 H 3.462900 3.272922 2.182878 1.098018 2.115086 22 H 3.381021 3.809435 3.543969 2.225940 1.087489 23 H 2.159612 3.378232 4.001114 3.484344 2.152334 16 17 18 19 20 16 H 0.000000 17 H 2.463939 0.000000 18 H 2.587967 3.817093 0.000000 19 H 2.512008 4.296825 1.747949 0.000000 20 H 4.216722 4.929222 2.902391 2.350293 0.000000 21 H 4.224404 4.498963 2.284204 2.902391 1.747949 22 H 4.880480 4.264578 4.224403 4.216722 2.512008 23 H 4.264578 2.482467 4.498962 4.929222 4.296825 21 22 23 21 H 0.000000 22 H 2.587967 0.000000 23 H 3.817093 2.463939 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 8 0 -2.069577 0.000000 0.377790 2 6 0 -0.381784 -0.696988 -1.056083 3 6 0 -0.381784 0.696988 -1.056083 4 1 0 -0.005443 -1.343015 -1.837759 5 1 0 -0.005442 1.343015 -1.837759 6 6 0 -1.508526 1.141810 -0.206676 7 8 0 -1.936754 2.242375 0.015900 8 6 0 -1.508527 -1.141809 -0.206676 9 8 0 -1.936754 -2.242375 0.015901 10 6 0 0.933889 0.701533 1.460982 11 6 0 0.933889 -0.701535 1.460982 12 6 0 1.310804 -1.365559 0.297978 13 6 0 2.397425 -0.779115 -0.579972 14 6 0 2.397425 0.779115 -0.579972 15 6 0 1.310805 1.365558 0.297979 16 1 0 1.158020 -2.440240 0.232030 17 1 0 0.427931 -1.241235 2.256962 18 1 0 3.356983 -1.142102 -0.188652 19 1 0 2.324002 -1.175146 -1.598327 20 1 0 2.324002 1.175147 -1.598326 21 1 0 3.356983 1.142102 -0.188652 22 1 0 1.158021 2.440240 0.232033 23 1 0 0.427932 1.241233 2.256963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240532 0.8477632 0.6467257 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3731014847 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274985742. SCF Done: E(RB3LYP) = -612.683396759 A.U. after 10 cycles Convg = 0.4554D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.87D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.70D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.96D-15 1.07D-08. Inverted reduced A of dimension 413 with in-core refinement. Isotropic polarizability for W= 0.000000 110.24 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 8 -0.000007033 0.000000022 0.000013900 2 6 -0.000001753 -0.000001606 0.000002780 3 6 -0.000001792 0.000001616 0.000002819 4 1 -0.000007148 0.000000337 0.000001600 5 1 -0.000007135 -0.000000336 0.000001599 6 6 0.000000843 0.000002461 0.000007803 7 8 -0.000000180 -0.000001620 0.000009174 8 6 0.000000855 -0.000002487 0.000007807 9 8 -0.000000178 0.000001624 0.000009166 10 6 0.000006614 0.000001876 -0.000000199 11 6 0.000006610 -0.000001841 -0.000000156 12 6 0.000001588 -0.000000228 -0.000002591 13 6 -0.000001856 0.000000521 -0.000007652 14 6 -0.000001847 -0.000000522 -0.000007637 15 6 0.000001550 0.000000201 -0.000002579 16 1 0.000001903 -0.000000138 -0.000002097 17 1 0.000008785 0.000000135 0.000000847 18 1 -0.000000202 0.000000295 -0.000010487 19 1 -0.000005057 -0.000000329 -0.000006186 20 1 -0.000005048 0.000000317 -0.000006184 21 1 -0.000000206 -0.000000296 -0.000010481 22 1 0.000001906 0.000000138 -0.000002095 23 1 0.000008782 -0.000000142 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013900 RMS 0.000004573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003610 RMS 0.000000837 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.02305 0.00131 0.00286 0.00707 0.01013 Eigenvalues --- 0.01315 0.01396 0.01505 0.01719 0.01722 Eigenvalues --- 0.01973 0.02252 0.02581 0.02582 0.02999 Eigenvalues --- 0.03481 0.03732 0.04026 0.04148 0.04284 Eigenvalues --- 0.04410 0.04634 0.04779 0.05165 0.05939 Eigenvalues --- 0.06228 0.07092 0.07371 0.08082 0.08385 Eigenvalues --- 0.09313 0.10487 0.11708 0.11813 0.11992 Eigenvalues --- 0.13725 0.14322 0.17676 0.18667 0.23149 Eigenvalues --- 0.24206 0.25364 0.25673 0.27037 0.28195 Eigenvalues --- 0.29146 0.32558 0.32890 0.33618 0.33806 Eigenvalues --- 0.34003 0.34180 0.35916 0.35951 0.36083 Eigenvalues --- 0.36192 0.37322 0.37402 0.40921 0.42190 Eigenvalues --- 0.44089 0.90871 0.91785 Eigenvectors required to have negative eigenvalues: R6 R9 D6 D8 D55 1 -0.55712 -0.55712 -0.14703 0.14703 0.14079 D49 D63 D79 D58 D52 1 -0.14079 -0.13378 0.13378 0.12836 -0.12836 RFO step: Lambda0=7.526323315D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R2 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R3 2.63423 0.00000 0.00000 0.00000 0.00000 2.63424 R4 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R5 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R6 4.28652 0.00000 0.00000 0.00002 0.00002 4.28654 R7 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R8 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R9 4.28653 0.00000 0.00000 0.00001 0.00001 4.28654 R10 2.27095 0.00000 0.00000 0.00000 0.00000 2.27094 R11 2.27095 0.00000 0.00000 0.00000 0.00000 2.27094 R12 2.65142 0.00000 0.00000 0.00001 0.00001 2.65142 R13 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R14 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R15 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R16 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R17 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R18 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R19 2.94463 0.00000 0.00000 0.00000 0.00000 2.94462 R20 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R23 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R24 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R25 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 A1 1.90738 0.00000 0.00000 -0.00001 -0.00001 1.90737 A2 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A3 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A4 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A5 2.09474 0.00000 0.00000 -0.00001 -0.00001 2.09473 A6 1.56653 0.00000 0.00000 0.00000 0.00000 1.56653 A7 1.70817 0.00000 0.00000 0.00004 0.00004 1.70821 A8 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A9 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A10 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A11 2.09474 0.00000 0.00000 -0.00001 -0.00001 2.09473 A12 1.56653 0.00000 0.00000 0.00000 0.00000 1.56653 A13 1.70817 0.00000 0.00000 0.00004 0.00004 1.70821 A14 1.87514 0.00000 0.00000 0.00001 0.00001 1.87515 A15 2.12560 0.00000 0.00000 -0.00001 -0.00001 2.12560 A16 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A17 1.87514 0.00000 0.00000 0.00001 0.00001 1.87515 A18 2.12560 0.00000 0.00000 -0.00001 -0.00001 2.12560 A19 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A20 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A21 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A22 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A23 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A24 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A25 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A26 1.72762 0.00000 0.00000 0.00000 0.00000 1.72762 A27 1.64603 0.00000 0.00000 0.00000 0.00000 1.64603 A28 1.72160 0.00000 0.00000 0.00001 0.00001 1.72161 A29 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A30 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A31 2.03547 0.00000 0.00000 -0.00001 -0.00001 2.03547 A32 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A33 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A34 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A35 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A36 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A37 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A38 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A39 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A40 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A41 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A42 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A43 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A44 1.72762 0.00000 0.00000 0.00000 0.00000 1.72762 A45 1.64603 0.00000 0.00000 0.00000 0.00000 1.64603 A46 1.72160 0.00000 0.00000 0.00001 0.00001 1.72161 A47 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A48 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A49 2.03547 0.00000 0.00000 -0.00001 -0.00001 2.03547 D1 -0.15982 0.00000 0.00000 0.00003 0.00003 -0.15978 D2 2.98947 0.00000 0.00000 0.00001 0.00001 2.98948 D3 0.15982 0.00000 0.00000 -0.00003 -0.00003 0.15978 D4 -2.98947 0.00000 0.00000 -0.00001 -0.00001 -2.98948 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.66547 0.00000 0.00000 -0.00003 -0.00003 2.66543 D7 -1.79683 0.00000 0.00000 0.00001 0.00001 -1.79682 D8 -2.66547 0.00000 0.00000 0.00004 0.00004 -2.66543 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.82089 0.00000 0.00000 0.00004 0.00004 1.82093 D11 1.79683 0.00000 0.00000 -0.00001 -0.00001 1.79682 D12 -1.82089 0.00000 0.00000 -0.00004 -0.00004 -1.82093 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.09671 0.00000 0.00000 0.00002 0.00002 -0.09669 D15 3.05352 0.00000 0.00000 0.00000 0.00000 3.05352 D16 -2.79981 0.00000 0.00000 0.00005 0.00005 -2.79976 D17 0.35041 0.00000 0.00000 0.00003 0.00003 0.35044 D18 1.83760 0.00000 0.00000 0.00003 0.00003 1.83764 D19 -1.29536 0.00000 0.00000 0.00001 0.00001 -1.29535 D20 0.98309 0.00000 0.00000 0.00000 0.00000 0.98309 D21 -1.12689 0.00000 0.00000 0.00000 0.00000 -1.12690 D22 3.10071 0.00000 0.00000 0.00000 0.00000 3.10071 D23 -3.05582 0.00000 0.00000 -0.00001 -0.00001 -3.05583 D24 1.11738 0.00000 0.00000 -0.00001 -0.00001 1.11737 D25 -0.93821 0.00000 0.00000 0.00000 0.00000 -0.93821 D26 -0.95626 0.00000 0.00000 -0.00002 -0.00002 -0.95627 D27 -3.06624 0.00000 0.00000 -0.00001 -0.00001 -3.06626 D28 1.16136 0.00000 0.00000 -0.00001 -0.00001 1.16135 D29 0.09671 0.00000 0.00000 -0.00002 -0.00002 0.09669 D30 -3.05352 0.00000 0.00000 0.00000 0.00000 -3.05352 D31 2.79982 0.00000 0.00000 -0.00005 -0.00005 2.79976 D32 -0.35041 0.00000 0.00000 -0.00003 -0.00003 -0.35044 D33 -1.83760 0.00000 0.00000 -0.00003 -0.00003 -1.83764 D34 1.29536 0.00000 0.00000 -0.00001 -0.00001 1.29535 D35 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98309 D36 1.12690 0.00000 0.00000 0.00000 0.00000 1.12690 D37 -3.10071 0.00000 0.00000 -0.00001 -0.00001 -3.10071 D38 3.05582 0.00000 0.00000 0.00001 0.00001 3.05583 D39 -1.11738 0.00000 0.00000 0.00001 0.00001 -1.11737 D40 0.93821 0.00000 0.00000 0.00000 0.00000 0.93821 D41 0.95626 0.00000 0.00000 0.00001 0.00001 0.95627 D42 3.06625 0.00000 0.00000 0.00001 0.00001 3.06626 D43 -1.16136 0.00000 0.00000 0.00001 0.00001 -1.16135 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.88879 0.00000 0.00000 0.00000 0.00000 -2.88878 D46 2.88879 0.00000 0.00000 0.00000 0.00000 2.88878 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D49 -0.61777 0.00000 0.00000 0.00000 0.00000 -0.61776 D50 2.96657 0.00000 0.00000 0.00001 0.00001 2.96659 D51 -1.75664 0.00000 0.00000 0.00000 0.00000 -1.75664 D52 2.77745 0.00000 0.00000 0.00001 0.00001 2.77746 D53 0.07861 0.00000 0.00000 0.00001 0.00001 0.07862 D54 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D55 0.61777 0.00000 0.00000 0.00000 0.00000 0.61776 D56 -2.96657 0.00000 0.00000 -0.00001 -0.00001 -2.96659 D57 1.75664 0.00000 0.00000 0.00000 0.00000 1.75664 D58 -2.77745 0.00000 0.00000 -0.00001 -0.00001 -2.77746 D59 -0.07861 0.00000 0.00000 -0.00001 -0.00001 -0.07862 D60 1.21087 0.00000 0.00000 0.00000 0.00000 1.21087 D61 -2.97422 0.00000 0.00000 0.00000 0.00000 -2.97422 D62 -0.97385 0.00000 0.00000 -0.00001 -0.00001 -0.97386 D63 -0.58478 0.00000 0.00000 0.00000 0.00000 -0.58477 D64 1.51332 0.00000 0.00000 0.00000 0.00000 1.51332 D65 -2.76950 0.00000 0.00000 -0.00001 -0.00001 -2.76950 D66 2.98948 0.00000 0.00000 0.00001 0.00001 2.98948 D67 -1.19561 0.00000 0.00000 0.00000 0.00000 -1.19560 D68 0.80476 0.00000 0.00000 0.00000 0.00000 0.80476 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.17840 0.00000 0.00000 -0.00001 -0.00001 -2.17841 D71 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07479 D72 -2.07479 0.00000 0.00000 0.00001 0.00001 -2.07478 D73 2.03000 0.00000 0.00000 0.00000 0.00000 2.02999 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.17840 0.00000 0.00000 0.00001 0.00001 2.17841 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.02999 0.00000 0.00000 0.00000 0.00000 -2.02999 D78 -1.21087 0.00000 0.00000 0.00000 0.00000 -1.21087 D79 0.58478 0.00000 0.00000 0.00000 0.00000 0.58477 D80 -2.98948 0.00000 0.00000 -0.00001 -0.00001 -2.98948 D81 0.97385 0.00000 0.00000 0.00001 0.00001 0.97386 D82 2.76949 0.00000 0.00000 0.00001 0.00001 2.76950 D83 -0.80476 0.00000 0.00000 0.00000 0.00000 -0.80476 D84 2.97422 0.00000 0.00000 0.00001 0.00001 2.97422 D85 -1.51333 0.00000 0.00000 0.00000 0.00000 -1.51332 D86 1.19561 0.00000 0.00000 0.00000 0.00000 1.19560 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-4.924526D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4 -DE/DX = 0.0 ! ! R3 R(2,3) 1.394 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4795 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2683 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0817 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4795 -DE/DX = 0.0 ! ! R9 R(3,15) 2.2683 -DE/DX = 0.0 ! ! R10 R(6,7) 1.2017 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2017 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4031 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3912 -DE/DX = 0.0 ! ! R14 R(10,23) 1.0867 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3912 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0867 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R20 R(13,18) 1.098 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0951 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0951 -DE/DX = 0.0 ! ! R24 R(14,21) 1.098 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0875 -DE/DX = 0.0 ! ! A1 A(6,1,8) 109.2848 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.6733 -DE/DX = 0.0 ! ! A3 A(3,2,8) 107.4971 -DE/DX = 0.0 ! ! A4 A(3,2,12) 107.142 -DE/DX = 0.0 ! ! A5 A(4,2,8) 120.0196 -DE/DX = 0.0 ! ! A6 A(4,2,12) 89.7555 -DE/DX = 0.0 ! ! A7 A(8,2,12) 97.8708 -DE/DX = 0.0 ! ! A8 A(2,3,5) 126.6733 -DE/DX = 0.0 ! ! A9 A(2,3,6) 107.4971 -DE/DX = 0.0 ! ! A10 A(2,3,15) 107.142 -DE/DX = 0.0 ! ! A11 A(5,3,6) 120.0196 -DE/DX = 0.0 ! ! A12 A(5,3,15) 89.7555 -DE/DX = 0.0 ! ! A13 A(6,3,15) 97.8708 -DE/DX = 0.0 ! ! A14 A(1,6,3) 107.4374 -DE/DX = 0.0 ! ! A15 A(1,6,7) 121.7881 -DE/DX = 0.0 ! ! A16 A(3,6,7) 130.7727 -DE/DX = 0.0 ! ! A17 A(1,8,2) 107.4374 -DE/DX = 0.0 ! ! A18 A(1,8,9) 121.7881 -DE/DX = 0.0 ! ! A19 A(2,8,9) 130.7727 -DE/DX = 0.0 ! ! A20 A(11,10,15) 118.5084 -DE/DX = 0.0 ! ! A21 A(11,10,23) 119.7789 -DE/DX = 0.0 ! ! A22 A(15,10,23) 120.0938 -DE/DX = 0.0 ! ! A23 A(10,11,12) 118.5084 -DE/DX = 0.0 ! ! A24 A(10,11,17) 119.7789 -DE/DX = 0.0 ! ! A25 A(12,11,17) 120.0939 -DE/DX = 0.0 ! ! A26 A(2,12,11) 98.9851 -DE/DX = 0.0 ! ! A27 A(2,12,13) 94.3108 -DE/DX = 0.0 ! ! A28 A(2,12,16) 98.6407 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.6018 -DE/DX = 0.0 ! ! A30 A(11,12,16) 118.9664 -DE/DX = 0.0 ! ! A31 A(13,12,16) 116.6241 -DE/DX = 0.0 ! ! A32 A(12,13,14) 112.7724 -DE/DX = 0.0 ! ! A33 A(12,13,18) 106.995 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.5359 -DE/DX = 0.0 ! ! A35 A(14,13,18) 109.3042 -DE/DX = 0.0 ! ! A36 A(14,13,19) 111.2006 -DE/DX = 0.0 ! ! A37 A(18,13,19) 105.6909 -DE/DX = 0.0 ! ! A38 A(13,14,15) 112.7724 -DE/DX = 0.0 ! ! A39 A(13,14,20) 111.2006 -DE/DX = 0.0 ! ! A40 A(13,14,21) 109.3042 -DE/DX = 0.0 ! ! A41 A(15,14,20) 110.5359 -DE/DX = 0.0 ! ! A42 A(15,14,21) 106.995 -DE/DX = 0.0 ! ! A43 A(20,14,21) 105.6909 -DE/DX = 0.0 ! ! A44 A(3,15,10) 98.9851 -DE/DX = 0.0 ! ! A45 A(3,15,14) 94.3107 -DE/DX = 0.0 ! ! A46 A(3,15,22) 98.6407 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.6018 -DE/DX = 0.0 ! ! A48 A(10,15,22) 118.9664 -DE/DX = 0.0 ! ! A49 A(14,15,22) 116.6241 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -9.1568 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 171.284 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 9.1568 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -171.284 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 152.7199 -DE/DX = 0.0 ! ! D7 D(4,2,3,15) -102.951 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -152.7199 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,15) 104.3291 -DE/DX = 0.0 ! ! D11 D(12,2,3,5) 102.9509 -DE/DX = 0.0 ! ! D12 D(12,2,3,6) -104.3292 -DE/DX = 0.0 ! ! D13 D(12,2,3,15) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,8,1) -5.5409 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) 174.9538 -DE/DX = 0.0 ! ! D16 D(4,2,8,1) -160.4176 -DE/DX = 0.0 ! ! D17 D(4,2,8,9) 20.0771 -DE/DX = 0.0 ! ! D18 D(12,2,8,1) 105.2868 -DE/DX = 0.0 ! ! D19 D(12,2,8,9) -74.2185 -DE/DX = 0.0 ! ! D20 D(3,2,12,11) 56.3271 -DE/DX = 0.0 ! ! D21 D(3,2,12,13) -64.5663 -DE/DX = 0.0 ! ! D22 D(3,2,12,16) 177.6574 -DE/DX = 0.0 ! ! D23 D(4,2,12,11) -175.0856 -DE/DX = 0.0 ! ! D24 D(4,2,12,13) 64.021 -DE/DX = 0.0 ! ! D25 D(4,2,12,16) -53.7553 -DE/DX = 0.0 ! ! D26 D(8,2,12,11) -54.7894 -DE/DX = 0.0 ! ! D27 D(8,2,12,13) -175.6829 -DE/DX = 0.0 ! ! D28 D(8,2,12,16) 66.5409 -DE/DX = 0.0 ! ! D29 D(2,3,6,1) 5.5409 -DE/DX = 0.0 ! ! D30 D(2,3,6,7) -174.9538 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 160.4176 -DE/DX = 0.0 ! ! D32 D(5,3,6,7) -20.0771 -DE/DX = 0.0 ! ! D33 D(15,3,6,1) -105.2868 -DE/DX = 0.0 ! ! D34 D(15,3,6,7) 74.2185 -DE/DX = 0.0 ! ! D35 D(2,3,15,10) -56.3271 -DE/DX = 0.0 ! ! D36 D(2,3,15,14) 64.5664 -DE/DX = 0.0 ! ! D37 D(2,3,15,22) -177.6574 -DE/DX = 0.0 ! ! D38 D(5,3,15,10) 175.0856 -DE/DX = 0.0 ! ! D39 D(5,3,15,14) -64.0209 -DE/DX = 0.0 ! ! D40 D(5,3,15,22) 53.7553 -DE/DX = 0.0 ! ! D41 D(6,3,15,10) 54.7895 -DE/DX = 0.0 ! ! D42 D(6,3,15,14) 175.6829 -DE/DX = 0.0 ! ! D43 D(6,3,15,22) -66.5408 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) -165.5152 -DE/DX = 0.0 ! ! D46 D(23,10,11,12) 165.5152 -DE/DX = 0.0 ! ! D47 D(23,10,11,17) 0.0 -DE/DX = 0.0 ! ! D48 D(11,10,15,3) 64.8203 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) -35.3954 -DE/DX = 0.0 ! ! D50 D(11,10,15,22) 169.9721 -DE/DX = 0.0 ! ! D51 D(23,10,15,3) -100.648 -DE/DX = 0.0 ! ! D52 D(23,10,15,14) 159.1364 -DE/DX = 0.0 ! ! D53 D(23,10,15,22) 4.5038 -DE/DX = 0.0 ! ! D54 D(10,11,12,2) -64.8203 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 35.3954 -DE/DX = 0.0 ! ! D56 D(10,11,12,16) -169.9721 -DE/DX = 0.0 ! ! D57 D(17,11,12,2) 100.6479 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -159.1364 -DE/DX = 0.0 ! ! D59 D(17,11,12,16) -4.5039 -DE/DX = 0.0 ! ! D60 D(2,12,13,14) 69.3775 -DE/DX = 0.0 ! ! D61 D(2,12,13,18) -170.4101 -DE/DX = 0.0 ! ! D62 D(2,12,13,19) -55.7976 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) -33.5053 -DE/DX = 0.0 ! ! D64 D(11,12,13,18) 86.7071 -DE/DX = 0.0 ! ! D65 D(11,12,13,19) -158.6804 -DE/DX = 0.0 ! ! D66 D(16,12,13,14) 171.2843 -DE/DX = 0.0 ! ! D67 D(16,12,13,18) -68.5032 -DE/DX = 0.0 ! ! D68 D(16,12,13,19) 46.1092 -DE/DX = 0.0 ! ! D69 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D70 D(12,13,14,20) -124.8131 -DE/DX = 0.0 ! ! D71 D(12,13,14,21) 118.8768 -DE/DX = 0.0 ! ! D72 D(18,13,14,15) -118.8767 -DE/DX = 0.0 ! ! D73 D(18,13,14,20) 116.3102 -DE/DX = 0.0 ! ! D74 D(18,13,14,21) 0.0001 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 124.8131 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) 0.0001 -DE/DX = 0.0 ! ! D77 D(19,13,14,21) -116.3101 -DE/DX = 0.0 ! ! D78 D(13,14,15,3) -69.3775 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 33.5052 -DE/DX = 0.0 ! ! D80 D(13,14,15,22) -171.2843 -DE/DX = 0.0 ! ! D81 D(20,14,15,3) 55.7976 -DE/DX = 0.0 ! ! D82 D(20,14,15,10) 158.6803 -DE/DX = 0.0 ! ! D83 D(20,14,15,22) -46.1092 -DE/DX = 0.0 ! ! D84 D(21,14,15,3) 170.4101 -DE/DX = 0.0 ! ! D85 D(21,14,15,10) -86.7072 -DE/DX = 0.0 ! ! D86 D(21,14,15,22) 68.5032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.072041 -0.000017 0.309546 2 6 0 -0.343623 -0.696971 -1.075104 3 6 0 -0.343624 0.697006 -1.075071 4 1 0 0.055091 -1.342979 -1.845624 5 1 0 0.055089 1.343051 -1.845560 6 6 0 -1.494380 1.141807 -0.258480 7 8 0 -1.928845 2.242367 -0.048312 8 6 0 -1.494378 -1.141812 -0.258534 9 8 0 -1.928841 -2.242383 -0.048418 10 6 0 0.898958 0.701491 1.478868 11 6 0 0.898959 -0.701577 1.478834 12 6 0 1.309237 -1.365573 0.327161 13 6 0 2.420710 -0.779108 -0.519093 14 6 0 2.420708 0.779122 -0.519056 15 6 0 1.309236 1.365544 0.327227 16 1 0 1.158418 -2.440253 0.256811 17 1 0 0.370271 -1.241296 2.259889 18 1 0 3.368591 -1.142105 -0.100288 19 1 0 2.376668 -1.175115 -1.539151 20 1 0 2.376665 1.175178 -1.539094 21 1 0 3.368589 1.142099 -0.100234 22 1 0 1.158415 2.440227 0.256930 23 1 0 0.370270 1.241172 2.259949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.321730 0.000000 3 C 2.321730 1.393977 0.000000 4 H 3.312551 1.081665 2.216814 0.000000 5 H 3.312551 2.216814 1.081665 2.686030 0.000000 6 C 1.400038 2.317805 1.479496 3.330772 2.227145 7 O 2.275270 3.493843 2.440348 4.474487 2.823980 8 C 1.400038 1.479496 2.317805 2.227145 3.330773 9 O 2.275269 2.440348 3.493843 2.823980 4.474487 10 C 3.268985 3.165830 2.840182 3.993021 3.489346 11 C 3.268985 2.840181 3.165830 3.489345 3.993021 12 C 3.646656 2.268330 2.992062 2.508861 3.691916 13 C 4.634483 2.820891 3.182698 2.770160 3.443724 14 C 4.634483 3.182698 2.820892 3.443725 2.770159 15 C 3.646656 2.992063 2.268332 3.691918 2.508863 16 H 4.048877 2.658789 3.724572 2.615640 4.466619 17 H 3.362960 3.453710 3.922833 4.118848 4.861368 18 H 5.574299 3.863799 4.255945 3.750443 4.494581 19 H 4.958785 2.800704 3.334696 2.347727 3.438717 20 H 4.958784 3.334696 2.800703 3.438718 2.347726 21 H 5.574299 4.255945 3.863799 4.494582 3.750443 22 H 4.048877 3.724573 2.658791 4.466621 2.615643 23 H 3.362960 3.922833 3.453711 4.861368 4.118849 6 7 8 9 10 6 C 0.000000 7 O 1.201733 0.000000 8 C 2.283619 3.418424 0.000000 9 O 3.418424 4.484750 1.201733 0.000000 10 C 2.990037 3.564133 3.484881 4.358377 0.000000 11 C 3.484881 4.358378 2.990036 3.564132 1.403068 12 C 3.806599 4.862446 2.872867 3.375649 2.401565 13 C 4.368725 5.316914 3.940477 4.613166 2.915433 14 C 3.940476 4.613166 4.368725 5.316914 2.512658 15 C 2.872868 3.375650 3.806600 4.862447 1.391248 16 H 4.487094 5.617048 2.998142 3.108616 3.381021 17 H 3.936786 4.769657 3.135166 3.408280 2.159612 18 H 5.374919 6.286507 4.865543 5.410738 3.462899 19 H 4.689697 5.695544 4.077510 4.679610 3.848859 20 H 4.077508 4.679609 4.689696 5.695544 3.393537 21 H 4.865543 5.410739 5.374920 6.286508 2.964250 22 H 2.998143 3.108616 4.487095 5.617048 2.140947 23 H 3.135167 3.408282 3.936785 4.769656 1.086671 11 12 13 14 15 11 C 0.000000 12 C 1.391248 0.000000 13 C 2.512658 1.515077 0.000000 14 C 2.915434 2.559525 1.558230 0.000000 15 C 2.401565 2.731117 2.559524 1.515077 0.000000 16 H 2.140947 1.087489 2.225940 3.543970 3.809435 17 H 1.086671 2.152334 3.484344 4.001114 3.378232 18 H 2.964249 2.115086 1.098018 2.182878 3.272921 19 H 3.393537 2.158425 1.095116 2.204898 3.328322 20 H 3.848859 3.328321 2.204898 1.095116 2.158425 21 H 3.462900 3.272922 2.182878 1.098018 2.115086 22 H 3.381021 3.809435 3.543969 2.225940 1.087489 23 H 2.159612 3.378232 4.001114 3.484344 2.152334 16 17 18 19 20 16 H 0.000000 17 H 2.463939 0.000000 18 H 2.587967 3.817093 0.000000 19 H 2.512008 4.296825 1.747949 0.000000 20 H 4.216722 4.929222 2.902391 2.350293 0.000000 21 H 4.224404 4.498963 2.284204 2.902391 1.747949 22 H 4.880480 4.264578 4.224403 4.216722 2.512008 23 H 4.264578 2.482467 4.498962 4.929222 4.296825 21 22 23 21 H 0.000000 22 H 2.587967 0.000000 23 H 3.817093 2.463939 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 8 0 -2.069577 0.000000 0.377790 2 6 0 -0.381784 -0.696988 -1.056083 3 6 0 -0.381784 0.696988 -1.056083 4 1 0 -0.005443 -1.343015 -1.837759 5 1 0 -0.005442 1.343015 -1.837759 6 6 0 -1.508526 1.141810 -0.206676 7 8 0 -1.936754 2.242375 0.015900 8 6 0 -1.508527 -1.141809 -0.206676 9 8 0 -1.936754 -2.242375 0.015901 10 6 0 0.933889 0.701533 1.460982 11 6 0 0.933889 -0.701535 1.460982 12 6 0 1.310804 -1.365559 0.297978 13 6 0 2.397425 -0.779115 -0.579972 14 6 0 2.397425 0.779115 -0.579972 15 6 0 1.310805 1.365558 0.297979 16 1 0 1.158020 -2.440240 0.232030 17 1 0 0.427931 -1.241235 2.256962 18 1 0 3.356983 -1.142102 -0.188652 19 1 0 2.324002 -1.175146 -1.598327 20 1 0 2.324002 1.175147 -1.598326 21 1 0 3.356983 1.142102 -0.188652 22 1 0 1.158021 2.440240 0.232033 23 1 0 0.427932 1.241233 2.256963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240532 0.8477632 0.6467257 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45562 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94390 0.97259 0.99762 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07565 1.07801 1.08166 Alpha virt. eigenvalues -- 1.14950 1.15945 1.18250 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24277 1.31786 1.35075 1.35628 1.37408 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51625 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71425 1.72024 1.73008 1.76305 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79646 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84877 1.85992 1.86527 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95319 1.96030 1.98630 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05345 2.07178 2.08686 2.08814 Alpha virt. eigenvalues -- 2.13518 2.14459 2.22480 2.22563 2.25999 Alpha virt. eigenvalues -- 2.26701 2.29474 2.29541 2.31464 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57991 2.58156 2.62352 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67366 2.69213 2.69765 Alpha virt. eigenvalues -- 2.72641 2.81356 2.83420 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99340 3.03257 3.08486 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03892 4.09582 4.10947 4.17762 4.30262 Alpha virt. eigenvalues -- 4.34173 4.40755 4.41731 4.50919 4.54859 Alpha virt. eigenvalues -- 4.55468 4.74085 4.93954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.360698 -0.099417 -0.099417 0.002655 0.002655 0.215542 2 C -0.099417 5.397114 0.368476 0.356128 -0.030382 -0.030438 3 C -0.099417 0.368476 5.397114 -0.030382 0.356128 0.325398 4 H 0.002655 0.356128 -0.030382 0.527680 -0.002602 0.003712 5 H 0.002655 -0.030382 0.356128 -0.002602 0.527680 -0.026620 6 C 0.215542 -0.030438 0.325398 0.003712 -0.026620 4.305761 7 O -0.065070 0.003664 -0.074189 -0.000034 0.000418 0.610137 8 C 0.215542 0.325398 -0.030438 -0.026620 0.003712 -0.025545 9 O -0.065070 -0.074189 0.003664 0.000418 -0.000034 0.000059 10 C 0.003592 -0.030023 -0.003739 0.000618 0.000292 -0.002570 11 C 0.003592 -0.003740 -0.030023 0.000292 0.000618 -0.000913 12 C -0.002028 0.100679 -0.018696 -0.009885 0.000943 0.000234 13 C -0.000007 -0.012749 -0.010361 -0.003140 -0.000388 0.000133 14 C -0.000007 -0.010361 -0.012749 -0.000388 -0.003140 0.000742 15 C -0.002028 -0.018696 0.100679 0.000943 -0.009885 -0.005500 16 H 0.000070 -0.013644 0.001416 -0.000242 -0.000042 -0.000021 17 H -0.000306 0.000664 -0.000076 -0.000073 0.000007 -0.000066 18 H 0.000000 0.002101 0.000187 0.000061 0.000014 0.000002 19 H 0.000000 -0.005207 0.001199 0.004557 -0.000242 -0.000019 20 H 0.000000 0.001199 -0.005207 -0.000242 0.004557 0.000255 21 H 0.000000 0.000187 0.002101 0.000014 0.000061 -0.000028 22 H 0.000070 0.001416 -0.013643 -0.000042 -0.000242 -0.000207 23 H -0.000306 -0.000076 0.000664 0.000007 -0.000073 0.001552 7 8 9 10 11 12 1 O -0.065070 0.215542 -0.065070 0.003592 0.003592 -0.002028 2 C 0.003664 0.325398 -0.074189 -0.030023 -0.003740 0.100679 3 C -0.074189 -0.030438 0.003664 -0.003739 -0.030023 -0.018696 4 H -0.000034 -0.026620 0.000418 0.000618 0.000292 -0.009885 5 H 0.000418 0.003712 -0.000034 0.000292 0.000618 0.000943 6 C 0.610137 -0.025545 0.000059 -0.002570 -0.000913 0.000234 7 O 7.984617 0.000059 -0.000027 -0.002277 0.000144 0.000023 8 C 0.000059 4.305761 0.610137 -0.000913 -0.002570 -0.005500 9 O -0.000027 0.610137 7.984617 0.000144 -0.002277 -0.002598 10 C -0.002277 -0.000913 0.000144 4.895989 0.512289 -0.042802 11 C 0.000144 -0.002570 -0.002277 0.512289 4.895989 0.546449 12 C 0.000023 -0.005500 -0.002598 -0.042802 0.546449 4.989211 13 C 0.000000 0.000742 0.000089 -0.028368 -0.031222 0.372818 14 C 0.000089 0.000133 0.000000 -0.031222 -0.028368 -0.031954 15 C -0.002598 0.000234 0.000023 0.546449 -0.042802 -0.021651 16 H 0.000000 -0.000207 0.002778 0.006671 -0.038225 0.364727 17 H 0.000002 0.001552 0.000300 -0.045388 0.372197 -0.047015 18 H 0.000000 -0.000028 -0.000001 0.001668 -0.005806 -0.035599 19 H 0.000000 0.000255 0.000004 0.000743 0.003594 -0.033835 20 H 0.000004 -0.000019 0.000000 0.003594 0.000743 0.001400 21 H -0.000001 0.000002 0.000000 -0.005806 0.001668 0.001682 22 H 0.002778 -0.000021 0.000000 -0.038225 0.006671 0.000227 23 H 0.000300 -0.000066 0.000002 0.372197 -0.045388 0.005500 13 14 15 16 17 18 1 O -0.000007 -0.000007 -0.002028 0.000070 -0.000306 0.000000 2 C -0.012749 -0.010361 -0.018696 -0.013644 0.000664 0.002101 3 C -0.010361 -0.012749 0.100679 0.001416 -0.000076 0.000187 4 H -0.003140 -0.000388 0.000943 -0.000242 -0.000073 0.000061 5 H -0.000388 -0.003140 -0.009885 -0.000042 0.000007 0.000014 6 C 0.000133 0.000742 -0.005500 -0.000021 -0.000066 0.000002 7 O 0.000000 0.000089 -0.002598 0.000000 0.000002 0.000000 8 C 0.000742 0.000133 0.000234 -0.000207 0.001552 -0.000028 9 O 0.000089 0.000000 0.000023 0.002778 0.000300 -0.000001 10 C -0.028368 -0.031222 0.546449 0.006671 -0.045388 0.001668 11 C -0.031222 -0.028368 -0.042802 -0.038225 0.372197 -0.005806 12 C 0.372818 -0.031954 -0.021651 0.364727 -0.047015 -0.035599 13 C 5.061507 0.327555 -0.031954 -0.045640 0.005056 0.375138 14 C 0.327555 5.061507 0.372818 0.004711 -0.000087 -0.032128 15 C -0.031954 0.372818 4.989211 0.000227 0.005500 0.001682 16 H -0.045640 0.004711 0.000227 0.559470 -0.006575 -0.000719 17 H 0.005056 -0.000087 0.005500 -0.006575 0.557646 -0.000088 18 H 0.375138 -0.032128 0.001682 -0.000719 -0.000088 0.570710 19 H 0.364448 -0.029469 0.001400 -0.001301 -0.000151 -0.037924 20 H -0.029469 0.364448 -0.033835 -0.000143 0.000012 0.004233 21 H -0.032128 0.375138 -0.035599 -0.000094 -0.000002 -0.011443 22 H 0.004711 -0.045640 0.364727 -0.000004 -0.000121 -0.000094 23 H -0.000087 0.005056 -0.047015 -0.000121 -0.006169 -0.000002 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000070 -0.000306 2 C -0.005207 0.001199 0.000187 0.001416 -0.000076 3 C 0.001199 -0.005207 0.002101 -0.013643 0.000664 4 H 0.004557 -0.000242 0.000014 -0.000042 0.000007 5 H -0.000242 0.004557 0.000061 -0.000242 -0.000073 6 C -0.000019 0.000255 -0.000028 -0.000207 0.001552 7 O 0.000000 0.000004 -0.000001 0.002778 0.000300 8 C 0.000255 -0.000019 0.000002 -0.000021 -0.000066 9 O 0.000004 0.000000 0.000000 0.000000 0.000002 10 C 0.000743 0.003594 -0.005806 -0.038225 0.372197 11 C 0.003594 0.000743 0.001668 0.006671 -0.045388 12 C -0.033835 0.001400 0.001682 0.000227 0.005500 13 C 0.364448 -0.029469 -0.032128 0.004711 -0.000087 14 C -0.029469 0.364448 0.375138 -0.045640 0.005056 15 C 0.001400 -0.033835 -0.035599 0.364727 -0.047015 16 H -0.001301 -0.000143 -0.000094 -0.000004 -0.000121 17 H -0.000151 0.000012 -0.000002 -0.000121 -0.006169 18 H -0.037924 0.004233 -0.011443 -0.000094 -0.000002 19 H 0.587031 -0.009550 0.004233 -0.000143 0.000012 20 H -0.009550 0.587031 -0.037924 -0.001301 -0.000151 21 H 0.004233 -0.037924 0.570710 -0.000719 -0.000088 22 H -0.000143 -0.001301 -0.000719 0.559470 -0.006575 23 H 0.000012 -0.000151 -0.000088 -0.006575 0.557646 Mulliken atomic charges: 1 1 O -0.470761 2 C -0.228104 3 C -0.228104 4 H 0.176566 5 H 0.176566 6 C 0.628398 7 O -0.458038 8 C 0.628398 9 O -0.458038 10 C -0.112913 11 C -0.112913 12 C -0.132330 13 C -0.286685 14 C -0.286685 15 C -0.132330 16 H 0.166906 17 H 0.163182 18 H 0.168036 19 H 0.150363 20 H 0.150363 21 H 0.168036 22 H 0.166906 23 H 0.163182 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.470761 2 C -0.051538 3 C -0.051538 6 C 0.628398 7 O -0.458038 8 C 0.628398 9 O -0.458038 10 C 0.050269 11 C 0.050269 12 C 0.034576 13 C 0.031714 14 C 0.031714 15 C 0.034576 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.752022 2 C -0.140896 3 C -0.140897 4 H 0.043499 5 H 0.043499 6 C 1.079634 7 O -0.706658 8 C 1.079634 9 O -0.706658 10 C -0.096313 11 C -0.096313 12 C 0.114586 13 C 0.074764 14 C 0.074764 15 C 0.114586 16 H 0.003849 17 H 0.048043 18 H -0.024410 19 H -0.020087 20 H -0.020087 21 H -0.024410 22 H 0.003849 23 H 0.048043 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.752022 2 C -0.097397 3 C -0.097398 4 H 0.000000 5 H 0.000000 6 C 1.079634 7 O -0.706658 8 C 1.079634 9 O -0.706658 10 C -0.048270 11 C -0.048270 12 C 0.118435 13 C 0.030267 14 C 0.030267 15 C 0.118435 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1919.8839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9141 Y= 0.0000 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1737 YY= -82.0843 ZZ= -69.1611 XY= 0.0000 XZ= 0.6970 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6112 ZZ= 8.3119 XY= 0.0000 XZ= 0.6970 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7869 YYY= 0.0000 ZZZ= 1.7514 XYY= 27.6193 XXY= 0.0000 XXZ= -9.5767 XZZ= -7.9236 YZZ= 0.0000 YYZ= -1.0036 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6935 YYYY= -846.9424 ZZZZ= -371.7384 XXXY= 0.0000 XXXZ= 3.5593 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -14.3666 ZZZY= 0.0000 XXYY= -393.4633 XXZZ= -282.7862 YYZZ= -183.2091 XXYZ= 0.0000 YYXZ= -1.2255 ZZXY= 0.0000 N-N= 8.133731014847D+02 E-N=-3.054117290342D+03 KE= 6.071005326583D+02 Exact polarizability: 116.715 0.000 120.936 1.897 0.000 93.072 Approx polarizability: 182.088 0.000 232.690 16.761 0.000 170.737 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -447.0425 -14.2662 0.0006 0.0009 0.0010 4.4510 Low frequencies --- 11.2642 59.6523 118.3632 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -447.0419 59.6388 118.3416 Red. masses -- 7.5738 4.5306 6.0170 Frc consts -- 0.8918 0.0095 0.0496 IR Inten -- 1.4403 1.2847 0.2314 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 2 6 0.27 -0.08 0.25 0.01 0.05 -0.04 0.04 0.15 -0.02 3 6 0.27 0.08 0.25 -0.01 0.05 0.04 -0.04 0.15 0.02 4 1 -0.13 0.07 -0.08 0.08 0.10 -0.04 0.03 0.20 -0.07 5 1 -0.13 -0.07 -0.08 -0.08 0.10 0.04 -0.03 0.20 0.07 6 6 0.04 0.01 0.02 -0.01 -0.03 0.10 -0.10 0.05 -0.02 7 8 -0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 -0.10 8 6 0.04 -0.01 0.02 0.01 -0.03 -0.10 0.10 0.05 0.02 9 8 -0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 0.10 10 6 -0.01 -0.06 0.02 0.04 0.16 -0.07 0.10 -0.04 0.04 11 6 -0.01 0.06 0.02 -0.04 0.16 0.07 -0.10 -0.04 -0.04 12 6 -0.28 0.09 -0.24 -0.05 0.02 0.15 -0.18 -0.02 -0.08 13 6 -0.01 0.00 -0.01 0.01 -0.11 0.12 -0.04 -0.12 0.03 14 6 -0.01 0.00 -0.01 -0.01 -0.11 -0.12 0.04 -0.12 -0.03 15 6 -0.28 -0.09 -0.24 0.05 0.02 -0.15 0.18 -0.02 0.08 16 1 -0.16 0.07 -0.14 -0.12 0.03 0.23 -0.32 0.00 -0.14 17 1 0.23 -0.01 0.12 -0.09 0.27 0.11 -0.19 -0.01 -0.08 18 1 -0.10 -0.02 0.17 -0.02 -0.04 0.25 -0.11 -0.16 0.17 19 1 0.13 0.01 -0.02 0.08 -0.27 0.18 0.07 -0.15 0.03 20 1 0.13 -0.01 -0.02 -0.08 -0.27 -0.18 -0.07 -0.15 -0.03 21 1 -0.10 0.02 0.17 0.02 -0.04 -0.25 0.11 -0.16 -0.17 22 1 -0.16 -0.07 -0.14 0.12 0.03 -0.23 0.32 0.00 0.14 23 1 0.23 0.01 0.12 0.09 0.27 -0.11 0.19 -0.01 0.08 4 5 6 A A A Frequencies -- 126.1375 164.5534 175.4862 Red. masses -- 6.9821 4.9136 15.1602 Frc consts -- 0.0655 0.0784 0.2751 IR Inten -- 4.0317 0.0021 2.3967 Atom AN X Y Z X Y Z X Y Z 1 8 0.20 0.00 0.08 0.00 0.07 0.00 0.53 0.00 0.55 2 6 -0.03 0.00 -0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 3 6 -0.03 0.00 -0.17 0.05 0.10 0.08 0.00 0.00 -0.03 4 1 -0.06 -0.01 -0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 5 1 -0.06 0.01 -0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 6 6 0.12 0.01 0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 7 8 0.21 0.01 0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 8 6 0.12 -0.01 0.01 0.04 0.07 -0.02 0.08 0.02 0.06 9 8 0.21 -0.01 0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 10 6 -0.26 0.00 -0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 11 6 -0.26 0.00 -0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 12 6 -0.14 0.00 -0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 13 6 -0.04 0.00 0.06 0.14 -0.05 0.08 0.00 0.00 0.02 14 6 -0.04 0.00 0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 15 6 -0.14 0.00 -0.05 -0.23 -0.13 -0.12 -0.01 0.00 0.00 16 1 -0.15 0.01 -0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 17 1 -0.36 0.00 -0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 18 1 -0.09 0.00 0.17 0.19 0.16 0.15 -0.01 0.00 0.04 19 1 0.06 0.00 0.06 0.23 -0.18 0.13 0.02 0.00 0.02 20 1 0.06 0.00 0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 21 1 -0.09 0.00 0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 22 1 -0.15 -0.01 -0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 23 1 -0.36 0.00 -0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 208.6117 242.3428 365.1874 Red. masses -- 1.9732 3.9025 3.2797 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0723 2.7888 0.1419 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 2 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 3 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 4 1 0.01 0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 5 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 6 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 7 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 8 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 9 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 10 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 11 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 12 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 13 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 14 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 15 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 16 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 17 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 18 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 19 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 20 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 21 1 0.03 -0.22 0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 22 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 23 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 10 11 12 A A A Frequencies -- 409.0540 414.8553 537.5418 Red. masses -- 9.1851 6.2821 4.5709 Frc consts -- 0.9055 0.6370 0.7782 IR Inten -- 7.9881 1.0990 0.4756 Atom AN X Y Z X Y Z X Y Z 1 8 -0.20 0.00 0.24 0.00 0.06 0.00 0.00 -0.03 0.00 2 6 -0.18 0.02 0.07 0.25 -0.03 0.29 0.02 0.02 -0.01 3 6 -0.18 -0.02 0.07 -0.25 -0.03 -0.29 -0.02 0.02 0.01 4 1 -0.26 -0.01 0.06 0.20 -0.14 0.36 0.04 0.04 -0.02 5 1 -0.26 0.01 0.06 -0.20 -0.14 -0.36 -0.04 0.04 0.02 6 6 -0.08 0.02 0.09 -0.12 0.07 -0.13 -0.01 -0.02 0.00 7 8 0.25 0.22 -0.24 -0.03 0.06 0.14 0.03 0.00 -0.02 8 6 -0.08 -0.02 0.09 0.12 0.07 0.13 0.01 -0.02 0.00 9 8 0.25 -0.22 -0.24 0.03 0.06 -0.14 -0.03 0.00 0.02 10 6 0.06 0.00 -0.02 -0.11 -0.02 -0.03 0.06 0.16 0.20 11 6 0.06 0.00 -0.02 0.11 -0.02 0.03 -0.06 0.16 -0.20 12 6 -0.05 0.00 -0.06 0.02 -0.02 -0.03 0.13 0.03 -0.09 13 6 0.05 0.00 0.07 0.04 -0.08 -0.02 0.15 -0.16 -0.11 14 6 0.05 0.00 0.07 -0.04 -0.08 0.02 -0.15 -0.16 0.11 15 6 -0.05 0.00 -0.06 -0.02 -0.02 0.03 -0.13 0.03 0.09 16 1 -0.12 0.02 -0.11 0.04 -0.03 0.04 -0.06 0.05 0.08 17 1 0.10 0.02 0.01 0.23 -0.07 0.07 -0.23 0.06 -0.38 18 1 -0.02 0.00 0.23 0.04 -0.07 -0.03 0.21 -0.10 -0.18 19 1 0.20 0.00 0.05 0.02 -0.06 -0.03 0.11 -0.10 -0.13 20 1 0.20 0.00 0.05 -0.02 -0.06 0.03 -0.11 -0.10 0.13 21 1 -0.02 0.00 0.23 -0.04 -0.07 0.03 -0.21 -0.10 0.18 22 1 -0.12 -0.02 -0.11 -0.04 -0.03 -0.04 0.06 0.05 -0.08 23 1 0.10 -0.02 0.01 -0.23 -0.07 -0.07 0.23 0.06 0.38 13 14 15 A A A Frequencies -- 552.2485 593.1924 600.6144 Red. masses -- 3.0960 6.0100 4.7772 Frc consts -- 0.5563 1.2460 1.0153 IR Inten -- 0.4128 0.1648 5.8997 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 2 6 -0.02 -0.04 0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 3 6 0.02 -0.04 -0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 4 1 0.00 -0.15 0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 5 1 0.00 -0.15 -0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 6 6 -0.01 0.03 -0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 7 8 -0.04 0.00 0.05 -0.01 0.09 0.02 0.15 0.06 -0.10 8 6 0.01 0.03 0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 9 8 0.04 0.00 -0.05 -0.01 -0.09 0.02 -0.15 0.06 0.10 10 6 0.23 -0.04 0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 11 6 -0.23 -0.04 -0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 12 6 0.07 -0.05 0.10 0.02 0.31 0.01 0.01 -0.02 0.06 13 6 -0.02 0.08 0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 14 6 0.02 0.08 -0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 15 6 -0.07 -0.05 -0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 16 1 0.05 -0.04 -0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 17 1 -0.48 0.04 -0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 18 1 0.06 0.06 -0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 19 1 -0.21 0.09 0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 20 1 0.21 0.09 -0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 21 1 -0.06 0.06 0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 22 1 -0.05 -0.04 0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 23 1 0.48 0.04 0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 16 17 18 A A A Frequencies -- 625.2125 717.7857 730.7813 Red. masses -- 9.3283 8.0406 4.1085 Frc consts -- 2.1484 2.4408 1.2927 IR Inten -- 3.6267 22.4896 17.4004 Atom AN X Y Z X Y Z X Y Z 1 8 0.22 0.00 -0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 2 6 0.01 -0.05 0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 3 6 0.01 0.05 0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 4 1 0.26 0.22 -0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 5 1 0.26 -0.22 -0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 6 6 -0.04 0.33 -0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 7 8 -0.10 0.35 0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 8 6 -0.04 -0.33 -0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 9 8 -0.10 -0.35 0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 10 6 0.02 0.00 -0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 11 6 0.02 0.00 -0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 12 6 0.02 -0.14 0.01 0.02 0.00 0.02 0.00 0.00 0.00 13 6 -0.05 -0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.00 14 6 -0.05 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 15 6 0.02 0.14 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 16 1 0.11 -0.16 0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 17 1 0.06 0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 18 1 -0.02 0.04 0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 19 1 0.00 0.03 0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 20 1 0.00 -0.03 0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 21 1 -0.02 -0.04 0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 22 1 0.11 0.16 0.09 0.12 0.03 0.11 0.15 0.03 0.09 23 1 0.06 -0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 19 20 21 A A A Frequencies -- 746.9490 759.7832 814.3304 Red. masses -- 1.2784 8.4073 1.2311 Frc consts -- 0.4202 2.8595 0.4810 IR Inten -- 15.5486 1.8917 30.7560 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 -0.01 0.02 0.00 0.13 0.05 0.21 -0.02 0.02 -0.01 3 6 -0.01 -0.02 0.00 -0.13 0.05 -0.21 -0.02 -0.02 -0.01 4 1 0.14 -0.01 0.11 0.28 0.11 0.23 0.34 -0.10 0.28 5 1 0.14 0.01 0.11 -0.28 0.11 -0.23 0.34 0.10 0.28 6 6 0.04 0.02 0.04 0.38 0.05 0.32 0.02 0.01 0.02 7 8 -0.02 0.01 -0.01 -0.08 -0.06 -0.09 -0.01 0.00 0.00 8 6 0.04 -0.02 0.04 -0.38 0.05 -0.32 0.02 -0.01 0.02 9 8 -0.02 -0.01 -0.01 0.08 -0.06 0.09 -0.01 0.00 0.00 10 6 0.06 0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 -0.01 11 6 0.06 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 -0.01 12 6 -0.01 0.03 0.00 0.02 0.00 0.02 0.01 0.05 -0.01 13 6 -0.01 -0.02 0.00 0.04 0.00 0.00 -0.05 0.03 -0.04 14 6 -0.01 0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 -0.04 15 6 -0.01 -0.03 0.00 -0.02 0.00 -0.02 0.01 -0.05 -0.01 16 1 -0.40 0.11 -0.25 0.00 0.00 -0.01 0.10 0.04 0.02 17 1 -0.41 0.06 -0.23 -0.07 0.00 -0.01 0.13 -0.08 0.03 18 1 0.01 -0.01 -0.02 0.08 0.01 -0.10 -0.11 0.21 0.29 19 1 -0.03 -0.01 0.00 -0.06 0.01 0.00 0.27 -0.20 0.02 20 1 -0.03 0.01 0.00 0.06 0.01 0.00 0.27 0.20 0.02 21 1 0.01 0.01 -0.02 -0.08 0.01 0.10 -0.11 -0.21 0.29 22 1 -0.40 -0.11 -0.25 0.00 0.00 0.01 0.10 -0.04 0.02 23 1 -0.41 -0.06 -0.23 0.07 0.00 0.01 0.13 0.08 0.03 22 23 24 A A A Frequencies -- 838.6499 847.2416 863.6677 Red. masses -- 2.7126 1.5549 1.3079 Frc consts -- 1.1241 0.6576 0.5748 IR Inten -- 0.6743 0.5543 20.6867 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 -0.03 -0.02 -0.02 0.01 -0.03 3 6 -0.01 0.00 0.00 0.01 -0.03 0.02 -0.02 -0.01 -0.03 4 1 0.08 -0.04 0.08 0.00 -0.04 0.00 0.34 -0.13 0.27 5 1 0.08 0.04 0.08 0.00 -0.04 0.00 0.34 0.13 0.27 6 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.01 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.04 -0.01 -0.07 -0.05 -0.04 -0.09 -0.04 0.01 -0.01 11 6 0.04 0.01 -0.07 0.05 -0.04 0.09 -0.04 -0.01 -0.01 12 6 0.05 0.11 -0.05 0.02 0.07 0.02 -0.05 -0.02 -0.01 13 6 -0.08 0.16 0.14 0.07 -0.02 0.00 0.07 -0.03 0.01 14 6 -0.08 -0.16 0.14 -0.07 -0.02 0.00 0.07 0.03 0.01 15 6 0.05 -0.11 -0.05 -0.02 0.07 -0.02 -0.05 0.02 -0.01 16 1 0.26 0.09 -0.12 -0.46 0.16 -0.33 -0.14 -0.01 -0.03 17 1 0.05 -0.04 -0.10 -0.26 0.02 -0.06 0.27 -0.03 0.17 18 1 -0.06 -0.09 -0.14 0.14 -0.02 -0.16 0.07 -0.25 -0.20 19 1 -0.32 0.40 0.07 -0.11 -0.01 0.01 -0.14 0.17 -0.06 20 1 -0.32 -0.40 0.07 0.11 -0.01 -0.01 -0.14 -0.17 -0.06 21 1 -0.06 0.09 -0.14 -0.14 -0.02 0.16 0.07 0.25 -0.20 22 1 0.26 -0.09 -0.12 0.46 0.16 0.33 -0.14 0.01 -0.03 23 1 0.05 0.04 -0.10 0.26 0.02 0.06 0.27 0.03 0.17 25 26 27 A A A Frequencies -- 893.8489 902.4773 915.4856 Red. masses -- 8.3367 3.5703 2.5879 Frc consts -- 3.9244 1.7133 1.2779 IR Inten -- 4.5968 135.7398 13.2513 Atom AN X Y Z X Y Z X Y Z 1 8 0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 2 6 -0.31 0.04 0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 3 6 -0.31 -0.04 0.28 0.01 0.02 0.03 -0.06 0.01 0.01 4 1 -0.29 0.15 0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 5 1 -0.29 -0.15 0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 6 6 0.01 -0.08 -0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 7 8 0.07 -0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 8 6 0.01 0.08 -0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 9 8 0.07 0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 10 6 -0.03 0.01 -0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 11 6 -0.03 -0.01 -0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 12 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 13 6 0.03 -0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 14 6 0.03 0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 15 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 16 1 -0.06 0.01 -0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 17 1 0.17 -0.04 0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 18 1 0.00 -0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 19 1 0.01 0.02 -0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 20 1 0.01 -0.02 -0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 21 1 0.00 0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 22 1 -0.06 -0.01 -0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 23 1 0.17 0.04 0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 28 29 30 A A A Frequencies -- 939.0489 983.4972 988.9962 Red. masses -- 1.4660 1.7896 1.2803 Frc consts -- 0.7617 1.0199 0.7378 IR Inten -- 0.3015 5.7640 4.2287 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 2 6 -0.07 0.01 -0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 3 6 0.07 0.01 0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 4 1 0.39 -0.19 0.38 0.10 -0.06 0.09 0.03 -0.18 0.14 5 1 -0.39 -0.19 -0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 6 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 7 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.03 0.00 0.13 -0.04 -0.02 0.05 -0.03 0.00 11 6 0.01 0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 12 6 -0.03 -0.08 0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 13 6 0.02 0.03 -0.05 0.07 -0.04 -0.02 0.02 -0.04 0.00 14 6 -0.02 0.03 0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 15 6 0.03 -0.08 -0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 16 1 -0.24 -0.05 -0.01 0.05 0.08 -0.03 0.35 -0.07 0.41 17 1 0.04 0.09 0.06 0.51 -0.12 0.37 -0.27 0.11 -0.16 18 1 0.01 0.11 0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 19 1 0.20 0.12 -0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 20 1 -0.20 0.12 0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 21 1 -0.01 0.11 -0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 22 1 0.24 -0.05 0.01 -0.05 0.08 0.03 0.35 0.07 0.41 23 1 -0.04 0.09 -0.06 -0.51 -0.12 -0.37 -0.27 -0.11 -0.16 31 32 33 A A A Frequencies -- 1024.4585 1029.0894 1053.0668 Red. masses -- 1.6596 2.6730 1.8127 Frc consts -- 1.0262 1.6678 1.1844 IR Inten -- 1.7066 2.4737 7.7566 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.03 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.04 3 6 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 4 1 -0.10 0.05 -0.11 0.01 -0.15 0.11 0.26 -0.02 0.10 5 1 0.10 0.05 0.11 0.01 0.15 0.11 -0.26 -0.02 -0.10 6 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.05 0.10 -0.01 0.10 0.13 -0.05 0.00 0.03 11 6 0.00 0.05 -0.10 -0.01 -0.10 0.13 0.05 0.00 -0.03 12 6 0.04 -0.07 0.02 -0.05 -0.13 -0.04 -0.08 -0.02 -0.05 13 6 -0.04 0.03 0.08 0.04 0.15 -0.05 0.07 0.01 0.13 14 6 0.04 0.03 -0.08 0.04 -0.15 -0.05 -0.07 0.01 -0.13 15 6 -0.04 -0.07 -0.02 -0.05 0.13 -0.04 0.08 -0.02 0.05 16 1 -0.44 0.02 -0.26 0.25 -0.17 -0.24 0.21 -0.07 0.16 17 1 0.37 -0.05 0.07 -0.23 -0.06 0.04 -0.02 0.01 -0.07 18 1 0.02 0.03 -0.07 0.04 0.17 -0.03 0.22 -0.07 -0.32 19 1 -0.16 0.02 0.10 0.21 0.31 -0.13 -0.35 0.13 0.11 20 1 0.16 0.02 -0.10 0.21 -0.31 -0.13 0.35 0.13 -0.11 21 1 -0.02 0.03 0.07 0.04 -0.17 -0.03 -0.22 -0.07 0.32 22 1 0.44 0.02 0.26 0.25 0.17 -0.24 -0.21 -0.07 -0.16 23 1 -0.37 -0.05 -0.07 -0.23 0.06 0.04 0.02 0.01 0.07 34 35 36 A A A Frequencies -- 1063.0489 1084.0563 1114.5857 Red. masses -- 1.2494 2.4698 1.7506 Frc consts -- 0.8319 1.7101 1.2813 IR Inten -- 6.4597 35.3732 0.7821 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 2 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 3 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 4 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 0.02 -0.01 5 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 -0.02 -0.01 6 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 8 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 9 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 10 6 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 -0.10 -0.05 11 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.10 -0.05 12 6 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.04 0.01 0.07 13 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 0.04 0.11 -0.03 14 6 0.01 -0.01 -0.01 0.04 0.00 0.03 0.04 -0.11 -0.03 15 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.07 16 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 -0.26 0.03 0.24 17 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 -0.03 0.44 0.14 18 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 0.10 0.27 -0.06 19 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 0.11 0.16 -0.05 20 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 0.11 -0.16 -0.05 21 1 -0.03 0.08 0.01 0.07 0.02 -0.08 0.10 -0.27 -0.06 22 1 0.12 0.03 0.08 0.05 0.02 0.04 -0.26 -0.03 0.24 23 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.44 0.14 37 38 39 A A A Frequencies -- 1187.0403 1192.3980 1236.3666 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0125 IR Inten -- 1.0507 2.0902 19.0408 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 4 1 -0.03 0.01 -0.03 0.06 0.02 0.01 0.08 0.04 0.00 5 1 0.03 0.01 0.03 0.06 -0.02 0.01 0.08 -0.04 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 11 6 0.01 -0.04 -0.03 -0.01 0.02 0.01 0.01 -0.02 0.00 12 6 -0.03 0.04 0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.03 13 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.02 0.00 0.04 14 6 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.04 15 6 0.03 0.04 -0.06 0.00 0.00 -0.02 -0.04 0.01 -0.03 16 1 -0.28 0.05 0.47 0.25 -0.02 -0.32 0.02 -0.03 0.12 17 1 0.07 -0.36 -0.21 -0.08 0.41 0.23 0.02 -0.18 -0.10 18 1 0.04 0.11 -0.01 0.03 0.00 -0.03 0.29 0.43 -0.24 19 1 0.03 0.05 -0.03 -0.15 -0.27 0.12 -0.18 -0.23 0.14 20 1 -0.03 0.05 0.03 -0.15 0.27 0.12 -0.18 0.23 0.14 21 1 -0.04 0.11 0.01 0.03 0.00 -0.03 0.29 -0.43 -0.24 22 1 0.28 0.05 -0.47 0.25 0.02 -0.32 0.02 0.03 0.12 23 1 -0.07 -0.36 0.21 -0.08 -0.41 0.23 0.02 0.18 -0.10 40 41 42 A A A Frequencies -- 1266.9186 1291.2301 1318.7711 Red. masses -- 7.5855 1.0896 1.9935 Frc consts -- 7.1735 1.0703 2.0427 IR Inten -- 254.4356 1.4086 3.5676 Atom AN X Y Z X Y Z X Y Z 1 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.14 -0.07 0.10 0.00 0.00 0.01 -0.02 -0.04 -0.01 3 6 -0.14 0.07 0.10 0.00 0.00 -0.01 -0.02 0.04 -0.01 4 1 -0.20 -0.24 0.22 0.00 0.04 -0.03 0.13 0.06 -0.02 5 1 -0.20 0.24 0.22 0.00 0.04 0.03 0.13 -0.06 -0.02 6 6 0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 7 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 8 6 0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 0.02 9 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.06 0.06 11 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.03 0.06 0.06 12 6 0.01 -0.01 -0.03 0.02 0.00 0.02 0.07 0.02 -0.08 13 6 0.00 -0.01 0.02 0.04 0.01 0.04 -0.06 -0.13 0.04 14 6 0.00 0.01 0.02 -0.04 0.01 -0.04 -0.06 0.13 0.04 15 6 0.01 0.01 -0.03 -0.02 0.00 -0.02 0.07 -0.02 -0.08 16 1 -0.03 -0.01 0.08 -0.03 0.01 0.02 0.04 0.01 0.03 17 1 0.02 -0.09 -0.04 -0.01 -0.03 -0.02 -0.05 0.15 0.12 18 1 0.11 0.18 -0.09 -0.18 -0.49 0.13 0.16 0.29 -0.13 19 1 -0.03 -0.02 0.03 0.11 0.42 -0.13 0.24 0.42 -0.19 20 1 -0.03 0.02 0.03 -0.11 0.42 0.13 0.24 -0.42 -0.19 21 1 0.11 -0.18 -0.09 0.18 -0.49 -0.13 0.16 -0.29 -0.13 22 1 -0.03 0.01 0.08 0.03 0.01 -0.02 0.04 -0.01 0.03 23 1 0.02 0.09 -0.04 0.01 -0.03 0.02 -0.05 -0.15 0.12 43 44 45 A A A Frequencies -- 1340.4154 1371.5977 1407.2427 Red. masses -- 1.8405 1.3197 1.5851 Frc consts -- 1.9483 1.4628 1.8494 IR Inten -- 0.5794 0.4873 2.6842 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 4 1 0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 -0.03 0.01 5 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 -0.03 -0.01 6 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.06 -0.01 11 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.06 0.01 12 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.07 -0.04 0.08 13 6 0.01 0.01 -0.01 0.05 0.08 -0.04 0.07 0.05 -0.06 14 6 -0.01 0.01 0.01 -0.05 0.08 0.04 -0.07 0.05 0.06 15 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.07 -0.04 -0.08 16 1 0.01 0.00 0.00 -0.18 -0.01 0.27 0.18 -0.05 -0.32 17 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 0.06 -0.39 -0.25 18 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 -0.08 -0.19 0.09 19 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 -0.12 -0.24 0.06 20 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 0.12 -0.24 -0.06 21 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 0.08 -0.19 -0.09 22 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 -0.18 -0.05 0.32 23 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 -0.06 -0.39 0.25 46 47 48 A A A Frequencies -- 1436.7023 1482.4189 1516.1164 Red. masses -- 3.0452 1.9541 1.1118 Frc consts -- 3.7034 2.5302 1.5058 IR Inten -- 26.2559 3.3217 3.4187 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 3 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 4 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 0.01 0.00 0.00 5 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 -0.01 0.00 0.00 6 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 7 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 9 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 -0.01 -0.01 0.03 11 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 0.01 -0.01 -0.03 12 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 0.01 0.02 13 6 0.00 -0.07 0.00 0.01 -0.04 -0.02 0.03 -0.04 -0.03 14 6 0.00 0.07 0.00 0.01 0.04 -0.02 -0.03 -0.04 0.03 15 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 0.01 -0.02 16 1 0.22 0.03 -0.14 0.27 0.00 -0.46 0.02 0.01 -0.03 17 1 0.01 0.09 0.06 0.08 -0.21 -0.23 -0.01 0.07 0.02 18 1 0.14 0.24 -0.06 0.08 0.10 -0.05 -0.07 0.23 0.42 19 1 0.09 0.22 -0.12 0.12 0.14 -0.10 -0.44 0.22 -0.07 20 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 0.44 0.22 0.07 21 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 0.07 0.23 -0.42 22 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 -0.02 0.01 0.03 23 1 0.01 -0.09 0.06 0.08 0.21 -0.23 0.01 0.07 -0.02 49 50 51 A A A Frequencies -- 1535.5168 1558.3390 1589.4430 Red. masses -- 1.3474 2.6252 3.3582 Frc consts -- 1.8717 3.7561 4.9986 IR Inten -- 7.8772 3.2432 9.4529 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.11 0.01 0.01 0.00 0.00 3 6 0.00 0.05 0.00 0.00 0.11 0.01 -0.01 0.00 0.00 4 1 0.05 0.02 -0.05 0.03 0.03 -0.10 -0.03 0.00 -0.02 5 1 0.05 -0.02 -0.05 0.03 -0.03 -0.10 0.03 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.08 -0.03 0.02 0.21 -0.07 -0.08 -0.11 0.20 11 6 0.00 -0.08 -0.03 0.02 -0.21 -0.07 0.08 -0.11 -0.20 12 6 0.00 0.02 0.02 -0.03 0.08 0.05 -0.09 0.08 0.19 13 6 0.04 -0.04 -0.03 -0.03 -0.01 0.02 0.01 0.00 -0.02 14 6 0.04 0.04 -0.03 -0.03 0.01 0.02 -0.01 0.00 0.02 15 6 0.00 -0.02 0.02 -0.03 -0.08 0.05 0.09 0.08 -0.19 16 1 0.01 0.02 0.03 -0.01 0.08 0.08 0.17 0.09 -0.23 17 1 -0.02 0.08 0.07 -0.03 0.21 0.19 0.00 0.44 0.11 18 1 -0.05 0.25 0.41 0.10 -0.10 -0.35 0.04 -0.08 -0.15 19 1 -0.42 0.23 -0.08 0.42 -0.07 0.00 0.25 -0.02 -0.04 20 1 -0.42 -0.23 -0.08 0.42 0.07 0.00 -0.25 -0.02 0.04 21 1 -0.05 -0.25 0.41 0.10 0.10 -0.35 -0.04 -0.08 0.15 22 1 0.01 -0.02 0.03 -0.01 -0.08 0.08 -0.17 0.09 0.23 23 1 -0.02 -0.08 0.07 -0.03 -0.21 0.19 0.00 0.44 -0.11 52 53 54 A A A Frequencies -- 1853.8590 1913.3600 3034.4549 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8346 27.0302 5.8054 IR Inten -- 570.0281 271.4983 16.8442 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 2 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 3 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 4 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 5 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 6 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 7 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 8 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 9 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 15 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 17 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 0.25 19 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.18 20 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 0.18 21 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 -0.25 22 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 23 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6111 3076.2697 3095.5005 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8546 9.0364 30.9175 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.03 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 14 6 -0.04 -0.03 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.57 -0.20 0.25 0.16 -0.06 0.05 0.23 -0.09 0.08 19 1 -0.03 -0.09 -0.25 0.05 0.24 0.63 0.05 0.23 0.61 20 1 -0.03 0.09 -0.25 -0.05 0.24 -0.63 0.05 -0.23 0.61 21 1 0.57 0.20 0.25 -0.16 -0.06 -0.05 0.23 0.09 0.08 22 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 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 -- 3185.4256 3189.8671 3200.6283 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6073 1.0671 10.2780 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 5 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.02 -0.03 0.01 -0.01 -0.02 -0.02 0.02 0.04 11 6 -0.02 -0.02 0.03 0.01 0.01 -0.02 0.02 0.02 -0.04 12 6 0.01 0.05 0.00 -0.01 -0.06 0.00 0.01 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.05 0.00 -0.01 0.06 0.00 -0.01 0.04 0.00 16 1 -0.08 -0.53 -0.03 0.10 0.64 0.04 -0.07 -0.45 -0.03 17 1 0.21 0.23 -0.34 -0.13 -0.14 0.20 -0.25 -0.26 0.40 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 20 1 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.08 -0.53 0.03 0.10 -0.64 0.04 0.07 -0.45 0.03 23 1 -0.21 0.23 0.34 -0.13 0.14 0.20 0.25 -0.26 -0.40 61 62 63 A A A Frequencies -- 3212.0462 3250.6591 3265.0288 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6825 0.8540 0.6251 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 1 0.00 0.00 0.00 -0.25 0.42 0.51 -0.25 0.42 0.50 5 1 0.00 0.00 0.00 0.25 0.42 -0.51 -0.25 -0.42 0.50 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.27 0.02 0.00 0.02 0.00 0.00 0.01 0.00 17 1 0.30 0.32 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.04 -0.27 0.02 0.00 0.02 0.00 0.00 -0.01 0.00 23 1 0.30 -0.32 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.397652128.826922790.58210 X 0.99985 0.00000 -0.01722 Y 0.00000 1.00000 0.00000 Z 0.01722 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84776 0.64673 1 imaginary frequencies ignored. Zero-point vibrational energy 475887.0 (Joules/Mol) 113.73972 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.81 170.27 181.48 236.76 252.49 (Kelvin) 300.15 348.68 525.42 588.54 596.88 773.40 794.56 853.47 864.15 899.54 1032.73 1051.43 1074.69 1093.16 1171.64 1206.63 1218.99 1242.62 1286.05 1298.46 1317.18 1351.08 1415.03 1422.94 1473.97 1480.63 1515.13 1529.49 1559.71 1603.64 1707.88 1715.59 1778.85 1822.81 1857.79 1897.42 1928.56 1973.42 2024.71 2067.09 2132.87 2181.35 2209.26 2242.10 2286.85 2667.29 2752.89 4365.90 4389.14 4426.06 4453.73 4583.11 4589.50 4604.98 4621.41 4676.97 4697.64 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.460 34.847 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187692D-66 -66.726554 -153.643568 Total V=0 0.441715D+17 16.645142 38.326857 Vib (Bot) 0.189696D-80 -80.721941 -185.869138 Vib (Bot) 1 0.346271D+01 0.539416 1.242050 Vib (Bot) 2 0.172750D+01 0.237419 0.546677 Vib (Bot) 3 0.161776D+01 0.208914 0.481041 Vib (Bot) 4 0.122683D+01 0.088784 0.204433 Vib (Bot) 5 0.114630D+01 0.059299 0.136540 Vib (Bot) 6 0.952614D+00 -0.021083 -0.048545 Vib (Bot) 7 0.808238D+00 -0.092461 -0.212898 Vib (Bot) 8 0.500167D+00 -0.300885 -0.692814 Vib (Bot) 9 0.432821D+00 -0.363691 -0.837430 Vib (Bot) 10 0.424913D+00 -0.371700 -0.855871 Vib (Bot) 11 0.295425D+00 -0.529553 -1.219342 Vib (Bot) 12 0.283556D+00 -0.547360 -1.260344 Vib (Bot) 13 0.253483D+00 -0.596051 -1.372458 Vib (Bot) 14 0.248455D+00 -0.604753 -1.392495 Vib (V=0) 0.446432D+03 2.649755 6.101287 Vib (V=0) 1 0.399862D+01 0.601910 1.385949 Vib (V=0) 2 0.229841D+01 0.361427 0.832216 Vib (V=0) 3 0.219326D+01 0.341091 0.785391 Vib (V=0) 4 0.182481D+01 0.261216 0.601473 Vib (V=0) 5 0.175060D+01 0.243187 0.559960 Vib (V=0) 6 0.157586D+01 0.197518 0.454801 Vib (V=0) 7 0.145039D+01 0.161486 0.371835 Vib (V=0) 8 0.120722D+01 0.081788 0.188324 Vib (V=0) 9 0.116131D+01 0.064949 0.149551 Vib (V=0) 10 0.115616D+01 0.063019 0.145107 Vib (V=0) 11 0.108075D+01 0.033727 0.077659 Vib (V=0) 12 0.107481D+01 0.031331 0.072142 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105943D+07 6.025071 13.873239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000007033 0.000000022 0.000013900 2 6 -0.000001753 -0.000001606 0.000002780 3 6 -0.000001792 0.000001616 0.000002819 4 1 -0.000007148 0.000000337 0.000001600 5 1 -0.000007135 -0.000000336 0.000001599 6 6 0.000000843 0.000002461 0.000007803 7 8 -0.000000180 -0.000001620 0.000009174 8 6 0.000000855 -0.000002487 0.000007807 9 8 -0.000000178 0.000001624 0.000009166 10 6 0.000006614 0.000001876 -0.000000199 11 6 0.000006610 -0.000001841 -0.000000156 12 6 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,0.00076414,0.00079921,0.00025281,-0.00059137,0.00002077,0.00001010,0. 00033232,-0.00008595,0.10515698,-0.09656250,-0.20082621,-0.00139875,-0 .00020414,0.00459839,0.00341972,0.00096145,0.00332312,-0.00062280,0.00 029956,-0.00008201,0.00016739,0.00390024,-0.00078210,0.01645548,-0.014 03110,-0.01204128,0.00001145,0.00017336,0.00020626,-0.00198006,-0.0000 6566,-0.00050230,-0.00003850,-0.00008335,0.00003361,-0.00003121,-0.000 00603,-0.00007329,0.00093443,-0.00026508,-0.00032105,0.00041117,-0.000 15456,-0.00037386,-0.00202398,-0.00033840,-0.00022909,-0.11952288,0.10 636250,0.20767761\\0.00000703,-0.00000002,-0.00001390,0.00000175,0.000 00161,-0.00000278,0.00000179,-0.00000162,-0.00000282,0.00000715,-0.000 00034,-0.00000160,0.00000713,0.00000034,-0.00000160,-0.00000084,-0.000 00246,-0.00000780,0.00000018,0.00000162,-0.00000917,-0.00000086,0.0000 0249,-0.00000781,0.00000018,-0.00000162,-0.00000917,-0.00000661,-0.000 00188,0.00000020,-0.00000661,0.00000184,0.00000016,-0.00000159,0.00000 023,0.00000259,0.00000186,-0.00000052,0.00000765,0.00000185,0.00000052 ,0.00000764,-0.00000155,-0.00000020,0.00000258,-0.00000190,0.00000014, 0.00000210,-0.00000879,-0.00000014,-0.00000085,0.00000020,-0.00000030, 0.00001049,0.00000506,0.00000033,0.00000619,0.00000505,-0.00000032,0.0 0000618,0.00000021,0.00000030,0.00001048,-0.00000191,-0.00000014,0.000 00209,-0.00000878,0.00000014,-0.00000085\\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 2 hours 20 minutes 57.2 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 16 18:40:00 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 O,0,-2.0720409895,-0.0000165434,0.3095461194 C,0,-0.3436228589,-0.6969708962,-1.0751041401 C,0,-0.3436239503,0.6970059076,-1.0750712659 H,0,0.0550910967,-1.3429787862,-1.845623764 H,0,0.0550894708,1.34305098,-1.8455599537 C,0,-1.49437955,1.1418070269,-0.2584800053 O,0,-1.9288447249,2.2423669213,-0.0483122 C,0,-1.4943780302,-1.1418122447,-0.2585339724 O,0,-1.9288414747,-2.24238278,-0.0484182529 C,0,0.8989582027,0.70149138,1.4788680255 C,0,0.8989589495,-0.7015770877,1.4788338957 C,0,1.3092370937,-1.3655731369,0.3271605127 C,0,2.4207096169,-0.7791082174,-0.5190931421 C,0,2.4207084696,0.7791215892,-0.5190556783 C,0,1.3092357434,1.3655439976,0.3272270518 H,0,1.1584182707,-2.4402531588,0.2568112598 H,0,0.3702709131,-1.2412957836,2.2598885457 H,0,3.3685907805,-1.1421047577,-0.1002883864 H,0,2.3766678957,-1.1751152463,-1.5391506191 H,0,2.3766652574,1.1751777525,-1.5390940169 H,0,3.3685894964,1.1420993826,-0.1002343313 H,0,1.158415131,2.4402271689,0.2569297709 H,0,0.3702696107,1.2411715623,2.2599489171 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.394 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4795 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2683 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0817 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4795 calculate D2E/DX2 analytically ! ! R9 R(3,15) 2.2683 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.2017 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2017 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4031 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3912 calculate D2E/DX2 analytically ! ! R14 R(10,23) 1.0867 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3912 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.098 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.0951 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0951 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.098 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 109.2848 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 126.6733 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 107.4971 calculate D2E/DX2 analytically ! ! A4 A(3,2,12) 107.142 calculate D2E/DX2 analytically ! ! A5 A(4,2,8) 120.0196 calculate D2E/DX2 analytically ! ! A6 A(4,2,12) 89.7555 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 97.8708 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 126.6733 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 107.4971 calculate D2E/DX2 analytically ! ! A10 A(2,3,15) 107.142 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 120.0196 calculate D2E/DX2 analytically ! ! A12 A(5,3,15) 89.7555 calculate D2E/DX2 analytically ! ! A13 A(6,3,15) 97.8708 calculate D2E/DX2 analytically ! ! A14 A(1,6,3) 107.4374 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 121.7881 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 130.7727 calculate D2E/DX2 analytically ! ! A17 A(1,8,2) 107.4374 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 121.7881 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 130.7727 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 118.5084 calculate D2E/DX2 analytically ! ! A21 A(11,10,23) 119.7789 calculate D2E/DX2 analytically ! ! A22 A(15,10,23) 120.0938 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 118.5084 calculate D2E/DX2 analytically ! ! A24 A(10,11,17) 119.7789 calculate D2E/DX2 analytically ! ! A25 A(12,11,17) 120.0939 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 98.9851 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 94.3108 calculate D2E/DX2 analytically ! ! A28 A(2,12,16) 98.6407 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.6018 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 118.9664 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 116.6241 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 112.7724 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 106.995 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.5359 calculate D2E/DX2 analytically ! ! A35 A(14,13,18) 109.3042 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 111.2006 calculate D2E/DX2 analytically ! ! A37 A(18,13,19) 105.6909 calculate D2E/DX2 analytically ! ! A38 A(13,14,15) 112.7724 calculate D2E/DX2 analytically ! ! A39 A(13,14,20) 111.2006 calculate D2E/DX2 analytically ! ! A40 A(13,14,21) 109.3042 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 110.5359 calculate D2E/DX2 analytically ! ! A42 A(15,14,21) 106.995 calculate D2E/DX2 analytically ! ! A43 A(20,14,21) 105.6909 calculate D2E/DX2 analytically ! ! A44 A(3,15,10) 98.9851 calculate D2E/DX2 analytically ! ! A45 A(3,15,14) 94.3107 calculate D2E/DX2 analytically ! ! A46 A(3,15,22) 98.6407 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 119.6018 calculate D2E/DX2 analytically ! ! A48 A(10,15,22) 118.9664 calculate D2E/DX2 analytically ! ! A49 A(14,15,22) 116.6241 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -9.1568 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) 171.284 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 9.1568 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) -171.284 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 152.7199 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,15) -102.951 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,5) -152.7199 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,15) 104.3291 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,5) 102.9509 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,6) -104.3292 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,1) -5.5409 calculate D2E/DX2 analytically ! ! D15 D(3,2,8,9) 174.9538 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,1) -160.4176 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,9) 20.0771 calculate D2E/DX2 analytically ! ! D18 D(12,2,8,1) 105.2868 calculate D2E/DX2 analytically ! ! D19 D(12,2,8,9) -74.2185 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,11) 56.3271 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,13) -64.5663 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,16) 177.6574 calculate D2E/DX2 analytically ! ! D23 D(4,2,12,11) -175.0856 calculate D2E/DX2 analytically ! ! D24 D(4,2,12,13) 64.021 calculate D2E/DX2 analytically ! ! D25 D(4,2,12,16) -53.7553 calculate D2E/DX2 analytically ! ! D26 D(8,2,12,11) -54.7894 calculate D2E/DX2 analytically ! ! D27 D(8,2,12,13) -175.6829 calculate D2E/DX2 analytically ! ! D28 D(8,2,12,16) 66.5409 calculate D2E/DX2 analytically ! ! D29 D(2,3,6,1) 5.5409 calculate D2E/DX2 analytically ! ! D30 D(2,3,6,7) -174.9538 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,1) 160.4176 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,7) -20.0771 calculate D2E/DX2 analytically ! ! D33 D(15,3,6,1) -105.2868 calculate D2E/DX2 analytically ! ! D34 D(15,3,6,7) 74.2185 calculate D2E/DX2 analytically ! ! D35 D(2,3,15,10) -56.3271 calculate D2E/DX2 analytically ! ! D36 D(2,3,15,14) 64.5664 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,22) -177.6574 calculate D2E/DX2 analytically ! ! D38 D(5,3,15,10) 175.0856 calculate D2E/DX2 analytically ! ! D39 D(5,3,15,14) -64.0209 calculate D2E/DX2 analytically ! ! D40 D(5,3,15,22) 53.7553 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,10) 54.7895 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,14) 175.6829 calculate D2E/DX2 analytically ! ! D43 D(6,3,15,22) -66.5408 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) -165.5152 calculate D2E/DX2 analytically ! ! D46 D(23,10,11,12) 165.5152 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,17) 0.0 calculate D2E/DX2 analytically ! ! D48 D(11,10,15,3) 64.8203 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) -35.3954 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,22) 169.9721 calculate D2E/DX2 analytically ! ! D51 D(23,10,15,3) -100.648 calculate D2E/DX2 analytically ! ! D52 D(23,10,15,14) 159.1364 calculate D2E/DX2 analytically ! ! D53 D(23,10,15,22) 4.5038 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,2) -64.8203 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 35.3954 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,16) -169.9721 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,2) 100.6479 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -159.1364 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,16) -4.5039 calculate D2E/DX2 analytically ! ! D60 D(2,12,13,14) 69.3775 calculate D2E/DX2 analytically ! ! D61 D(2,12,13,18) -170.4101 calculate D2E/DX2 analytically ! ! D62 D(2,12,13,19) -55.7976 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) -33.5053 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,18) 86.7071 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,19) -158.6804 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,14) 171.2843 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,18) -68.5032 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,19) 46.1092 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,20) -124.8131 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,21) 118.8768 calculate D2E/DX2 analytically ! ! D72 D(18,13,14,15) -118.8767 calculate D2E/DX2 analytically ! ! D73 D(18,13,14,20) 116.3102 calculate D2E/DX2 analytically ! ! D74 D(18,13,14,21) 0.0001 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) 124.8131 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,21) -116.3101 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,3) -69.3775 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 33.5052 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,22) -171.2843 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,3) 55.7976 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,10) 158.6803 calculate D2E/DX2 analytically ! ! D83 D(20,14,15,22) -46.1092 calculate D2E/DX2 analytically ! ! D84 D(21,14,15,3) 170.4101 calculate D2E/DX2 analytically ! ! D85 D(21,14,15,10) -86.7072 calculate D2E/DX2 analytically ! ! D86 D(21,14,15,22) 68.5032 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.072041 -0.000017 0.309546 2 6 0 -0.343623 -0.696971 -1.075104 3 6 0 -0.343624 0.697006 -1.075071 4 1 0 0.055091 -1.342979 -1.845624 5 1 0 0.055089 1.343051 -1.845560 6 6 0 -1.494380 1.141807 -0.258480 7 8 0 -1.928845 2.242367 -0.048312 8 6 0 -1.494378 -1.141812 -0.258534 9 8 0 -1.928841 -2.242383 -0.048418 10 6 0 0.898958 0.701491 1.478868 11 6 0 0.898959 -0.701577 1.478834 12 6 0 1.309237 -1.365573 0.327161 13 6 0 2.420710 -0.779108 -0.519093 14 6 0 2.420708 0.779122 -0.519056 15 6 0 1.309236 1.365544 0.327227 16 1 0 1.158418 -2.440253 0.256811 17 1 0 0.370271 -1.241296 2.259889 18 1 0 3.368591 -1.142105 -0.100288 19 1 0 2.376668 -1.175115 -1.539151 20 1 0 2.376665 1.175178 -1.539094 21 1 0 3.368589 1.142099 -0.100234 22 1 0 1.158415 2.440227 0.256930 23 1 0 0.370270 1.241172 2.259949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.321730 0.000000 3 C 2.321730 1.393977 0.000000 4 H 3.312551 1.081665 2.216814 0.000000 5 H 3.312551 2.216814 1.081665 2.686030 0.000000 6 C 1.400038 2.317805 1.479496 3.330772 2.227145 7 O 2.275270 3.493843 2.440348 4.474487 2.823980 8 C 1.400038 1.479496 2.317805 2.227145 3.330773 9 O 2.275269 2.440348 3.493843 2.823980 4.474487 10 C 3.268985 3.165830 2.840182 3.993021 3.489346 11 C 3.268985 2.840181 3.165830 3.489345 3.993021 12 C 3.646656 2.268330 2.992062 2.508861 3.691916 13 C 4.634483 2.820891 3.182698 2.770160 3.443724 14 C 4.634483 3.182698 2.820892 3.443725 2.770159 15 C 3.646656 2.992063 2.268332 3.691918 2.508863 16 H 4.048877 2.658789 3.724572 2.615640 4.466619 17 H 3.362960 3.453710 3.922833 4.118848 4.861368 18 H 5.574299 3.863799 4.255945 3.750443 4.494581 19 H 4.958785 2.800704 3.334696 2.347727 3.438717 20 H 4.958784 3.334696 2.800703 3.438718 2.347726 21 H 5.574299 4.255945 3.863799 4.494582 3.750443 22 H 4.048877 3.724573 2.658791 4.466621 2.615643 23 H 3.362960 3.922833 3.453711 4.861368 4.118849 6 7 8 9 10 6 C 0.000000 7 O 1.201733 0.000000 8 C 2.283619 3.418424 0.000000 9 O 3.418424 4.484750 1.201733 0.000000 10 C 2.990037 3.564133 3.484881 4.358377 0.000000 11 C 3.484881 4.358378 2.990036 3.564132 1.403068 12 C 3.806599 4.862446 2.872867 3.375649 2.401565 13 C 4.368725 5.316914 3.940477 4.613166 2.915433 14 C 3.940476 4.613166 4.368725 5.316914 2.512658 15 C 2.872868 3.375650 3.806600 4.862447 1.391248 16 H 4.487094 5.617048 2.998142 3.108616 3.381021 17 H 3.936786 4.769657 3.135166 3.408280 2.159612 18 H 5.374919 6.286507 4.865543 5.410738 3.462899 19 H 4.689697 5.695544 4.077510 4.679610 3.848859 20 H 4.077508 4.679609 4.689696 5.695544 3.393537 21 H 4.865543 5.410739 5.374920 6.286508 2.964250 22 H 2.998143 3.108616 4.487095 5.617048 2.140947 23 H 3.135167 3.408282 3.936785 4.769656 1.086671 11 12 13 14 15 11 C 0.000000 12 C 1.391248 0.000000 13 C 2.512658 1.515077 0.000000 14 C 2.915434 2.559525 1.558230 0.000000 15 C 2.401565 2.731117 2.559524 1.515077 0.000000 16 H 2.140947 1.087489 2.225940 3.543970 3.809435 17 H 1.086671 2.152334 3.484344 4.001114 3.378232 18 H 2.964249 2.115086 1.098018 2.182878 3.272921 19 H 3.393537 2.158425 1.095116 2.204898 3.328322 20 H 3.848859 3.328321 2.204898 1.095116 2.158425 21 H 3.462900 3.272922 2.182878 1.098018 2.115086 22 H 3.381021 3.809435 3.543969 2.225940 1.087489 23 H 2.159612 3.378232 4.001114 3.484344 2.152334 16 17 18 19 20 16 H 0.000000 17 H 2.463939 0.000000 18 H 2.587967 3.817093 0.000000 19 H 2.512008 4.296825 1.747949 0.000000 20 H 4.216722 4.929222 2.902391 2.350293 0.000000 21 H 4.224404 4.498963 2.284204 2.902391 1.747949 22 H 4.880480 4.264578 4.224403 4.216722 2.512008 23 H 4.264578 2.482467 4.498962 4.929222 4.296825 21 22 23 21 H 0.000000 22 H 2.587967 0.000000 23 H 3.817093 2.463939 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 8 0 -2.069577 0.000000 0.377790 2 6 0 -0.381784 -0.696988 -1.056083 3 6 0 -0.381784 0.696988 -1.056083 4 1 0 -0.005443 -1.343015 -1.837759 5 1 0 -0.005442 1.343015 -1.837759 6 6 0 -1.508526 1.141810 -0.206676 7 8 0 -1.936754 2.242375 0.015900 8 6 0 -1.508527 -1.141809 -0.206676 9 8 0 -1.936754 -2.242375 0.015901 10 6 0 0.933889 0.701533 1.460982 11 6 0 0.933889 -0.701535 1.460982 12 6 0 1.310804 -1.365559 0.297978 13 6 0 2.397425 -0.779115 -0.579972 14 6 0 2.397425 0.779115 -0.579972 15 6 0 1.310805 1.365558 0.297979 16 1 0 1.158020 -2.440240 0.232030 17 1 0 0.427931 -1.241235 2.256962 18 1 0 3.356983 -1.142102 -0.188652 19 1 0 2.324002 -1.175146 -1.598327 20 1 0 2.324002 1.175147 -1.598326 21 1 0 3.356983 1.142102 -0.188652 22 1 0 1.158021 2.440240 0.232033 23 1 0 0.427932 1.241233 2.256963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240532 0.8477632 0.6467257 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3731014847 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=274985742. SCF Done: E(RB3LYP) = -612.683396759 A.U. after 1 cycles Convg = 0.1188D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.87D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.70D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.96D-15 1.08D-08. Inverted reduced A of dimension 413 with in-core refinement. Isotropic polarizability for W= 0.000000 110.24 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45562 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94390 0.97259 0.99762 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07565 1.07801 1.08166 Alpha virt. eigenvalues -- 1.14950 1.15945 1.18250 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24277 1.31786 1.35075 1.35628 1.37408 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51625 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71425 1.72024 1.73008 1.76305 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79646 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84877 1.85992 1.86527 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95319 1.96030 1.98630 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05345 2.07178 2.08686 2.08814 Alpha virt. eigenvalues -- 2.13518 2.14459 2.22480 2.22563 2.25999 Alpha virt. eigenvalues -- 2.26701 2.29474 2.29541 2.31464 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57991 2.58156 2.62352 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67366 2.69213 2.69765 Alpha virt. eigenvalues -- 2.72641 2.81356 2.83420 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99340 3.03257 3.08486 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03892 4.09582 4.10947 4.17762 4.30262 Alpha virt. eigenvalues -- 4.34173 4.40755 4.41731 4.50919 4.54859 Alpha virt. eigenvalues -- 4.55468 4.74085 4.93954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.360698 -0.099417 -0.099417 0.002655 0.002655 0.215542 2 C -0.099417 5.397114 0.368476 0.356128 -0.030382 -0.030438 3 C -0.099417 0.368476 5.397114 -0.030382 0.356128 0.325398 4 H 0.002655 0.356128 -0.030382 0.527680 -0.002602 0.003712 5 H 0.002655 -0.030382 0.356128 -0.002602 0.527680 -0.026620 6 C 0.215542 -0.030438 0.325398 0.003712 -0.026620 4.305761 7 O -0.065070 0.003664 -0.074189 -0.000034 0.000418 0.610137 8 C 0.215542 0.325398 -0.030438 -0.026620 0.003712 -0.025545 9 O -0.065070 -0.074189 0.003664 0.000418 -0.000034 0.000059 10 C 0.003592 -0.030023 -0.003739 0.000618 0.000292 -0.002570 11 C 0.003592 -0.003740 -0.030023 0.000292 0.000618 -0.000913 12 C -0.002028 0.100679 -0.018696 -0.009885 0.000943 0.000234 13 C -0.000007 -0.012749 -0.010361 -0.003140 -0.000388 0.000133 14 C -0.000007 -0.010361 -0.012749 -0.000388 -0.003140 0.000742 15 C -0.002028 -0.018696 0.100679 0.000943 -0.009885 -0.005500 16 H 0.000070 -0.013644 0.001416 -0.000242 -0.000042 -0.000021 17 H -0.000306 0.000664 -0.000076 -0.000073 0.000007 -0.000066 18 H 0.000000 0.002101 0.000187 0.000061 0.000014 0.000002 19 H 0.000000 -0.005207 0.001199 0.004557 -0.000242 -0.000019 20 H 0.000000 0.001199 -0.005207 -0.000242 0.004557 0.000255 21 H 0.000000 0.000187 0.002101 0.000014 0.000061 -0.000028 22 H 0.000070 0.001416 -0.013643 -0.000042 -0.000242 -0.000207 23 H -0.000306 -0.000076 0.000664 0.000007 -0.000073 0.001552 7 8 9 10 11 12 1 O -0.065070 0.215542 -0.065070 0.003592 0.003592 -0.002028 2 C 0.003664 0.325398 -0.074189 -0.030023 -0.003740 0.100679 3 C -0.074189 -0.030438 0.003664 -0.003739 -0.030023 -0.018696 4 H -0.000034 -0.026620 0.000418 0.000618 0.000292 -0.009885 5 H 0.000418 0.003712 -0.000034 0.000292 0.000618 0.000943 6 C 0.610137 -0.025545 0.000059 -0.002570 -0.000913 0.000234 7 O 7.984617 0.000059 -0.000027 -0.002277 0.000144 0.000023 8 C 0.000059 4.305761 0.610137 -0.000913 -0.002570 -0.005500 9 O -0.000027 0.610137 7.984617 0.000144 -0.002277 -0.002598 10 C -0.002277 -0.000913 0.000144 4.895989 0.512289 -0.042802 11 C 0.000144 -0.002570 -0.002277 0.512289 4.895989 0.546449 12 C 0.000023 -0.005500 -0.002598 -0.042802 0.546449 4.989211 13 C 0.000000 0.000742 0.000089 -0.028368 -0.031222 0.372818 14 C 0.000089 0.000133 0.000000 -0.031222 -0.028368 -0.031954 15 C -0.002598 0.000234 0.000023 0.546449 -0.042802 -0.021651 16 H 0.000000 -0.000207 0.002778 0.006671 -0.038225 0.364727 17 H 0.000002 0.001552 0.000300 -0.045388 0.372197 -0.047015 18 H 0.000000 -0.000028 -0.000001 0.001668 -0.005806 -0.035599 19 H 0.000000 0.000255 0.000004 0.000743 0.003594 -0.033835 20 H 0.000004 -0.000019 0.000000 0.003594 0.000743 0.001400 21 H -0.000001 0.000002 0.000000 -0.005806 0.001668 0.001682 22 H 0.002778 -0.000021 0.000000 -0.038225 0.006671 0.000227 23 H 0.000300 -0.000066 0.000002 0.372197 -0.045388 0.005500 13 14 15 16 17 18 1 O -0.000007 -0.000007 -0.002028 0.000070 -0.000306 0.000000 2 C -0.012749 -0.010361 -0.018696 -0.013644 0.000664 0.002101 3 C -0.010361 -0.012749 0.100679 0.001416 -0.000076 0.000187 4 H -0.003140 -0.000388 0.000943 -0.000242 -0.000073 0.000061 5 H -0.000388 -0.003140 -0.009885 -0.000042 0.000007 0.000014 6 C 0.000133 0.000742 -0.005500 -0.000021 -0.000066 0.000002 7 O 0.000000 0.000089 -0.002598 0.000000 0.000002 0.000000 8 C 0.000742 0.000133 0.000234 -0.000207 0.001552 -0.000028 9 O 0.000089 0.000000 0.000023 0.002778 0.000300 -0.000001 10 C -0.028368 -0.031222 0.546449 0.006671 -0.045388 0.001668 11 C -0.031222 -0.028368 -0.042802 -0.038225 0.372197 -0.005806 12 C 0.372818 -0.031954 -0.021651 0.364727 -0.047015 -0.035599 13 C 5.061507 0.327555 -0.031954 -0.045640 0.005056 0.375138 14 C 0.327555 5.061507 0.372818 0.004711 -0.000087 -0.032128 15 C -0.031954 0.372818 4.989211 0.000227 0.005500 0.001682 16 H -0.045640 0.004711 0.000227 0.559470 -0.006575 -0.000719 17 H 0.005056 -0.000087 0.005500 -0.006575 0.557646 -0.000088 18 H 0.375138 -0.032128 0.001682 -0.000719 -0.000088 0.570710 19 H 0.364448 -0.029469 0.001400 -0.001301 -0.000151 -0.037924 20 H -0.029469 0.364448 -0.033835 -0.000143 0.000012 0.004233 21 H -0.032128 0.375138 -0.035599 -0.000094 -0.000002 -0.011443 22 H 0.004711 -0.045640 0.364727 -0.000004 -0.000121 -0.000094 23 H -0.000087 0.005056 -0.047015 -0.000121 -0.006169 -0.000002 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000070 -0.000306 2 C -0.005207 0.001199 0.000187 0.001416 -0.000076 3 C 0.001199 -0.005207 0.002101 -0.013643 0.000664 4 H 0.004557 -0.000242 0.000014 -0.000042 0.000007 5 H -0.000242 0.004557 0.000061 -0.000242 -0.000073 6 C -0.000019 0.000255 -0.000028 -0.000207 0.001552 7 O 0.000000 0.000004 -0.000001 0.002778 0.000300 8 C 0.000255 -0.000019 0.000002 -0.000021 -0.000066 9 O 0.000004 0.000000 0.000000 0.000000 0.000002 10 C 0.000743 0.003594 -0.005806 -0.038225 0.372197 11 C 0.003594 0.000743 0.001668 0.006671 -0.045388 12 C -0.033835 0.001400 0.001682 0.000227 0.005500 13 C 0.364448 -0.029469 -0.032128 0.004711 -0.000087 14 C -0.029469 0.364448 0.375138 -0.045640 0.005056 15 C 0.001400 -0.033835 -0.035599 0.364727 -0.047015 16 H -0.001301 -0.000143 -0.000094 -0.000004 -0.000121 17 H -0.000151 0.000012 -0.000002 -0.000121 -0.006169 18 H -0.037924 0.004233 -0.011443 -0.000094 -0.000002 19 H 0.587031 -0.009550 0.004233 -0.000143 0.000012 20 H -0.009550 0.587031 -0.037924 -0.001301 -0.000151 21 H 0.004233 -0.037924 0.570710 -0.000719 -0.000088 22 H -0.000143 -0.001301 -0.000719 0.559470 -0.006575 23 H 0.000012 -0.000151 -0.000088 -0.006575 0.557646 Mulliken atomic charges: 1 1 O -0.470761 2 C -0.228104 3 C -0.228104 4 H 0.176566 5 H 0.176566 6 C 0.628398 7 O -0.458038 8 C 0.628398 9 O -0.458038 10 C -0.112913 11 C -0.112913 12 C -0.132330 13 C -0.286685 14 C -0.286685 15 C -0.132330 16 H 0.166906 17 H 0.163182 18 H 0.168036 19 H 0.150363 20 H 0.150363 21 H 0.168036 22 H 0.166906 23 H 0.163182 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.470761 2 C -0.051538 3 C -0.051538 6 C 0.628398 7 O -0.458038 8 C 0.628398 9 O -0.458038 10 C 0.050269 11 C 0.050269 12 C 0.034576 13 C 0.031714 14 C 0.031714 15 C 0.034576 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.752022 2 C -0.140896 3 C -0.140897 4 H 0.043499 5 H 0.043499 6 C 1.079634 7 O -0.706658 8 C 1.079634 9 O -0.706658 10 C -0.096313 11 C -0.096313 12 C 0.114586 13 C 0.074764 14 C 0.074764 15 C 0.114586 16 H 0.003849 17 H 0.048043 18 H -0.024410 19 H -0.020087 20 H -0.020087 21 H -0.024410 22 H 0.003849 23 H 0.048043 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.752022 2 C -0.097397 3 C -0.097398 4 H 0.000000 5 H 0.000000 6 C 1.079634 7 O -0.706658 8 C 1.079634 9 O -0.706658 10 C -0.048270 11 C -0.048270 12 C 0.118435 13 C 0.030267 14 C 0.030267 15 C 0.118435 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1919.8839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9141 Y= 0.0000 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1737 YY= -82.0843 ZZ= -69.1611 XY= 0.0000 XZ= 0.6970 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6112 ZZ= 8.3119 XY= 0.0000 XZ= 0.6970 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7869 YYY= 0.0000 ZZZ= 1.7514 XYY= 27.6193 XXY= 0.0000 XXZ= -9.5767 XZZ= -7.9236 YZZ= 0.0000 YYZ= -1.0036 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6935 YYYY= -846.9424 ZZZZ= -371.7384 XXXY= 0.0000 XXXZ= 3.5593 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -14.3666 ZZZY= 0.0000 XXYY= -393.4633 XXZZ= -282.7862 YYZZ= -183.2091 XXYZ= 0.0000 YYXZ= -1.2255 ZZXY= 0.0000 N-N= 8.133731014847D+02 E-N=-3.054117289704D+03 KE= 6.071005323656D+02 Exact polarizability: 116.715 0.000 120.936 1.897 0.000 93.072 Approx polarizability: 182.088 0.000 232.690 16.761 0.000 170.737 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -447.0426 -14.2662 0.0004 0.0007 0.0008 4.4508 Low frequencies --- 11.2643 59.6524 118.3632 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -447.0420 59.6388 118.3415 Red. masses -- 7.5738 4.5306 6.0170 Frc consts -- 0.8918 0.0095 0.0496 IR Inten -- 1.4403 1.2847 0.2314 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 2 6 0.27 -0.08 0.25 0.01 0.05 -0.04 0.04 0.15 -0.02 3 6 0.27 0.08 0.25 -0.01 0.05 0.04 -0.04 0.15 0.02 4 1 -0.13 0.07 -0.08 0.08 0.10 -0.04 0.03 0.20 -0.07 5 1 -0.13 -0.07 -0.08 -0.08 0.10 0.04 -0.03 0.20 0.07 6 6 0.04 0.01 0.02 -0.01 -0.03 0.10 -0.10 0.05 -0.02 7 8 -0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 -0.10 8 6 0.04 -0.01 0.02 0.01 -0.03 -0.10 0.10 0.05 0.02 9 8 -0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 0.10 10 6 -0.01 -0.06 0.02 0.04 0.16 -0.07 0.10 -0.04 0.04 11 6 -0.01 0.06 0.02 -0.04 0.16 0.07 -0.10 -0.04 -0.04 12 6 -0.28 0.09 -0.24 -0.05 0.02 0.15 -0.18 -0.02 -0.08 13 6 -0.01 0.00 -0.01 0.01 -0.11 0.12 -0.04 -0.12 0.03 14 6 -0.01 0.00 -0.01 -0.01 -0.11 -0.12 0.04 -0.12 -0.03 15 6 -0.28 -0.09 -0.24 0.05 0.02 -0.15 0.18 -0.02 0.08 16 1 -0.16 0.07 -0.14 -0.12 0.03 0.23 -0.32 0.00 -0.14 17 1 0.23 -0.01 0.12 -0.09 0.27 0.11 -0.19 -0.01 -0.08 18 1 -0.10 -0.02 0.17 -0.02 -0.04 0.25 -0.11 -0.16 0.17 19 1 0.13 0.01 -0.02 0.08 -0.27 0.18 0.07 -0.15 0.03 20 1 0.13 -0.01 -0.02 -0.08 -0.27 -0.18 -0.07 -0.15 -0.03 21 1 -0.10 0.02 0.17 0.02 -0.04 -0.25 0.11 -0.16 -0.17 22 1 -0.16 -0.07 -0.14 0.12 0.03 -0.23 0.32 0.00 0.14 23 1 0.23 0.01 0.12 0.09 0.27 -0.11 0.19 -0.01 0.08 4 5 6 A A A Frequencies -- 126.1375 164.5534 175.4861 Red. masses -- 6.9821 4.9136 15.1602 Frc consts -- 0.0655 0.0784 0.2751 IR Inten -- 4.0317 0.0021 2.3967 Atom AN X Y Z X Y Z X Y Z 1 8 0.20 0.00 0.08 0.00 0.07 0.00 0.53 0.00 0.55 2 6 -0.03 0.00 -0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 3 6 -0.03 0.00 -0.17 0.05 0.10 0.08 0.00 0.00 -0.03 4 1 -0.06 -0.01 -0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 5 1 -0.06 0.01 -0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 6 6 0.12 0.01 0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 7 8 0.21 0.01 0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 8 6 0.12 -0.01 0.01 0.04 0.07 -0.02 0.08 0.02 0.06 9 8 0.21 -0.01 0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 10 6 -0.26 0.00 -0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 11 6 -0.26 0.00 -0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 12 6 -0.14 0.00 -0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 13 6 -0.04 0.00 0.06 0.14 -0.05 0.08 0.00 0.00 0.02 14 6 -0.04 0.00 0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 15 6 -0.14 0.00 -0.05 -0.23 -0.13 -0.12 -0.01 0.00 0.00 16 1 -0.15 0.01 -0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 17 1 -0.36 0.00 -0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 18 1 -0.09 0.00 0.17 0.19 0.16 0.15 -0.01 0.00 0.04 19 1 0.06 0.00 0.06 0.23 -0.18 0.13 0.02 0.00 0.02 20 1 0.06 0.00 0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 21 1 -0.09 0.00 0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 22 1 -0.15 -0.01 -0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 23 1 -0.36 0.00 -0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 208.6118 242.3428 365.1874 Red. masses -- 1.9732 3.9025 3.2797 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0723 2.7888 0.1419 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 2 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 3 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 4 1 0.01 0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 5 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 6 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 7 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 8 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 9 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 10 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 11 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 12 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 13 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 14 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 15 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 16 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 17 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 18 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 19 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 20 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 21 1 0.03 -0.22 0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 22 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 23 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 10 11 12 A A A Frequencies -- 409.0540 414.8553 537.5418 Red. masses -- 9.1851 6.2821 4.5709 Frc consts -- 0.9055 0.6370 0.7782 IR Inten -- 7.9881 1.0990 0.4755 Atom AN X Y Z X Y Z X Y Z 1 8 -0.20 0.00 0.24 0.00 0.06 0.00 0.00 -0.03 0.00 2 6 -0.18 0.02 0.07 0.25 -0.03 0.29 0.02 0.02 -0.01 3 6 -0.18 -0.02 0.07 -0.25 -0.03 -0.29 -0.02 0.02 0.01 4 1 -0.26 -0.01 0.06 0.20 -0.14 0.36 0.04 0.04 -0.02 5 1 -0.26 0.01 0.06 -0.20 -0.14 -0.36 -0.04 0.04 0.02 6 6 -0.08 0.02 0.09 -0.12 0.07 -0.13 -0.01 -0.02 0.00 7 8 0.25 0.22 -0.24 -0.03 0.06 0.14 0.03 0.00 -0.02 8 6 -0.08 -0.02 0.09 0.12 0.07 0.13 0.01 -0.02 0.00 9 8 0.25 -0.22 -0.24 0.03 0.06 -0.14 -0.03 0.00 0.02 10 6 0.06 0.00 -0.02 -0.11 -0.02 -0.03 0.06 0.16 0.20 11 6 0.06 0.00 -0.02 0.11 -0.02 0.03 -0.06 0.16 -0.20 12 6 -0.05 0.00 -0.06 0.02 -0.02 -0.03 0.13 0.03 -0.09 13 6 0.05 0.00 0.07 0.04 -0.08 -0.02 0.15 -0.16 -0.11 14 6 0.05 0.00 0.07 -0.04 -0.08 0.02 -0.15 -0.16 0.11 15 6 -0.05 0.00 -0.06 -0.02 -0.02 0.03 -0.13 0.03 0.09 16 1 -0.12 0.02 -0.11 0.04 -0.03 0.04 -0.06 0.05 0.08 17 1 0.10 0.02 0.01 0.23 -0.07 0.07 -0.23 0.06 -0.38 18 1 -0.02 0.00 0.23 0.04 -0.07 -0.03 0.21 -0.10 -0.18 19 1 0.20 0.00 0.05 0.02 -0.06 -0.03 0.11 -0.10 -0.13 20 1 0.20 0.00 0.05 -0.02 -0.06 0.03 -0.11 -0.10 0.13 21 1 -0.02 0.00 0.23 -0.04 -0.07 0.03 -0.21 -0.10 0.18 22 1 -0.12 -0.02 -0.11 -0.04 -0.03 -0.04 0.06 0.05 -0.08 23 1 0.10 -0.02 0.01 -0.23 -0.07 -0.07 0.23 0.06 0.38 13 14 15 A A A Frequencies -- 552.2485 593.1924 600.6144 Red. masses -- 3.0960 6.0100 4.7772 Frc consts -- 0.5563 1.2460 1.0153 IR Inten -- 0.4128 0.1648 5.8997 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 2 6 -0.02 -0.04 0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 3 6 0.02 -0.04 -0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 4 1 0.00 -0.15 0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 5 1 0.00 -0.15 -0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 6 6 -0.01 0.03 -0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 7 8 -0.04 0.00 0.05 -0.01 0.09 0.02 0.15 0.06 -0.10 8 6 0.01 0.03 0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 9 8 0.04 0.00 -0.05 -0.01 -0.09 0.02 -0.15 0.06 0.10 10 6 0.23 -0.04 0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 11 6 -0.23 -0.04 -0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 12 6 0.07 -0.05 0.10 0.02 0.31 0.01 0.01 -0.02 0.06 13 6 -0.02 0.08 0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 14 6 0.02 0.08 -0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 15 6 -0.07 -0.05 -0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 16 1 0.05 -0.04 -0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 17 1 -0.48 0.04 -0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 18 1 0.06 0.06 -0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 19 1 -0.21 0.09 0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 20 1 0.21 0.09 -0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 21 1 -0.06 0.06 0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 22 1 -0.05 -0.04 0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 23 1 0.48 0.04 0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 16 17 18 A A A Frequencies -- 625.2125 717.7856 730.7812 Red. masses -- 9.3283 8.0406 4.1085 Frc consts -- 2.1484 2.4408 1.2927 IR Inten -- 3.6267 22.4896 17.4003 Atom AN X Y Z X Y Z X Y Z 1 8 0.22 0.00 -0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 2 6 0.01 -0.05 0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 3 6 0.01 0.05 0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 4 1 0.26 0.22 -0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 5 1 0.26 -0.22 -0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 6 6 -0.04 0.33 -0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 7 8 -0.10 0.35 0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 8 6 -0.04 -0.33 -0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 9 8 -0.10 -0.35 0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 10 6 0.02 0.00 -0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 11 6 0.02 0.00 -0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 12 6 0.02 -0.14 0.01 0.02 0.00 0.02 0.00 0.00 0.00 13 6 -0.05 -0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.00 14 6 -0.05 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 15 6 0.02 0.14 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 16 1 0.11 -0.16 0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 17 1 0.06 0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 18 1 -0.02 0.04 0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 19 1 0.00 0.03 0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 20 1 0.00 -0.03 0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 21 1 -0.02 -0.04 0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 22 1 0.11 0.16 0.09 0.12 0.03 0.11 0.15 0.03 0.09 23 1 0.06 -0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 19 20 21 A A A Frequencies -- 746.9491 759.7831 814.3303 Red. masses -- 1.2784 8.4073 1.2311 Frc consts -- 0.4202 2.8595 0.4810 IR Inten -- 15.5486 1.8917 30.7560 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 -0.01 0.02 0.00 0.13 0.05 0.21 -0.02 0.02 -0.01 3 6 -0.01 -0.02 0.00 -0.13 0.05 -0.21 -0.02 -0.02 -0.01 4 1 0.14 -0.01 0.11 0.28 0.11 0.23 0.34 -0.10 0.28 5 1 0.14 0.01 0.11 -0.28 0.11 -0.23 0.34 0.10 0.28 6 6 0.04 0.02 0.04 0.38 0.05 0.32 0.02 0.01 0.02 7 8 -0.02 0.01 -0.01 -0.08 -0.06 -0.09 -0.01 0.00 0.00 8 6 0.04 -0.02 0.04 -0.38 0.05 -0.32 0.02 -0.01 0.02 9 8 -0.02 -0.01 -0.01 0.08 -0.06 0.09 -0.01 0.00 0.00 10 6 0.06 0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 -0.01 11 6 0.06 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 -0.01 12 6 -0.01 0.03 0.00 0.02 0.00 0.02 0.01 0.05 -0.01 13 6 -0.01 -0.02 0.00 0.04 0.00 0.00 -0.05 0.03 -0.04 14 6 -0.01 0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 -0.04 15 6 -0.01 -0.03 0.00 -0.02 0.00 -0.02 0.01 -0.05 -0.01 16 1 -0.40 0.11 -0.25 0.00 0.00 -0.01 0.10 0.04 0.02 17 1 -0.41 0.06 -0.23 -0.07 0.00 -0.01 0.13 -0.08 0.03 18 1 0.01 -0.01 -0.02 0.08 0.01 -0.10 -0.11 0.21 0.29 19 1 -0.03 -0.01 0.00 -0.06 0.01 0.00 0.27 -0.20 0.02 20 1 -0.03 0.01 0.00 0.06 0.01 0.00 0.27 0.20 0.02 21 1 0.01 0.01 -0.02 -0.08 0.01 0.10 -0.11 -0.21 0.29 22 1 -0.40 -0.11 -0.25 0.00 0.00 0.01 0.10 -0.04 0.02 23 1 -0.41 -0.06 -0.23 0.07 0.00 0.01 0.13 0.08 0.03 22 23 24 A A A Frequencies -- 838.6499 847.2416 863.6677 Red. masses -- 2.7126 1.5549 1.3079 Frc consts -- 1.1241 0.6576 0.5748 IR Inten -- 0.6743 0.5543 20.6867 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 -0.03 -0.02 -0.02 0.01 -0.03 3 6 -0.01 0.00 0.00 0.01 -0.03 0.02 -0.02 -0.01 -0.03 4 1 0.08 -0.04 0.08 0.00 -0.04 0.00 0.34 -0.13 0.27 5 1 0.08 0.04 0.08 0.00 -0.04 0.00 0.34 0.13 0.27 6 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.01 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.04 -0.01 -0.07 -0.05 -0.04 -0.09 -0.04 0.01 -0.01 11 6 0.04 0.01 -0.07 0.05 -0.04 0.09 -0.04 -0.01 -0.01 12 6 0.05 0.11 -0.05 0.02 0.07 0.02 -0.05 -0.02 -0.01 13 6 -0.08 0.16 0.14 0.07 -0.02 0.00 0.07 -0.03 0.01 14 6 -0.08 -0.16 0.14 -0.07 -0.02 0.00 0.07 0.03 0.01 15 6 0.05 -0.11 -0.05 -0.02 0.07 -0.02 -0.05 0.02 -0.01 16 1 0.26 0.09 -0.12 -0.46 0.16 -0.33 -0.14 -0.01 -0.03 17 1 0.05 -0.04 -0.10 -0.26 0.02 -0.06 0.27 -0.03 0.17 18 1 -0.06 -0.09 -0.14 0.14 -0.02 -0.16 0.07 -0.25 -0.20 19 1 -0.32 0.40 0.07 -0.11 -0.01 0.01 -0.14 0.17 -0.06 20 1 -0.32 -0.40 0.07 0.11 -0.01 -0.01 -0.14 -0.17 -0.06 21 1 -0.06 0.09 -0.14 -0.14 -0.02 0.16 0.07 0.25 -0.20 22 1 0.26 -0.09 -0.12 0.46 0.16 0.33 -0.14 0.01 -0.03 23 1 0.05 0.04 -0.10 0.26 0.02 0.06 0.27 0.03 0.17 25 26 27 A A A Frequencies -- 893.8489 902.4773 915.4856 Red. masses -- 8.3367 3.5703 2.5879 Frc consts -- 3.9244 1.7133 1.2779 IR Inten -- 4.5968 135.7398 13.2513 Atom AN X Y Z X Y Z X Y Z 1 8 0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 2 6 -0.31 0.04 0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 3 6 -0.31 -0.04 0.28 0.01 0.02 0.03 -0.06 0.01 0.01 4 1 -0.29 0.15 0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 5 1 -0.29 -0.15 0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 6 6 0.01 -0.08 -0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 7 8 0.07 -0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 8 6 0.01 0.08 -0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 9 8 0.07 0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 10 6 -0.03 0.01 -0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 11 6 -0.03 -0.01 -0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 12 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 13 6 0.03 -0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 14 6 0.03 0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 15 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 16 1 -0.06 0.01 -0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 17 1 0.17 -0.04 0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 18 1 0.00 -0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 19 1 0.01 0.02 -0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 20 1 0.01 -0.02 -0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 21 1 0.00 0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 22 1 -0.06 -0.01 -0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 23 1 0.17 0.04 0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 28 29 30 A A A Frequencies -- 939.0489 983.4973 988.9962 Red. masses -- 1.4660 1.7896 1.2803 Frc consts -- 0.7617 1.0199 0.7378 IR Inten -- 0.3015 5.7640 4.2287 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 2 6 -0.07 0.01 -0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 3 6 0.07 0.01 0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 4 1 0.39 -0.19 0.38 0.10 -0.06 0.09 0.03 -0.18 0.14 5 1 -0.39 -0.19 -0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 6 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 7 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.03 0.00 0.13 -0.04 -0.02 0.05 -0.03 0.00 11 6 0.01 0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 12 6 -0.03 -0.08 0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 13 6 0.02 0.03 -0.05 0.07 -0.04 -0.02 0.02 -0.04 0.00 14 6 -0.02 0.03 0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 15 6 0.03 -0.08 -0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 16 1 -0.24 -0.05 -0.01 0.05 0.08 -0.03 0.35 -0.07 0.41 17 1 0.04 0.09 0.06 0.51 -0.12 0.37 -0.27 0.11 -0.16 18 1 0.01 0.11 0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 19 1 0.20 0.12 -0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 20 1 -0.20 0.12 0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 21 1 -0.01 0.11 -0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 22 1 0.24 -0.05 0.01 -0.05 0.08 0.03 0.35 0.07 0.41 23 1 -0.04 0.09 -0.06 -0.51 -0.12 -0.37 -0.27 -0.11 -0.16 31 32 33 A A A Frequencies -- 1024.4584 1029.0894 1053.0668 Red. masses -- 1.6596 2.6730 1.8127 Frc consts -- 1.0262 1.6678 1.1844 IR Inten -- 1.7066 2.4737 7.7566 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.03 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.04 3 6 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 4 1 -0.10 0.05 -0.11 0.01 -0.15 0.11 0.26 -0.02 0.10 5 1 0.10 0.05 0.11 0.01 0.15 0.11 -0.26 -0.02 -0.10 6 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.05 0.10 -0.01 0.10 0.13 -0.05 0.00 0.03 11 6 0.00 0.05 -0.10 -0.01 -0.10 0.13 0.05 0.00 -0.03 12 6 0.04 -0.07 0.02 -0.05 -0.13 -0.04 -0.08 -0.02 -0.05 13 6 -0.04 0.03 0.08 0.04 0.15 -0.05 0.07 0.01 0.13 14 6 0.04 0.03 -0.08 0.04 -0.15 -0.05 -0.07 0.01 -0.13 15 6 -0.04 -0.07 -0.02 -0.05 0.13 -0.04 0.08 -0.02 0.05 16 1 -0.44 0.02 -0.26 0.25 -0.17 -0.24 0.21 -0.07 0.16 17 1 0.37 -0.05 0.07 -0.23 -0.06 0.04 -0.02 0.01 -0.07 18 1 0.02 0.03 -0.07 0.04 0.17 -0.03 0.22 -0.07 -0.32 19 1 -0.16 0.02 0.10 0.21 0.31 -0.13 -0.35 0.13 0.11 20 1 0.16 0.02 -0.10 0.21 -0.31 -0.13 0.35 0.13 -0.11 21 1 -0.02 0.03 0.07 0.04 -0.17 -0.03 -0.22 -0.07 0.32 22 1 0.44 0.02 0.26 0.25 0.17 -0.24 -0.21 -0.07 -0.16 23 1 -0.37 -0.05 -0.07 -0.23 0.06 0.04 0.02 0.01 0.07 34 35 36 A A A Frequencies -- 1063.0488 1084.0562 1114.5857 Red. masses -- 1.2494 2.4698 1.7506 Frc consts -- 0.8319 1.7101 1.2813 IR Inten -- 6.4597 35.3732 0.7821 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 2 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 3 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 4 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 0.02 -0.01 5 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 -0.02 -0.01 6 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 8 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 9 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 10 6 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 -0.10 -0.05 11 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.10 -0.05 12 6 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.04 0.01 0.07 13 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 0.04 0.11 -0.03 14 6 0.01 -0.01 -0.01 0.04 0.00 0.03 0.04 -0.11 -0.03 15 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.07 16 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 -0.26 0.03 0.24 17 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 -0.03 0.44 0.14 18 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 0.10 0.27 -0.06 19 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 0.11 0.16 -0.05 20 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 0.11 -0.16 -0.05 21 1 -0.03 0.08 0.01 0.07 0.02 -0.08 0.10 -0.27 -0.06 22 1 0.12 0.03 0.08 0.05 0.02 0.04 -0.26 -0.03 0.24 23 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.44 0.14 37 38 39 A A A Frequencies -- 1187.0404 1192.3980 1236.3665 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0125 IR Inten -- 1.0507 2.0902 19.0408 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 4 1 -0.03 0.01 -0.03 0.06 0.02 0.01 0.08 0.04 0.00 5 1 0.03 0.01 0.03 0.06 -0.02 0.01 0.08 -0.04 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 11 6 0.01 -0.04 -0.03 -0.01 0.02 0.01 0.01 -0.02 0.00 12 6 -0.03 0.04 0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.03 13 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.02 0.00 0.04 14 6 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.04 15 6 0.03 0.04 -0.06 0.00 0.00 -0.02 -0.04 0.01 -0.03 16 1 -0.28 0.05 0.47 0.25 -0.02 -0.32 0.02 -0.03 0.12 17 1 0.07 -0.36 -0.21 -0.08 0.41 0.23 0.02 -0.18 -0.10 18 1 0.04 0.11 -0.01 0.03 0.00 -0.03 0.29 0.43 -0.24 19 1 0.03 0.05 -0.03 -0.15 -0.27 0.12 -0.18 -0.23 0.14 20 1 -0.03 0.05 0.03 -0.15 0.27 0.12 -0.18 0.23 0.14 21 1 -0.04 0.11 0.01 0.03 0.00 -0.03 0.29 -0.43 -0.24 22 1 0.28 0.05 -0.47 0.25 0.02 -0.32 0.02 0.03 0.12 23 1 -0.07 -0.36 0.21 -0.08 -0.41 0.23 0.02 0.18 -0.10 40 41 42 A A A Frequencies -- 1266.9186 1291.2300 1318.7711 Red. masses -- 7.5855 1.0896 1.9935 Frc consts -- 7.1735 1.0703 2.0427 IR Inten -- 254.4356 1.4086 3.5676 Atom AN X Y Z X Y Z X Y Z 1 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.14 -0.07 0.10 0.00 0.00 0.01 -0.02 -0.04 -0.01 3 6 -0.14 0.07 0.10 0.00 0.00 -0.01 -0.02 0.04 -0.01 4 1 -0.20 -0.24 0.22 0.00 0.04 -0.03 0.13 0.06 -0.02 5 1 -0.20 0.24 0.22 0.00 0.04 0.03 0.13 -0.06 -0.02 6 6 0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 7 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 8 6 0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 0.02 9 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.06 0.06 11 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.03 0.06 0.06 12 6 0.01 -0.01 -0.03 0.02 0.00 0.02 0.07 0.02 -0.08 13 6 0.00 -0.01 0.02 0.04 0.01 0.04 -0.06 -0.13 0.04 14 6 0.00 0.01 0.02 -0.04 0.01 -0.04 -0.06 0.13 0.04 15 6 0.01 0.01 -0.03 -0.02 0.00 -0.02 0.07 -0.02 -0.08 16 1 -0.03 -0.01 0.08 -0.03 0.01 0.02 0.04 0.01 0.03 17 1 0.02 -0.09 -0.04 -0.01 -0.03 -0.02 -0.05 0.15 0.12 18 1 0.11 0.18 -0.09 -0.18 -0.49 0.13 0.16 0.29 -0.13 19 1 -0.03 -0.02 0.03 0.11 0.42 -0.13 0.24 0.42 -0.19 20 1 -0.03 0.02 0.03 -0.11 0.42 0.13 0.24 -0.42 -0.19 21 1 0.11 -0.18 -0.09 0.18 -0.49 -0.13 0.16 -0.29 -0.13 22 1 -0.03 0.01 0.08 0.03 0.01 -0.02 0.04 -0.01 0.03 23 1 0.02 0.09 -0.04 0.01 -0.03 0.02 -0.05 -0.15 0.12 43 44 45 A A A Frequencies -- 1340.4154 1371.5976 1407.2427 Red. masses -- 1.8405 1.3197 1.5851 Frc consts -- 1.9483 1.4628 1.8494 IR Inten -- 0.5794 0.4873 2.6842 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 4 1 0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 -0.03 0.01 5 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 -0.03 -0.01 6 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.06 -0.01 11 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.06 0.01 12 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.07 -0.04 0.08 13 6 0.01 0.01 -0.01 0.05 0.08 -0.04 0.07 0.05 -0.06 14 6 -0.01 0.01 0.01 -0.05 0.08 0.04 -0.07 0.05 0.06 15 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.07 -0.04 -0.08 16 1 0.01 0.00 0.00 -0.18 -0.01 0.27 0.18 -0.05 -0.32 17 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 0.06 -0.39 -0.25 18 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 -0.08 -0.19 0.09 19 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 -0.12 -0.24 0.06 20 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 0.12 -0.24 -0.06 21 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 0.08 -0.19 -0.09 22 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 -0.18 -0.05 0.32 23 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 -0.06 -0.39 0.25 46 47 48 A A A Frequencies -- 1436.7022 1482.4189 1516.1163 Red. masses -- 3.0452 1.9541 1.1118 Frc consts -- 3.7034 2.5302 1.5058 IR Inten -- 26.2559 3.3217 3.4187 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 3 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 4 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 0.01 0.00 0.00 5 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 -0.01 0.00 0.00 6 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 7 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 9 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 -0.01 -0.01 0.03 11 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 0.01 -0.01 -0.03 12 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 0.01 0.02 13 6 0.00 -0.07 0.00 0.01 -0.04 -0.02 0.03 -0.04 -0.03 14 6 0.00 0.07 0.00 0.01 0.04 -0.02 -0.03 -0.04 0.03 15 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 0.01 -0.02 16 1 0.22 0.03 -0.14 0.27 0.00 -0.46 0.02 0.01 -0.03 17 1 0.01 0.09 0.06 0.08 -0.21 -0.23 -0.01 0.07 0.02 18 1 0.14 0.24 -0.06 0.08 0.10 -0.05 -0.07 0.23 0.42 19 1 0.09 0.22 -0.12 0.12 0.14 -0.10 -0.44 0.22 -0.07 20 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 0.44 0.22 0.07 21 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 0.07 0.23 -0.42 22 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 -0.02 0.01 0.03 23 1 0.01 -0.09 0.06 0.08 0.21 -0.23 0.01 0.07 -0.02 49 50 51 A A A Frequencies -- 1535.5167 1558.3390 1589.4430 Red. masses -- 1.3474 2.6252 3.3582 Frc consts -- 1.8717 3.7561 4.9986 IR Inten -- 7.8772 3.2432 9.4529 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.11 0.01 0.01 0.00 0.00 3 6 0.00 0.05 0.00 0.00 0.11 0.01 -0.01 0.00 0.00 4 1 0.05 0.02 -0.05 0.03 0.03 -0.10 -0.03 0.00 -0.02 5 1 0.05 -0.02 -0.05 0.03 -0.03 -0.10 0.03 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.08 -0.03 0.02 0.21 -0.07 -0.08 -0.11 0.20 11 6 0.00 -0.08 -0.03 0.02 -0.21 -0.07 0.08 -0.11 -0.20 12 6 0.00 0.02 0.02 -0.03 0.08 0.05 -0.09 0.08 0.19 13 6 0.04 -0.04 -0.03 -0.03 -0.01 0.02 0.01 0.00 -0.02 14 6 0.04 0.04 -0.03 -0.03 0.01 0.02 -0.01 0.00 0.02 15 6 0.00 -0.02 0.02 -0.03 -0.08 0.05 0.09 0.08 -0.19 16 1 0.01 0.02 0.03 -0.01 0.08 0.08 0.17 0.09 -0.23 17 1 -0.02 0.08 0.07 -0.03 0.21 0.19 0.00 0.44 0.11 18 1 -0.05 0.25 0.41 0.10 -0.10 -0.35 0.04 -0.08 -0.15 19 1 -0.42 0.23 -0.08 0.42 -0.07 0.00 0.25 -0.02 -0.04 20 1 -0.42 -0.23 -0.08 0.42 0.07 0.00 -0.25 -0.02 0.04 21 1 -0.05 -0.25 0.41 0.10 0.10 -0.35 -0.04 -0.08 0.15 22 1 0.01 -0.02 0.03 -0.01 -0.08 0.08 -0.17 0.09 0.23 23 1 -0.02 -0.08 0.07 -0.03 -0.21 0.19 0.00 0.44 -0.11 52 53 54 A A A Frequencies -- 1853.8589 1913.3600 3034.4549 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8346 27.0302 5.8054 IR Inten -- 570.0281 271.4983 16.8442 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 2 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 3 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 4 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 5 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 6 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 7 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 8 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 9 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 15 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 17 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 0.25 19 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.18 20 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 0.18 21 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 -0.25 22 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 23 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6111 3076.2697 3095.5005 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8546 9.0364 30.9175 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.03 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 14 6 -0.04 -0.03 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.57 -0.20 0.25 0.16 -0.06 0.05 0.23 -0.09 0.08 19 1 -0.03 -0.09 -0.25 0.05 0.24 0.63 0.05 0.23 0.61 20 1 -0.03 0.09 -0.25 -0.05 0.24 -0.63 0.05 -0.23 0.61 21 1 0.57 0.20 0.25 -0.16 -0.06 -0.05 0.23 0.09 0.08 22 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 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 -- 3185.4256 3189.8671 3200.6283 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6073 1.0671 10.2779 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 5 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.02 -0.03 0.01 -0.01 -0.02 -0.02 0.02 0.04 11 6 -0.02 -0.02 0.03 0.01 0.01 -0.02 0.02 0.02 -0.04 12 6 0.01 0.05 0.00 -0.01 -0.06 0.00 0.01 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.05 0.00 -0.01 0.06 0.00 -0.01 0.04 0.00 16 1 -0.08 -0.53 -0.03 0.10 0.64 0.04 -0.07 -0.45 -0.03 17 1 0.21 0.23 -0.34 -0.13 -0.14 0.20 -0.25 -0.26 0.40 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 20 1 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.08 -0.53 0.03 0.10 -0.64 0.04 0.07 -0.45 0.03 23 1 -0.21 0.23 0.34 -0.13 0.14 0.20 0.25 -0.26 -0.40 61 62 63 A A A Frequencies -- 3212.0462 3250.6591 3265.0288 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6825 0.8540 0.6251 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 1 0.00 0.00 0.00 -0.25 0.42 0.51 -0.25 0.42 0.50 5 1 0.00 0.00 0.00 0.25 0.42 -0.51 -0.25 -0.42 0.50 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.27 0.02 0.00 0.02 0.00 0.00 0.01 0.00 17 1 0.30 0.32 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.04 -0.27 0.02 0.00 0.02 0.00 0.00 -0.01 0.00 23 1 0.30 -0.32 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.397652128.826922790.58210 X 0.99985 0.00000 -0.01722 Y 0.00000 1.00000 0.00000 Z 0.01722 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84776 0.64673 1 imaginary frequencies ignored. Zero-point vibrational energy 475887.0 (Joules/Mol) 113.73972 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.81 170.27 181.48 236.76 252.48 (Kelvin) 300.15 348.68 525.42 588.54 596.88 773.40 794.56 853.47 864.15 899.54 1032.73 1051.43 1074.69 1093.16 1171.64 1206.63 1218.99 1242.62 1286.05 1298.46 1317.18 1351.08 1415.03 1422.94 1473.97 1480.63 1515.13 1529.49 1559.71 1603.64 1707.88 1715.59 1778.85 1822.81 1857.79 1897.42 1928.56 1973.42 2024.71 2067.09 2132.87 2181.35 2209.26 2242.10 2286.85 2667.29 2752.89 4365.90 4389.14 4426.06 4453.73 4583.11 4589.50 4604.98 4621.41 4676.97 4697.64 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.460 34.847 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187693D-66 -66.726552 -153.643565 Total V=0 0.441715D+17 16.645142 38.326856 Vib (Bot) 0.189697D-80 -80.721939 -185.869134 Vib (Bot) 1 0.346270D+01 0.539415 1.242050 Vib (Bot) 2 0.172750D+01 0.237419 0.546678 Vib (Bot) 3 0.161776D+01 0.208914 0.481041 Vib (Bot) 4 0.122683D+01 0.088784 0.204432 Vib (Bot) 5 0.114630D+01 0.059299 0.136541 Vib (Bot) 6 0.952614D+00 -0.021083 -0.048546 Vib (Bot) 7 0.808238D+00 -0.092461 -0.212898 Vib (Bot) 8 0.500167D+00 -0.300885 -0.692814 Vib (Bot) 9 0.432821D+00 -0.363691 -0.837430 Vib (Bot) 10 0.424913D+00 -0.371700 -0.855871 Vib (Bot) 11 0.295425D+00 -0.529553 -1.219342 Vib (Bot) 12 0.283556D+00 -0.547360 -1.260344 Vib (Bot) 13 0.253483D+00 -0.596051 -1.372458 Vib (Bot) 14 0.248455D+00 -0.604753 -1.392495 Vib (V=0) 0.446432D+03 2.649755 6.101287 Vib (V=0) 1 0.399862D+01 0.601910 1.385948 Vib (V=0) 2 0.229841D+01 0.361427 0.832217 Vib (V=0) 3 0.219326D+01 0.341091 0.785391 Vib (V=0) 4 0.182480D+01 0.261216 0.601473 Vib (V=0) 5 0.175060D+01 0.243188 0.559960 Vib (V=0) 6 0.157586D+01 0.197517 0.454801 Vib (V=0) 7 0.145039D+01 0.161486 0.371835 Vib (V=0) 8 0.120722D+01 0.081788 0.188324 Vib (V=0) 9 0.116131D+01 0.064949 0.149551 Vib (V=0) 10 0.115616D+01 0.063019 0.145107 Vib (V=0) 11 0.108075D+01 0.033727 0.077659 Vib (V=0) 12 0.107481D+01 0.031331 0.072142 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105943D+07 6.025071 13.873239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000007006 0.000000023 0.000013888 2 6 -0.000001760 -0.000001624 0.000002794 3 6 -0.000001799 0.000001634 0.000002833 4 1 -0.000007142 0.000000335 0.000001592 5 1 -0.000007129 -0.000000333 0.000001591 6 6 0.000000809 0.000002515 0.000007815 7 8 -0.000000153 -0.000001669 0.000009166 8 6 0.000000820 -0.000002542 0.000007820 9 8 -0.000000151 0.000001675 0.000009157 10 6 0.000006610 0.000001884 -0.000000194 11 6 0.000006606 -0.000001849 -0.000000152 12 6 0.000001575 -0.000000232 -0.000002588 13 6 -0.000001860 0.000000514 -0.000007651 14 6 -0.000001851 -0.000000515 -0.000007637 15 6 0.000001537 0.000000205 -0.000002576 16 1 0.000001906 -0.000000137 -0.000002098 17 1 0.000008790 0.000000139 0.000000842 18 1 -0.000000194 0.000000295 -0.000010485 19 1 -0.000005056 -0.000000329 -0.000006191 20 1 -0.000005047 0.000000318 -0.000006190 21 1 -0.000000198 -0.000000295 -0.000010479 22 1 0.000001909 0.000000136 -0.000002097 23 1 0.000008787 -0.000000146 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013888 RMS 0.000004573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003605 RMS 0.000000836 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02305 0.00131 0.00286 0.00707 0.01013 Eigenvalues --- 0.01315 0.01396 0.01505 0.01719 0.01722 Eigenvalues --- 0.01973 0.02252 0.02581 0.02582 0.02999 Eigenvalues --- 0.03481 0.03732 0.04026 0.04148 0.04284 Eigenvalues --- 0.04410 0.04634 0.04779 0.05165 0.05939 Eigenvalues --- 0.06228 0.07092 0.07371 0.08082 0.08385 Eigenvalues --- 0.09313 0.10487 0.11708 0.11813 0.11992 Eigenvalues --- 0.13725 0.14322 0.17676 0.18667 0.23149 Eigenvalues --- 0.24206 0.25364 0.25673 0.27037 0.28195 Eigenvalues --- 0.29146 0.32558 0.32890 0.33618 0.33806 Eigenvalues --- 0.34003 0.34180 0.35916 0.35951 0.36083 Eigenvalues --- 0.36192 0.37322 0.37402 0.40921 0.42190 Eigenvalues --- 0.44089 0.90871 0.91785 Eigenvectors required to have negative eigenvalues: R6 R9 D6 D8 D55 1 -0.55712 -0.55712 -0.14703 0.14703 0.14079 D49 D63 D79 D58 D52 1 -0.14079 -0.13378 0.13378 0.12836 -0.12836 Angle between quadratic step and forces= 56.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R2 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R3 2.63423 0.00000 0.00000 0.00000 0.00000 2.63424 R4 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R5 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R6 4.28652 0.00000 0.00000 0.00002 0.00002 4.28654 R7 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R8 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R9 4.28653 0.00000 0.00000 0.00001 0.00001 4.28654 R10 2.27095 0.00000 0.00000 0.00000 0.00000 2.27094 R11 2.27095 0.00000 0.00000 0.00000 0.00000 2.27094 R12 2.65142 0.00000 0.00000 0.00001 0.00001 2.65142 R13 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R14 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R15 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R16 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R17 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R18 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R19 2.94463 0.00000 0.00000 0.00000 0.00000 2.94463 R20 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R21 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R22 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R23 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R24 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R25 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 A1 1.90738 0.00000 0.00000 -0.00001 -0.00001 1.90737 A2 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A3 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A4 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A5 2.09474 0.00000 0.00000 -0.00001 -0.00001 2.09473 A6 1.56653 0.00000 0.00000 0.00000 0.00000 1.56653 A7 1.70817 0.00000 0.00000 0.00004 0.00004 1.70821 A8 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A9 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A10 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A11 2.09474 0.00000 0.00000 -0.00001 -0.00001 2.09473 A12 1.56653 0.00000 0.00000 0.00000 0.00000 1.56653 A13 1.70817 0.00000 0.00000 0.00004 0.00004 1.70821 A14 1.87514 0.00000 0.00000 0.00001 0.00001 1.87515 A15 2.12560 0.00000 0.00000 -0.00001 -0.00001 2.12560 A16 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A17 1.87514 0.00000 0.00000 0.00001 0.00001 1.87515 A18 2.12560 0.00000 0.00000 -0.00001 -0.00001 2.12560 A19 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A20 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A21 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A22 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A23 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A24 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A25 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A26 1.72762 0.00000 0.00000 0.00000 0.00000 1.72762 A27 1.64603 0.00000 0.00000 0.00000 0.00000 1.64603 A28 1.72160 0.00000 0.00000 0.00001 0.00001 1.72161 A29 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A30 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A31 2.03547 0.00000 0.00000 -0.00001 -0.00001 2.03547 A32 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A33 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A34 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A35 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A36 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A37 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A38 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A39 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A40 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A41 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A42 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A43 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A44 1.72762 0.00000 0.00000 0.00000 0.00000 1.72762 A45 1.64603 0.00000 0.00000 0.00000 0.00000 1.64603 A46 1.72160 0.00000 0.00000 0.00001 0.00001 1.72161 A47 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A48 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A49 2.03547 0.00000 0.00000 -0.00001 -0.00001 2.03547 D1 -0.15982 0.00000 0.00000 0.00003 0.00003 -0.15978 D2 2.98947 0.00000 0.00000 0.00001 0.00001 2.98948 D3 0.15982 0.00000 0.00000 -0.00003 -0.00003 0.15978 D4 -2.98947 0.00000 0.00000 -0.00001 -0.00001 -2.98948 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.66547 0.00000 0.00000 -0.00003 -0.00003 2.66543 D7 -1.79683 0.00000 0.00000 0.00001 0.00001 -1.79682 D8 -2.66547 0.00000 0.00000 0.00004 0.00004 -2.66543 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.82089 0.00000 0.00000 0.00004 0.00004 1.82093 D11 1.79683 0.00000 0.00000 -0.00001 -0.00001 1.79682 D12 -1.82089 0.00000 0.00000 -0.00004 -0.00004 -1.82093 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.09671 0.00000 0.00000 0.00002 0.00002 -0.09669 D15 3.05352 0.00000 0.00000 0.00000 0.00000 3.05352 D16 -2.79981 0.00000 0.00000 0.00005 0.00005 -2.79976 D17 0.35041 0.00000 0.00000 0.00003 0.00003 0.35044 D18 1.83760 0.00000 0.00000 0.00003 0.00003 1.83764 D19 -1.29536 0.00000 0.00000 0.00001 0.00001 -1.29535 D20 0.98309 0.00000 0.00000 0.00000 0.00000 0.98309 D21 -1.12689 0.00000 0.00000 0.00000 0.00000 -1.12690 D22 3.10071 0.00000 0.00000 0.00000 0.00000 3.10071 D23 -3.05582 0.00000 0.00000 -0.00001 -0.00001 -3.05583 D24 1.11738 0.00000 0.00000 -0.00001 -0.00001 1.11737 D25 -0.93821 0.00000 0.00000 0.00000 0.00000 -0.93821 D26 -0.95626 0.00000 0.00000 -0.00002 -0.00002 -0.95627 D27 -3.06624 0.00000 0.00000 -0.00001 -0.00001 -3.06626 D28 1.16136 0.00000 0.00000 -0.00001 -0.00001 1.16135 D29 0.09671 0.00000 0.00000 -0.00002 -0.00002 0.09669 D30 -3.05352 0.00000 0.00000 0.00000 0.00000 -3.05352 D31 2.79982 0.00000 0.00000 -0.00005 -0.00005 2.79976 D32 -0.35041 0.00000 0.00000 -0.00003 -0.00003 -0.35044 D33 -1.83760 0.00000 0.00000 -0.00003 -0.00003 -1.83764 D34 1.29536 0.00000 0.00000 -0.00001 -0.00001 1.29535 D35 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98309 D36 1.12690 0.00000 0.00000 0.00000 0.00000 1.12690 D37 -3.10071 0.00000 0.00000 -0.00001 -0.00001 -3.10071 D38 3.05582 0.00000 0.00000 0.00001 0.00001 3.05583 D39 -1.11738 0.00000 0.00000 0.00001 0.00001 -1.11737 D40 0.93821 0.00000 0.00000 0.00000 0.00000 0.93821 D41 0.95626 0.00000 0.00000 0.00001 0.00001 0.95627 D42 3.06625 0.00000 0.00000 0.00001 0.00001 3.06626 D43 -1.16136 0.00000 0.00000 0.00001 0.00001 -1.16135 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.88879 0.00000 0.00000 0.00000 0.00000 -2.88878 D46 2.88879 0.00000 0.00000 0.00000 0.00000 2.88878 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D49 -0.61777 0.00000 0.00000 0.00000 0.00000 -0.61776 D50 2.96657 0.00000 0.00000 0.00001 0.00001 2.96659 D51 -1.75664 0.00000 0.00000 0.00000 0.00000 -1.75664 D52 2.77745 0.00000 0.00000 0.00001 0.00001 2.77746 D53 0.07861 0.00000 0.00000 0.00001 0.00001 0.07862 D54 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D55 0.61777 0.00000 0.00000 0.00000 0.00000 0.61776 D56 -2.96657 0.00000 0.00000 -0.00001 -0.00001 -2.96659 D57 1.75664 0.00000 0.00000 0.00000 0.00000 1.75664 D58 -2.77745 0.00000 0.00000 -0.00001 -0.00001 -2.77746 D59 -0.07861 0.00000 0.00000 -0.00001 -0.00001 -0.07862 D60 1.21087 0.00000 0.00000 0.00000 0.00000 1.21087 D61 -2.97422 0.00000 0.00000 0.00000 0.00000 -2.97422 D62 -0.97385 0.00000 0.00000 -0.00001 -0.00001 -0.97386 D63 -0.58478 0.00000 0.00000 0.00000 0.00000 -0.58477 D64 1.51332 0.00000 0.00000 0.00000 0.00000 1.51332 D65 -2.76950 0.00000 0.00000 -0.00001 -0.00001 -2.76950 D66 2.98948 0.00000 0.00000 0.00001 0.00001 2.98948 D67 -1.19561 0.00000 0.00000 0.00000 0.00000 -1.19560 D68 0.80476 0.00000 0.00000 0.00000 0.00000 0.80476 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.17840 0.00000 0.00000 -0.00001 -0.00001 -2.17841 D71 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07479 D72 -2.07479 0.00000 0.00000 0.00001 0.00001 -2.07478 D73 2.03000 0.00000 0.00000 0.00000 0.00000 2.02999 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.17840 0.00000 0.00000 0.00001 0.00001 2.17841 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -2.02999 0.00000 0.00000 0.00000 0.00000 -2.02999 D78 -1.21087 0.00000 0.00000 0.00000 0.00000 -1.21087 D79 0.58478 0.00000 0.00000 0.00000 0.00000 0.58477 D80 -2.98948 0.00000 0.00000 -0.00001 -0.00001 -2.98948 D81 0.97385 0.00000 0.00000 0.00001 0.00001 0.97386 D82 2.76949 0.00000 0.00000 0.00001 0.00001 2.76950 D83 -0.80476 0.00000 0.00000 0.00000 0.00000 -0.80476 D84 2.97422 0.00000 0.00000 0.00001 0.00001 2.97422 D85 -1.51333 0.00000 0.00000 0.00000 0.00000 -1.51332 D86 1.19561 0.00000 0.00000 0.00000 0.00000 1.19560 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-4.907046D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4 -DE/DX = 0.0 ! ! R3 R(2,3) 1.394 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4795 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2683 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0817 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4795 -DE/DX = 0.0 ! ! R9 R(3,15) 2.2683 -DE/DX = 0.0 ! ! R10 R(6,7) 1.2017 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2017 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4031 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3912 -DE/DX = 0.0 ! ! R14 R(10,23) 1.0867 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3912 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0867 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R20 R(13,18) 1.098 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0951 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0951 -DE/DX = 0.0 ! ! R24 R(14,21) 1.098 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0875 -DE/DX = 0.0 ! ! A1 A(6,1,8) 109.2848 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.6733 -DE/DX = 0.0 ! ! A3 A(3,2,8) 107.4971 -DE/DX = 0.0 ! ! A4 A(3,2,12) 107.142 -DE/DX = 0.0 ! ! A5 A(4,2,8) 120.0196 -DE/DX = 0.0 ! ! A6 A(4,2,12) 89.7555 -DE/DX = 0.0 ! ! A7 A(8,2,12) 97.8708 -DE/DX = 0.0 ! ! A8 A(2,3,5) 126.6733 -DE/DX = 0.0 ! ! A9 A(2,3,6) 107.4971 -DE/DX = 0.0 ! ! A10 A(2,3,15) 107.142 -DE/DX = 0.0 ! ! A11 A(5,3,6) 120.0196 -DE/DX = 0.0 ! ! A12 A(5,3,15) 89.7555 -DE/DX = 0.0 ! ! A13 A(6,3,15) 97.8708 -DE/DX = 0.0 ! ! A14 A(1,6,3) 107.4374 -DE/DX = 0.0 ! ! A15 A(1,6,7) 121.7881 -DE/DX = 0.0 ! ! A16 A(3,6,7) 130.7727 -DE/DX = 0.0 ! ! A17 A(1,8,2) 107.4374 -DE/DX = 0.0 ! ! A18 A(1,8,9) 121.7881 -DE/DX = 0.0 ! ! A19 A(2,8,9) 130.7727 -DE/DX = 0.0 ! ! A20 A(11,10,15) 118.5084 -DE/DX = 0.0 ! ! A21 A(11,10,23) 119.7789 -DE/DX = 0.0 ! ! A22 A(15,10,23) 120.0938 -DE/DX = 0.0 ! ! A23 A(10,11,12) 118.5084 -DE/DX = 0.0 ! ! A24 A(10,11,17) 119.7789 -DE/DX = 0.0 ! ! A25 A(12,11,17) 120.0939 -DE/DX = 0.0 ! ! A26 A(2,12,11) 98.9851 -DE/DX = 0.0 ! ! A27 A(2,12,13) 94.3108 -DE/DX = 0.0 ! ! A28 A(2,12,16) 98.6407 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.6018 -DE/DX = 0.0 ! ! A30 A(11,12,16) 118.9664 -DE/DX = 0.0 ! ! A31 A(13,12,16) 116.6241 -DE/DX = 0.0 ! ! A32 A(12,13,14) 112.7724 -DE/DX = 0.0 ! ! A33 A(12,13,18) 106.995 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.5359 -DE/DX = 0.0 ! ! A35 A(14,13,18) 109.3042 -DE/DX = 0.0 ! ! A36 A(14,13,19) 111.2006 -DE/DX = 0.0 ! ! A37 A(18,13,19) 105.6909 -DE/DX = 0.0 ! ! A38 A(13,14,15) 112.7724 -DE/DX = 0.0 ! ! A39 A(13,14,20) 111.2006 -DE/DX = 0.0 ! ! A40 A(13,14,21) 109.3042 -DE/DX = 0.0 ! ! A41 A(15,14,20) 110.5359 -DE/DX = 0.0 ! ! A42 A(15,14,21) 106.995 -DE/DX = 0.0 ! ! A43 A(20,14,21) 105.6909 -DE/DX = 0.0 ! ! A44 A(3,15,10) 98.9851 -DE/DX = 0.0 ! ! A45 A(3,15,14) 94.3107 -DE/DX = 0.0 ! ! A46 A(3,15,22) 98.6407 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.6018 -DE/DX = 0.0 ! ! A48 A(10,15,22) 118.9664 -DE/DX = 0.0 ! ! A49 A(14,15,22) 116.6241 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -9.1568 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 171.284 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 9.1568 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -171.284 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 152.7199 -DE/DX = 0.0 ! ! D7 D(4,2,3,15) -102.951 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -152.7199 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,15) 104.3291 -DE/DX = 0.0 ! ! D11 D(12,2,3,5) 102.9509 -DE/DX = 0.0 ! ! D12 D(12,2,3,6) -104.3292 -DE/DX = 0.0 ! ! D13 D(12,2,3,15) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,8,1) -5.5409 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) 174.9538 -DE/DX = 0.0 ! ! D16 D(4,2,8,1) -160.4176 -DE/DX = 0.0 ! ! D17 D(4,2,8,9) 20.0771 -DE/DX = 0.0 ! ! D18 D(12,2,8,1) 105.2868 -DE/DX = 0.0 ! ! D19 D(12,2,8,9) -74.2185 -DE/DX = 0.0 ! ! D20 D(3,2,12,11) 56.3271 -DE/DX = 0.0 ! ! D21 D(3,2,12,13) -64.5663 -DE/DX = 0.0 ! ! D22 D(3,2,12,16) 177.6574 -DE/DX = 0.0 ! ! D23 D(4,2,12,11) -175.0856 -DE/DX = 0.0 ! ! D24 D(4,2,12,13) 64.021 -DE/DX = 0.0 ! ! D25 D(4,2,12,16) -53.7553 -DE/DX = 0.0 ! ! D26 D(8,2,12,11) -54.7894 -DE/DX = 0.0 ! ! D27 D(8,2,12,13) -175.6829 -DE/DX = 0.0 ! ! D28 D(8,2,12,16) 66.5409 -DE/DX = 0.0 ! ! D29 D(2,3,6,1) 5.5409 -DE/DX = 0.0 ! ! D30 D(2,3,6,7) -174.9538 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 160.4176 -DE/DX = 0.0 ! ! D32 D(5,3,6,7) -20.0771 -DE/DX = 0.0 ! ! D33 D(15,3,6,1) -105.2868 -DE/DX = 0.0 ! ! D34 D(15,3,6,7) 74.2185 -DE/DX = 0.0 ! ! D35 D(2,3,15,10) -56.3271 -DE/DX = 0.0 ! ! D36 D(2,3,15,14) 64.5664 -DE/DX = 0.0 ! ! D37 D(2,3,15,22) -177.6574 -DE/DX = 0.0 ! ! D38 D(5,3,15,10) 175.0856 -DE/DX = 0.0 ! ! D39 D(5,3,15,14) -64.0209 -DE/DX = 0.0 ! ! D40 D(5,3,15,22) 53.7553 -DE/DX = 0.0 ! ! D41 D(6,3,15,10) 54.7895 -DE/DX = 0.0 ! ! D42 D(6,3,15,14) 175.6829 -DE/DX = 0.0 ! ! D43 D(6,3,15,22) -66.5408 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) -165.5152 -DE/DX = 0.0 ! ! D46 D(23,10,11,12) 165.5152 -DE/DX = 0.0 ! ! D47 D(23,10,11,17) 0.0 -DE/DX = 0.0 ! ! D48 D(11,10,15,3) 64.8203 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) -35.3954 -DE/DX = 0.0 ! ! D50 D(11,10,15,22) 169.9721 -DE/DX = 0.0 ! ! D51 D(23,10,15,3) -100.648 -DE/DX = 0.0 ! ! D52 D(23,10,15,14) 159.1364 -DE/DX = 0.0 ! ! D53 D(23,10,15,22) 4.5038 -DE/DX = 0.0 ! ! D54 D(10,11,12,2) -64.8203 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 35.3954 -DE/DX = 0.0 ! ! D56 D(10,11,12,16) -169.9721 -DE/DX = 0.0 ! ! D57 D(17,11,12,2) 100.6479 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -159.1364 -DE/DX = 0.0 ! ! D59 D(17,11,12,16) -4.5039 -DE/DX = 0.0 ! ! D60 D(2,12,13,14) 69.3775 -DE/DX = 0.0 ! ! D61 D(2,12,13,18) -170.4101 -DE/DX = 0.0 ! ! D62 D(2,12,13,19) -55.7976 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) -33.5053 -DE/DX = 0.0 ! ! D64 D(11,12,13,18) 86.7071 -DE/DX = 0.0 ! ! D65 D(11,12,13,19) -158.6804 -DE/DX = 0.0 ! ! D66 D(16,12,13,14) 171.2843 -DE/DX = 0.0 ! ! D67 D(16,12,13,18) -68.5032 -DE/DX = 0.0 ! ! D68 D(16,12,13,19) 46.1092 -DE/DX = 0.0 ! ! D69 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D70 D(12,13,14,20) -124.8131 -DE/DX = 0.0 ! ! D71 D(12,13,14,21) 118.8768 -DE/DX = 0.0 ! ! D72 D(18,13,14,15) -118.8767 -DE/DX = 0.0 ! ! D73 D(18,13,14,20) 116.3102 -DE/DX = 0.0 ! ! D74 D(18,13,14,21) 0.0001 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 124.8131 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) 0.0001 -DE/DX = 0.0 ! ! D77 D(19,13,14,21) -116.3101 -DE/DX = 0.0 ! ! D78 D(13,14,15,3) -69.3775 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 33.5052 -DE/DX = 0.0 ! ! D80 D(13,14,15,22) -171.2843 -DE/DX = 0.0 ! ! D81 D(20,14,15,3) 55.7976 -DE/DX = 0.0 ! ! D82 D(20,14,15,10) 158.6803 -DE/DX = 0.0 ! ! D83 D(20,14,15,22) -46.1092 -DE/DX = 0.0 ! ! D84 D(21,14,15,3) 170.4101 -DE/DX = 0.0 ! ! D85 D(21,14,15,10) -86.7072 -DE/DX = 0.0 ! ! 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the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 31 minutes 27.9 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 16 18:47:53 2010.