Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo \guess3 frozen\DFT\KK_exo_DFT.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- KK_exo_DFT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.29786 0.69833 -0.65471 C 1.37284 1.36266 0.10686 C 0.9416 0.77962 1.44137 C 0.9412 -0.7792 1.44163 C 1.37231 -1.36293 0.10739 C 2.29761 -0.69926 -0.6544 H 2.85225 1.2245 -1.40801 H 1.24331 2.42267 -0.0074 H 1.67023 1.12416 2.16738 H 1.6696 -1.12388 2.16781 H 1.24237 -2.42293 -0.00643 H 2.85186 -1.22595 -1.40744 H -0.01093 -1.17733 1.75647 H -0.01028 1.17834 1.75617 C -1.43804 -1.14439 -0.20506 C -0.38598 -0.68663 -1.14222 C -0.38583 0.6865 -1.14236 C -1.4377 1.14464 -0.20513 H -0.07617 -1.32064 -1.93762 H -0.07602 1.32029 -1.93795 O -1.81742 -2.23893 0.07227 O -1.81671 2.23931 0.07219 O -1.96731 0.00022 0.39263 Add virtual bond connecting atoms C16 and C5 Dist= 4.27D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3976 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0732 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5188 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2607 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5588 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0848 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.079 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.079 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.37 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.074 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.2606 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0732 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4814 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1912 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.3955 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3731 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0633 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4815 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0633 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.1912 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.3955 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.99 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0827 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3766 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6025 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0582 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.1889 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.9841 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 98.617 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 98.1978 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.588 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 105.9869 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 111.4068 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.523 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 111.6703 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.2563 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.5887 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 108.5228 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 111.6701 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 105.9838 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 111.4082 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.2576 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.6034 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.9823 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 98.6177 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.0596 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 94.1876 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 98.1972 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.9909 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.3762 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.0818 calculate D2E/DX2 analytically ! ! A31 A(16,15,21) 131.1024 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 106.669 calculate D2E/DX2 analytically ! ! A33 A(21,15,23) 122.2188 calculate D2E/DX2 analytically ! ! A34 A(5,16,15) 96.3286 calculate D2E/DX2 analytically ! ! A35 A(5,16,17) 107.4055 calculate D2E/DX2 analytically ! ! A36 A(5,16,19) 90.4869 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.0072 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 119.7285 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 126.5953 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 107.4054 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 96.3309 calculate D2E/DX2 analytically ! ! A42 A(2,17,20) 90.4876 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 108.0056 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 126.5953 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 119.7288 calculate D2E/DX2 analytically ! ! A46 A(17,18,22) 131.1024 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 106.669 calculate D2E/DX2 analytically ! ! A48 A(22,18,23) 122.2187 calculate D2E/DX2 analytically ! ! A49 A(15,23,18) 110.1952 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.9279 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.4322 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -67.4521 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -159.3568 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.7169 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 98.2632 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0044 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.8203 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.8132 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0028 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.8546 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 85.6421 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -159.2015 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 170.5452 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -70.9581 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 44.1984 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 66.9951 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,9) -174.5082 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) -59.3518 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 57.8353 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 168.9792 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -71.0274 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,16) -62.9656 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,18) 48.1783 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,20) 168.1717 calculate D2E/DX2 analytically ! ! D26 D(8,2,17,16) 179.0306 calculate D2E/DX2 analytically ! ! D27 D(8,2,17,18) -69.8255 calculate D2E/DX2 analytically ! ! D28 D(8,2,17,20) 50.1679 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0078 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 117.0036 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -126.1995 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -116.9915 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0043 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 116.8012 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 126.213 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.7912 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.0057 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 32.844 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -170.5542 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) -67.0049 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -85.6511 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 70.9508 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) 174.5001 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 159.1921 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -44.206 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,16) 59.3432 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -34.9303 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 159.356 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 169.4288 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 3.7151 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) 67.4499 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) -98.2638 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,15) -48.1942 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,17) 62.9504 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,19) -168.1871 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,15) -168.9959 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,17) -57.8512 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,19) 71.0112 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,15) 69.8077 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,17) -179.0477 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,19) -50.1852 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,5) -72.2489 calculate D2E/DX2 analytically ! ! D63 D(21,15,16,17) 177.1097 calculate D2E/DX2 analytically ! ! D64 D(21,15,16,19) 21.9478 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,5) 106.5985 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -4.0429 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) -159.2048 calculate D2E/DX2 analytically ! ! D68 D(16,15,23,18) 6.7219 calculate D2E/DX2 analytically ! ! D69 D(21,15,23,18) -174.3047 calculate D2E/DX2 analytically ! ! D70 D(5,16,17,2) 0.0092 calculate D2E/DX2 analytically ! ! D71 D(5,16,17,18) -102.8999 calculate D2E/DX2 analytically ! ! D72 D(5,16,17,20) 104.125 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,2) 102.9163 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0072 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,20) -152.9678 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,2) -104.1059 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,18) 152.9851 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,20) 0.01 calculate D2E/DX2 analytically ! ! D79 D(2,17,18,22) 72.237 calculate D2E/DX2 analytically ! ! D80 D(2,17,18,23) -106.6109 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,22) -177.1211 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) 4.031 calculate D2E/DX2 analytically ! ! D83 D(20,17,18,22) -21.9618 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,23) 159.1903 calculate D2E/DX2 analytically ! ! D85 D(17,18,23,15) -6.7175 calculate D2E/DX2 analytically ! ! D86 D(22,18,23,15) 174.3086 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297860 0.698332 -0.654711 2 6 0 1.372836 1.362664 0.106863 3 6 0 0.941600 0.779618 1.441365 4 6 0 0.941198 -0.779204 1.441627 5 6 0 1.372311 -1.362934 0.107393 6 6 0 2.297614 -0.699255 -0.654397 7 1 0 2.852249 1.224498 -1.408008 8 1 0 1.243306 2.422665 -0.007400 9 1 0 1.670231 1.124164 2.167376 10 1 0 1.669600 -1.123881 2.167813 11 1 0 1.242372 -2.422933 -0.006434 12 1 0 2.851857 -1.225949 -1.407435 13 1 0 -0.010925 -1.177326 1.756474 14 1 0 -0.010281 1.178339 1.756171 15 6 0 -1.438037 -1.144389 -0.205063 16 6 0 -0.385978 -0.686633 -1.142220 17 6 0 -0.385828 0.686495 -1.142355 18 6 0 -1.437697 1.144636 -0.205130 19 1 0 -0.076169 -1.320643 -1.937621 20 1 0 -0.076015 1.320291 -1.937947 21 8 0 -1.817421 -2.238932 0.072274 22 8 0 -1.816706 2.239307 0.072190 23 8 0 -1.967312 0.000223 0.392634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370037 0.000000 3 C 2.497916 1.518816 0.000000 4 C 2.901427 2.560372 1.558822 0.000000 5 C 2.384588 2.725598 2.560375 1.518809 0.000000 6 C 1.397587 2.384584 2.901389 2.497914 1.370029 7 H 1.073152 2.121930 3.459397 3.973331 3.343869 8 H 2.122362 1.073981 2.211233 3.527451 3.789536 9 H 2.922230 2.095481 1.084761 2.163564 3.243138 10 H 3.417867 3.243222 2.163566 1.084766 2.095437 11 H 3.358067 3.789538 3.527452 2.211206 1.073983 12 H 2.139244 3.343878 3.973291 3.459386 2.121915 13 H 3.829151 3.329799 2.199142 1.078966 2.160384 14 H 3.371984 2.160372 1.078962 2.199142 3.329880 15 C 4.189837 3.779368 3.474939 2.916455 2.836097 16 C 3.059212 2.975442 3.253808 2.906240 2.260641 17 C 2.727658 2.260674 2.906260 3.253649 2.975413 18 C 3.788891 2.836190 2.916374 3.474494 3.779117 19 H 3.370183 3.671467 4.106641 3.570365 2.506385 20 H 2.769262 2.506434 3.570381 4.106595 3.671615 21 O 5.107990 4.811489 4.312569 3.408212 3.308020 22 O 4.453385 3.308003 3.407871 4.311937 4.811155 23 O 4.447019 3.618632 3.188897 3.188624 3.618375 6 7 8 9 10 6 C 0.000000 7 H 2.139246 0.000000 8 H 3.358058 2.446631 0.000000 9 H 3.417729 3.767042 2.568661 0.000000 10 H 2.922256 4.438473 4.182256 2.248045 0.000000 11 H 2.122371 4.226094 4.845598 4.182154 2.568542 12 H 1.073153 2.450447 4.226100 4.438304 3.767034 13 H 3.371973 4.896986 4.200510 2.879580 1.730959 14 H 3.829174 4.267111 2.495999 1.730938 2.879525 15 C 3.788817 5.046311 4.466827 4.520634 3.910034 16 C 2.727599 3.769506 3.689189 4.296558 3.920830 17 C 3.059292 3.293199 2.637515 3.920874 4.296447 18 C 4.189788 4.456112 2.976614 3.910041 4.520213 19 H 2.769049 3.915848 4.413516 5.087042 4.465536 20 H 3.370487 2.977372 2.585121 4.465593 5.087083 21 O 4.453332 5.999367 5.577175 5.278597 4.218286 22 O 5.107906 5.001996 3.066534 4.218066 5.277973 23 O 4.446924 5.288604 4.041821 4.200556 4.200238 11 12 13 14 15 11 H 0.000000 12 H 2.446634 0.000000 13 H 2.496024 4.267107 0.000000 14 H 4.200604 4.897023 2.355665 0.000000 15 C 2.976360 4.455956 2.425976 3.358570 0.000000 16 C 2.637474 3.293141 2.963760 3.466978 1.481429 17 C 3.689159 3.769657 3.466640 2.963849 2.310367 18 C 4.466520 5.046334 3.357838 2.425975 2.289025 19 H 2.585165 2.977146 3.697450 4.460196 2.210771 20 H 4.413685 3.916276 4.459941 3.697429 3.306454 21 O 3.066331 5.001783 2.688301 4.216516 1.191164 22 O 5.576793 5.999397 4.215571 2.687865 3.416088 23 O 4.041412 5.288491 2.659724 2.660293 1.395532 16 17 18 19 20 16 C 0.000000 17 C 1.373128 0.000000 18 C 2.310367 1.481456 0.000000 19 H 1.063303 2.181041 3.306491 0.000000 20 H 2.181055 1.063319 2.210811 2.640934 0.000000 21 O 2.435910 3.476047 3.416091 2.813342 4.443147 22 O 3.476046 2.435930 1.191159 4.443203 2.813405 23 O 2.308282 2.308301 1.395527 3.278902 3.278901 21 22 23 21 O 0.000000 22 O 4.478239 0.000000 23 O 2.266917 2.266906 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297860 0.698332 -0.654711 2 6 0 1.372836 1.362664 0.106863 3 6 0 0.941600 0.779618 1.441365 4 6 0 0.941198 -0.779204 1.441627 5 6 0 1.372311 -1.362934 0.107393 6 6 0 2.297614 -0.699255 -0.654397 7 1 0 2.852249 1.224498 -1.408008 8 1 0 1.243307 2.422665 -0.007400 9 1 0 1.670231 1.124164 2.167376 10 1 0 1.669600 -1.123881 2.167813 11 1 0 1.242372 -2.422933 -0.006434 12 1 0 2.851857 -1.225949 -1.407435 13 1 0 -0.010925 -1.177326 1.756474 14 1 0 -0.010281 1.178339 1.756171 15 6 0 -1.438037 -1.144389 -0.205063 16 6 0 -0.385978 -0.686633 -1.142220 17 6 0 -0.385828 0.686495 -1.142355 18 6 0 -1.437697 1.144636 -0.205130 19 1 0 -0.076169 -1.320643 -1.937621 20 1 0 -0.076015 1.320291 -1.937947 21 8 0 -1.817421 -2.238932 0.072274 22 8 0 -1.816705 2.239307 0.072190 23 8 0 -1.967312 0.000224 0.392634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022719 0.9008902 0.6865888 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2899889498 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674829103 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.62D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-04 1.71D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.60D-07 7.48D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.49D-10 3.39D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.11D-13 1.08D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.80D-16 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 402 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20109 -19.15311 -19.15311 -10.32732 -10.32730 Alpha occ. eigenvalues -- -10.22487 -10.22485 -10.21911 -10.21845 -10.20439 Alpha occ. eigenvalues -- -10.20427 -10.20422 -10.20373 -1.12885 -1.06978 Alpha occ. eigenvalues -- -1.02927 -0.87407 -0.81837 -0.77124 -0.76941 Alpha occ. eigenvalues -- -0.68756 -0.64133 -0.62268 -0.61875 -0.57484 Alpha occ. eigenvalues -- -0.53760 -0.51234 -0.50392 -0.49304 -0.46330 Alpha occ. eigenvalues -- -0.45315 -0.44429 -0.44338 -0.43963 -0.43094 Alpha occ. eigenvalues -- -0.41619 -0.41387 -0.39105 -0.37244 -0.37104 Alpha occ. eigenvalues -- -0.35393 -0.34407 -0.32181 -0.30303 -0.27635 Alpha occ. eigenvalues -- -0.26188 -0.24383 Alpha virt. eigenvalues -- -0.07371 -0.04585 0.04157 0.04759 0.07493 Alpha virt. eigenvalues -- 0.10081 0.10314 0.12007 0.12544 0.12947 Alpha virt. eigenvalues -- 0.15314 0.15528 0.17725 0.18128 0.18860 Alpha virt. eigenvalues -- 0.20306 0.21613 0.22271 0.22832 0.24399 Alpha virt. eigenvalues -- 0.27339 0.29106 0.32748 0.33165 0.39991 Alpha virt. eigenvalues -- 0.40862 0.42590 0.46385 0.46426 0.46581 Alpha virt. eigenvalues -- 0.49181 0.51278 0.52845 0.53549 0.54150 Alpha virt. eigenvalues -- 0.56488 0.58095 0.59878 0.60443 0.61501 Alpha virt. eigenvalues -- 0.62314 0.64517 0.64682 0.65593 0.68525 Alpha virt. eigenvalues -- 0.70366 0.70775 0.73772 0.76351 0.77502 Alpha virt. eigenvalues -- 0.77661 0.80068 0.80768 0.81469 0.83155 Alpha virt. eigenvalues -- 0.83357 0.84613 0.84915 0.86486 0.87142 Alpha virt. eigenvalues -- 0.87205 0.89591 0.90764 0.91937 0.93749 Alpha virt. eigenvalues -- 0.95043 0.97966 0.99290 1.00949 1.01728 Alpha virt. eigenvalues -- 1.04863 1.07751 1.08553 1.10670 1.11843 Alpha virt. eigenvalues -- 1.14510 1.17586 1.19371 1.22335 1.24502 Alpha virt. eigenvalues -- 1.26277 1.30428 1.32674 1.35092 1.39101 Alpha virt. eigenvalues -- 1.39705 1.41286 1.44427 1.48310 1.48770 Alpha virt. eigenvalues -- 1.50029 1.51366 1.51504 1.61245 1.62883 Alpha virt. eigenvalues -- 1.70861 1.71218 1.71407 1.74004 1.76800 Alpha virt. eigenvalues -- 1.77572 1.78611 1.80451 1.81934 1.84008 Alpha virt. eigenvalues -- 1.85624 1.86274 1.86907 1.88684 1.91380 Alpha virt. eigenvalues -- 1.96179 1.96884 1.98158 1.99895 2.00452 Alpha virt. eigenvalues -- 2.05959 2.06271 2.08191 2.11051 2.12595 Alpha virt. eigenvalues -- 2.17224 2.19142 2.23681 2.23899 2.26030 Alpha virt. eigenvalues -- 2.26726 2.29760 2.30823 2.31777 2.37020 Alpha virt. eigenvalues -- 2.38180 2.42228 2.44605 2.47738 2.52306 Alpha virt. eigenvalues -- 2.55233 2.57801 2.60618 2.64012 2.65515 Alpha virt. eigenvalues -- 2.66989 2.67265 2.68884 2.71057 2.71836 Alpha virt. eigenvalues -- 2.74108 2.83576 2.85137 2.92219 2.94539 Alpha virt. eigenvalues -- 3.00847 3.04993 3.13396 3.15702 3.24608 Alpha virt. eigenvalues -- 4.07524 4.13333 4.14530 4.21031 4.30459 Alpha virt. eigenvalues -- 4.33804 4.40084 4.41478 4.52139 4.57170 Alpha virt. eigenvalues -- 4.59791 4.76539 4.99345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892054 0.548167 -0.030789 -0.031042 -0.037609 0.515500 2 C 0.548167 4.980462 0.382813 -0.033410 -0.023661 -0.037612 3 C -0.030789 0.382813 5.085838 0.324433 -0.033414 -0.031036 4 C -0.031042 -0.033410 0.324433 5.085859 0.382804 -0.030793 5 C -0.037609 -0.023661 -0.033414 0.382804 4.980470 0.548177 6 C 0.515500 -0.037612 -0.031036 -0.030793 0.548177 4.892049 7 H 0.373026 -0.051734 0.005514 -0.000142 0.006154 -0.049863 8 H -0.040265 0.366344 -0.046346 0.004913 0.000209 0.007072 9 H -0.006188 -0.038293 0.377462 -0.033003 0.001922 0.001849 10 H 0.001849 0.001922 -0.033002 0.377458 -0.038294 -0.006188 11 H 0.007072 0.000209 0.004913 -0.046348 0.366343 -0.040262 12 H -0.049864 0.006154 -0.000142 0.005514 -0.051734 0.373025 13 H 0.000954 0.001480 -0.026028 0.359708 -0.030936 0.003436 14 H 0.003437 -0.030935 0.359706 -0.026029 0.001482 0.000954 15 C 0.000513 -0.000089 0.000358 -0.003255 -0.003264 0.000324 16 C -0.032428 -0.018600 -0.010411 -0.006812 0.098488 -0.012793 17 C -0.012791 0.098488 -0.006813 -0.010411 -0.018601 -0.032424 18 C 0.000324 -0.003268 -0.003251 0.000357 -0.000090 0.000512 19 H -0.000328 0.001000 0.000095 0.001149 -0.010692 -0.004700 20 H -0.004701 -0.010689 0.001148 0.000095 0.001000 -0.000327 21 O 0.000003 0.000023 0.000036 -0.005515 -0.000914 0.000238 22 O 0.000238 -0.000912 -0.005521 0.000036 0.000023 0.000003 23 O 0.000012 -0.001945 0.001585 0.001587 -0.001949 0.000012 7 8 9 10 11 12 1 C 0.373026 -0.040265 -0.006188 0.001849 0.007072 -0.049864 2 C -0.051734 0.366344 -0.038293 0.001922 0.000209 0.006154 3 C 0.005514 -0.046346 0.377462 -0.033002 0.004913 -0.000142 4 C -0.000142 0.004913 -0.033003 0.377458 -0.046348 0.005514 5 C 0.006154 0.000209 0.001922 -0.038294 0.366343 -0.051734 6 C -0.049863 0.007072 0.001849 -0.006188 -0.040262 0.373025 7 H 0.591099 -0.007563 -0.000061 -0.000003 -0.000141 -0.007566 8 H -0.007563 0.563194 -0.000718 -0.000115 -0.000003 -0.000141 9 H -0.000061 -0.000718 0.570224 -0.012657 -0.000115 -0.000003 10 H -0.000003 -0.000115 -0.012657 0.570225 -0.000719 -0.000061 11 H -0.000141 -0.000003 -0.000115 -0.000719 0.563188 -0.007563 12 H -0.007566 -0.000141 -0.000003 -0.000061 -0.007563 0.591104 13 H 0.000015 -0.000133 0.003846 -0.034877 -0.000789 -0.000187 14 H -0.000187 -0.000791 -0.034879 0.003845 -0.000133 0.000015 15 C 0.000009 -0.000007 -0.000073 0.000184 -0.000445 -0.000017 16 C -0.000190 0.001615 0.000143 0.002037 -0.012684 0.000735 17 C 0.000736 -0.012679 0.002036 0.000143 0.001616 -0.000190 18 C -0.000017 -0.000445 0.000184 -0.000073 -0.000007 0.000009 19 H -0.000016 -0.000038 0.000006 -0.000041 -0.000982 0.001011 20 H 0.001011 -0.000982 -0.000041 0.000006 -0.000038 -0.000016 21 O 0.000000 0.000000 -0.000002 -0.000015 0.002812 -0.000001 22 O -0.000001 0.002809 -0.000015 -0.000002 0.000000 0.000000 23 O 0.000000 0.000068 0.000087 0.000087 0.000069 0.000000 13 14 15 16 17 18 1 C 0.000954 0.003437 0.000513 -0.032428 -0.012791 0.000324 2 C 0.001480 -0.030935 -0.000089 -0.018600 0.098488 -0.003268 3 C -0.026028 0.359706 0.000358 -0.010411 -0.006813 -0.003251 4 C 0.359708 -0.026029 -0.003255 -0.006812 -0.010411 0.000357 5 C -0.030936 0.001482 -0.003264 0.098488 -0.018601 -0.000090 6 C 0.003436 0.000954 0.000324 -0.012793 -0.032424 0.000512 7 H 0.000015 -0.000187 0.000009 -0.000190 0.000736 -0.000017 8 H -0.000133 -0.000791 -0.000007 0.001615 -0.012679 -0.000445 9 H 0.003846 -0.034879 -0.000073 0.000143 0.002036 0.000184 10 H -0.034877 0.003845 0.000184 0.002037 0.000143 -0.000073 11 H -0.000789 -0.000133 -0.000445 -0.012684 0.001616 -0.000007 12 H -0.000187 0.000015 -0.000017 0.000735 -0.000190 0.000009 13 H 0.536115 -0.008176 0.009918 -0.008962 0.001065 -0.000378 14 H -0.008176 0.536114 -0.000377 0.001064 -0.008959 0.009920 15 C 0.009918 -0.000377 4.316418 0.327896 -0.027576 -0.024824 16 C -0.008962 0.001064 0.327896 5.390326 0.364219 -0.027588 17 C 0.001065 -0.008959 -0.027576 0.364219 5.390329 0.327908 18 C -0.000378 0.009920 -0.024824 -0.027588 0.327908 4.316399 19 H 0.000130 -0.000024 -0.030019 0.368155 -0.033408 0.004429 20 H -0.000024 0.000130 0.004428 -0.033406 0.368156 -0.030015 21 O 0.005398 -0.000014 0.595943 -0.074374 0.003828 0.000188 22 O -0.000014 0.005408 0.000190 0.003827 -0.074373 0.595912 23 O -0.000754 -0.000760 0.207962 -0.102809 -0.102822 0.207993 19 20 21 22 23 1 C -0.000328 -0.004701 0.000003 0.000238 0.000012 2 C 0.001000 -0.010689 0.000023 -0.000912 -0.001945 3 C 0.000095 0.001148 0.000036 -0.005521 0.001585 4 C 0.001149 0.000095 -0.005515 0.000036 0.001587 5 C -0.010692 0.001000 -0.000914 0.000023 -0.001949 6 C -0.004700 -0.000327 0.000238 0.000003 0.000012 7 H -0.000016 0.001011 0.000000 -0.000001 0.000000 8 H -0.000038 -0.000982 0.000000 0.002809 0.000068 9 H 0.000006 -0.000041 -0.000002 -0.000015 0.000087 10 H -0.000041 0.000006 -0.000015 -0.000002 0.000087 11 H -0.000982 -0.000038 0.002812 0.000000 0.000069 12 H 0.001011 -0.000016 -0.000001 0.000000 0.000000 13 H 0.000130 -0.000024 0.005398 -0.000014 -0.000754 14 H -0.000024 0.000130 -0.000014 0.005408 -0.000760 15 C -0.030019 0.004428 0.595943 0.000190 0.207962 16 C 0.368155 -0.033406 -0.074374 0.003827 -0.102809 17 C -0.033408 0.368156 0.003828 -0.074373 -0.102822 18 C 0.004429 -0.030015 0.000188 0.595912 0.207993 19 H 0.531534 -0.003128 0.000176 -0.000037 0.002912 20 H -0.003128 0.531519 -0.000037 0.000176 0.002912 21 O 0.000176 -0.000037 7.988372 -0.000030 -0.063597 22 O -0.000037 0.000176 -0.000030 7.988400 -0.063598 23 O 0.002912 0.002912 -0.063597 -0.063598 8.392641 Mulliken charges: 1 1 C -0.097142 2 C -0.135916 3 C -0.317147 4 C -0.317155 5 C -0.135914 6 C -0.097153 7 H 0.139919 8 H 0.164001 9 H 0.168289 10 H 0.168290 11 H 0.164010 12 H 0.139917 13 H 0.189193 14 H 0.189191 15 C 0.625805 16 C -0.217448 17 C -0.217475 18 C 0.625823 19 H 0.172816 20 H 0.172824 21 O -0.452517 22 O -0.452519 23 O -0.479693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042778 2 C 0.028085 3 C 0.040333 4 C 0.040328 5 C 0.028096 6 C 0.042764 15 C 0.625805 16 C -0.044632 17 C -0.044651 18 C 0.625823 21 O -0.452517 22 O -0.452519 23 O -0.479693 APT charges: 1 1 C -0.408034 2 C -0.669955 3 C -0.890128 4 C -0.890074 5 C -0.669922 6 C -0.408072 7 H 0.617377 8 H 0.502561 9 H 0.592584 10 H 0.592570 11 H 0.502525 12 H 0.617371 13 H 0.340673 14 H 0.340714 15 C -0.347850 16 C -0.565972 17 C -0.566062 18 C -0.347736 19 H 0.542439 20 H 0.542483 21 O 0.389025 22 O 0.388929 23 O -0.205446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.209343 2 C -0.167394 3 C 0.043170 4 C 0.043170 5 C -0.167397 6 C 0.209299 15 C -0.347850 16 C -0.023533 17 C -0.023579 18 C -0.347736 21 O 0.389025 22 O 0.388929 23 O -0.205446 Electronic spatial extent (au): = 1840.1114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0113 Y= -0.0006 Z= -1.5971 Tot= 5.2596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.8069 YY= -81.5080 ZZ= -68.5213 XY= -0.0009 XZ= 1.5783 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8615 YY= -4.5626 ZZ= 8.4241 XY= -0.0009 XZ= 1.5783 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1589 YYY= -0.0091 ZZZ= 1.2458 XYY= 25.4147 XXY= 0.0081 XXZ= -10.3859 XZZ= -0.4193 YZZ= 0.0014 YYZ= -4.0381 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1174.2225 YYYY= -838.3606 ZZZZ= -407.5049 XXXY= -0.0171 XXXZ= -8.8184 YYYX= 0.0021 YYYZ= 0.0005 ZZZX= -3.9189 ZZZY= -0.0031 XXYY= -358.9300 XXZZ= -243.6920 YYZZ= -188.3569 XXYZ= 0.0033 YYXZ= -1.1802 ZZXY= 0.0012 N-N= 8.242899889498D+02 E-N=-3.076292576428D+03 KE= 6.076175871199D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 212.155 0.006 235.389 -6.987 -0.008 131.785 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009083711 -0.005461901 -0.001833995 2 6 -0.010490253 -0.001173882 0.012640714 3 6 0.005988366 -0.006536029 -0.008163973 4 6 0.005995980 0.006530130 -0.008159613 5 6 -0.010498132 0.001179392 0.012645001 6 6 0.009094983 0.005458835 -0.001848813 7 1 0.005427783 0.005043368 -0.007633874 8 1 -0.000807525 0.009617894 -0.000701776 9 1 0.004717178 0.003577187 0.006127923 10 1 0.004709369 -0.003575527 0.006131128 11 1 -0.000808644 -0.009617389 -0.000699895 12 1 0.005424532 -0.005048009 -0.007631998 13 1 -0.007170538 -0.004143647 0.003016542 14 1 -0.007172586 0.004147960 0.003014983 15 6 0.006806056 0.019444484 -0.010616564 16 6 -0.004780028 -0.014353576 0.007614894 17 6 -0.004777195 0.014364330 0.007616981 18 6 0.006804177 -0.019458370 -0.010630185 19 1 0.002570936 -0.007369534 -0.009876955 20 1 0.002572813 0.007361069 -0.009866301 21 8 -0.006242643 -0.016141947 0.004724508 22 8 -0.006240862 0.016154126 0.004724597 23 8 -0.010207477 0.000001036 0.009406672 ------------------------------------------------------------------- Cartesian Forces: Max 0.019458370 RMS 0.008148456 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018205932 RMS 0.004445472 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02160 0.00203 0.00420 0.00581 0.01154 Eigenvalues --- 0.01388 0.01475 0.01501 0.01696 0.01785 Eigenvalues --- 0.02023 0.02398 0.02738 0.03081 0.03301 Eigenvalues --- 0.03492 0.04137 0.04153 0.04259 0.04408 Eigenvalues --- 0.04547 0.04775 0.05170 0.05305 0.06338 Eigenvalues --- 0.06880 0.07306 0.07311 0.08266 0.09075 Eigenvalues --- 0.10058 0.11312 0.12112 0.12189 0.12700 Eigenvalues --- 0.13728 0.14507 0.17701 0.19864 0.23719 Eigenvalues --- 0.24228 0.24989 0.25723 0.27460 0.27813 Eigenvalues --- 0.29289 0.34119 0.35314 0.35694 0.36234 Eigenvalues --- 0.37305 0.37565 0.38758 0.38809 0.38834 Eigenvalues --- 0.38943 0.41407 0.41457 0.45526 0.46364 Eigenvalues --- 0.48226 0.97429 0.98486 Eigenvectors required to have negative eigenvalues: R6 R15 D75 D77 D1 1 -0.54464 -0.54460 0.15865 -0.15862 0.14604 D47 D38 D11 D4 D48 1 -0.14603 0.13767 -0.13767 0.13072 -0.13072 RFO step: Lambda0=6.219293590D-06 Lambda=-8.23527154D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03036862 RMS(Int)= 0.00024378 Iteration 2 RMS(Cart)= 0.00022963 RMS(Int)= 0.00008382 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 0.01782 0.00000 0.03756 0.03757 2.62656 R2 2.64106 0.00526 0.00000 0.01065 0.01067 2.65173 R3 2.02796 0.01064 0.00000 0.02590 0.02590 2.05386 R4 2.87015 0.00066 0.00000 -0.00734 -0.00734 2.86281 R5 2.02953 0.00966 0.00000 0.02401 0.02401 2.05354 R6 4.27206 0.00735 0.00000 0.04682 0.04681 4.31886 R7 2.94575 0.00329 0.00000 0.00044 0.00043 2.94618 R8 2.04990 0.00841 0.00000 0.02331 0.02331 2.07321 R9 2.03894 0.00874 0.00000 0.02552 0.02552 2.06446 R10 2.87013 0.00067 0.00000 -0.00732 -0.00732 2.86281 R11 2.04991 0.00840 0.00000 0.02330 0.02330 2.07321 R12 2.03895 0.00873 0.00000 0.02551 0.02551 2.06446 R13 2.58898 0.01782 0.00000 0.03757 0.03759 2.62657 R14 2.02953 0.00966 0.00000 0.02401 0.02401 2.05354 R15 4.27199 0.00735 0.00000 0.04686 0.04686 4.31885 R16 2.02797 0.01064 0.00000 0.02590 0.02590 2.05386 R17 2.79950 0.00118 0.00000 -0.00381 -0.00380 2.79569 R18 2.25097 0.01792 0.00000 0.01977 0.01977 2.27074 R19 2.63717 0.00468 0.00000 0.00850 0.00848 2.64566 R20 2.59484 0.01821 0.00000 0.04243 0.04244 2.63728 R21 2.00935 0.01253 0.00000 0.02953 0.02953 2.03888 R22 2.79955 0.00118 0.00000 -0.00385 -0.00384 2.79570 R23 2.00938 0.01252 0.00000 0.02950 0.02950 2.03889 R24 2.25096 0.01793 0.00000 0.01978 0.01978 2.27074 R25 2.63716 0.00468 0.00000 0.00851 0.00849 2.64565 A1 2.07677 -0.00184 0.00000 -0.00700 -0.00696 2.06981 A2 2.09584 0.00104 0.00000 0.00192 0.00190 2.09774 A3 2.08352 0.00081 0.00000 0.00426 0.00423 2.08775 A4 2.08746 -0.00097 0.00000 -0.00469 -0.00480 2.08266 A5 2.09541 -0.00038 0.00000 -0.00560 -0.00564 2.08977 A6 1.64391 0.00055 0.00000 0.01055 0.01057 1.65448 A7 2.02430 0.00071 0.00000 0.00242 0.00235 2.02666 A8 1.72119 0.00184 0.00000 0.00926 0.00925 1.73044 A9 1.71388 -0.00089 0.00000 -0.00097 -0.00094 1.71294 A10 1.96503 0.00196 0.00000 0.00388 0.00383 1.96886 A11 1.84982 -0.00046 0.00000 0.00604 0.00597 1.85579 A12 1.94442 -0.00098 0.00000 -0.00887 -0.00886 1.93556 A13 1.89408 0.00043 0.00000 0.00900 0.00896 1.90305 A14 1.94901 -0.00068 0.00000 0.00181 0.00182 1.95083 A15 1.85452 -0.00035 0.00000 -0.01201 -0.01200 1.84252 A16 1.96504 0.00196 0.00000 0.00387 0.00382 1.96887 A17 1.89408 0.00043 0.00000 0.00900 0.00896 1.90305 A18 1.94901 -0.00068 0.00000 0.00181 0.00182 1.95083 A19 1.84977 -0.00046 0.00000 0.00608 0.00601 1.85578 A20 1.94444 -0.00098 0.00000 -0.00888 -0.00887 1.93557 A21 1.85454 -0.00035 0.00000 -0.01204 -0.01203 1.84252 A22 2.08747 -0.00097 0.00000 -0.00469 -0.00480 2.08268 A23 2.02427 0.00071 0.00000 0.00244 0.00238 2.02665 A24 1.72120 0.00184 0.00000 0.00926 0.00926 1.73046 A25 2.09544 -0.00038 0.00000 -0.00562 -0.00566 2.08977 A26 1.64388 0.00055 0.00000 0.01054 0.01056 1.65444 A27 1.71386 -0.00089 0.00000 -0.00097 -0.00094 1.71293 A28 2.07678 -0.00184 0.00000 -0.00701 -0.00698 2.06980 A29 2.08351 0.00082 0.00000 0.00427 0.00424 2.08775 A30 2.09582 0.00104 0.00000 0.00193 0.00191 2.09773 A31 2.28817 -0.00186 0.00000 -0.01044 -0.01046 2.27771 A32 1.86172 0.00560 0.00000 0.02263 0.02266 1.88438 A33 2.13312 -0.00374 0.00000 -0.01222 -0.01224 2.12088 A34 1.68125 0.00460 0.00000 0.03872 0.03882 1.72007 A35 1.87458 -0.00103 0.00000 -0.00677 -0.00673 1.86785 A36 1.57929 -0.00098 0.00000 0.00636 0.00644 1.58573 A37 1.88508 -0.00338 0.00000 -0.01149 -0.01156 1.87353 A38 2.08966 0.00026 0.00000 -0.00548 -0.00597 2.08369 A39 2.20951 0.00216 0.00000 0.00029 0.00010 2.20960 A40 1.87458 -0.00103 0.00000 -0.00675 -0.00671 1.86787 A41 1.68129 0.00460 0.00000 0.03875 0.03885 1.72014 A42 1.57931 -0.00098 0.00000 0.00631 0.00639 1.58570 A43 1.88505 -0.00338 0.00000 -0.01148 -0.01154 1.87351 A44 2.20951 0.00216 0.00000 0.00029 0.00009 2.20960 A45 2.08966 0.00025 0.00000 -0.00549 -0.00598 2.08368 A46 2.28817 -0.00186 0.00000 -0.01045 -0.01046 2.27771 A47 1.86173 0.00560 0.00000 0.02263 0.02267 1.88439 A48 2.13312 -0.00374 0.00000 -0.01222 -0.01224 2.12087 A49 1.92327 -0.00445 0.00000 -0.02323 -0.02317 1.90009 D1 0.60961 0.00084 0.00000 0.01267 0.01263 0.62224 D2 -2.95715 -0.00066 0.00000 -0.00767 -0.00763 -2.96478 D3 -1.17726 -0.00144 0.00000 -0.00351 -0.00348 -1.18074 D4 -2.78130 0.00102 0.00000 0.00956 0.00952 -2.77178 D5 -0.06487 -0.00049 0.00000 -0.01077 -0.01074 -0.07561 D6 1.71502 -0.00126 0.00000 -0.00661 -0.00659 1.70843 D7 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D8 2.89411 0.00021 0.00000 -0.00343 -0.00344 2.89067 D9 -2.89399 -0.00021 0.00000 0.00337 0.00338 -2.89061 D10 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 D11 -0.57342 -0.00197 0.00000 -0.01522 -0.01524 -0.58867 D12 1.49474 -0.00065 0.00000 0.00166 0.00167 1.49641 D13 -2.77859 -0.00182 0.00000 -0.01358 -0.01357 -2.79216 D14 2.97658 -0.00028 0.00000 0.00613 0.00612 2.98269 D15 -1.23845 0.00104 0.00000 0.02301 0.02303 -1.21542 D16 0.77141 -0.00013 0.00000 0.00777 0.00779 0.77919 D17 1.16928 -0.00045 0.00000 0.00160 0.00153 1.17081 D18 -3.04574 0.00087 0.00000 0.01848 0.01845 -3.02730 D19 -1.03588 -0.00030 0.00000 0.00323 0.00320 -1.03269 D20 1.00942 0.00206 0.00000 0.00514 0.00512 1.01454 D21 2.94924 -0.00007 0.00000 0.00587 0.00579 2.95504 D22 -1.23966 0.00039 0.00000 0.00402 0.00419 -1.23547 D23 -1.09896 0.00261 0.00000 0.00601 0.00593 -1.09303 D24 0.84087 0.00047 0.00000 0.00673 0.00660 0.84747 D25 2.93515 0.00094 0.00000 0.00489 0.00500 2.94015 D26 3.12467 0.00164 0.00000 0.00148 0.00144 3.12611 D27 -1.21868 -0.00050 0.00000 0.00220 0.00211 -1.21657 D28 0.87559 -0.00003 0.00000 0.00036 0.00051 0.87610 D29 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00010 D30 2.04210 0.00086 0.00000 0.01548 0.01552 2.05762 D31 -2.20260 0.00030 0.00000 0.00737 0.00739 -2.19521 D32 -2.04189 -0.00086 0.00000 -0.01549 -0.01553 -2.05742 D33 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D34 2.03857 -0.00055 0.00000 -0.00809 -0.00811 2.03045 D35 2.20283 -0.00030 0.00000 -0.00741 -0.00744 2.19540 D36 -2.03839 0.00056 0.00000 0.00810 0.00812 -2.03027 D37 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D38 0.57324 0.00197 0.00000 0.01526 0.01528 0.58852 D39 -2.97673 0.00028 0.00000 -0.00609 -0.00608 -2.98281 D40 -1.16946 0.00045 0.00000 -0.00155 -0.00148 -1.17094 D41 -1.49489 0.00065 0.00000 -0.00165 -0.00166 -1.49655 D42 1.23833 -0.00104 0.00000 -0.02300 -0.02302 1.21530 D43 3.04560 -0.00087 0.00000 -0.01846 -0.01842 3.02718 D44 2.77843 0.00182 0.00000 0.01361 0.01360 2.79203 D45 -0.77154 0.00013 0.00000 -0.00774 -0.00776 -0.77930 D46 1.03573 0.00030 0.00000 -0.00320 -0.00316 1.03257 D47 -0.60965 -0.00084 0.00000 -0.01263 -0.01259 -0.62224 D48 2.78129 -0.00102 0.00000 -0.00954 -0.00949 2.77179 D49 2.95709 0.00066 0.00000 0.00770 0.00766 2.96475 D50 0.06484 0.00049 0.00000 0.01079 0.01075 0.07560 D51 1.17722 0.00144 0.00000 0.00355 0.00352 1.18074 D52 -1.71503 0.00127 0.00000 0.00664 0.00662 -1.70841 D53 -0.84115 -0.00047 0.00000 -0.00669 -0.00656 -0.84771 D54 1.09869 -0.00261 0.00000 -0.00599 -0.00591 1.09278 D55 -2.93542 -0.00094 0.00000 -0.00486 -0.00497 -2.94039 D56 -2.94954 0.00008 0.00000 -0.00582 -0.00575 -2.95528 D57 -1.00969 -0.00206 0.00000 -0.00512 -0.00510 -1.01480 D58 1.23938 -0.00039 0.00000 -0.00399 -0.00416 1.23522 D59 1.21837 0.00050 0.00000 -0.00213 -0.00204 1.21633 D60 -3.12497 -0.00163 0.00000 -0.00144 -0.00140 -3.12637 D61 -0.87590 0.00003 0.00000 -0.00031 -0.00045 -0.87635 D62 -1.26098 -0.00051 0.00000 0.00242 0.00236 -1.25862 D63 3.09115 -0.00038 0.00000 -0.00257 -0.00251 3.08864 D64 0.38306 0.00106 0.00000 0.03145 0.03132 0.41438 D65 1.86050 -0.00027 0.00000 0.00020 0.00009 1.86058 D66 -0.07056 -0.00013 0.00000 -0.00480 -0.00478 -0.07534 D67 -2.77865 0.00131 0.00000 0.02923 0.02905 -2.74960 D68 0.11732 -0.00003 0.00000 0.00655 0.00645 0.12377 D69 -3.04219 0.00021 0.00000 0.00454 0.00440 -3.03779 D70 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D71 -1.79594 -0.00342 0.00000 -0.03627 -0.03631 -1.83225 D72 1.81732 -0.00109 0.00000 0.00293 0.00296 1.82029 D73 1.79623 0.00342 0.00000 0.03620 0.03624 1.83246 D74 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D75 -2.66979 0.00233 0.00000 0.03914 0.03921 -2.63058 D76 -1.81699 0.00109 0.00000 -0.00300 -0.00303 -1.82002 D77 2.67009 -0.00233 0.00000 -0.03926 -0.03933 2.63076 D78 0.00018 0.00000 0.00000 -0.00006 -0.00006 0.00012 D79 1.26077 0.00051 0.00000 -0.00238 -0.00232 1.25846 D80 -1.86071 0.00027 0.00000 -0.00014 -0.00003 -1.86074 D81 -3.09135 0.00038 0.00000 0.00265 0.00259 -3.08876 D82 0.07035 0.00013 0.00000 0.00489 0.00488 0.07523 D83 -0.38331 -0.00106 0.00000 -0.03137 -0.03124 -0.41454 D84 2.77839 -0.00131 0.00000 -0.02913 -0.02895 2.74945 D85 -0.11724 0.00003 0.00000 -0.00658 -0.00649 -0.12373 D86 3.04226 -0.00021 0.00000 -0.00457 -0.00442 3.03784 Item Value Threshold Converged? Maximum Force 0.018206 0.000450 NO RMS Force 0.004445 0.000300 NO Maximum Displacement 0.140156 0.001800 NO RMS Displacement 0.030333 0.001200 NO Predicted change in Energy=-4.270800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327012 0.701152 -0.656546 2 6 0 1.385267 1.366628 0.119425 3 6 0 0.975523 0.779715 1.454588 4 6 0 0.975153 -0.779334 1.454858 5 6 0 1.384756 -1.366913 0.119942 6 6 0 2.326765 -0.702083 -0.656262 7 1 0 2.884237 1.238061 -1.419754 8 1 0 1.257732 2.440179 0.009388 9 1 0 1.709664 1.137510 2.187145 10 1 0 1.709055 -1.137222 2.187609 11 1 0 1.256827 -2.440460 0.010321 12 1 0 2.883820 -1.239499 -1.419238 13 1 0 0.014204 -1.184301 1.780528 14 1 0 0.014795 1.185251 1.780202 15 6 0 -1.486446 -1.138696 -0.228935 16 6 0 -0.403805 -0.697860 -1.135701 17 6 0 -0.403633 0.697726 -1.135831 18 6 0 -1.486115 1.138977 -0.229067 19 1 0 -0.096584 -1.341272 -1.945471 20 1 0 -0.096349 1.340911 -1.945760 21 8 0 -1.880207 -2.242203 0.037769 22 8 0 -1.879524 2.242631 0.037547 23 8 0 -2.041480 0.000256 0.366702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389918 0.000000 3 C 2.507905 1.514932 0.000000 4 C 2.911596 2.560611 1.559050 0.000000 5 C 2.401598 2.733541 2.560618 1.514933 0.000000 6 C 1.403235 2.401598 2.911576 2.507918 1.389919 7 H 1.086857 2.152327 3.480678 3.997234 3.377129 8 H 2.147333 1.086685 2.219321 3.540409 3.810814 9 H 2.942466 2.105515 1.097096 2.179459 3.263591 10 H 3.442485 3.263661 2.179458 1.097096 2.105510 11 H 3.385223 3.810816 3.540419 2.219316 1.086686 12 H 2.158208 3.377135 3.997212 3.480688 2.152325 13 H 3.852706 3.338609 2.210821 1.092466 2.160858 14 H 3.393883 2.160849 1.092466 2.210821 3.338682 15 C 4.255626 3.826844 3.546244 3.003959 2.901311 16 C 3.105509 3.006364 3.285631 2.935840 2.285437 17 C 2.772390 2.285445 2.935824 3.285487 3.006332 18 C 3.861912 2.901397 3.003901 3.545894 3.826643 19 H 3.421497 3.713811 4.148301 3.609243 2.541842 20 H 2.818517 2.541817 3.609185 4.148223 3.713907 21 O 5.181322 4.867612 4.392557 3.507308 3.381253 22 O 4.533527 3.381264 3.507053 4.392064 4.867353 23 O 4.541146 3.697392 3.300508 3.300290 3.697179 6 7 8 9 10 6 C 0.000000 7 H 2.158206 0.000000 8 H 3.385222 2.476500 0.000000 9 H 3.442365 3.794661 2.577560 0.000000 10 H 2.942535 4.476169 4.212616 2.274731 0.000000 11 H 2.147337 4.269086 4.880639 4.212539 2.577503 12 H 1.086857 2.477560 4.269094 4.476026 3.794717 13 H 3.393880 4.934241 4.221392 2.903571 1.743689 14 H 3.852739 4.298396 2.501104 1.743692 2.903511 15 C 3.861842 5.115652 4.516155 4.608001 4.006359 16 C 2.772344 3.826186 3.730847 4.344725 3.962525 17 C 3.105564 3.344049 2.666046 3.962524 4.344621 18 C 4.255591 4.530732 3.046093 4.006380 4.607658 19 H 2.818376 3.976761 4.467103 5.146397 4.514900 20 H 3.421712 3.028391 2.620024 4.514859 5.146393 21 O 4.533460 6.077544 5.636680 5.378610 4.327308 22 O 5.181273 5.081959 3.143596 4.327162 5.378110 23 O 4.541068 5.383890 4.118943 4.321855 4.321581 11 12 13 14 15 11 H 0.000000 12 H 2.476500 0.000000 13 H 2.501136 4.298401 0.000000 14 H 4.221481 4.934281 2.369551 0.000000 15 C 3.045880 4.530586 2.508381 3.419223 0.000000 16 C 2.666031 3.343986 2.985925 3.496258 1.479417 17 C 3.730818 3.826291 3.495963 2.985968 2.316763 18 C 4.515907 5.115661 3.418632 2.508392 2.277673 19 H 2.620126 3.028215 3.730950 4.502928 2.217939 20 H 4.467226 3.977077 4.502681 3.730867 3.320890 21 O 3.143413 5.081755 2.783013 4.286554 1.201626 22 O 5.636381 6.077573 4.285796 2.782686 3.414513 23 O 4.118608 5.383785 2.761867 2.762328 1.400021 16 17 18 19 20 16 C 0.000000 17 C 1.395586 0.000000 18 C 2.316755 1.479423 0.000000 19 H 1.078931 2.215244 3.320915 0.000000 20 H 2.215245 1.078933 2.217941 2.682182 0.000000 21 O 2.437578 3.492962 3.414512 2.815356 4.467129 22 O 3.492957 2.437581 1.201626 4.467169 2.815372 23 O 2.329498 2.329508 1.400020 3.305823 3.305808 21 22 23 21 O 0.000000 22 O 4.484834 0.000000 23 O 2.272186 2.272184 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329360 0.701266 -0.690245 2 6 0 1.401053 1.366676 0.101809 3 6 0 1.014323 0.779701 1.443792 4 6 0 1.014022 -0.779349 1.444013 5 6 0 1.400663 -1.366865 0.102239 6 6 0 2.329175 -0.701969 -0.690006 7 1 0 2.873373 1.238224 -1.462891 8 1 0 1.271604 2.440225 -0.005984 9 1 0 1.760922 1.137500 2.163644 10 1 0 1.760414 -1.137231 2.164039 11 1 0 1.270914 -2.440414 -0.005206 12 1 0 2.873066 -1.239336 -1.462455 13 1 0 0.058824 -1.184366 1.786124 14 1 0 0.059312 1.185185 1.785871 15 6 0 -1.476117 -1.138755 -0.197269 16 6 0 -0.409226 -0.697843 -1.122479 17 6 0 -0.409114 0.697743 -1.122562 18 6 0 -1.475881 1.138919 -0.197326 19 1 0 -0.115931 -1.341214 -1.937428 20 1 0 -0.115811 1.340969 -1.937627 21 8 0 -1.865195 -2.242287 0.076119 22 8 0 -1.864698 2.242547 0.076043 23 8 0 -2.020886 0.000154 0.407853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960506 0.8656893 0.6655223 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.7428540636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\DFT\KK_exo_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000012 -0.006249 -0.000020 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679243500 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838497 -0.000568148 -0.000203862 2 6 -0.000890006 -0.000018588 0.000856139 3 6 0.000865937 -0.000614981 -0.000521577 4 6 0.000867534 0.000614103 -0.000521681 5 6 -0.000890901 0.000018615 0.000857531 6 6 0.000839578 0.000568114 -0.000205235 7 1 0.000264396 0.000286959 -0.000455745 8 1 0.000146035 0.000551921 0.000058002 9 1 0.000096885 0.000355976 0.000452561 10 1 0.000096268 -0.000355610 0.000452786 11 1 0.000146324 -0.000551888 0.000057731 12 1 0.000263636 -0.000287116 -0.000456016 13 1 -0.000358521 -0.000211588 0.000265616 14 1 -0.000358975 0.000211663 0.000265317 15 6 -0.000041110 0.000948874 -0.000900322 16 6 -0.000227081 -0.001515523 0.000971033 17 6 -0.000227723 0.001516006 0.000970917 18 6 -0.000041363 -0.000949149 -0.000901706 19 1 -0.000123518 -0.000299189 -0.000839948 20 1 -0.000121398 0.000298449 -0.000838032 21 8 -0.000254138 -0.000766270 0.000217012 22 8 -0.000255031 0.000767128 0.000216025 23 8 -0.000635324 0.000000244 0.000203454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516006 RMS 0.000589951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632269 RMS 0.000337974 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02155 0.00203 0.00420 0.00581 0.01157 Eigenvalues --- 0.01422 0.01475 0.01501 0.01697 0.01785 Eigenvalues --- 0.02048 0.02398 0.02735 0.03080 0.03297 Eigenvalues --- 0.03492 0.04137 0.04150 0.04258 0.04407 Eigenvalues --- 0.04550 0.04774 0.05168 0.05300 0.06352 Eigenvalues --- 0.06877 0.07306 0.07322 0.08266 0.09077 Eigenvalues --- 0.10045 0.11309 0.12112 0.12189 0.12428 Eigenvalues --- 0.13727 0.14505 0.17700 0.19755 0.23719 Eigenvalues --- 0.24179 0.24989 0.25722 0.27315 0.27792 Eigenvalues --- 0.29289 0.34113 0.35314 0.35579 0.36115 Eigenvalues --- 0.37305 0.37570 0.38745 0.38758 0.38834 Eigenvalues --- 0.38945 0.41350 0.41407 0.45525 0.46238 Eigenvalues --- 0.47806 0.97429 0.98326 Eigenvectors required to have negative eigenvalues: R6 R15 D75 D77 D1 1 0.54620 0.54616 -0.15719 0.15715 -0.14538 D47 D38 D11 D4 D48 1 0.14537 -0.13756 0.13756 -0.13069 0.13068 RFO step: Lambda0=1.013876568D-07 Lambda=-1.16858623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00646832 RMS(Int)= 0.00001668 Iteration 2 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62656 0.00126 0.00000 0.00264 0.00263 2.62920 R2 2.65173 0.00001 0.00000 0.00049 0.00048 2.65221 R3 2.05386 0.00060 0.00000 0.00160 0.00160 2.05546 R4 2.86281 0.00008 0.00000 -0.00079 -0.00079 2.86202 R5 2.05354 0.00052 0.00000 0.00148 0.00148 2.05502 R6 4.31886 0.00102 0.00000 0.00979 0.00979 4.32865 R7 2.94618 0.00013 0.00000 -0.00117 -0.00116 2.94501 R8 2.07321 0.00048 0.00000 0.00158 0.00158 2.07479 R9 2.06446 0.00047 0.00000 0.00195 0.00195 2.06641 R10 2.86281 0.00008 0.00000 -0.00079 -0.00079 2.86202 R11 2.07321 0.00048 0.00000 0.00157 0.00157 2.07479 R12 2.06446 0.00047 0.00000 0.00195 0.00195 2.06641 R13 2.62657 0.00126 0.00000 0.00264 0.00264 2.62920 R14 2.05354 0.00052 0.00000 0.00148 0.00148 2.05502 R15 4.31885 0.00102 0.00000 0.00975 0.00975 4.32860 R16 2.05386 0.00060 0.00000 0.00160 0.00160 2.05546 R17 2.79569 0.00002 0.00000 -0.00006 -0.00006 2.79564 R18 2.27074 0.00083 0.00000 0.00101 0.00101 2.27176 R19 2.64566 0.00022 0.00000 0.00029 0.00028 2.64593 R20 2.63728 0.00163 0.00000 0.00404 0.00405 2.64133 R21 2.03888 0.00077 0.00000 0.00220 0.00220 2.04109 R22 2.79570 0.00001 0.00000 -0.00007 -0.00007 2.79563 R23 2.03889 0.00077 0.00000 0.00220 0.00220 2.04109 R24 2.27074 0.00084 0.00000 0.00102 0.00102 2.27176 R25 2.64565 0.00022 0.00000 0.00029 0.00028 2.64594 A1 2.06981 -0.00009 0.00000 -0.00021 -0.00021 2.06960 A2 2.09774 0.00004 0.00000 -0.00024 -0.00024 2.09750 A3 2.08775 0.00006 0.00000 0.00045 0.00045 2.08820 A4 2.08266 -0.00015 0.00000 0.00024 0.00024 2.08290 A5 2.08977 -0.00005 0.00000 -0.00147 -0.00148 2.08829 A6 1.65448 -0.00005 0.00000 -0.00009 -0.00009 1.65439 A7 2.02666 0.00008 0.00000 -0.00010 -0.00010 2.02656 A8 1.73044 0.00044 0.00000 -0.00029 -0.00029 1.73015 A9 1.71294 -0.00012 0.00000 0.00347 0.00347 1.71641 A10 1.96886 0.00011 0.00000 0.00073 0.00073 1.96959 A11 1.85579 -0.00001 0.00000 0.00182 0.00181 1.85760 A12 1.93556 -0.00002 0.00000 -0.00135 -0.00136 1.93420 A13 1.90305 0.00010 0.00000 0.00290 0.00290 1.90595 A14 1.95083 -0.00009 0.00000 -0.00145 -0.00145 1.94938 A15 1.84252 -0.00011 0.00000 -0.00258 -0.00258 1.83995 A16 1.96887 0.00011 0.00000 0.00073 0.00072 1.96959 A17 1.90305 0.00010 0.00000 0.00290 0.00290 1.90594 A18 1.95083 -0.00009 0.00000 -0.00145 -0.00145 1.94938 A19 1.85578 -0.00001 0.00000 0.00183 0.00182 1.85760 A20 1.93557 -0.00002 0.00000 -0.00136 -0.00136 1.93421 A21 1.84252 -0.00011 0.00000 -0.00258 -0.00257 1.83994 A22 2.08268 -0.00015 0.00000 0.00023 0.00023 2.08291 A23 2.02665 0.00008 0.00000 -0.00009 -0.00009 2.02656 A24 1.73046 0.00044 0.00000 -0.00029 -0.00029 1.73017 A25 2.08977 -0.00005 0.00000 -0.00148 -0.00148 2.08829 A26 1.65444 -0.00005 0.00000 -0.00007 -0.00007 1.65438 A27 1.71293 -0.00012 0.00000 0.00347 0.00347 1.71640 A28 2.06980 -0.00009 0.00000 -0.00021 -0.00021 2.06960 A29 2.08775 0.00006 0.00000 0.00045 0.00045 2.08820 A30 2.09773 0.00004 0.00000 -0.00024 -0.00024 2.09750 A31 2.27771 -0.00015 0.00000 -0.00102 -0.00102 2.27669 A32 1.88438 0.00032 0.00000 0.00151 0.00152 1.88590 A33 2.12088 -0.00016 0.00000 -0.00049 -0.00049 2.12038 A34 1.72007 0.00076 0.00000 0.01029 0.01028 1.73036 A35 1.86785 -0.00017 0.00000 -0.00092 -0.00092 1.86692 A36 1.58573 -0.00008 0.00000 0.00318 0.00319 1.58892 A37 1.87353 -0.00027 0.00000 -0.00095 -0.00096 1.87257 A38 2.08369 -0.00009 0.00000 -0.00208 -0.00214 2.08155 A39 2.20960 0.00014 0.00000 -0.00303 -0.00304 2.20656 A40 1.86787 -0.00017 0.00000 -0.00094 -0.00094 1.86693 A41 1.72014 0.00076 0.00000 0.01025 0.01025 1.73039 A42 1.58570 -0.00008 0.00000 0.00318 0.00318 1.58888 A43 1.87351 -0.00027 0.00000 -0.00094 -0.00094 1.87257 A44 2.20960 0.00014 0.00000 -0.00302 -0.00304 2.20656 A45 2.08368 -0.00009 0.00000 -0.00207 -0.00212 2.08155 A46 2.27771 -0.00015 0.00000 -0.00101 -0.00101 2.27669 A47 1.88439 0.00032 0.00000 0.00151 0.00152 1.88591 A48 2.12087 -0.00016 0.00000 -0.00049 -0.00049 2.12038 A49 1.90009 -0.00010 0.00000 -0.00098 -0.00098 1.89911 D1 0.62224 0.00018 0.00000 -0.00155 -0.00155 0.62069 D2 -2.96478 -0.00009 0.00000 -0.00491 -0.00490 -2.96968 D3 -1.18074 -0.00027 0.00000 -0.00121 -0.00121 -1.18195 D4 -2.77178 0.00020 0.00000 -0.00146 -0.00146 -2.77324 D5 -0.07561 -0.00007 0.00000 -0.00481 -0.00481 -0.08042 D6 1.70843 -0.00025 0.00000 -0.00112 -0.00112 1.70731 D7 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D8 2.89067 0.00002 0.00000 -0.00003 -0.00003 2.89064 D9 -2.89061 -0.00002 0.00000 -0.00001 -0.00001 -2.89062 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -0.58867 -0.00023 0.00000 0.00121 0.00121 -0.58745 D12 1.49641 -0.00005 0.00000 0.00638 0.00638 1.50278 D13 -2.79216 -0.00019 0.00000 0.00367 0.00367 -2.78850 D14 2.98269 0.00006 0.00000 0.00480 0.00480 2.98749 D15 -1.21542 0.00024 0.00000 0.00996 0.00996 -1.20546 D16 0.77919 0.00010 0.00000 0.00725 0.00725 0.78645 D17 1.17081 -0.00007 0.00000 0.00099 0.00100 1.17181 D18 -3.02730 0.00012 0.00000 0.00616 0.00616 -3.02114 D19 -1.03269 -0.00003 0.00000 0.00345 0.00345 -1.02923 D20 1.01454 0.00017 0.00000 0.00059 0.00059 1.01513 D21 2.95504 0.00013 0.00000 0.00328 0.00328 2.95832 D22 -1.23547 0.00010 0.00000 0.00282 0.00283 -1.23264 D23 -1.09303 0.00025 0.00000 0.00042 0.00042 -1.09261 D24 0.84747 0.00021 0.00000 0.00311 0.00311 0.85058 D25 2.94015 0.00018 0.00000 0.00265 0.00266 2.94281 D26 3.12611 0.00009 0.00000 -0.00030 -0.00031 3.12580 D27 -1.21657 0.00004 0.00000 0.00239 0.00238 -1.21419 D28 0.87610 0.00002 0.00000 0.00192 0.00194 0.87804 D29 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00003 D30 2.05762 0.00013 0.00000 0.00456 0.00456 2.06218 D31 -2.19521 0.00001 0.00000 0.00235 0.00235 -2.19286 D32 -2.05742 -0.00013 0.00000 -0.00470 -0.00470 -2.06212 D33 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00003 D34 2.03045 -0.00012 0.00000 -0.00227 -0.00228 2.02818 D35 2.19540 -0.00001 0.00000 -0.00248 -0.00248 2.19291 D36 -2.03027 0.00012 0.00000 0.00215 0.00215 -2.02812 D37 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D38 0.58852 0.00023 0.00000 -0.00111 -0.00111 0.58740 D39 -2.98281 -0.00006 0.00000 -0.00473 -0.00473 -2.98754 D40 -1.17094 0.00007 0.00000 -0.00092 -0.00092 -1.17186 D41 -1.49655 0.00005 0.00000 -0.00628 -0.00628 -1.50283 D42 1.21530 -0.00024 0.00000 -0.00989 -0.00990 1.20541 D43 3.02718 -0.00012 0.00000 -0.00609 -0.00609 3.02109 D44 2.79203 0.00019 0.00000 -0.00357 -0.00357 2.78845 D45 -0.77930 -0.00010 0.00000 -0.00719 -0.00719 -0.78649 D46 1.03257 0.00003 0.00000 -0.00338 -0.00338 1.02919 D47 -0.62224 -0.00018 0.00000 0.00155 0.00155 -0.62069 D48 2.77179 -0.00020 0.00000 0.00145 0.00145 2.77325 D49 2.96475 0.00009 0.00000 0.00493 0.00493 2.96968 D50 0.07560 0.00007 0.00000 0.00484 0.00484 0.08043 D51 1.18074 0.00027 0.00000 0.00122 0.00122 1.18197 D52 -1.70841 0.00025 0.00000 0.00113 0.00113 -1.70728 D53 -0.84771 -0.00020 0.00000 -0.00299 -0.00299 -0.85069 D54 1.09278 -0.00025 0.00000 -0.00030 -0.00029 1.09249 D55 -2.94039 -0.00018 0.00000 -0.00252 -0.00253 -2.94292 D56 -2.95528 -0.00012 0.00000 -0.00315 -0.00315 -2.95843 D57 -1.01480 -0.00017 0.00000 -0.00046 -0.00046 -1.01525 D58 1.23522 -0.00010 0.00000 -0.00268 -0.00270 1.23252 D59 1.21633 -0.00004 0.00000 -0.00225 -0.00225 1.21408 D60 -3.12637 -0.00009 0.00000 0.00044 0.00044 -3.12593 D61 -0.87635 -0.00002 0.00000 -0.00179 -0.00180 -0.87815 D62 -1.25862 -0.00006 0.00000 0.00312 0.00313 -1.25549 D63 3.08864 -0.00009 0.00000 0.00036 0.00036 3.08900 D64 0.41438 0.00027 0.00000 0.01238 0.01237 0.42675 D65 1.86058 0.00004 0.00000 0.00342 0.00343 1.86401 D66 -0.07534 0.00001 0.00000 0.00066 0.00066 -0.07469 D67 -2.74960 0.00036 0.00000 0.01268 0.01267 -2.73693 D68 0.12377 -0.00001 0.00000 -0.00109 -0.00109 0.12268 D69 -3.03779 0.00007 0.00000 -0.00084 -0.00084 -3.03863 D70 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00007 D71 -1.83225 -0.00067 0.00000 -0.01082 -0.01081 -1.84306 D72 1.82029 -0.00019 0.00000 0.00187 0.00187 1.82216 D73 1.83246 0.00067 0.00000 0.01071 0.01070 1.84317 D74 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00003 D75 -2.63058 0.00048 0.00000 0.01266 0.01265 -2.61793 D76 -1.82002 0.00019 0.00000 -0.00204 -0.00204 -1.82207 D77 2.63076 -0.00048 0.00000 -0.01279 -0.01278 2.61798 D78 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D79 1.25846 0.00006 0.00000 -0.00303 -0.00304 1.25542 D80 -1.86074 -0.00004 0.00000 -0.00333 -0.00334 -1.86408 D81 -3.08876 0.00009 0.00000 -0.00029 -0.00029 -3.08905 D82 0.07523 -0.00001 0.00000 -0.00060 -0.00060 0.07463 D83 -0.41454 -0.00027 0.00000 -0.01226 -0.01225 -0.42680 D84 2.74945 -0.00036 0.00000 -0.01257 -0.01256 2.73689 D85 -0.12373 0.00001 0.00000 0.00107 0.00107 -0.12266 D86 3.03784 -0.00007 0.00000 0.00081 0.00081 3.03865 Item Value Threshold Converged? Maximum Force 0.001632 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.031103 0.001800 NO RMS Displacement 0.006460 0.001200 NO Predicted change in Energy=-5.853563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330672 0.701296 -0.657516 2 6 0 1.390313 1.367162 0.122291 3 6 0 0.983232 0.779368 1.457409 4 6 0 0.982933 -0.779066 1.457665 5 6 0 1.389832 -1.367464 0.122756 6 6 0 2.330432 -0.702194 -0.657270 7 1 0 2.885784 1.239073 -1.422857 8 1 0 1.266521 2.442208 0.014882 9 1 0 1.715103 1.140468 2.191862 10 1 0 1.714641 -1.140205 2.192260 11 1 0 1.265672 -2.442506 0.015722 12 1 0 2.885363 -1.240429 -1.422421 13 1 0 0.020359 -1.182987 1.783295 14 1 0 0.020824 1.183769 1.782930 15 6 0 -1.496782 -1.138370 -0.233907 16 6 0 -0.406260 -0.698943 -1.131820 17 6 0 -0.406068 0.698788 -1.132002 18 6 0 -1.496441 1.138744 -0.234167 19 1 0 -0.101561 -1.340440 -1.945607 20 1 0 -0.101212 1.339993 -1.945960 21 8 0 -1.892718 -2.242401 0.029811 22 8 0 -1.892035 2.242953 0.029320 23 8 0 -2.057939 0.000337 0.356784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391313 0.000000 3 C 2.508903 1.514515 0.000000 4 C 2.912363 2.560366 1.558434 0.000000 5 C 2.402868 2.734626 2.560373 1.514517 0.000000 6 C 1.403489 2.402867 2.912360 2.508907 1.391314 7 H 1.087705 2.154141 3.482379 3.998892 3.379472 8 H 2.148328 1.087468 2.219499 3.540996 3.813194 9 H 2.948008 2.107132 1.097929 2.181680 3.267526 10 H 3.448455 3.267545 2.181679 1.097929 2.107130 11 H 3.386881 3.813196 3.541003 2.219499 1.087468 12 H 2.159411 3.379473 3.998887 3.482383 2.154141 13 H 3.853002 3.337510 2.210014 1.093497 2.160296 14 H 3.394695 2.160291 1.093497 2.210016 3.337537 15 C 4.267695 3.839256 3.562126 3.023161 2.917573 16 C 3.110696 3.011520 3.289407 2.939678 2.290595 17 C 2.777569 2.290624 2.939676 3.289338 3.011489 18 C 3.875227 2.917634 3.023137 3.561963 3.839146 19 H 3.426897 3.719274 4.153417 3.615733 2.550119 20 H 2.825258 2.550107 3.615693 4.153365 3.719290 21 O 5.193727 4.880143 4.409106 3.528383 3.398424 22 O 4.547495 3.398451 3.528269 4.408878 4.880010 23 O 4.558514 3.716670 3.326708 3.326606 3.716553 6 7 8 9 10 6 C 0.000000 7 H 2.159411 0.000000 8 H 3.386881 2.477225 0.000000 9 H 3.448418 3.800844 2.575848 0.000000 10 H 2.948029 4.483482 4.216096 2.280672 0.000000 11 H 2.148330 4.271803 4.884715 4.216073 2.575826 12 H 1.087705 2.479502 4.271804 4.483438 3.800862 13 H 3.394696 4.935226 4.221640 2.904742 1.743466 14 H 3.853015 4.299783 2.502284 1.743468 2.904724 15 C 3.875185 5.125693 4.529711 4.625328 4.024864 16 C 2.777533 3.831209 3.738977 4.350916 3.967675 17 C 3.110716 3.348552 2.674400 3.967684 4.350864 18 C 4.267672 4.541690 3.065127 4.024877 4.625171 19 H 2.825201 3.981381 4.474773 5.154980 4.523342 20 H 3.426972 3.034134 2.632579 4.523315 5.154955 21 O 4.547452 6.088103 5.650361 5.397651 4.347880 22 O 5.193701 5.093541 3.164868 4.347816 5.397423 23 O 4.558471 5.398332 4.139041 4.347787 4.347662 11 12 13 14 15 11 H 0.000000 12 H 2.477225 0.000000 13 H 2.502301 4.299787 0.000000 14 H 4.221675 4.935240 2.366756 0.000000 15 C 3.065002 4.541605 2.524443 3.429736 0.000000 16 C 2.674364 3.348498 2.985666 3.496108 1.479386 17 C 3.738945 3.831243 3.495979 2.985678 2.317624 18 C 4.529577 5.125682 3.429471 2.524440 2.277115 19 H 2.632620 3.034047 3.734215 4.504286 2.217518 20 H 4.474803 3.981495 4.504170 3.734155 3.319793 21 O 3.164755 5.093426 2.803021 4.298105 1.202163 22 O 5.650206 6.088106 4.297761 2.802864 3.414508 23 O 4.138864 5.398268 2.784692 2.784898 1.400167 16 17 18 19 20 16 C 0.000000 17 C 1.397730 0.000000 18 C 2.317622 1.479386 0.000000 19 H 1.080097 2.216557 3.319800 0.000000 20 H 2.216559 1.080096 2.217521 2.680433 0.000000 21 O 2.437460 3.494357 3.414508 2.814969 4.466174 22 O 3.494356 2.437461 1.202164 4.466189 2.814981 23 O 2.330875 2.330878 1.400169 3.305465 3.305463 21 22 23 21 O 0.000000 22 O 4.485354 0.000000 23 O 2.272462 2.272462 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332909 0.701574 -0.699037 2 6 0 1.409206 1.367268 0.100571 3 6 0 1.030540 0.779300 1.443949 4 6 0 1.030398 -0.779134 1.444052 5 6 0 1.409001 -1.367358 0.100767 6 6 0 2.332811 -0.701915 -0.698931 7 1 0 2.871640 1.239483 -1.475905 8 1 0 1.283062 2.442313 -0.004082 9 1 0 1.777761 1.140399 2.162779 10 1 0 1.777531 -1.140273 2.162954 11 1 0 1.282708 -2.442401 -0.003724 12 1 0 2.871470 -1.240019 -1.475714 13 1 0 0.074974 -1.183184 1.789948 14 1 0 0.075200 1.183572 1.789815 15 6 0 -1.484539 -1.138516 -0.194677 16 6 0 -0.413315 -0.698890 -1.115433 17 6 0 -0.413264 0.698840 -1.115475 18 6 0 -1.484426 1.138598 -0.194711 19 1 0 -0.125852 -1.340276 -1.935553 20 1 0 -0.125772 1.340157 -1.935639 21 8 0 -1.874695 -2.242613 0.077252 22 8 0 -1.874461 2.242741 0.077205 23 8 0 -2.033175 0.000076 0.407879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957866 0.8590190 0.6614573 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4031737532 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\DFT\KK_exo_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000025 -0.001437 -0.000025 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679309143 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034217 0.000002587 -0.000003573 2 6 0.000004447 0.000013117 0.000009786 3 6 0.000092423 -0.000023533 0.000034958 4 6 0.000092295 0.000022903 0.000035181 5 6 0.000004560 -0.000013058 0.000009679 6 6 0.000034157 -0.000002523 -0.000003546 7 1 -0.000008177 -0.000000528 -0.000002155 8 1 0.000013109 -0.000003228 0.000007379 9 1 -0.000007305 0.000012078 0.000004619 10 1 -0.000007249 -0.000012021 0.000004628 11 1 0.000013183 0.000003227 0.000007440 12 1 -0.000008141 0.000000510 -0.000002159 13 1 0.000030796 -0.000001919 0.000018357 14 1 0.000030547 0.000001891 0.000018389 15 6 -0.000058733 -0.000028742 -0.000060094 16 6 -0.000068594 -0.000062113 0.000061993 17 6 -0.000068093 0.000062416 0.000061945 18 6 -0.000059046 0.000028796 -0.000060538 19 1 -0.000001607 0.000021184 -0.000030485 20 1 -0.000001471 -0.000021265 -0.000030317 21 8 -0.000004694 0.000020982 -0.000014250 22 8 -0.000004936 -0.000020940 -0.000014694 23 8 -0.000051688 0.000000179 -0.000052543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092423 RMS 0.000033480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174236 RMS 0.000041708 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02155 0.00203 0.00420 0.00581 0.01162 Eigenvalues --- 0.01474 0.01493 0.01501 0.01697 0.01785 Eigenvalues --- 0.02070 0.02397 0.02714 0.03080 0.03269 Eigenvalues --- 0.03492 0.04134 0.04137 0.04258 0.04406 Eigenvalues --- 0.04538 0.04773 0.05166 0.05282 0.06196 Eigenvalues --- 0.06876 0.07285 0.07306 0.08266 0.09078 Eigenvalues --- 0.09978 0.11308 0.11963 0.12112 0.12189 Eigenvalues --- 0.13726 0.14505 0.17699 0.19669 0.23706 Eigenvalues --- 0.24169 0.24989 0.25722 0.27267 0.27756 Eigenvalues --- 0.29289 0.34111 0.35314 0.35558 0.36096 Eigenvalues --- 0.37305 0.37567 0.38749 0.38758 0.38834 Eigenvalues --- 0.38945 0.41352 0.41407 0.45525 0.46246 Eigenvalues --- 0.47800 0.97429 0.98329 Eigenvectors required to have negative eigenvalues: R6 R15 D75 D77 D1 1 -0.54978 -0.54971 0.15157 -0.15144 0.14693 D47 D11 D38 D4 D48 1 -0.14691 -0.13904 0.13896 0.13210 -0.13209 RFO step: Lambda0=1.820979906D-07 Lambda=-3.05012778D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140799 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 0.00000 0.00000 0.00020 0.00019 2.62939 R2 2.65221 -0.00004 0.00000 -0.00008 -0.00008 2.65213 R3 2.05546 0.00000 0.00000 0.00001 0.00001 2.05547 R4 2.86202 0.00003 0.00000 0.00003 0.00003 2.86205 R5 2.05502 -0.00001 0.00000 0.00001 0.00001 2.05502 R6 4.32865 0.00017 0.00000 0.00002 0.00002 4.32867 R7 2.94501 0.00001 0.00000 -0.00011 -0.00011 2.94490 R8 2.07479 0.00000 0.00000 0.00002 0.00002 2.07481 R9 2.06641 -0.00002 0.00000 0.00008 0.00008 2.06649 R10 2.86202 0.00003 0.00000 0.00003 0.00003 2.86205 R11 2.07479 0.00000 0.00000 0.00002 0.00002 2.07481 R12 2.06641 -0.00002 0.00000 0.00008 0.00008 2.06649 R13 2.62920 0.00000 0.00000 0.00019 0.00019 2.62940 R14 2.05502 -0.00001 0.00000 0.00001 0.00001 2.05502 R15 4.32860 0.00017 0.00000 0.00003 0.00003 4.32863 R16 2.05546 0.00000 0.00000 0.00001 0.00001 2.05547 R17 2.79564 0.00001 0.00000 0.00007 0.00007 2.79570 R18 2.27176 -0.00002 0.00000 -0.00002 -0.00002 2.27174 R19 2.64593 -0.00001 0.00000 0.00001 0.00001 2.64594 R20 2.64133 0.00009 0.00000 0.00037 0.00037 2.64170 R21 2.04109 0.00001 0.00000 0.00007 0.00007 2.04116 R22 2.79563 0.00001 0.00000 0.00006 0.00006 2.79570 R23 2.04109 0.00001 0.00000 0.00007 0.00007 2.04116 R24 2.27176 -0.00002 0.00000 -0.00002 -0.00002 2.27174 R25 2.64594 -0.00001 0.00000 0.00001 0.00001 2.64594 A1 2.06960 0.00001 0.00000 -0.00005 -0.00005 2.06955 A2 2.09750 -0.00001 0.00000 -0.00002 -0.00002 2.09748 A3 2.08820 0.00000 0.00000 0.00005 0.00005 2.08825 A4 2.08290 -0.00003 0.00000 -0.00018 -0.00018 2.08273 A5 2.08829 -0.00001 0.00000 -0.00014 -0.00014 2.08815 A6 1.65439 -0.00005 0.00000 0.00007 0.00007 1.65446 A7 2.02656 0.00001 0.00000 -0.00006 -0.00006 2.02650 A8 1.73015 0.00012 0.00000 0.00040 0.00040 1.73055 A9 1.71641 -0.00002 0.00000 0.00038 0.00038 1.71679 A10 1.96959 -0.00001 0.00000 -0.00001 -0.00001 1.96958 A11 1.85760 0.00000 0.00000 0.00017 0.00017 1.85778 A12 1.93420 0.00001 0.00000 -0.00016 -0.00016 1.93404 A13 1.90595 0.00002 0.00000 0.00029 0.00029 1.90624 A14 1.94938 -0.00001 0.00000 -0.00016 -0.00016 1.94922 A15 1.83995 -0.00001 0.00000 -0.00012 -0.00012 1.83983 A16 1.96959 -0.00001 0.00000 -0.00001 -0.00001 1.96958 A17 1.90594 0.00002 0.00000 0.00029 0.00029 1.90624 A18 1.94938 -0.00001 0.00000 -0.00016 -0.00016 1.94922 A19 1.85760 0.00000 0.00000 0.00017 0.00017 1.85777 A20 1.93421 0.00001 0.00000 -0.00016 -0.00016 1.93404 A21 1.83994 -0.00001 0.00000 -0.00011 -0.00011 1.83983 A22 2.08291 -0.00002 0.00000 -0.00018 -0.00018 2.08272 A23 2.02656 0.00001 0.00000 -0.00005 -0.00005 2.02650 A24 1.73017 0.00012 0.00000 0.00039 0.00039 1.73057 A25 2.08829 0.00000 0.00000 -0.00014 -0.00014 2.08815 A26 1.65438 -0.00005 0.00000 0.00008 0.00008 1.65446 A27 1.71640 -0.00002 0.00000 0.00039 0.00039 1.71678 A28 2.06960 0.00001 0.00000 -0.00005 -0.00005 2.06954 A29 2.08820 0.00000 0.00000 0.00005 0.00005 2.08825 A30 2.09750 -0.00001 0.00000 -0.00002 -0.00002 2.09748 A31 2.27669 -0.00001 0.00000 -0.00005 -0.00005 2.27664 A32 1.88590 0.00002 0.00000 0.00005 0.00005 1.88595 A33 2.12038 -0.00001 0.00000 0.00001 0.00001 2.12039 A34 1.73036 0.00014 0.00000 0.00240 0.00240 1.73276 A35 1.86692 -0.00002 0.00000 -0.00006 -0.00006 1.86686 A36 1.58892 -0.00004 0.00000 -0.00014 -0.00014 1.58878 A37 1.87257 -0.00002 0.00000 -0.00006 -0.00006 1.87251 A38 2.08155 -0.00002 0.00000 -0.00024 -0.00024 2.08131 A39 2.20656 0.00001 0.00000 -0.00073 -0.00073 2.20583 A40 1.86693 -0.00002 0.00000 -0.00007 -0.00007 1.86686 A41 1.73039 0.00014 0.00000 0.00238 0.00238 1.73277 A42 1.58888 -0.00004 0.00000 -0.00012 -0.00012 1.58876 A43 1.87257 -0.00002 0.00000 -0.00005 -0.00005 1.87251 A44 2.20656 0.00001 0.00000 -0.00073 -0.00073 2.20583 A45 2.08155 -0.00002 0.00000 -0.00024 -0.00024 2.08131 A46 2.27669 -0.00001 0.00000 -0.00005 -0.00005 2.27664 A47 1.88591 0.00002 0.00000 0.00005 0.00005 1.88595 A48 2.12038 -0.00001 0.00000 0.00001 0.00001 2.12039 A49 1.89911 0.00000 0.00000 0.00006 0.00006 1.89918 D1 0.62069 0.00005 0.00000 0.00042 0.00042 0.62111 D2 -2.96968 0.00000 0.00000 -0.00051 -0.00051 -2.97019 D3 -1.18195 -0.00006 0.00000 -0.00005 -0.00005 -1.18200 D4 -2.77324 0.00005 0.00000 0.00034 0.00034 -2.77290 D5 -0.08042 0.00000 0.00000 -0.00060 -0.00060 -0.08102 D6 1.70731 -0.00006 0.00000 -0.00014 -0.00014 1.70718 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 2.89064 0.00000 0.00000 -0.00010 -0.00010 2.89054 D9 -2.89062 0.00000 0.00000 0.00009 0.00009 -2.89053 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.58745 -0.00004 0.00000 -0.00039 -0.00039 -0.58784 D12 1.50278 -0.00002 0.00000 0.00008 0.00008 1.50286 D13 -2.78850 -0.00003 0.00000 -0.00004 -0.00004 -2.78854 D14 2.98749 0.00001 0.00000 0.00053 0.00053 2.98802 D15 -1.20546 0.00003 0.00000 0.00100 0.00100 -1.20446 D16 0.78645 0.00002 0.00000 0.00087 0.00087 0.78732 D17 1.17181 -0.00003 0.00000 -0.00011 -0.00011 1.17170 D18 -3.02114 -0.00001 0.00000 0.00035 0.00035 -3.02078 D19 -1.02923 -0.00002 0.00000 0.00023 0.00023 -1.02900 D20 1.01513 0.00002 0.00000 0.00009 0.00009 1.01522 D21 2.95832 0.00005 0.00000 0.00094 0.00094 2.95926 D22 -1.23264 0.00003 0.00000 0.00094 0.00094 -1.23170 D23 -1.09261 0.00003 0.00000 0.00018 0.00018 -1.09243 D24 0.85058 0.00006 0.00000 0.00103 0.00103 0.85161 D25 2.94281 0.00004 0.00000 0.00103 0.00103 2.94384 D26 3.12580 0.00000 0.00000 0.00004 0.00004 3.12584 D27 -1.21419 0.00002 0.00000 0.00089 0.00089 -1.21330 D28 0.87804 0.00001 0.00000 0.00089 0.00089 0.87893 D29 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D30 2.06218 0.00001 0.00000 0.00037 0.00037 2.06256 D31 -2.19286 0.00000 0.00000 0.00032 0.00032 -2.19254 D32 -2.06212 -0.00001 0.00000 -0.00044 -0.00044 -2.06256 D33 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D34 2.02818 -0.00001 0.00000 -0.00008 -0.00008 2.02809 D35 2.19291 0.00000 0.00000 -0.00038 -0.00038 2.19253 D36 -2.02812 0.00001 0.00000 0.00002 0.00002 -2.02810 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 0.58740 0.00004 0.00000 0.00044 0.00044 0.58784 D39 -2.98754 -0.00001 0.00000 -0.00049 -0.00049 -2.98803 D40 -1.17186 0.00003 0.00000 0.00015 0.00015 -1.17171 D41 -1.50283 0.00002 0.00000 -0.00003 -0.00003 -1.50286 D42 1.20541 -0.00003 0.00000 -0.00096 -0.00096 1.20445 D43 3.02109 0.00001 0.00000 -0.00031 -0.00031 3.02077 D44 2.78845 0.00003 0.00000 0.00009 0.00009 2.78854 D45 -0.78649 -0.00002 0.00000 -0.00084 -0.00084 -0.78733 D46 1.02919 0.00002 0.00000 -0.00019 -0.00019 1.02899 D47 -0.62069 -0.00005 0.00000 -0.00043 -0.00043 -0.62112 D48 2.77325 -0.00005 0.00000 -0.00035 -0.00035 2.77290 D49 2.96968 0.00000 0.00000 0.00051 0.00051 2.97019 D50 0.08043 0.00000 0.00000 0.00060 0.00060 0.08103 D51 1.18197 0.00006 0.00000 0.00004 0.00004 1.18201 D52 -1.70728 0.00006 0.00000 0.00012 0.00012 -1.70716 D53 -0.85069 -0.00006 0.00000 -0.00095 -0.00095 -0.85165 D54 1.09249 -0.00003 0.00000 -0.00009 -0.00009 1.09239 D55 -2.94292 -0.00004 0.00000 -0.00095 -0.00095 -2.94387 D56 -2.95843 -0.00005 0.00000 -0.00086 -0.00086 -2.95929 D57 -1.01525 -0.00002 0.00000 0.00000 0.00000 -1.01525 D58 1.23252 -0.00003 0.00000 -0.00086 -0.00086 1.23167 D59 1.21408 -0.00002 0.00000 -0.00081 -0.00081 1.21327 D60 -3.12593 0.00000 0.00000 0.00005 0.00005 -3.12588 D61 -0.87815 -0.00001 0.00000 -0.00081 -0.00081 -0.87896 D62 -1.25549 -0.00001 0.00000 0.00071 0.00071 -1.25478 D63 3.08900 -0.00003 0.00000 -0.00016 -0.00016 3.08884 D64 0.42675 0.00002 0.00000 0.00189 0.00189 0.42864 D65 1.86401 0.00003 0.00000 0.00109 0.00109 1.86510 D66 -0.07469 0.00001 0.00000 0.00022 0.00022 -0.07447 D67 -2.73693 0.00006 0.00000 0.00227 0.00227 -2.73466 D68 0.12268 -0.00001 0.00000 -0.00033 -0.00033 0.12234 D69 -3.03863 0.00002 0.00000 0.00000 0.00000 -3.03863 D70 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D71 -1.84306 -0.00013 0.00000 -0.00267 -0.00267 -1.84573 D72 1.82216 -0.00007 0.00000 -0.00063 -0.00063 1.82153 D73 1.84317 0.00013 0.00000 0.00260 0.00260 1.84576 D74 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D75 -2.61793 0.00007 0.00000 0.00202 0.00202 -2.61591 D76 -1.82207 0.00007 0.00000 0.00055 0.00055 -1.82152 D77 2.61798 -0.00007 0.00000 -0.00207 -0.00207 2.61592 D78 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D79 1.25542 0.00001 0.00000 -0.00066 -0.00066 1.25476 D80 -1.86408 -0.00003 0.00000 -0.00104 -0.00104 -1.86512 D81 -3.08905 0.00003 0.00000 0.00019 0.00019 -3.08886 D82 0.07463 -0.00001 0.00000 -0.00019 -0.00019 0.07445 D83 -0.42680 -0.00002 0.00000 -0.00185 -0.00185 -0.42865 D84 2.73689 -0.00006 0.00000 -0.00223 -0.00223 2.73466 D85 -0.12266 0.00001 0.00000 0.00032 0.00032 -0.12234 D86 3.03865 -0.00002 0.00000 -0.00002 -0.00002 3.03863 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006784 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy=-1.434023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330916 0.701285 -0.657622 2 6 0 1.390779 1.367117 0.122665 3 6 0 0.984860 0.779312 1.458149 4 6 0 0.984602 -0.779063 1.458398 5 6 0 1.390326 -1.367433 0.123103 6 6 0 2.330686 -0.702161 -0.657396 7 1 0 2.885618 1.239127 -1.423224 8 1 0 1.267327 2.442240 0.015595 9 1 0 1.716991 1.140733 2.192202 10 1 0 1.716614 -1.140492 2.192565 11 1 0 1.266526 -2.442551 0.016382 12 1 0 2.885211 -1.240432 -1.422824 13 1 0 0.022119 -1.182868 1.784581 14 1 0 0.022511 1.183542 1.784200 15 6 0 -1.498917 -1.138368 -0.235079 16 6 0 -0.406396 -0.699045 -1.130668 17 6 0 -0.406189 0.698882 -1.130881 18 6 0 -1.498567 1.138805 -0.235415 19 1 0 -0.101426 -1.339954 -1.944869 20 1 0 -0.101024 1.339454 -1.945274 21 8 0 -1.895533 -2.242367 0.027694 22 8 0 -1.894840 2.243002 0.027041 23 8 0 -2.061528 0.000390 0.354138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391416 0.000000 3 C 2.508873 1.514530 0.000000 4 C 2.912307 2.560322 1.558375 0.000000 5 C 2.402880 2.734550 2.560325 1.514531 0.000000 6 C 1.403446 2.402880 2.912308 2.508872 1.391417 7 H 1.087710 2.154228 3.482329 3.998837 3.379523 8 H 2.148341 1.087471 2.219477 3.540961 3.813173 9 H 2.948138 2.107284 1.097941 2.181852 3.267840 10 H 3.448634 3.267836 2.181852 1.097941 2.107282 11 H 3.386873 3.813175 3.540964 2.219478 1.087471 12 H 2.159407 3.379523 3.998838 3.482329 2.154228 13 H 3.852912 3.337307 2.209882 1.093539 2.160224 14 H 3.394672 2.160221 1.093539 2.209883 3.337309 15 C 4.269718 3.841326 3.565623 3.027347 2.920358 16 C 3.110880 3.011596 3.289849 2.940160 2.290610 17 C 2.777719 2.290636 2.940164 3.289831 3.011577 18 C 3.877450 2.920389 3.027342 3.565577 3.841284 19 H 3.426361 3.718818 4.153533 3.616114 2.550017 20 H 2.824825 2.550023 3.616102 4.153514 3.718810 21 O 5.195922 4.882340 4.412868 3.533178 3.401688 22 O 4.550018 3.401707 3.533147 4.412804 4.882292 23 O 4.561631 3.720208 3.332573 3.332543 3.720164 6 7 8 9 10 6 C 0.000000 7 H 2.159407 0.000000 8 H 3.386873 2.477205 0.000000 9 H 3.448636 3.800878 2.575604 0.000000 10 H 2.948134 4.483646 4.216281 2.281226 0.000000 11 H 2.148341 4.271846 4.884790 4.216282 2.575598 12 H 1.087710 2.479559 4.271846 4.483648 3.800874 13 H 3.394674 4.935149 4.221524 2.904801 1.743433 14 H 3.852913 4.299771 2.502369 1.743433 2.904803 15 C 3.877433 5.127213 4.531633 4.629045 4.029032 16 C 2.777700 3.831377 3.739376 4.351439 3.968113 17 C 3.110883 3.348629 2.674763 3.968124 4.351423 18 C 4.269707 4.543350 3.067917 4.029037 4.629002 19 H 2.824807 3.980729 4.474583 5.155172 4.523650 20 H 3.426374 3.033584 2.633159 4.523646 5.155158 21 O 4.550000 6.089775 5.652377 5.401924 4.352975 22 O 5.195912 5.095469 3.168457 4.352957 5.401862 23 O 4.561615 5.400716 4.142284 4.353857 4.353824 11 12 13 14 15 11 H 0.000000 12 H 2.477205 0.000000 13 H 2.502374 4.299774 0.000000 14 H 4.221528 4.935149 2.366410 0.000000 15 C 3.067866 4.543318 2.528746 3.432710 0.000000 16 C 2.674735 3.348602 2.986032 3.496362 1.479421 17 C 3.739356 3.831381 3.496334 2.986030 2.317759 18 C 4.531583 5.127204 3.432642 2.528739 2.277173 19 H 2.633157 3.033552 3.734801 4.504369 2.217431 20 H 4.474578 3.980750 4.504342 3.734775 3.319409 21 O 3.168409 5.095428 2.808305 4.301285 1.202151 22 O 5.652322 6.089771 4.301193 2.808255 3.414546 23 O 4.142220 5.400691 2.790673 2.790725 1.400171 16 17 18 19 20 16 C 0.000000 17 C 1.397927 0.000000 18 C 2.317759 1.479420 0.000000 19 H 1.080136 2.216373 3.319410 0.000000 20 H 2.216374 1.080136 2.217432 2.679409 0.000000 21 O 2.437452 3.494480 3.414547 2.814990 4.465681 22 O 3.494480 2.437452 1.202151 4.465684 2.814995 23 O 2.330949 2.330949 1.400173 3.305141 3.305142 21 22 23 21 O 0.000000 22 O 4.485369 0.000000 23 O 2.272461 2.272462 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333127 0.701669 -0.700970 2 6 0 1.410408 1.367261 0.100039 3 6 0 1.034238 0.779211 1.444098 4 6 0 1.034195 -0.779164 1.444127 5 6 0 1.410334 -1.367289 0.100090 6 6 0 2.333091 -0.701777 -0.700942 7 1 0 2.870668 1.239696 -1.478588 8 1 0 1.284470 2.442382 -0.004116 9 1 0 1.782394 1.140629 2.161812 10 1 0 1.782333 -1.140596 2.161853 11 1 0 1.284346 -2.442408 -0.004018 12 1 0 2.870605 -1.239862 -1.478538 13 1 0 0.079225 -1.183148 1.791483 14 1 0 0.079290 1.183261 1.791436 15 6 0 -1.486163 -1.138572 -0.193997 16 6 0 -0.413799 -0.698971 -1.113493 17 6 0 -0.413785 0.698955 -1.113509 18 6 0 -1.486127 1.138601 -0.194010 19 1 0 -0.126846 -1.339723 -1.934339 20 1 0 -0.126814 1.339686 -1.934366 21 8 0 -1.876714 -2.242663 0.077334 22 8 0 -1.876641 2.242706 0.077315 23 8 0 -2.035744 0.000025 0.407698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958794 0.8577869 0.6606986 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1896857375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\DFT\KK_exo_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000330 -0.000016 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310890 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010317 0.000008633 -0.000004773 2 6 0.000010498 -0.000000015 -0.000003784 3 6 -0.000002486 0.000008886 0.000012677 4 6 -0.000002626 -0.000009132 0.000012824 5 6 0.000010796 0.000000014 -0.000003900 6 6 -0.000010402 -0.000008650 -0.000004699 7 1 -0.000004333 -0.000003440 0.000003585 8 1 -0.000003674 -0.000007383 -0.000003314 9 1 0.000003338 -0.000005627 -0.000008292 10 1 0.000003342 0.000005620 -0.000008253 11 1 -0.000003674 0.000007378 -0.000003231 12 1 -0.000004274 0.000003423 0.000003605 13 1 0.000017152 0.000003013 0.000001946 14 1 0.000017047 -0.000002990 0.000002047 15 6 -0.000004247 -0.000016519 0.000005047 16 6 -0.000006416 0.000019090 -0.000004974 17 6 -0.000006144 -0.000018897 -0.000004930 18 6 -0.000004307 0.000016525 0.000004936 19 1 0.000002491 0.000004325 0.000011438 20 1 0.000002404 -0.000004310 0.000011413 21 8 -0.000000879 0.000011222 -0.000005421 22 8 -0.000000938 -0.000011252 -0.000005578 23 8 -0.000002347 0.000000085 -0.000008371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019090 RMS 0.000008008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022263 RMS 0.000006773 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02103 0.00203 0.00420 0.00581 0.01180 Eigenvalues --- 0.01474 0.01501 0.01656 0.01698 0.01785 Eigenvalues --- 0.02149 0.02397 0.02658 0.03080 0.03246 Eigenvalues --- 0.03492 0.04095 0.04137 0.04257 0.04405 Eigenvalues --- 0.04487 0.04773 0.05166 0.05268 0.06246 Eigenvalues --- 0.06875 0.07286 0.07306 0.08266 0.09077 Eigenvalues --- 0.09926 0.11307 0.11662 0.12112 0.12189 Eigenvalues --- 0.13726 0.14505 0.17699 0.19657 0.23691 Eigenvalues --- 0.24168 0.24989 0.25722 0.27279 0.27729 Eigenvalues --- 0.29289 0.34111 0.35314 0.35568 0.36102 Eigenvalues --- 0.37305 0.37541 0.38741 0.38758 0.38834 Eigenvalues --- 0.38939 0.41349 0.41407 0.45525 0.46227 Eigenvalues --- 0.47809 0.97429 0.98321 Eigenvectors required to have negative eigenvalues: R6 R15 D1 D47 D75 1 -0.55029 -0.55003 0.15027 -0.15021 0.14722 D77 D11 D38 D4 D48 1 -0.14678 -0.14225 0.14183 0.13534 -0.13527 RFO step: Lambda0=3.333615415D-10 Lambda=-6.02812239D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020917 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62939 -0.00002 0.00000 -0.00002 -0.00002 2.62937 R2 2.65213 -0.00001 0.00000 0.00001 0.00001 2.65214 R3 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05546 R4 2.86205 0.00000 0.00000 0.00000 0.00000 2.86204 R5 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05501 R6 4.32867 0.00001 0.00000 -0.00003 -0.00003 4.32865 R7 2.94490 0.00000 0.00000 0.00001 0.00001 2.94491 R8 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R9 2.06649 -0.00001 0.00000 -0.00002 -0.00002 2.06647 R10 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R11 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R12 2.06649 -0.00001 0.00000 -0.00002 -0.00002 2.06647 R13 2.62940 -0.00002 0.00000 -0.00002 -0.00002 2.62937 R14 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05501 R15 4.32863 0.00001 0.00000 -0.00001 -0.00001 4.32861 R16 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05546 R17 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R18 2.27174 -0.00001 0.00000 -0.00001 -0.00001 2.27172 R19 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R20 2.64170 -0.00001 0.00000 -0.00004 -0.00004 2.64166 R21 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R22 2.79570 0.00000 0.00000 0.00001 0.00001 2.79570 R23 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04114 R24 2.27174 -0.00001 0.00000 -0.00002 -0.00002 2.27172 R25 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 A1 2.06955 0.00000 0.00000 0.00000 0.00000 2.06954 A2 2.09748 0.00000 0.00000 0.00000 0.00000 2.09749 A3 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A4 2.08273 0.00000 0.00000 -0.00001 -0.00001 2.08272 A5 2.08815 0.00000 0.00000 0.00001 0.00001 2.08816 A6 1.65446 -0.00002 0.00000 -0.00008 -0.00008 1.65437 A7 2.02650 0.00000 0.00000 0.00001 0.00001 2.02651 A8 1.73055 0.00002 0.00000 0.00011 0.00011 1.73066 A9 1.71679 0.00000 0.00000 -0.00004 -0.00004 1.71675 A10 1.96958 0.00000 0.00000 0.00000 0.00000 1.96957 A11 1.85778 0.00000 0.00000 -0.00003 -0.00003 1.85775 A12 1.93404 0.00000 0.00000 0.00002 0.00002 1.93406 A13 1.90624 0.00000 0.00000 -0.00003 -0.00003 1.90621 A14 1.94922 0.00000 0.00000 0.00001 0.00001 1.94924 A15 1.83983 0.00000 0.00000 0.00003 0.00003 1.83986 A16 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A17 1.90624 0.00000 0.00000 -0.00003 -0.00003 1.90621 A18 1.94922 0.00000 0.00000 0.00001 0.00001 1.94923 A19 1.85777 0.00000 0.00000 -0.00003 -0.00003 1.85775 A20 1.93404 0.00000 0.00000 0.00002 0.00002 1.93406 A21 1.83983 0.00000 0.00000 0.00003 0.00003 1.83986 A22 2.08272 0.00000 0.00000 -0.00001 -0.00001 2.08271 A23 2.02650 0.00000 0.00000 0.00001 0.00001 2.02651 A24 1.73057 0.00002 0.00000 0.00010 0.00010 1.73067 A25 2.08815 0.00000 0.00000 0.00001 0.00001 2.08816 A26 1.65446 -0.00002 0.00000 -0.00008 -0.00008 1.65438 A27 1.71678 0.00000 0.00000 -0.00004 -0.00004 1.71674 A28 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A29 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A30 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A31 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A32 1.88595 0.00000 0.00000 -0.00001 -0.00001 1.88594 A33 2.12039 0.00000 0.00000 0.00001 0.00001 2.12041 A34 1.73276 0.00001 0.00000 0.00026 0.00026 1.73302 A35 1.86686 0.00000 0.00000 0.00001 0.00001 1.86687 A36 1.58878 -0.00001 0.00000 -0.00018 -0.00018 1.58861 A37 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A38 2.08131 -0.00001 0.00000 -0.00001 -0.00001 2.08130 A39 2.20583 0.00000 0.00000 -0.00002 -0.00002 2.20580 A40 1.86686 0.00000 0.00000 0.00000 0.00000 1.86686 A41 1.73277 0.00002 0.00000 0.00025 0.00025 1.73301 A42 1.58876 -0.00001 0.00000 -0.00016 -0.00016 1.58860 A43 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A44 2.20583 0.00000 0.00000 -0.00003 -0.00003 2.20581 A45 2.08131 -0.00001 0.00000 -0.00001 -0.00001 2.08130 A46 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A47 1.88595 0.00000 0.00000 -0.00001 -0.00001 1.88594 A48 2.12039 0.00000 0.00000 0.00001 0.00001 2.12040 A49 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 D1 0.62111 0.00001 0.00000 0.00002 0.00002 0.62114 D2 -2.97019 0.00000 0.00000 0.00005 0.00005 -2.97014 D3 -1.18200 -0.00001 0.00000 -0.00005 -0.00005 -1.18205 D4 -2.77290 0.00001 0.00000 0.00003 0.00003 -2.77287 D5 -0.08102 0.00000 0.00000 0.00005 0.00005 -0.08096 D6 1.70718 -0.00001 0.00000 -0.00005 -0.00005 1.70713 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89054 0.00000 0.00000 0.00000 0.00000 2.89054 D9 -2.89053 0.00000 0.00000 -0.00001 -0.00001 -2.89054 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.58784 0.00000 0.00000 -0.00001 -0.00001 -0.58785 D12 1.50286 0.00000 0.00000 -0.00007 -0.00007 1.50279 D13 -2.78854 0.00000 0.00000 -0.00004 -0.00004 -2.78858 D14 2.98802 0.00000 0.00000 -0.00004 -0.00004 2.98798 D15 -1.20446 0.00000 0.00000 -0.00010 -0.00010 -1.20456 D16 0.78732 0.00000 0.00000 -0.00007 -0.00007 0.78725 D17 1.17170 -0.00001 0.00000 -0.00005 -0.00005 1.17165 D18 -3.02078 -0.00001 0.00000 -0.00011 -0.00011 -3.02089 D19 -1.02900 -0.00001 0.00000 -0.00008 -0.00008 -1.02908 D20 1.01522 0.00000 0.00000 0.00005 0.00005 1.01527 D21 2.95926 0.00001 0.00000 0.00017 0.00017 2.95942 D22 -1.23170 0.00000 0.00000 0.00015 0.00015 -1.23155 D23 -1.09243 0.00001 0.00000 0.00006 0.00006 -1.09237 D24 0.85161 0.00001 0.00000 0.00017 0.00017 0.85178 D25 2.94384 0.00001 0.00000 0.00015 0.00015 2.94400 D26 3.12584 0.00000 0.00000 0.00004 0.00004 3.12588 D27 -1.21330 0.00000 0.00000 0.00015 0.00015 -1.21315 D28 0.87893 0.00000 0.00000 0.00013 0.00013 0.87906 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 2.06256 0.00000 0.00000 -0.00007 -0.00007 2.06249 D31 -2.19254 0.00000 0.00000 -0.00004 -0.00004 -2.19258 D32 -2.06256 0.00000 0.00000 0.00004 0.00004 -2.06251 D33 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D34 2.02809 0.00000 0.00000 0.00001 0.00001 2.02810 D35 2.19253 0.00000 0.00000 0.00002 0.00002 2.19255 D36 -2.02810 0.00000 0.00000 -0.00003 -0.00003 -2.02813 D37 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D38 0.58784 0.00000 0.00000 0.00003 0.00003 0.58787 D39 -2.98803 0.00000 0.00000 0.00006 0.00006 -2.98798 D40 -1.17171 0.00001 0.00000 0.00007 0.00007 -1.17164 D41 -1.50286 0.00000 0.00000 0.00009 0.00009 -1.50277 D42 1.20445 0.00000 0.00000 0.00011 0.00011 1.20456 D43 3.02077 0.00001 0.00000 0.00012 0.00012 3.02090 D44 2.78854 0.00000 0.00000 0.00006 0.00006 2.78860 D45 -0.78733 0.00000 0.00000 0.00008 0.00008 -0.78725 D46 1.02899 0.00001 0.00000 0.00009 0.00009 1.02909 D47 -0.62112 -0.00001 0.00000 -0.00002 -0.00002 -0.62114 D48 2.77290 -0.00001 0.00000 -0.00003 -0.00003 2.77287 D49 2.97019 0.00000 0.00000 -0.00005 -0.00005 2.97014 D50 0.08103 0.00000 0.00000 -0.00006 -0.00006 0.08097 D51 1.18201 0.00001 0.00000 0.00004 0.00004 1.18205 D52 -1.70716 0.00001 0.00000 0.00004 0.00004 -1.70712 D53 -0.85165 -0.00001 0.00000 -0.00014 -0.00014 -0.85178 D54 1.09239 0.00000 0.00000 -0.00002 -0.00002 1.09237 D55 -2.94387 -0.00001 0.00000 -0.00012 -0.00012 -2.94399 D56 -2.95929 -0.00001 0.00000 -0.00013 -0.00013 -2.95942 D57 -1.01525 0.00000 0.00000 -0.00001 -0.00001 -1.01527 D58 1.23167 0.00000 0.00000 -0.00011 -0.00011 1.23155 D59 1.21327 0.00000 0.00000 -0.00011 -0.00011 1.21316 D60 -3.12588 0.00000 0.00000 0.00000 0.00000 -3.12587 D61 -0.87896 0.00000 0.00000 -0.00010 -0.00010 -0.87905 D62 -1.25478 0.00000 0.00000 0.00005 0.00005 -1.25473 D63 3.08884 -0.00001 0.00000 -0.00006 -0.00006 3.08877 D64 0.42864 0.00000 0.00000 -0.00001 -0.00001 0.42863 D65 1.86510 0.00001 0.00000 0.00016 0.00016 1.86525 D66 -0.07447 0.00000 0.00000 0.00004 0.00004 -0.07442 D67 -2.73466 0.00000 0.00000 0.00010 0.00010 -2.73456 D68 0.12234 0.00000 0.00000 -0.00006 -0.00006 0.12228 D69 -3.03863 0.00000 0.00000 0.00003 0.00003 -3.03859 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 -1.84573 -0.00002 0.00000 -0.00031 -0.00031 -1.84604 D72 1.82153 -0.00001 0.00000 -0.00025 -0.00025 1.82128 D73 1.84576 0.00002 0.00000 0.00027 0.00027 1.84604 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.61591 0.00001 0.00000 0.00004 0.00004 -2.61587 D76 -1.82152 0.00001 0.00000 0.00022 0.00022 -1.82129 D77 2.61592 -0.00001 0.00000 -0.00006 -0.00006 2.61586 D78 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D79 1.25476 0.00000 0.00000 -0.00002 -0.00002 1.25474 D80 -1.86512 -0.00001 0.00000 -0.00013 -0.00013 -1.86525 D81 -3.08886 0.00001 0.00000 0.00008 0.00008 -3.08878 D82 0.07445 0.00000 0.00000 -0.00003 -0.00003 0.07442 D83 -0.42865 0.00000 0.00000 0.00003 0.00003 -0.42862 D84 2.73466 0.00000 0.00000 -0.00008 -0.00008 2.73457 D85 -0.12234 0.00000 0.00000 0.00006 0.00006 -0.12228 D86 3.03863 0.00000 0.00000 -0.00004 -0.00004 3.03859 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000805 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-2.997394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5584 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0979 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0935 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0979 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0935 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0875 -DE/DX = 0.0 ! ! R15 R(5,16) 2.2906 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4794 -DE/DX = 0.0 ! ! R18 R(15,21) 1.2022 -DE/DX = 0.0 ! ! R19 R(15,23) 1.4002 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3979 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0801 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0801 -DE/DX = 0.0 ! ! R24 R(18,22) 1.2022 -DE/DX = 0.0 ! ! R25 R(18,23) 1.4002 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5762 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1769 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6479 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3314 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6423 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.7934 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.11 -DE/DX = 0.0 ! ! A8 A(3,2,17) 99.1533 -DE/DX = 0.0 ! ! A9 A(8,2,17) 98.3647 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8485 -DE/DX = 0.0 ! ! A11 A(2,3,9) 106.4427 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.8124 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.2193 -DE/DX = 0.0 ! ! A14 A(4,3,14) 111.6823 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.4145 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8486 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.2193 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.6822 -DE/DX = 0.0 ! ! A19 A(5,4,10) 106.4425 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.8126 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.4144 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.3312 -DE/DX = 0.0 ! ! A23 A(4,5,11) 116.11 -DE/DX = 0.0 ! ! A24 A(4,5,16) 99.1542 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.6423 -DE/DX = 0.0 ! ! A26 A(6,5,16) 94.7935 -DE/DX = 0.0 ! ! A27 A(11,5,16) 98.3644 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5762 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.6479 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1769 -DE/DX = 0.0 ! ! A31 A(16,15,21) 130.4418 -DE/DX = 0.0 ! ! A32 A(16,15,23) 108.0572 -DE/DX = 0.0 ! ! A33 A(21,15,23) 121.4896 -DE/DX = 0.0 ! ! A34 A(5,16,15) 99.2797 -DE/DX = 0.0 ! ! A35 A(5,16,17) 106.9635 -DE/DX = 0.0 ! ! A36 A(5,16,19) 91.0305 -DE/DX = 0.0 ! ! A37 A(15,16,17) 107.287 -DE/DX = 0.0 ! ! A38 A(15,16,19) 119.2501 -DE/DX = 0.0 ! ! A39 A(17,16,19) 126.3846 -DE/DX = 0.0 ! ! A40 A(2,17,16) 106.9632 -DE/DX = 0.0 ! ! A41 A(2,17,18) 99.2802 -DE/DX = 0.0 ! ! A42 A(2,17,20) 91.0295 -DE/DX = 0.0 ! ! A43 A(16,17,18) 107.2871 -DE/DX = 0.0 ! ! A44 A(16,17,20) 126.3848 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.2504 -DE/DX = 0.0 ! ! A46 A(17,18,22) 130.4419 -DE/DX = 0.0 ! ! A47 A(17,18,23) 108.0572 -DE/DX = 0.0 ! ! A48 A(22,18,23) 121.4895 -DE/DX = 0.0 ! ! A49 A(15,23,18) 108.8148 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.5871 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.1791 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -67.7234 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -158.8756 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -4.6418 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 97.8139 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.6156 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.6153 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.6808 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 86.1077 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -159.7717 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 171.2011 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -69.0105 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 45.1102 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 67.1334 -DE/DX = 0.0 ! ! D18 D(17,2,3,9) -173.0781 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -58.9575 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 58.1677 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 169.553 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -70.571 -DE/DX = 0.0 ! ! D23 D(3,2,17,16) -62.5915 -DE/DX = 0.0 ! ! D24 D(3,2,17,18) 48.7938 -DE/DX = 0.0 ! ! D25 D(3,2,17,20) 168.6698 -DE/DX = 0.0 ! ! D26 D(8,2,17,16) 179.0975 -DE/DX = 0.0 ! ! D27 D(8,2,17,18) -69.5172 -DE/DX = 0.0 ! ! D28 D(8,2,17,20) 50.3588 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 118.1757 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -125.6231 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -118.1758 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0001 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.2011 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 125.6229 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.2014 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0002 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 33.6809 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -171.2017 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -67.134 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -86.1076 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 69.0099 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 173.0776 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 159.7718 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -45.1107 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 58.957 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -35.5875 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 158.8755 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 170.1795 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 4.6425 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 67.724 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -97.813 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) -48.7958 -DE/DX = 0.0 ! ! D54 D(4,5,16,17) 62.5894 -DE/DX = 0.0 ! ! D55 D(4,5,16,19) -168.6716 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -169.555 -DE/DX = 0.0 ! ! D57 D(6,5,16,17) -58.1698 -DE/DX = 0.0 ! ! D58 D(6,5,16,19) 70.5692 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) 69.5154 -DE/DX = 0.0 ! ! D60 D(11,5,16,17) -179.0995 -DE/DX = 0.0 ! ! D61 D(11,5,16,19) -50.3605 -DE/DX = 0.0 ! ! D62 D(21,15,16,5) -71.8937 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) 176.9775 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) 24.5595 -DE/DX = 0.0 ! ! D65 D(23,15,16,5) 106.8623 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -4.2666 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -156.6845 -DE/DX = 0.0 ! ! D68 D(16,15,23,18) 7.0098 -DE/DX = 0.0 ! ! D69 D(21,15,23,18) -174.1005 -DE/DX = 0.0 ! ! D70 D(5,16,17,2) 0.0011 -DE/DX = 0.0 ! ! D71 D(5,16,17,18) -105.7527 -DE/DX = 0.0 ! ! D72 D(5,16,17,20) 104.366 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 105.7545 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0007 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -149.8807 -DE/DX = 0.0 ! ! D76 D(19,16,17,2) -104.3652 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 149.881 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) -0.0003 -DE/DX = 0.0 ! ! D79 D(2,17,18,22) 71.8925 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) -106.8634 -DE/DX = 0.0 ! ! D81 D(16,17,18,22) -176.9786 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) 4.2654 -DE/DX = 0.0 ! ! D83 D(20,17,18,22) -24.5598 -DE/DX = 0.0 ! ! D84 D(20,17,18,23) 156.6843 -DE/DX = 0.0 ! ! D85 D(17,18,23,15) -7.0094 -DE/DX = 0.0 ! ! D86 D(22,18,23,15) 174.1009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330916 0.701285 -0.657622 2 6 0 1.390779 1.367117 0.122665 3 6 0 0.984860 0.779312 1.458149 4 6 0 0.984602 -0.779063 1.458398 5 6 0 1.390326 -1.367433 0.123103 6 6 0 2.330686 -0.702161 -0.657396 7 1 0 2.885618 1.239127 -1.423224 8 1 0 1.267327 2.442240 0.015595 9 1 0 1.716991 1.140733 2.192202 10 1 0 1.716614 -1.140492 2.192565 11 1 0 1.266526 -2.442551 0.016382 12 1 0 2.885211 -1.240432 -1.422824 13 1 0 0.022119 -1.182868 1.784581 14 1 0 0.022511 1.183542 1.784200 15 6 0 -1.498917 -1.138368 -0.235079 16 6 0 -0.406396 -0.699045 -1.130668 17 6 0 -0.406189 0.698882 -1.130881 18 6 0 -1.498567 1.138805 -0.235415 19 1 0 -0.101426 -1.339954 -1.944869 20 1 0 -0.101024 1.339454 -1.945274 21 8 0 -1.895533 -2.242367 0.027694 22 8 0 -1.894840 2.243002 0.027041 23 8 0 -2.061528 0.000390 0.354138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391416 0.000000 3 C 2.508873 1.514530 0.000000 4 C 2.912307 2.560322 1.558375 0.000000 5 C 2.402880 2.734550 2.560325 1.514531 0.000000 6 C 1.403446 2.402880 2.912308 2.508872 1.391417 7 H 1.087710 2.154228 3.482329 3.998837 3.379523 8 H 2.148341 1.087471 2.219477 3.540961 3.813173 9 H 2.948138 2.107284 1.097941 2.181852 3.267840 10 H 3.448634 3.267836 2.181852 1.097941 2.107282 11 H 3.386873 3.813175 3.540964 2.219478 1.087471 12 H 2.159407 3.379523 3.998838 3.482329 2.154228 13 H 3.852912 3.337307 2.209882 1.093539 2.160224 14 H 3.394672 2.160221 1.093539 2.209883 3.337309 15 C 4.269718 3.841326 3.565623 3.027347 2.920358 16 C 3.110880 3.011596 3.289849 2.940160 2.290610 17 C 2.777719 2.290636 2.940164 3.289831 3.011577 18 C 3.877450 2.920389 3.027342 3.565577 3.841284 19 H 3.426361 3.718818 4.153533 3.616114 2.550017 20 H 2.824825 2.550023 3.616102 4.153514 3.718810 21 O 5.195922 4.882340 4.412868 3.533178 3.401688 22 O 4.550018 3.401707 3.533147 4.412804 4.882292 23 O 4.561631 3.720208 3.332573 3.332543 3.720164 6 7 8 9 10 6 C 0.000000 7 H 2.159407 0.000000 8 H 3.386873 2.477205 0.000000 9 H 3.448636 3.800878 2.575604 0.000000 10 H 2.948134 4.483646 4.216281 2.281226 0.000000 11 H 2.148341 4.271846 4.884790 4.216282 2.575598 12 H 1.087710 2.479559 4.271846 4.483648 3.800874 13 H 3.394674 4.935149 4.221524 2.904801 1.743433 14 H 3.852913 4.299771 2.502369 1.743433 2.904803 15 C 3.877433 5.127213 4.531633 4.629045 4.029032 16 C 2.777700 3.831377 3.739376 4.351439 3.968113 17 C 3.110883 3.348629 2.674763 3.968124 4.351423 18 C 4.269707 4.543350 3.067917 4.029037 4.629002 19 H 2.824807 3.980729 4.474583 5.155172 4.523650 20 H 3.426374 3.033584 2.633159 4.523646 5.155158 21 O 4.550000 6.089775 5.652377 5.401924 4.352975 22 O 5.195912 5.095469 3.168457 4.352957 5.401862 23 O 4.561615 5.400716 4.142284 4.353857 4.353824 11 12 13 14 15 11 H 0.000000 12 H 2.477205 0.000000 13 H 2.502374 4.299774 0.000000 14 H 4.221528 4.935149 2.366410 0.000000 15 C 3.067866 4.543318 2.528746 3.432710 0.000000 16 C 2.674735 3.348602 2.986032 3.496362 1.479421 17 C 3.739356 3.831381 3.496334 2.986030 2.317759 18 C 4.531583 5.127204 3.432642 2.528739 2.277173 19 H 2.633157 3.033552 3.734801 4.504369 2.217431 20 H 4.474578 3.980750 4.504342 3.734775 3.319409 21 O 3.168409 5.095428 2.808305 4.301285 1.202151 22 O 5.652322 6.089771 4.301193 2.808255 3.414546 23 O 4.142220 5.400691 2.790673 2.790725 1.400171 16 17 18 19 20 16 C 0.000000 17 C 1.397927 0.000000 18 C 2.317759 1.479420 0.000000 19 H 1.080136 2.216373 3.319410 0.000000 20 H 2.216374 1.080136 2.217432 2.679409 0.000000 21 O 2.437452 3.494480 3.414547 2.814990 4.465681 22 O 3.494480 2.437452 1.202151 4.465684 2.814995 23 O 2.330949 2.330949 1.400173 3.305141 3.305142 21 22 23 21 O 0.000000 22 O 4.485369 0.000000 23 O 2.272461 2.272462 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333127 0.701669 -0.700970 2 6 0 1.410408 1.367261 0.100039 3 6 0 1.034238 0.779211 1.444098 4 6 0 1.034195 -0.779164 1.444127 5 6 0 1.410334 -1.367289 0.100090 6 6 0 2.333091 -0.701777 -0.700942 7 1 0 2.870668 1.239696 -1.478588 8 1 0 1.284470 2.442382 -0.004116 9 1 0 1.782394 1.140629 2.161812 10 1 0 1.782333 -1.140596 2.161853 11 1 0 1.284346 -2.442408 -0.004018 12 1 0 2.870605 -1.239862 -1.478538 13 1 0 0.079225 -1.183148 1.791483 14 1 0 0.079290 1.183261 1.791436 15 6 0 -1.486163 -1.138572 -0.193997 16 6 0 -0.413799 -0.698971 -1.113493 17 6 0 -0.413785 0.698955 -1.113509 18 6 0 -1.486127 1.138601 -0.194010 19 1 0 -0.126846 -1.339723 -1.934339 20 1 0 -0.126814 1.339686 -1.934366 21 8 0 -1.876714 -2.242663 0.077334 22 8 0 -1.876641 2.242706 0.077315 23 8 0 -2.035744 0.000025 0.407698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958794 0.8577869 0.6606986 ********************************************************************** 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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22427 -10.21123 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63850 -0.62133 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50648 -0.50298 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45476 -0.44230 -0.43983 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40829 -0.39233 -0.37149 -0.36850 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05187 0.03439 0.04516 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09949 0.11366 0.12201 0.12367 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17165 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19719 0.21329 0.21439 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32356 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40198 0.42383 0.44888 0.45767 0.46692 Alpha virt. eigenvalues -- 0.49411 0.51154 0.52322 0.53599 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58962 0.60039 0.60796 Alpha virt. eigenvalues -- 0.61605 0.63703 0.64180 0.64838 0.67738 Alpha virt. eigenvalues -- 0.69908 0.69968 0.73252 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77488 0.79630 0.80062 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83831 0.84024 0.85386 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88672 0.89333 0.91080 0.93353 Alpha virt. eigenvalues -- 0.94481 0.97566 0.98519 0.99972 1.00652 Alpha virt. eigenvalues -- 1.03250 1.07042 1.07691 1.10066 1.10350 Alpha virt. eigenvalues -- 1.13324 1.16478 1.17528 1.21528 1.22883 Alpha virt. eigenvalues -- 1.24031 1.27618 1.33208 1.35501 1.38808 Alpha virt. eigenvalues -- 1.38847 1.39705 1.43769 1.47165 1.47354 Alpha virt. eigenvalues -- 1.48143 1.50625 1.51618 1.60110 1.62364 Alpha virt. eigenvalues -- 1.68566 1.70757 1.71616 1.73489 1.76210 Alpha virt. eigenvalues -- 1.77183 1.78514 1.80424 1.80960 1.83292 Alpha virt. eigenvalues -- 1.84640 1.85165 1.85175 1.87088 1.89811 Alpha virt. eigenvalues -- 1.94857 1.95139 1.95989 1.98227 1.98763 Alpha virt. eigenvalues -- 2.04130 2.04616 2.06702 2.09127 2.09854 Alpha virt. eigenvalues -- 2.14599 2.15967 2.22484 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29267 2.30831 2.36278 Alpha virt. eigenvalues -- 2.36520 2.40348 2.42318 2.44869 2.50043 Alpha virt. eigenvalues -- 2.52772 2.55802 2.58305 2.62665 2.64354 Alpha virt. eigenvalues -- 2.65721 2.65991 2.67470 2.69516 2.70049 Alpha virt. eigenvalues -- 2.72315 2.81566 2.82333 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99704 3.02485 3.09373 3.14509 3.23547 Alpha virt. eigenvalues -- 4.04697 4.11118 4.12100 4.20149 4.28973 Alpha virt. eigenvalues -- 4.29808 4.37612 4.39941 4.48863 4.55242 Alpha virt. eigenvalues -- 4.58706 4.73817 4.97432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899048 0.538842 -0.031819 -0.029366 -0.039099 0.514817 2 C 0.538842 4.979775 0.381305 -0.033536 -0.022524 -0.039099 3 C -0.031819 0.381305 5.081346 0.321506 -0.033536 -0.029365 4 C -0.029366 -0.033536 0.321506 5.081348 0.381304 -0.031819 5 C -0.039099 -0.022524 -0.033536 0.381304 4.979780 0.538840 6 C 0.514817 -0.039099 -0.029365 -0.031819 0.538840 4.899052 7 H 0.370487 -0.048884 0.005150 -0.000144 0.005577 -0.047981 8 H -0.039217 0.364981 -0.045513 0.004806 0.000205 0.006559 9 H -0.006101 -0.038406 0.376805 -0.032825 0.001986 0.001708 10 H 0.001708 0.001986 -0.032824 0.376805 -0.038405 -0.006101 11 H 0.006559 0.000205 0.004806 -0.045513 0.364981 -0.039217 12 H -0.047981 0.005577 -0.000144 0.005150 -0.048884 0.370487 13 H 0.000809 0.001459 -0.026270 0.360071 -0.031118 0.003525 14 H 0.003525 -0.031118 0.360070 -0.026270 0.001459 0.000809 15 C 0.000411 -0.000145 0.000599 -0.004079 -0.001994 0.000628 16 C -0.028558 -0.016545 -0.009483 -0.004656 0.099051 -0.010264 17 C -0.010263 0.099048 -0.004655 -0.009483 -0.016545 -0.028558 18 C 0.000628 -0.001994 -0.004079 0.000599 -0.000145 0.000411 19 H -0.000017 0.000914 0.000096 0.000908 -0.010197 -0.004732 20 H -0.004732 -0.010196 0.000908 0.000096 0.000914 -0.000017 21 O 0.000003 0.000013 0.000025 -0.003721 -0.000623 0.000157 22 O 0.000157 -0.000622 -0.003721 0.000024 0.000013 0.000003 23 O -0.000002 -0.001347 0.001220 0.001221 -0.001348 -0.000002 7 8 9 10 11 12 1 C 0.370487 -0.039217 -0.006101 0.001708 0.006559 -0.047981 2 C -0.048884 0.364981 -0.038406 0.001986 0.000205 0.005577 3 C 0.005150 -0.045513 0.376805 -0.032824 0.004806 -0.000144 4 C -0.000144 0.004806 -0.032825 0.376805 -0.045513 0.005150 5 C 0.005577 0.000205 0.001986 -0.038405 0.364981 -0.048884 6 C -0.047981 0.006559 0.001708 -0.006101 -0.039217 0.370487 7 H 0.585941 -0.006820 -0.000045 -0.000004 -0.000125 -0.006811 8 H -0.006820 0.562642 -0.000811 -0.000103 -0.000003 -0.000125 9 H -0.000045 -0.000811 0.572293 -0.012209 -0.000103 -0.000004 10 H -0.000004 -0.000103 -0.012209 0.572293 -0.000811 -0.000045 11 H -0.000125 -0.000003 -0.000103 -0.000811 0.562641 -0.006820 12 H -0.006811 -0.000125 -0.000004 -0.000045 -0.006820 0.585940 13 H 0.000013 -0.000129 0.003826 -0.035934 -0.000897 -0.000168 14 H -0.000168 -0.000897 -0.035935 0.003826 -0.000129 0.000013 15 C 0.000006 -0.000007 -0.000058 0.000185 -0.000330 -0.000021 16 C -0.000162 0.001322 0.000118 0.001865 -0.011800 0.000790 17 C 0.000790 -0.011799 0.001865 0.000118 0.001322 -0.000162 18 C -0.000021 -0.000330 0.000185 -0.000058 -0.000007 0.000006 19 H -0.000002 -0.000033 0.000005 -0.000035 -0.000683 0.000775 20 H 0.000775 -0.000683 -0.000035 0.000005 -0.000033 -0.000002 21 O 0.000000 0.000000 -0.000001 -0.000021 0.002161 -0.000001 22 O -0.000001 0.002161 -0.000021 -0.000001 0.000000 0.000000 23 O 0.000000 0.000042 0.000040 0.000040 0.000042 0.000000 13 14 15 16 17 18 1 C 0.000809 0.003525 0.000411 -0.028558 -0.010263 0.000628 2 C 0.001459 -0.031118 -0.000145 -0.016545 0.099048 -0.001994 3 C -0.026270 0.360070 0.000599 -0.009483 -0.004655 -0.004079 4 C 0.360071 -0.026270 -0.004079 -0.004656 -0.009483 0.000599 5 C -0.031118 0.001459 -0.001994 0.099051 -0.016545 -0.000145 6 C 0.003525 0.000809 0.000628 -0.010264 -0.028558 0.000411 7 H 0.000013 -0.000168 0.000006 -0.000162 0.000790 -0.000021 8 H -0.000129 -0.000897 -0.000007 0.001322 -0.011799 -0.000330 9 H 0.003826 -0.035935 -0.000058 0.000118 0.001865 0.000185 10 H -0.035934 0.003826 0.000185 0.001865 0.000118 -0.000058 11 H -0.000897 -0.000129 -0.000330 -0.011800 0.001322 -0.000007 12 H -0.000168 0.000013 -0.000021 0.000790 -0.000162 0.000006 13 H 0.544427 -0.008527 0.007978 -0.008231 0.000913 -0.000193 14 H -0.008527 0.544427 -0.000193 0.000913 -0.008231 0.007978 15 C 0.007978 -0.000193 4.324184 0.327331 -0.029121 -0.024529 16 C -0.008231 0.000913 0.327331 5.385447 0.356853 -0.029122 17 C 0.000913 -0.008231 -0.029121 0.356853 5.385443 0.327336 18 C -0.000193 0.007978 -0.024529 -0.029122 0.327336 4.324181 19 H 0.000148 -0.000021 -0.029699 0.365868 -0.031301 0.004090 20 H -0.000021 0.000148 0.004090 -0.031301 0.365868 -0.029698 21 O 0.004260 -0.000013 0.590879 -0.074051 0.003832 -0.000007 22 O -0.000014 0.004261 -0.000007 0.003832 -0.074051 0.590876 23 O -0.000007 -0.000007 0.209074 -0.098221 -0.098222 0.209075 19 20 21 22 23 1 C -0.000017 -0.004732 0.000003 0.000157 -0.000002 2 C 0.000914 -0.010196 0.000013 -0.000622 -0.001347 3 C 0.000096 0.000908 0.000025 -0.003721 0.001220 4 C 0.000908 0.000096 -0.003721 0.000024 0.001221 5 C -0.010197 0.000914 -0.000623 0.000013 -0.001348 6 C -0.004732 -0.000017 0.000157 0.000003 -0.000002 7 H -0.000002 0.000775 0.000000 -0.000001 0.000000 8 H -0.000033 -0.000683 0.000000 0.002161 0.000042 9 H 0.000005 -0.000035 -0.000001 -0.000021 0.000040 10 H -0.000035 0.000005 -0.000021 -0.000001 0.000040 11 H -0.000683 -0.000033 0.002161 0.000000 0.000042 12 H 0.000775 -0.000002 -0.000001 0.000000 0.000000 13 H 0.000148 -0.000021 0.004260 -0.000014 -0.000007 14 H -0.000021 0.000148 -0.000013 0.004261 -0.000007 15 C -0.029699 0.004090 0.590879 -0.000007 0.209074 16 C 0.365868 -0.031301 -0.074051 0.003832 -0.098221 17 C -0.031301 0.365868 0.003832 -0.074051 -0.098222 18 C 0.004090 -0.029698 -0.000007 0.590876 0.209075 19 H 0.528273 -0.002775 0.000190 -0.000034 0.002656 20 H -0.002775 0.528271 -0.000034 0.000190 0.002656 21 O 0.000190 -0.000034 7.998583 -0.000030 -0.063851 22 O -0.000034 0.000190 -0.000030 7.998587 -0.063851 23 O 0.002656 0.002656 -0.063851 -0.063851 8.376206 Mulliken charges: 1 1 C -0.099839 2 C -0.129689 3 C -0.312427 4 C -0.312428 5 C -0.129691 6 C -0.099839 7 H 0.142430 8 H 0.163751 9 H 0.167722 10 H 0.167722 11 H 0.163752 12 H 0.142430 13 H 0.184079 14 H 0.184079 15 C 0.624818 16 C -0.220996 17 C -0.220995 18 C 0.624818 19 H 0.175607 20 H 0.175608 21 O -0.457748 22 O -0.457749 23 O -0.475414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042590 2 C 0.034062 3 C 0.039374 4 C 0.039374 5 C 0.034061 6 C 0.042590 15 C 0.624818 16 C -0.045388 17 C -0.045388 18 C 0.624818 21 O -0.457748 22 O -0.457749 23 O -0.475414 Electronic spatial extent (au): = 1897.7700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3040 Y= -0.0001 Z= -1.6319 Tot= 5.5494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4226 YY= -81.7950 ZZ= -68.4209 XY= 0.0000 XZ= 1.7984 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2098 YY= -4.5821 ZZ= 8.7919 XY= 0.0000 XZ= 1.7984 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6014 YYY= -0.0010 ZZZ= 0.8654 XYY= 26.9223 XXY= 0.0009 XXZ= -10.7889 XZZ= -0.2154 YZZ= 0.0000 YYZ= -4.0874 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.6298 YYYY= -844.9450 ZZZZ= -410.8683 XXXY= -0.0015 XXXZ= -8.2441 YYYX= 0.0007 YYYZ= 0.0003 ZZZX= -4.2110 ZZZY= -0.0003 XXYY= -374.6630 XXZZ= -253.5798 YYZZ= -189.1889 XXYZ= 0.0005 YYXZ= -0.9327 ZZXY= 0.0001 N-N= 8.141896857375D+02 E-N=-3.055732370300D+03 KE= 6.071044215516D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RB3LYP|6-31G(d)|C10H10O3|KK2311|03- Dec-2013|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||K K_exo_DFT||0,1|C,2.3309158788,0.7012847015,-0.6576223659|C,1.390779431 7,1.367116838,0.1226653315|C,0.9848602519,0.7793116936,1.4581488735|C, 0.9846016702,-0.7790629223,1.4583977284|C,1.3903259498,-1.3674329349,0 .1231025127|C,2.3306859442,-0.7021612939,-0.6573960565|H,2.8856175248, 1.239126582,-1.423223996|H,1.2673266671,2.4422396527,0.0155946158|H,1. 7169909905,1.1407330784,2.1922015648|H,1.7166137311,-1.1404924011,2.19 25645023|H,1.2665256634,-2.4425506386,0.016382055|H,2.8852112335,-1.24 04320389,-1.4228239223|H,0.0221189278,-1.1828679609,1.7845811076|H,0.0 225112639,1.1835416328,1.784199636|C,-1.4989174161,-1.1383683488,-0.23 50789994|C,-0.4063962912,-0.699044683,-1.1306681863|C,-0.4061886042,0. 6988818711,-1.1308814814|C,-1.4985668491,1.138804665,-0.2354145955|H,- 0.1014263889,-1.3399541591,-1.9448687863|H,-0.1010240455,1.3394544879, -1.9452739142|O,-1.8955325555,-2.2423669734,0.0276938661|O,-1.89483955 78,2.2430017334,0.0270414454|O,-2.0615284205,0.0003904184,0.3541380648 ||Version=EM64W-G09RevD.01|State=1-A|HF=-612.6793109|RMSD=9.951e-009|R MSF=8.008e-006|Dipole=2.100455,-0.0004072,-0.595696|Quadrupole=-3.1843 385,-3.4066925,6.591031,0.0001133,1.1217919,0.0012948|PG=C01 [X(C10H10 O3)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 21 minutes 57.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:00:31 2013. 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=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\DFT\KK_exo_DFT.chk" ---------- KK_exo_DFT ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3309158788,0.7012847015,-0.6576223659 C,0,1.3907794317,1.367116838,0.1226653315 C,0,0.9848602519,0.7793116936,1.4581488735 C,0,0.9846016702,-0.7790629223,1.4583977284 C,0,1.3903259498,-1.3674329349,0.1231025127 C,0,2.3306859442,-0.7021612939,-0.6573960565 H,0,2.8856175248,1.239126582,-1.423223996 H,0,1.2673266671,2.4422396527,0.0155946158 H,0,1.7169909905,1.1407330784,2.1922015648 H,0,1.7166137311,-1.1404924011,2.1925645023 H,0,1.2665256634,-2.4425506386,0.016382055 H,0,2.8852112335,-1.2404320389,-1.4228239223 H,0,0.0221189278,-1.1828679609,1.7845811076 H,0,0.0225112639,1.1835416328,1.784199636 C,0,-1.4989174161,-1.1383683488,-0.2350789994 C,0,-0.4063962912,-0.699044683,-1.1306681863 C,0,-0.4061886042,0.6988818711,-1.1308814814 C,0,-1.4985668491,1.138804665,-0.2354145955 H,0,-0.1014263889,-1.3399541591,-1.9448687863 H,0,-0.1010240455,1.3394544879,-1.9452739142 O,0,-1.8955325555,-2.2423669734,0.0276938661 O,0,-1.8948395578,2.2430017334,0.0270414454 O,0,-2.0615284205,0.0003904184,0.3541380648 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4034 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2906 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5584 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0979 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0979 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3914 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.2906 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4794 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.2022 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4002 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3979 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0801 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4794 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0801 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.2022 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.4002 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5762 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1769 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.6479 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3314 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.6423 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.7934 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.11 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 99.1533 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 98.3647 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8485 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 106.4427 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.8124 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.2193 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 111.6823 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.4145 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8486 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.2193 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 111.6822 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 106.4425 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.8126 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.4144 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.3312 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 116.11 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 99.1542 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.6423 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 94.7935 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 98.3644 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5762 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.6479 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1769 calculate D2E/DX2 analytically ! ! A31 A(16,15,21) 130.4418 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 108.0572 calculate D2E/DX2 analytically ! ! A33 A(21,15,23) 121.4896 calculate D2E/DX2 analytically ! ! A34 A(5,16,15) 99.2797 calculate D2E/DX2 analytically ! ! A35 A(5,16,17) 106.9635 calculate D2E/DX2 analytically ! ! A36 A(5,16,19) 91.0305 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 107.287 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 119.2501 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 126.3846 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 106.9632 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 99.2802 calculate D2E/DX2 analytically ! ! A42 A(2,17,20) 91.0295 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 107.2871 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 126.3848 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 119.2504 calculate D2E/DX2 analytically ! ! A46 A(17,18,22) 130.4419 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 108.0572 calculate D2E/DX2 analytically ! ! A48 A(22,18,23) 121.4895 calculate D2E/DX2 analytically ! ! A49 A(15,23,18) 108.8148 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.5871 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.1791 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -67.7234 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -158.8756 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -4.6418 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 97.8139 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.6156 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.6153 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.6808 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 86.1077 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -159.7717 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 171.2011 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -69.0105 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 45.1102 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 67.1334 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,9) -173.0781 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) -58.9575 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 58.1677 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 169.553 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -70.571 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,16) -62.5915 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,18) 48.7938 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,20) 168.6698 calculate D2E/DX2 analytically ! ! D26 D(8,2,17,16) 179.0975 calculate D2E/DX2 analytically ! ! D27 D(8,2,17,18) -69.5172 calculate D2E/DX2 analytically ! ! D28 D(8,2,17,20) 50.3588 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 118.1757 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -125.6231 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -118.1758 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 116.2011 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 125.6229 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.2014 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0002 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 33.6809 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -171.2017 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) -67.134 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -86.1076 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 69.0099 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) 173.0776 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 159.7718 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -45.1107 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,16) 58.957 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -35.5875 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 158.8755 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 170.1795 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 4.6425 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) 67.724 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) -97.813 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,15) -48.7958 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,17) 62.5894 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,19) -168.6716 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,15) -169.555 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,17) -58.1698 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,19) 70.5692 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,15) 69.5154 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,17) -179.0995 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,19) -50.3605 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,5) -71.8937 calculate D2E/DX2 analytically ! ! D63 D(21,15,16,17) 176.9775 calculate D2E/DX2 analytically ! ! D64 D(21,15,16,19) 24.5595 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,5) 106.8623 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -4.2666 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) -156.6845 calculate D2E/DX2 analytically ! ! D68 D(16,15,23,18) 7.0098 calculate D2E/DX2 analytically ! ! D69 D(21,15,23,18) -174.1005 calculate D2E/DX2 analytically ! ! D70 D(5,16,17,2) 0.0011 calculate D2E/DX2 analytically ! ! D71 D(5,16,17,18) -105.7527 calculate D2E/DX2 analytically ! ! D72 D(5,16,17,20) 104.366 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,2) 105.7545 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0007 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,20) -149.8807 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,2) -104.3652 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,18) 149.881 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,20) -0.0003 calculate D2E/DX2 analytically ! ! D79 D(2,17,18,22) 71.8925 calculate D2E/DX2 analytically ! ! D80 D(2,17,18,23) -106.8634 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,22) -176.9786 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) 4.2654 calculate D2E/DX2 analytically ! ! D83 D(20,17,18,22) -24.5598 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,23) 156.6843 calculate D2E/DX2 analytically ! ! D85 D(17,18,23,15) -7.0094 calculate D2E/DX2 analytically ! ! D86 D(22,18,23,15) 174.1009 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330916 0.701285 -0.657622 2 6 0 1.390779 1.367117 0.122665 3 6 0 0.984860 0.779312 1.458149 4 6 0 0.984602 -0.779063 1.458398 5 6 0 1.390326 -1.367433 0.123103 6 6 0 2.330686 -0.702161 -0.657396 7 1 0 2.885618 1.239127 -1.423224 8 1 0 1.267327 2.442240 0.015595 9 1 0 1.716991 1.140733 2.192202 10 1 0 1.716614 -1.140492 2.192565 11 1 0 1.266526 -2.442551 0.016382 12 1 0 2.885211 -1.240432 -1.422824 13 1 0 0.022119 -1.182868 1.784581 14 1 0 0.022511 1.183542 1.784200 15 6 0 -1.498917 -1.138368 -0.235079 16 6 0 -0.406396 -0.699045 -1.130668 17 6 0 -0.406189 0.698882 -1.130881 18 6 0 -1.498567 1.138805 -0.235415 19 1 0 -0.101426 -1.339954 -1.944869 20 1 0 -0.101024 1.339454 -1.945274 21 8 0 -1.895533 -2.242367 0.027694 22 8 0 -1.894840 2.243002 0.027041 23 8 0 -2.061528 0.000390 0.354138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391416 0.000000 3 C 2.508873 1.514530 0.000000 4 C 2.912307 2.560322 1.558375 0.000000 5 C 2.402880 2.734550 2.560325 1.514531 0.000000 6 C 1.403446 2.402880 2.912308 2.508872 1.391417 7 H 1.087710 2.154228 3.482329 3.998837 3.379523 8 H 2.148341 1.087471 2.219477 3.540961 3.813173 9 H 2.948138 2.107284 1.097941 2.181852 3.267840 10 H 3.448634 3.267836 2.181852 1.097941 2.107282 11 H 3.386873 3.813175 3.540964 2.219478 1.087471 12 H 2.159407 3.379523 3.998838 3.482329 2.154228 13 H 3.852912 3.337307 2.209882 1.093539 2.160224 14 H 3.394672 2.160221 1.093539 2.209883 3.337309 15 C 4.269718 3.841326 3.565623 3.027347 2.920358 16 C 3.110880 3.011596 3.289849 2.940160 2.290610 17 C 2.777719 2.290636 2.940164 3.289831 3.011577 18 C 3.877450 2.920389 3.027342 3.565577 3.841284 19 H 3.426361 3.718818 4.153533 3.616114 2.550017 20 H 2.824825 2.550023 3.616102 4.153514 3.718810 21 O 5.195922 4.882340 4.412868 3.533178 3.401688 22 O 4.550018 3.401707 3.533147 4.412804 4.882292 23 O 4.561631 3.720208 3.332573 3.332543 3.720164 6 7 8 9 10 6 C 0.000000 7 H 2.159407 0.000000 8 H 3.386873 2.477205 0.000000 9 H 3.448636 3.800878 2.575604 0.000000 10 H 2.948134 4.483646 4.216281 2.281226 0.000000 11 H 2.148341 4.271846 4.884790 4.216282 2.575598 12 H 1.087710 2.479559 4.271846 4.483648 3.800874 13 H 3.394674 4.935149 4.221524 2.904801 1.743433 14 H 3.852913 4.299771 2.502369 1.743433 2.904803 15 C 3.877433 5.127213 4.531633 4.629045 4.029032 16 C 2.777700 3.831377 3.739376 4.351439 3.968113 17 C 3.110883 3.348629 2.674763 3.968124 4.351423 18 C 4.269707 4.543350 3.067917 4.029037 4.629002 19 H 2.824807 3.980729 4.474583 5.155172 4.523650 20 H 3.426374 3.033584 2.633159 4.523646 5.155158 21 O 4.550000 6.089775 5.652377 5.401924 4.352975 22 O 5.195912 5.095469 3.168457 4.352957 5.401862 23 O 4.561615 5.400716 4.142284 4.353857 4.353824 11 12 13 14 15 11 H 0.000000 12 H 2.477205 0.000000 13 H 2.502374 4.299774 0.000000 14 H 4.221528 4.935149 2.366410 0.000000 15 C 3.067866 4.543318 2.528746 3.432710 0.000000 16 C 2.674735 3.348602 2.986032 3.496362 1.479421 17 C 3.739356 3.831381 3.496334 2.986030 2.317759 18 C 4.531583 5.127204 3.432642 2.528739 2.277173 19 H 2.633157 3.033552 3.734801 4.504369 2.217431 20 H 4.474578 3.980750 4.504342 3.734775 3.319409 21 O 3.168409 5.095428 2.808305 4.301285 1.202151 22 O 5.652322 6.089771 4.301193 2.808255 3.414546 23 O 4.142220 5.400691 2.790673 2.790725 1.400171 16 17 18 19 20 16 C 0.000000 17 C 1.397927 0.000000 18 C 2.317759 1.479420 0.000000 19 H 1.080136 2.216373 3.319410 0.000000 20 H 2.216374 1.080136 2.217432 2.679409 0.000000 21 O 2.437452 3.494480 3.414547 2.814990 4.465681 22 O 3.494480 2.437452 1.202151 4.465684 2.814995 23 O 2.330949 2.330949 1.400173 3.305141 3.305142 21 22 23 21 O 0.000000 22 O 4.485369 0.000000 23 O 2.272461 2.272462 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333127 0.701669 -0.700970 2 6 0 1.410408 1.367261 0.100039 3 6 0 1.034238 0.779211 1.444098 4 6 0 1.034195 -0.779164 1.444127 5 6 0 1.410334 -1.367289 0.100090 6 6 0 2.333091 -0.701777 -0.700942 7 1 0 2.870668 1.239696 -1.478588 8 1 0 1.284470 2.442382 -0.004116 9 1 0 1.782394 1.140629 2.161812 10 1 0 1.782333 -1.140596 2.161853 11 1 0 1.284346 -2.442408 -0.004018 12 1 0 2.870605 -1.239862 -1.478538 13 1 0 0.079225 -1.183148 1.791483 14 1 0 0.079290 1.183261 1.791436 15 6 0 -1.486163 -1.138572 -0.193997 16 6 0 -0.413799 -0.698971 -1.113493 17 6 0 -0.413785 0.698955 -1.113509 18 6 0 -1.486127 1.138601 -0.194010 19 1 0 -0.126846 -1.339723 -1.934339 20 1 0 -0.126814 1.339686 -1.934366 21 8 0 -1.876714 -2.242663 0.077334 22 8 0 -1.876641 2.242706 0.077315 23 8 0 -2.035744 0.000025 0.407698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958794 0.8577869 0.6606986 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1896857375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\DFT\KK_exo_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310890 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.04D-12 4.12D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.87D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22427 -10.21123 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63850 -0.62133 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50648 -0.50298 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45476 -0.44230 -0.43983 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40829 -0.39233 -0.37149 -0.36850 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07841 -0.05187 0.03439 0.04516 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09949 0.11366 0.12201 0.12367 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17165 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19719 0.21329 0.21439 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32356 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40198 0.42383 0.44888 0.45767 0.46692 Alpha virt. eigenvalues -- 0.49411 0.51154 0.52322 0.53599 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58962 0.60039 0.60796 Alpha virt. eigenvalues -- 0.61605 0.63703 0.64180 0.64838 0.67738 Alpha virt. eigenvalues -- 0.69908 0.69968 0.73252 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77488 0.79630 0.80062 0.80881 0.82087 Alpha virt. eigenvalues -- 0.82587 0.83831 0.84024 0.85386 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88672 0.89333 0.91080 0.93353 Alpha virt. eigenvalues -- 0.94481 0.97566 0.98519 0.99972 1.00652 Alpha virt. eigenvalues -- 1.03250 1.07042 1.07691 1.10066 1.10350 Alpha virt. eigenvalues -- 1.13324 1.16478 1.17528 1.21528 1.22883 Alpha virt. eigenvalues -- 1.24031 1.27618 1.33208 1.35501 1.38808 Alpha virt. eigenvalues -- 1.38847 1.39705 1.43769 1.47165 1.47354 Alpha virt. eigenvalues -- 1.48143 1.50625 1.51618 1.60110 1.62364 Alpha virt. eigenvalues -- 1.68566 1.70757 1.71616 1.73489 1.76210 Alpha virt. eigenvalues -- 1.77183 1.78514 1.80424 1.80960 1.83292 Alpha virt. eigenvalues -- 1.84640 1.85165 1.85175 1.87088 1.89811 Alpha virt. eigenvalues -- 1.94857 1.95139 1.95989 1.98227 1.98763 Alpha virt. eigenvalues -- 2.04129 2.04616 2.06702 2.09127 2.09854 Alpha virt. eigenvalues -- 2.14599 2.15967 2.22484 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29267 2.30831 2.36278 Alpha virt. eigenvalues -- 2.36520 2.40348 2.42318 2.44869 2.50043 Alpha virt. eigenvalues -- 2.52772 2.55802 2.58305 2.62665 2.64354 Alpha virt. eigenvalues -- 2.65721 2.65991 2.67470 2.69516 2.70049 Alpha virt. eigenvalues -- 2.72315 2.81566 2.82333 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99704 3.02485 3.09373 3.14509 3.23547 Alpha virt. eigenvalues -- 4.04697 4.11118 4.12100 4.20149 4.28973 Alpha virt. eigenvalues -- 4.29808 4.37612 4.39941 4.48863 4.55242 Alpha virt. eigenvalues -- 4.58706 4.73817 4.97432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899048 0.538842 -0.031819 -0.029366 -0.039099 0.514817 2 C 0.538842 4.979775 0.381305 -0.033536 -0.022524 -0.039099 3 C -0.031819 0.381305 5.081346 0.321506 -0.033536 -0.029365 4 C -0.029366 -0.033536 0.321506 5.081348 0.381304 -0.031819 5 C -0.039099 -0.022524 -0.033536 0.381304 4.979780 0.538840 6 C 0.514817 -0.039099 -0.029365 -0.031819 0.538840 4.899051 7 H 0.370487 -0.048884 0.005150 -0.000144 0.005577 -0.047981 8 H -0.039217 0.364981 -0.045513 0.004806 0.000205 0.006559 9 H -0.006101 -0.038406 0.376805 -0.032825 0.001986 0.001708 10 H 0.001708 0.001986 -0.032824 0.376805 -0.038405 -0.006101 11 H 0.006559 0.000205 0.004806 -0.045513 0.364981 -0.039217 12 H -0.047981 0.005577 -0.000144 0.005150 -0.048884 0.370487 13 H 0.000809 0.001459 -0.026270 0.360071 -0.031118 0.003525 14 H 0.003525 -0.031118 0.360070 -0.026270 0.001459 0.000809 15 C 0.000411 -0.000145 0.000599 -0.004079 -0.001994 0.000628 16 C -0.028558 -0.016545 -0.009483 -0.004656 0.099051 -0.010264 17 C -0.010263 0.099048 -0.004655 -0.009483 -0.016545 -0.028558 18 C 0.000628 -0.001994 -0.004079 0.000599 -0.000145 0.000411 19 H -0.000017 0.000914 0.000096 0.000908 -0.010197 -0.004732 20 H -0.004732 -0.010196 0.000908 0.000096 0.000914 -0.000017 21 O 0.000003 0.000013 0.000025 -0.003721 -0.000623 0.000157 22 O 0.000157 -0.000622 -0.003721 0.000024 0.000013 0.000003 23 O -0.000002 -0.001347 0.001220 0.001221 -0.001348 -0.000002 7 8 9 10 11 12 1 C 0.370487 -0.039217 -0.006101 0.001708 0.006559 -0.047981 2 C -0.048884 0.364981 -0.038406 0.001986 0.000205 0.005577 3 C 0.005150 -0.045513 0.376805 -0.032824 0.004806 -0.000144 4 C -0.000144 0.004806 -0.032825 0.376805 -0.045513 0.005150 5 C 0.005577 0.000205 0.001986 -0.038405 0.364981 -0.048884 6 C -0.047981 0.006559 0.001708 -0.006101 -0.039217 0.370487 7 H 0.585941 -0.006820 -0.000045 -0.000004 -0.000125 -0.006811 8 H -0.006820 0.562642 -0.000811 -0.000103 -0.000003 -0.000125 9 H -0.000045 -0.000811 0.572293 -0.012209 -0.000103 -0.000004 10 H -0.000004 -0.000103 -0.012209 0.572293 -0.000811 -0.000045 11 H -0.000125 -0.000003 -0.000103 -0.000811 0.562641 -0.006820 12 H -0.006811 -0.000125 -0.000004 -0.000045 -0.006820 0.585940 13 H 0.000013 -0.000129 0.003826 -0.035934 -0.000897 -0.000168 14 H -0.000168 -0.000897 -0.035935 0.003826 -0.000129 0.000013 15 C 0.000006 -0.000007 -0.000058 0.000185 -0.000330 -0.000021 16 C -0.000162 0.001322 0.000118 0.001865 -0.011800 0.000790 17 C 0.000790 -0.011799 0.001865 0.000118 0.001322 -0.000162 18 C -0.000021 -0.000330 0.000185 -0.000058 -0.000007 0.000006 19 H -0.000002 -0.000033 0.000005 -0.000035 -0.000683 0.000775 20 H 0.000775 -0.000683 -0.000035 0.000005 -0.000033 -0.000002 21 O 0.000000 0.000000 -0.000001 -0.000021 0.002161 -0.000001 22 O -0.000001 0.002161 -0.000021 -0.000001 0.000000 0.000000 23 O 0.000000 0.000042 0.000040 0.000040 0.000042 0.000000 13 14 15 16 17 18 1 C 0.000809 0.003525 0.000411 -0.028558 -0.010263 0.000628 2 C 0.001459 -0.031118 -0.000145 -0.016545 0.099048 -0.001994 3 C -0.026270 0.360070 0.000599 -0.009483 -0.004655 -0.004079 4 C 0.360071 -0.026270 -0.004079 -0.004656 -0.009483 0.000599 5 C -0.031118 0.001459 -0.001994 0.099051 -0.016545 -0.000145 6 C 0.003525 0.000809 0.000628 -0.010264 -0.028558 0.000411 7 H 0.000013 -0.000168 0.000006 -0.000162 0.000790 -0.000021 8 H -0.000129 -0.000897 -0.000007 0.001322 -0.011799 -0.000330 9 H 0.003826 -0.035935 -0.000058 0.000118 0.001865 0.000185 10 H -0.035934 0.003826 0.000185 0.001865 0.000118 -0.000058 11 H -0.000897 -0.000129 -0.000330 -0.011800 0.001322 -0.000007 12 H -0.000168 0.000013 -0.000021 0.000790 -0.000162 0.000006 13 H 0.544427 -0.008527 0.007978 -0.008231 0.000913 -0.000193 14 H -0.008527 0.544427 -0.000193 0.000913 -0.008231 0.007978 15 C 0.007978 -0.000193 4.324184 0.327331 -0.029121 -0.024529 16 C -0.008231 0.000913 0.327331 5.385448 0.356852 -0.029122 17 C 0.000913 -0.008231 -0.029121 0.356852 5.385444 0.327336 18 C -0.000193 0.007978 -0.024529 -0.029122 0.327336 4.324181 19 H 0.000148 -0.000021 -0.029699 0.365868 -0.031301 0.004090 20 H -0.000021 0.000148 0.004090 -0.031301 0.365868 -0.029698 21 O 0.004260 -0.000013 0.590879 -0.074051 0.003832 -0.000007 22 O -0.000014 0.004261 -0.000007 0.003832 -0.074051 0.590876 23 O -0.000007 -0.000007 0.209074 -0.098221 -0.098222 0.209075 19 20 21 22 23 1 C -0.000017 -0.004732 0.000003 0.000157 -0.000002 2 C 0.000914 -0.010196 0.000013 -0.000622 -0.001347 3 C 0.000096 0.000908 0.000025 -0.003721 0.001220 4 C 0.000908 0.000096 -0.003721 0.000024 0.001221 5 C -0.010197 0.000914 -0.000623 0.000013 -0.001348 6 C -0.004732 -0.000017 0.000157 0.000003 -0.000002 7 H -0.000002 0.000775 0.000000 -0.000001 0.000000 8 H -0.000033 -0.000683 0.000000 0.002161 0.000042 9 H 0.000005 -0.000035 -0.000001 -0.000021 0.000040 10 H -0.000035 0.000005 -0.000021 -0.000001 0.000040 11 H -0.000683 -0.000033 0.002161 0.000000 0.000042 12 H 0.000775 -0.000002 -0.000001 0.000000 0.000000 13 H 0.000148 -0.000021 0.004260 -0.000014 -0.000007 14 H -0.000021 0.000148 -0.000013 0.004261 -0.000007 15 C -0.029699 0.004090 0.590879 -0.000007 0.209074 16 C 0.365868 -0.031301 -0.074051 0.003832 -0.098221 17 C -0.031301 0.365868 0.003832 -0.074051 -0.098222 18 C 0.004090 -0.029698 -0.000007 0.590876 0.209075 19 H 0.528272 -0.002775 0.000190 -0.000034 0.002656 20 H -0.002775 0.528271 -0.000034 0.000190 0.002656 21 O 0.000190 -0.000034 7.998584 -0.000030 -0.063851 22 O -0.000034 0.000190 -0.000030 7.998587 -0.063851 23 O 0.002656 0.002656 -0.063851 -0.063851 8.376204 Mulliken charges: 1 1 C -0.099839 2 C -0.129690 3 C -0.312427 4 C -0.312427 5 C -0.129691 6 C -0.099839 7 H 0.142430 8 H 0.163751 9 H 0.167722 10 H 0.167722 11 H 0.163753 12 H 0.142430 13 H 0.184079 14 H 0.184079 15 C 0.624818 16 C -0.220997 17 C -0.220996 18 C 0.624818 19 H 0.175608 20 H 0.175608 21 O -0.457748 22 O -0.457749 23 O -0.475412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042591 2 C 0.034062 3 C 0.039374 4 C 0.039374 5 C 0.034061 6 C 0.042591 15 C 0.624818 16 C -0.045389 17 C -0.045389 18 C 0.624818 21 O -0.457748 22 O -0.457749 23 O -0.475412 APT charges: 1 1 C -0.068542 2 C 0.073208 3 C 0.047647 4 C 0.047648 5 C 0.073197 6 C -0.068538 7 H 0.031952 8 H 0.003947 9 H -0.011304 10 H -0.011303 11 H 0.003949 12 H 0.031952 13 H 0.012549 14 H 0.012549 15 C 1.096786 16 C -0.129724 17 C -0.129741 18 C 1.096790 19 H 0.019737 20 H 0.019740 21 O -0.700561 22 O -0.700562 23 O -0.751376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036590 2 C 0.077155 3 C 0.048893 4 C 0.048893 5 C 0.077146 6 C -0.036586 15 C 1.096786 16 C -0.109987 17 C -0.110001 18 C 1.096790 21 O -0.700561 22 O -0.700562 23 O -0.751376 Electronic spatial extent (au): = 1897.7699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3040 Y= -0.0001 Z= -1.6319 Tot= 5.5494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4226 YY= -81.7950 ZZ= -68.4209 XY= 0.0000 XZ= 1.7984 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2098 YY= -4.5821 ZZ= 8.7919 XY= 0.0000 XZ= 1.7984 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6015 YYY= -0.0010 ZZZ= 0.8654 XYY= 26.9223 XXY= 0.0009 XXZ= -10.7889 XZZ= -0.2154 YZZ= 0.0000 YYZ= -4.0874 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.6294 YYYY= -844.9449 ZZZZ= -410.8683 XXXY= -0.0015 XXXZ= -8.2442 YYYX= 0.0007 YYYZ= 0.0003 ZZZX= -4.2110 ZZZY= -0.0002 XXYY= -374.6629 XXZZ= -253.5798 YYZZ= -189.1889 XXYZ= 0.0005 YYXZ= -0.9327 ZZXY= 0.0001 N-N= 8.141896857375D+02 E-N=-3.055732380912D+03 KE= 6.071044227924D+02 Exact polarizability: 125.187 0.000 122.750 -4.411 0.000 86.867 Approx polarizability: 224.832 0.000 242.578 -7.528 -0.001 134.576 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 --- -448.4397 -13.8029 -11.7566 -0.0006 -0.0006 -0.0005 Low frequencies --- 3.2815 53.4268 109.1530 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1445212 16.4919682 7.6519930 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 -- -448.4396 53.3091 109.1484 Red. masses -- 7.7845 4.6192 5.9071 Frc consts -- 0.9223 0.0077 0.0415 IR Inten -- 5.5140 0.4098 0.0650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 0.12 -0.09 0.05 2 6 0.33 0.09 0.18 0.11 0.04 -0.11 0.26 0.02 0.11 3 6 0.01 0.00 0.02 0.10 0.19 -0.05 0.07 -0.01 0.04 4 6 0.01 0.00 0.02 -0.10 0.19 0.05 -0.07 -0.01 -0.04 5 6 0.33 -0.09 0.18 -0.11 0.04 0.11 -0.26 0.02 -0.11 6 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 -0.12 -0.09 -0.05 7 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 0.21 -0.12 0.09 8 1 0.19 0.07 0.10 0.17 0.04 -0.21 0.39 0.03 0.14 9 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 0.02 -0.12 0.15 10 1 -0.11 0.03 0.17 -0.18 0.15 0.11 -0.02 -0.12 -0.15 11 1 0.19 -0.07 0.10 -0.17 0.04 0.21 -0.39 0.03 -0.14 12 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 -0.21 -0.12 -0.09 13 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 -0.07 0.06 0.05 14 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 0.07 0.06 -0.05 15 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 0.08 0.03 0.04 16 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 0.05 0.09 0.00 17 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 -0.05 0.09 0.00 18 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 -0.08 0.03 -0.04 19 1 0.12 -0.07 0.04 0.06 0.06 -0.04 -0.02 0.12 -0.05 20 1 0.12 0.07 0.04 -0.06 0.06 0.04 0.02 0.12 0.05 21 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 0.24 -0.01 0.10 22 8 0.02 0.00 0.01 0.02 -0.07 0.19 -0.24 -0.01 -0.10 23 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 4 5 6 A A A Frequencies -- 135.8142 161.5892 181.6866 Red. masses -- 8.0374 6.4402 13.9069 Frc consts -- 0.0873 0.0991 0.2705 IR Inten -- 5.6998 0.2083 1.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 2 6 0.16 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 3 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 4 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 5 6 0.16 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 6 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 7 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 8 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 9 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 10 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 11 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 12 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 13 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 14 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 15 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 16 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 17 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 18 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 19 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 20 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 21 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 22 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 23 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 7 8 9 A A A Frequencies -- 223.6977 237.9791 364.2618 Red. masses -- 1.8672 3.7383 3.1220 Frc consts -- 0.0550 0.1247 0.2441 IR Inten -- 0.0025 2.1665 2.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 2 6 -0.02 0.02 0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 3 6 0.16 -0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 4 6 -0.16 -0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 5 6 0.02 0.02 -0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 6 6 0.04 0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 7 1 -0.09 0.06 -0.06 0.40 0.00 0.20 0.22 -0.01 0.22 8 1 -0.07 0.01 0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 9 1 0.41 -0.22 -0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 10 1 -0.41 -0.22 0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 11 1 0.07 0.01 -0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 12 1 0.09 0.06 0.06 0.40 0.00 0.20 0.22 0.01 0.22 13 1 -0.32 0.14 -0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 14 1 0.32 0.14 0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 15 6 -0.01 -0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 16 6 -0.02 -0.02 -0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 17 6 0.02 -0.02 0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 18 6 0.01 -0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 19 1 -0.02 -0.02 -0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 20 1 0.02 -0.02 0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 21 8 0.00 -0.01 0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 22 8 0.00 -0.01 -0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 23 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 10 11 12 A A A Frequencies -- 406.8799 414.3314 527.9765 Red. masses -- 9.8469 5.9006 3.6649 Frc consts -- 0.9605 0.5968 0.6019 IR Inten -- 7.9837 0.1986 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.08 -0.07 0.00 -0.10 0.21 0.13 0.03 2 6 -0.06 0.00 -0.05 0.02 -0.02 -0.03 -0.01 0.01 -0.14 3 6 0.04 0.00 -0.03 0.03 -0.10 -0.04 0.03 -0.12 -0.14 4 6 0.04 0.00 -0.03 -0.03 -0.10 0.04 -0.03 -0.12 0.14 5 6 -0.06 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 0.14 6 6 0.06 0.00 0.08 0.07 0.00 0.10 -0.21 0.13 -0.03 7 1 0.18 -0.01 0.15 -0.14 -0.04 -0.18 0.48 0.07 0.18 8 1 -0.12 -0.01 -0.10 -0.07 -0.03 0.01 -0.03 0.03 0.07 9 1 0.12 -0.01 -0.11 0.08 -0.12 -0.08 0.12 -0.08 -0.26 10 1 0.12 0.01 -0.11 -0.08 -0.12 0.08 -0.12 -0.08 0.26 11 1 -0.12 0.01 -0.10 0.07 -0.03 -0.01 0.03 0.03 -0.07 12 1 0.18 0.01 0.15 0.14 -0.04 0.18 -0.48 0.07 -0.18 13 1 0.08 0.00 0.08 -0.07 -0.06 0.00 -0.09 -0.06 0.06 14 1 0.08 0.00 0.08 0.07 -0.06 0.00 0.09 -0.06 -0.06 15 6 -0.07 -0.02 0.10 0.13 0.07 0.11 -0.01 -0.01 0.02 16 6 -0.18 0.03 0.09 0.26 -0.02 0.26 -0.02 0.01 0.01 17 6 -0.18 -0.03 0.09 -0.26 -0.02 -0.26 0.02 0.01 -0.01 18 6 -0.07 0.02 0.10 -0.13 0.07 -0.11 0.01 -0.01 -0.02 19 1 -0.24 -0.01 0.10 0.22 -0.15 0.34 0.03 -0.02 0.06 20 1 -0.24 0.01 0.10 -0.22 -0.15 -0.34 -0.03 -0.02 -0.06 21 8 0.26 -0.23 -0.26 0.03 0.05 -0.13 -0.01 -0.01 0.00 22 8 0.26 0.23 -0.26 -0.03 0.05 0.13 0.01 -0.01 0.00 23 8 -0.21 0.00 0.24 0.00 0.05 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1930 592.3639 601.3648 Red. masses -- 3.5226 6.2088 4.8691 Frc consts -- 0.6490 1.2836 1.0375 IR Inten -- 0.1532 0.1998 10.0568 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.21 -0.15 0.03 0.18 0.02 -0.04 0.07 2 6 -0.13 -0.06 0.02 -0.01 0.33 -0.02 -0.05 -0.02 -0.01 3 6 -0.01 0.11 0.08 0.06 0.06 -0.20 -0.01 0.02 0.01 4 6 0.01 0.11 -0.08 0.06 -0.06 -0.20 0.01 0.02 -0.01 5 6 0.13 -0.06 -0.02 -0.01 -0.33 -0.02 0.05 -0.02 0.01 6 6 -0.06 -0.08 -0.21 -0.15 -0.03 0.18 -0.02 -0.04 -0.07 7 1 0.21 0.04 0.39 -0.04 -0.22 0.08 0.10 0.00 0.16 8 1 0.00 -0.05 -0.07 -0.04 0.32 -0.09 0.04 -0.01 0.00 9 1 0.18 0.07 -0.09 0.14 -0.12 -0.20 0.07 0.01 -0.06 10 1 -0.18 0.07 0.09 0.14 0.12 -0.20 -0.07 0.01 0.06 11 1 0.00 -0.05 0.07 -0.04 -0.32 -0.09 -0.04 -0.01 0.00 12 1 -0.21 0.04 -0.39 -0.04 0.22 0.08 -0.10 0.00 -0.16 13 1 -0.06 0.12 -0.27 0.10 0.04 0.03 -0.03 0.03 -0.10 14 1 0.06 0.12 0.27 0.10 -0.04 0.03 0.03 0.03 0.10 15 6 0.03 0.04 0.06 0.06 0.07 0.05 0.15 -0.11 -0.10 16 6 0.00 -0.06 0.06 0.05 0.02 0.04 0.21 0.12 -0.04 17 6 0.00 -0.06 -0.06 0.05 -0.02 0.04 -0.21 0.12 0.04 18 6 -0.03 0.04 -0.06 0.06 -0.07 0.05 -0.15 -0.11 0.10 19 1 -0.04 -0.16 0.13 0.07 -0.02 0.09 0.40 0.33 -0.13 20 1 0.04 -0.16 -0.13 0.07 0.02 0.09 -0.40 0.33 0.13 21 8 0.04 0.00 -0.06 0.00 0.09 -0.02 -0.14 0.06 0.12 22 8 -0.04 0.00 0.06 0.00 -0.09 -0.02 0.14 0.06 -0.12 23 8 0.00 0.05 0.00 -0.04 0.00 -0.02 0.00 -0.13 0.00 16 17 18 A A A Frequencies -- 627.5906 708.6811 732.6157 Red. masses -- 9.6957 7.9198 5.8897 Frc consts -- 2.2500 2.3435 1.8625 IR Inten -- 3.0304 26.6707 5.4106 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.03 -0.05 -0.04 0.01 0.04 0.01 0.02 2 6 -0.02 -0.13 -0.01 -0.03 0.01 0.01 0.00 -0.04 -0.01 3 6 -0.02 -0.02 0.07 -0.01 0.00 0.01 -0.03 0.01 0.02 4 6 -0.02 0.02 0.07 0.01 0.00 -0.01 -0.03 -0.01 0.02 5 6 -0.02 0.13 -0.01 0.03 0.01 -0.01 0.00 0.04 -0.01 6 6 0.06 0.00 -0.03 0.05 -0.04 -0.01 0.04 -0.01 0.02 7 1 -0.04 0.07 -0.05 -0.07 -0.01 0.01 -0.23 -0.01 -0.18 8 1 -0.13 -0.14 -0.05 0.16 0.04 0.08 -0.22 -0.08 -0.15 9 1 -0.01 0.03 0.03 0.06 -0.01 -0.05 0.02 -0.03 -0.02 10 1 0.00 -0.03 0.03 -0.06 -0.01 0.05 0.02 0.03 -0.02 11 1 -0.13 0.14 -0.05 -0.16 0.04 -0.08 -0.22 0.08 -0.15 12 1 -0.04 -0.07 -0.05 0.07 -0.01 -0.01 -0.23 0.01 -0.18 13 1 -0.01 -0.05 0.03 -0.02 0.00 -0.09 0.01 -0.06 0.07 14 1 -0.01 0.05 0.03 0.02 0.00 0.09 0.01 0.06 0.07 15 6 0.03 0.35 0.07 -0.09 -0.04 0.28 0.29 -0.07 0.28 16 6 0.00 0.05 -0.06 -0.13 0.35 0.15 -0.06 0.02 -0.07 17 6 0.00 -0.05 -0.06 0.13 0.35 -0.15 -0.06 -0.02 -0.07 18 6 0.03 -0.35 0.07 0.09 -0.04 -0.28 0.29 0.07 0.28 19 1 -0.25 -0.22 0.07 0.01 0.28 0.26 -0.31 0.01 -0.16 20 1 -0.25 0.22 0.07 -0.01 0.28 -0.26 -0.31 -0.01 -0.16 21 8 0.10 0.36 -0.08 -0.10 -0.17 0.01 -0.09 -0.03 -0.05 22 8 0.10 -0.36 -0.08 0.10 -0.17 -0.01 -0.09 0.03 -0.05 23 8 -0.21 0.00 0.12 0.00 -0.11 0.00 -0.08 0.00 -0.19 19 20 21 A A A Frequencies -- 744.3308 765.0027 827.1849 Red. masses -- 1.1986 7.0348 1.3168 Frc consts -- 0.3912 2.4257 0.5309 IR Inten -- 54.3216 5.7001 9.2648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.04 0.03 -0.03 0.01 0.00 0.00 2 6 0.00 0.02 0.00 0.03 -0.03 0.01 -0.01 0.06 -0.03 3 6 -0.01 -0.01 0.02 0.04 0.01 0.02 0.05 0.04 0.06 4 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.05 -0.04 0.06 5 6 0.00 -0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.06 -0.03 6 6 -0.05 0.01 -0.05 -0.04 0.03 0.03 0.01 0.00 0.00 7 1 0.37 0.07 0.30 -0.06 -0.02 -0.13 -0.01 -0.07 -0.07 8 1 0.38 0.09 0.23 -0.14 -0.05 -0.05 -0.02 0.06 -0.08 9 1 0.04 -0.01 -0.03 -0.05 0.00 0.12 -0.24 0.28 0.25 10 1 0.04 0.01 -0.03 0.05 0.00 -0.12 -0.24 -0.28 0.25 11 1 0.38 -0.09 0.23 0.14 -0.05 0.05 -0.02 -0.06 -0.08 12 1 0.37 -0.07 0.30 0.06 -0.02 0.13 -0.01 0.07 -0.07 13 1 0.02 -0.01 0.07 0.01 0.02 0.14 -0.15 0.21 -0.20 14 1 0.02 0.01 0.07 -0.01 0.02 -0.14 -0.15 -0.21 -0.20 15 6 0.03 0.00 0.02 0.36 -0.04 0.26 -0.01 0.00 -0.01 16 6 -0.01 -0.01 -0.02 -0.12 -0.03 -0.18 0.02 -0.02 -0.01 17 6 -0.01 0.01 -0.02 0.12 -0.03 0.18 0.02 0.02 -0.01 18 6 0.03 0.00 0.02 -0.36 -0.04 -0.26 -0.01 0.00 -0.01 19 1 -0.19 0.01 -0.10 -0.30 -0.07 -0.23 -0.33 0.08 -0.22 20 1 -0.19 -0.01 -0.10 0.30 -0.07 0.23 -0.33 -0.08 -0.22 21 8 0.00 0.00 -0.01 -0.07 0.05 -0.07 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 0.07 0.05 0.07 0.00 0.00 0.00 23 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 838.2280 838.6572 873.7453 Red. masses -- 2.4846 1.6048 1.4836 Frc consts -- 1.0286 0.6650 0.6673 IR Inten -- 0.5198 0.6101 8.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 0.10 0.04 0.01 0.02 -0.01 0.04 2 6 0.03 0.09 -0.06 0.02 -0.08 0.01 0.01 -0.02 0.04 3 6 -0.10 0.16 0.12 0.03 0.03 0.05 -0.02 -0.03 -0.05 4 6 -0.10 -0.16 0.12 -0.03 0.03 -0.05 -0.02 0.03 -0.05 5 6 0.03 -0.09 -0.06 -0.02 -0.08 -0.01 0.01 0.02 0.04 6 6 0.05 -0.01 -0.05 -0.10 0.04 -0.01 0.02 0.01 0.04 7 1 0.02 -0.04 -0.11 -0.16 -0.01 -0.20 -0.28 -0.04 -0.19 8 1 0.01 0.08 -0.27 -0.50 -0.17 -0.26 0.17 0.01 0.15 9 1 0.19 -0.13 -0.04 -0.07 0.04 0.15 0.11 -0.18 -0.12 10 1 0.19 0.13 -0.04 0.07 0.04 -0.15 0.11 0.18 -0.12 11 1 0.01 -0.08 -0.27 0.50 -0.17 0.26 0.17 -0.01 0.15 12 1 0.02 0.04 -0.11 0.16 -0.01 0.20 -0.28 0.04 -0.19 13 1 0.08 -0.43 0.31 0.02 0.03 0.10 0.08 -0.10 0.08 14 1 0.08 0.43 0.31 -0.02 0.03 -0.10 0.08 0.10 0.08 15 6 -0.02 0.00 -0.02 -0.04 0.02 0.00 -0.03 -0.01 -0.02 16 6 0.01 0.00 0.00 0.04 0.03 0.03 0.07 -0.02 -0.04 17 6 0.01 0.00 0.00 -0.04 0.03 -0.03 0.07 0.02 -0.04 18 6 -0.02 0.00 -0.02 0.04 0.02 0.00 -0.03 0.01 -0.02 19 1 -0.04 0.03 -0.04 -0.10 0.08 -0.07 -0.35 0.10 -0.30 20 1 -0.04 -0.03 -0.04 0.10 0.08 0.07 -0.35 -0.10 -0.30 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 23 8 0.00 0.00 0.01 0.00 -0.04 0.00 -0.05 0.00 0.06 25 26 27 A A A Frequencies -- 893.1260 897.7730 910.5024 Red. masses -- 3.7249 3.8635 2.7003 Frc consts -- 1.7506 1.8347 1.3189 IR Inten -- 2.8151 102.1090 17.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 -0.03 -0.04 2 6 0.02 -0.01 0.03 0.00 -0.04 0.04 -0.02 0.10 -0.08 3 6 -0.01 -0.02 -0.03 -0.01 0.01 -0.11 -0.02 -0.03 0.14 4 6 -0.01 0.02 -0.03 0.01 0.01 0.11 0.02 -0.03 -0.14 5 6 0.02 0.01 0.03 0.00 -0.04 -0.04 0.02 0.10 0.08 6 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 -0.03 0.04 7 1 -0.12 -0.01 -0.08 -0.08 0.12 0.10 0.15 -0.21 -0.10 8 1 0.03 -0.01 0.05 0.09 -0.02 0.13 0.01 0.10 -0.19 9 1 0.05 -0.10 -0.05 0.08 0.09 -0.24 -0.06 -0.16 0.24 10 1 0.05 0.10 -0.05 -0.08 0.09 0.24 0.06 -0.16 -0.24 11 1 0.03 0.01 0.05 -0.09 -0.02 -0.13 -0.01 0.10 0.19 12 1 -0.12 0.01 -0.08 0.08 0.12 -0.10 -0.15 -0.21 0.10 13 1 0.04 -0.07 0.02 -0.06 0.12 0.04 0.09 -0.24 -0.21 14 1 0.04 0.07 0.02 0.06 0.12 -0.04 -0.09 -0.24 0.21 15 6 -0.02 0.05 -0.05 -0.04 0.12 0.04 0.01 0.05 -0.01 16 6 -0.15 0.01 0.19 0.01 -0.03 0.02 -0.06 -0.01 0.02 17 6 -0.15 -0.01 0.19 -0.01 -0.03 -0.02 0.06 -0.01 -0.02 18 6 -0.02 -0.05 -0.05 0.04 0.12 -0.04 -0.01 0.05 0.01 19 1 -0.54 0.22 -0.10 -0.46 0.01 -0.18 0.16 -0.18 0.23 20 1 -0.54 -0.22 -0.10 0.46 0.01 0.18 -0.16 -0.18 -0.23 21 8 0.04 0.05 -0.02 0.01 0.10 0.00 0.00 0.06 0.00 22 8 0.04 -0.05 -0.02 -0.01 0.10 0.00 0.00 0.06 0.00 23 8 0.20 0.00 -0.18 0.00 -0.34 0.00 0.00 -0.17 0.00 28 29 30 A A A Frequencies -- 957.0422 981.1648 985.6938 Red. masses -- 1.4994 1.7824 1.3184 Frc consts -- 0.8091 1.0110 0.7547 IR Inten -- 2.9257 8.9263 1.2089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.04 0.04 -0.13 0.01 -0.04 0.05 2 6 0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 -0.03 -0.06 3 6 0.04 0.02 -0.02 0.01 0.03 0.07 0.01 0.05 0.01 4 6 -0.04 0.02 0.02 -0.01 0.03 -0.07 0.01 -0.05 0.01 5 6 -0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 0.03 -0.06 6 6 -0.01 0.03 -0.01 0.04 0.04 0.13 0.01 0.04 0.05 7 1 -0.12 0.11 -0.03 0.54 0.12 0.34 -0.23 -0.11 -0.16 8 1 0.05 -0.06 0.15 -0.02 -0.09 0.05 0.52 0.06 0.10 9 1 -0.04 0.10 0.03 -0.04 0.07 0.12 -0.01 0.18 -0.03 10 1 0.04 0.10 -0.03 0.04 0.07 -0.12 -0.01 -0.18 -0.03 11 1 -0.05 -0.06 -0.15 0.02 -0.09 -0.05 0.52 -0.06 0.10 12 1 0.12 0.11 0.03 -0.54 0.12 -0.34 -0.23 0.11 -0.16 13 1 -0.01 0.11 0.18 0.03 0.04 0.05 -0.02 0.00 -0.02 14 1 0.01 0.11 -0.18 -0.03 0.04 -0.05 -0.02 0.00 -0.02 15 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 16 6 -0.08 0.01 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 17 6 0.08 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 18 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.01 19 1 0.42 -0.22 0.38 -0.05 0.04 -0.04 0.12 -0.17 0.17 20 1 -0.42 -0.22 -0.38 0.05 0.04 0.04 0.12 0.17 0.17 21 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 31 32 33 A A A Frequencies -- 1023.5861 1026.6482 1054.1822 Red. masses -- 1.6774 2.5308 1.8292 Frc consts -- 1.0354 1.5716 1.1977 IR Inten -- 3.3634 5.1272 5.8517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 -0.02 -0.01 0.05 2 6 0.04 0.08 0.04 -0.06 0.12 -0.03 -0.08 0.02 -0.06 3 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 0.15 -0.01 0.01 4 6 -0.05 -0.03 0.07 -0.03 0.14 0.06 -0.15 -0.01 -0.01 5 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 0.08 0.02 0.06 6 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 0.02 -0.01 -0.05 7 1 0.19 0.03 0.29 -0.08 0.04 -0.24 -0.05 0.00 0.03 8 1 -0.47 -0.01 -0.29 -0.03 0.17 0.33 0.21 0.07 0.11 9 1 -0.04 -0.03 0.03 0.00 -0.14 0.02 -0.22 0.06 0.36 10 1 0.04 -0.03 -0.03 0.00 0.14 0.02 0.22 0.06 -0.36 11 1 0.47 -0.01 0.29 -0.03 -0.17 0.33 -0.21 0.07 -0.11 12 1 -0.19 0.03 -0.29 -0.08 -0.04 -0.24 0.05 0.00 -0.03 13 1 -0.03 -0.02 0.14 -0.04 0.31 0.25 0.04 -0.12 0.39 14 1 0.03 -0.02 -0.14 -0.04 -0.31 0.25 -0.04 -0.12 -0.39 15 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 16 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 0.02 0.00 0.03 17 6 0.03 0.01 0.00 -0.02 0.02 -0.01 -0.02 0.00 -0.03 18 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 19 1 0.08 -0.06 0.10 0.05 -0.17 0.14 -0.20 0.03 -0.07 20 1 -0.08 -0.06 -0.10 0.05 0.17 0.14 0.20 0.03 0.07 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8400 1074.9280 1114.3681 Red. masses -- 1.2654 2.3391 1.7270 Frc consts -- 0.8518 1.5924 1.2636 IR Inten -- 9.0308 17.8867 0.9174 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.00 0.02 0.05 0.10 -0.03 2 6 -0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.05 0.01 0.06 3 6 -0.01 -0.02 0.02 0.03 0.00 0.00 0.02 0.11 -0.05 4 6 -0.01 0.02 0.02 -0.03 0.00 0.00 0.02 -0.11 -0.05 5 6 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.05 -0.01 0.06 6 6 0.01 -0.01 0.01 0.01 0.00 -0.02 0.05 -0.10 -0.03 7 1 -0.04 0.02 -0.03 -0.01 0.02 0.04 -0.14 0.44 0.07 8 1 0.13 0.02 0.03 0.03 0.01 -0.02 -0.08 0.04 0.35 9 1 0.01 0.06 -0.03 -0.05 0.02 0.07 0.01 0.27 -0.11 10 1 0.01 -0.06 -0.03 0.05 0.02 -0.07 0.01 -0.27 -0.11 11 1 0.13 -0.02 0.03 -0.03 0.01 0.02 -0.08 -0.04 0.35 12 1 -0.04 -0.02 -0.03 0.01 0.02 -0.04 -0.14 -0.44 0.07 13 1 -0.02 0.09 0.06 0.01 -0.04 0.08 0.01 -0.15 -0.12 14 1 -0.02 -0.09 0.06 -0.01 -0.04 -0.08 0.01 0.15 -0.12 15 6 0.03 -0.01 -0.01 -0.10 0.08 0.13 0.00 0.00 0.00 16 6 -0.02 0.08 0.02 0.07 -0.06 -0.13 0.00 0.00 0.00 17 6 -0.02 -0.08 0.02 -0.07 -0.06 0.13 0.00 0.00 0.00 18 6 0.03 0.01 -0.01 0.10 0.08 -0.13 0.00 0.00 0.00 19 1 0.29 0.56 -0.23 0.60 0.20 -0.14 0.01 0.02 -0.01 20 1 0.29 -0.56 -0.23 -0.60 0.20 0.14 0.01 -0.02 -0.01 21 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 23 8 -0.03 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4692 1186.6668 1233.3318 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9765 0.8701 1.0109 IR Inten -- 0.6783 2.1370 7.9168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 -0.01 0.02 0.01 0.00 -0.02 -0.01 2 6 -0.05 0.03 0.05 0.02 0.00 -0.01 0.04 -0.01 0.02 3 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 4 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 5 6 0.05 0.03 -0.05 0.02 0.00 -0.01 0.04 0.01 0.02 6 6 -0.02 -0.03 0.02 -0.01 -0.02 0.01 0.00 0.02 -0.01 7 1 0.17 -0.35 -0.15 -0.18 0.40 0.16 0.08 -0.19 -0.07 8 1 -0.28 0.05 0.47 0.16 -0.02 -0.36 -0.12 -0.03 0.05 9 1 0.00 0.11 -0.04 0.02 0.00 -0.04 0.11 0.43 -0.36 10 1 0.00 0.11 0.04 0.02 0.00 -0.04 0.11 -0.43 -0.36 11 1 0.28 0.05 -0.47 0.16 0.02 -0.36 -0.12 0.03 0.05 12 1 -0.17 -0.35 0.15 -0.18 -0.40 0.16 0.08 0.19 -0.07 13 1 -0.01 0.05 0.04 -0.05 0.27 0.19 -0.06 0.22 0.21 14 1 0.01 0.05 -0.04 -0.05 -0.27 0.19 -0.06 -0.22 0.21 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 18 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 19 1 0.02 0.02 -0.01 -0.07 -0.06 0.02 -0.07 -0.04 0.02 20 1 -0.02 0.02 0.01 -0.07 0.06 0.02 -0.07 0.04 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1267.6019 1289.0115 1317.1715 Red. masses -- 7.3461 1.0896 2.0475 Frc consts -- 6.9546 1.0667 2.0929 IR Inten -- 296.2444 1.8960 7.0243 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 0.05 -0.06 -0.05 2 6 -0.04 0.01 0.04 0.02 0.00 0.01 -0.05 -0.02 0.10 3 6 0.02 0.03 -0.02 0.05 0.00 0.01 0.01 0.12 -0.08 4 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 0.01 -0.12 -0.08 5 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 -0.05 0.02 0.10 6 6 0.03 0.02 -0.01 0.00 0.00 0.01 0.05 0.06 -0.05 7 1 -0.03 0.03 -0.02 -0.02 0.03 0.00 0.09 -0.14 -0.09 8 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 0.04 -0.01 0.01 9 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 -0.05 -0.28 0.19 10 1 -0.02 0.27 0.16 -0.04 0.48 0.21 -0.05 0.28 0.19 11 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 0.04 0.01 0.01 12 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 0.09 0.14 -0.09 13 1 -0.01 0.04 -0.03 0.07 -0.43 -0.15 -0.08 0.42 0.30 14 1 -0.01 -0.04 -0.03 -0.07 -0.43 0.15 -0.08 -0.42 0.30 15 6 0.29 -0.17 -0.28 0.00 0.00 0.00 -0.02 0.02 0.04 16 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 -0.01 -0.03 -0.02 17 6 -0.13 0.08 0.10 0.00 0.00 0.01 -0.01 0.03 -0.02 18 6 0.29 0.17 -0.28 0.00 0.00 0.00 -0.02 -0.02 0.04 19 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 0.12 0.08 -0.06 20 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 0.12 -0.08 -0.06 21 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 23 8 -0.18 0.00 0.18 0.00 0.00 0.00 0.01 0.00 -0.02 43 44 45 A A A Frequencies -- 1342.3388 1369.9813 1405.9663 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3373 1.0233 2.1862 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.06 0.00 2 6 0.01 0.00 0.00 0.02 -0.01 -0.03 -0.04 -0.04 0.09 3 6 0.00 0.00 0.00 0.01 0.08 -0.06 0.03 0.05 -0.09 4 6 0.00 0.00 0.00 -0.01 0.08 0.06 -0.03 0.05 0.09 5 6 -0.01 0.00 0.00 -0.02 -0.01 0.03 0.04 -0.04 -0.09 6 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 0.01 0.06 0.00 7 1 -0.02 0.03 0.00 -0.11 0.24 0.09 0.20 -0.38 -0.15 8 1 0.00 0.00 -0.02 -0.16 -0.01 0.29 0.20 -0.05 -0.30 9 1 0.01 0.03 -0.02 -0.04 -0.30 0.18 -0.05 -0.19 0.11 10 1 -0.01 0.03 0.02 0.04 -0.30 -0.18 0.05 -0.19 -0.11 11 1 0.00 0.00 0.02 0.16 -0.01 -0.29 -0.20 -0.05 0.30 12 1 0.02 0.03 0.00 0.11 0.24 -0.09 -0.20 -0.38 0.15 13 1 0.01 -0.04 -0.01 0.06 -0.34 -0.23 0.01 -0.24 -0.14 14 1 -0.01 -0.04 0.01 -0.06 -0.34 0.23 -0.01 -0.24 0.14 15 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 0.01 20 1 -0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 -0.01 21 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2260 1479.2755 1524.0311 Red. masses -- 2.9878 1.9502 1.1304 Frc consts -- 3.6008 2.5144 1.5470 IR Inten -- 19.7041 3.0530 8.9499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 2 6 0.01 -0.06 -0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 3 6 0.01 0.07 -0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 4 6 0.01 -0.07 -0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 5 6 0.01 0.06 -0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 6 6 -0.03 -0.07 0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 7 1 0.07 -0.10 -0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 8 1 -0.03 -0.03 0.27 0.30 0.01 -0.44 -0.02 -0.01 0.03 9 1 -0.02 -0.23 0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 10 1 -0.02 0.23 0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 11 1 -0.03 0.03 0.27 0.30 -0.01 -0.44 0.02 -0.01 -0.03 12 1 0.07 0.10 -0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 13 1 -0.06 0.20 0.13 0.05 -0.15 -0.14 0.25 -0.22 0.38 14 1 -0.06 -0.20 0.13 0.05 0.15 -0.14 -0.25 -0.22 -0.38 15 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 17 6 0.05 -0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 18 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.32 -0.17 0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 20 1 -0.32 0.17 0.22 -0.07 0.03 0.06 0.00 0.00 0.00 21 8 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 -0.02 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.7037 1557.5992 1589.3761 Red. masses -- 1.8652 1.6739 3.1789 Frc consts -- 2.5918 2.3927 4.7313 IR Inten -- 8.6036 0.7884 10.4937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.03 -0.04 0.13 0.03 -0.14 0.11 0.14 2 6 0.02 -0.05 -0.02 0.02 -0.05 -0.03 0.13 -0.07 -0.15 3 6 -0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 4 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 5 6 0.02 0.05 -0.02 0.02 0.05 -0.03 -0.13 -0.07 0.15 6 6 -0.04 -0.15 0.03 -0.04 -0.13 0.03 0.14 0.11 -0.14 7 1 0.12 -0.15 -0.08 0.10 -0.13 -0.06 0.09 -0.42 -0.04 8 1 0.06 -0.05 -0.02 0.04 -0.06 -0.02 -0.13 -0.09 0.23 9 1 0.31 -0.26 -0.18 -0.32 0.15 0.25 -0.15 0.10 0.11 10 1 0.31 0.26 -0.18 -0.32 -0.15 0.25 0.15 0.10 -0.11 11 1 0.06 0.05 -0.02 0.04 0.06 -0.02 0.13 -0.09 -0.23 12 1 0.12 0.15 -0.08 0.10 0.13 -0.06 -0.09 -0.42 0.04 13 1 -0.23 0.24 -0.31 0.21 -0.13 0.42 -0.09 0.04 -0.28 14 1 -0.23 -0.24 -0.31 0.21 0.13 0.42 0.09 0.04 0.28 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 -0.08 0.01 0.00 -0.07 0.01 -0.01 0.00 0.00 17 6 0.00 0.08 0.01 0.00 0.07 0.01 0.01 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.04 0.03 -0.08 0.02 0.02 -0.06 0.02 0.01 0.00 20 1 0.04 -0.03 -0.08 0.02 -0.02 -0.06 -0.02 0.01 0.00 21 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.8493 1905.2031 3035.1856 Red. masses -- 12.7122 12.5292 1.0748 Frc consts -- 25.5467 26.7950 5.8337 IR Inten -- 555.0932 253.5967 11.6362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 5 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 9 1 0.02 0.00 -0.02 -0.01 -0.02 0.01 -0.48 -0.22 -0.45 10 1 -0.02 0.00 0.02 -0.01 0.02 0.01 0.48 -0.22 0.45 11 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 12 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 0.03 -0.01 0.03 0.02 -0.11 -0.04 0.02 14 1 -0.01 0.02 -0.03 -0.01 -0.03 0.02 0.11 -0.04 -0.02 15 6 0.23 0.50 -0.17 0.21 0.53 -0.15 0.00 0.00 0.00 16 6 -0.03 -0.05 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 17 6 0.03 -0.05 -0.03 -0.03 0.04 0.02 0.00 0.00 0.00 18 6 -0.23 0.50 0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 19 1 0.04 0.11 -0.05 0.06 0.12 -0.03 0.00 0.00 0.00 20 1 -0.04 0.11 0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 21 8 -0.13 -0.34 0.09 -0.12 -0.32 0.08 0.00 0.00 0.00 22 8 0.13 -0.34 -0.09 -0.12 0.32 0.08 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.3408 3102.1048 3115.3709 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8778 6.1817 6.2499 IR Inten -- 28.7567 3.3865 9.6693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 4 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 1 0.47 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 10 1 0.47 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 11 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.25 -0.21 14 1 -0.17 0.06 0.04 -0.62 0.25 0.21 0.60 -0.25 -0.21 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.6209 3184.7011 3195.1629 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4394 6.5043 6.5725 IR Inten -- 1.0201 7.2282 15.7561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 2 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 6 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 7 1 -0.32 -0.32 0.46 -0.24 -0.24 0.35 0.15 0.14 -0.21 8 1 -0.03 0.29 -0.03 -0.06 0.50 -0.05 -0.08 0.63 -0.06 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 0.03 0.29 0.03 -0.06 -0.50 -0.05 0.08 0.63 0.06 12 1 0.32 -0.32 -0.46 -0.24 0.24 0.35 -0.15 0.14 0.21 13 1 0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 14 1 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.6780 3266.0448 3279.1674 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6266 6.8485 6.9613 IR Inten -- 13.3797 1.4659 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.48 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 -0.48 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.05 -0.02 0.04 0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 -0.02 -0.04 0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.20 0.42 0.53 0.20 -0.42 -0.53 20 1 0.00 0.00 0.00 0.20 0.42 -0.53 0.20 0.42 -0.53 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.133122103.950492731.56518 X 1.00000 0.00000 0.00013 Y 0.00000 1.00000 0.00000 Z -0.00013 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04117 0.03171 Rotational constants (GHZ): 1.19588 0.85779 0.66070 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.1 (Joules/Mol) 113.76627 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.70 157.04 195.41 232.49 261.41 (Kelvin) 321.85 342.40 524.09 585.41 596.13 759.64 804.55 852.28 865.23 902.96 1019.63 1054.07 1070.92 1100.67 1190.13 1206.02 1206.64 1257.12 1285.01 1291.69 1310.01 1376.97 1411.68 1418.19 1472.71 1477.12 1516.73 1537.82 1546.58 1603.33 1699.87 1707.35 1774.49 1823.79 1854.60 1895.11 1931.32 1971.09 2022.87 2057.77 2128.34 2192.74 2209.53 2241.04 2286.75 2657.20 2741.16 4366.95 4391.63 4463.23 4482.32 4566.13 4582.07 4597.12 4606.49 4699.10 4717.98 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191648 Thermal correction to Enthalpy= 0.192592 Thermal correction to Gibbs Free Energy= 0.145050 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487663 Sum of electronic and thermal Enthalpies= -612.486719 Sum of electronic and thermal Free Energies= -612.534261 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.261 40.804 100.062 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.483 34.842 28.084 Vibration 1 0.596 1.976 4.691 Vibration 2 0.606 1.942 3.284 Vibration 3 0.614 1.918 2.862 Vibration 4 0.622 1.890 2.531 Vibration 5 0.630 1.865 2.311 Vibration 6 0.649 1.805 1.929 Vibration 7 0.656 1.782 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.911 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.191403D-66 -66.718051 -153.623989 Total V=0 0.471094D+17 16.673108 38.391249 Vib (Bot) 0.194402D-80 -80.711300 -185.844637 Vib (Bot) 1 0.387653D+01 0.588444 1.354941 Vib (Bot) 2 0.187679D+01 0.273416 0.629563 Vib (Bot) 3 0.149883D+01 0.175752 0.404683 Vib (Bot) 4 0.125049D+01 0.097082 0.223539 Vib (Bot) 5 0.110483D+01 0.043297 0.099694 Vib (Bot) 6 0.882866D+00 -0.054105 -0.124582 Vib (Bot) 7 0.824698D+00 -0.083705 -0.192739 Vib (Bot) 8 0.501750D+00 -0.299512 -0.689652 Vib (Bot) 9 0.435839D+00 -0.360674 -0.830482 Vib (Bot) 10 0.425619D+00 -0.370979 -0.854212 Vib (Bot) 11 0.303480D+00 -0.517870 -1.192440 Vib (Bot) 12 0.278159D+00 -0.555707 -1.279562 Vib (Bot) 13 0.254052D+00 -0.595077 -1.370216 Vib (Bot) 14 0.247953D+00 -0.605631 -1.394517 Vib (V=0) 0.478474D+03 2.679858 6.170602 Vib (V=0) 1 0.440865D+01 0.644305 1.483568 Vib (V=0) 2 0.244225D+01 0.387791 0.892921 Vib (V=0) 3 0.208003D+01 0.318069 0.732381 Vib (V=0) 4 0.184675D+01 0.266408 0.613428 Vib (V=0) 5 0.171271D+01 0.233683 0.538075 Vib (V=0) 6 0.151462D+01 0.180303 0.415164 Vib (V=0) 7 0.146443D+01 0.165669 0.381466 Vib (V=0) 8 0.120835D+01 0.082191 0.189252 Vib (V=0) 9 0.116329D+01 0.065689 0.151254 Vib (V=0) 10 0.115662D+01 0.063191 0.145503 Vib (V=0) 11 0.108489D+01 0.035387 0.081481 Vib (V=0) 12 0.107216D+01 0.030262 0.069680 Vib (V=0) 13 0.106084D+01 0.025650 0.059062 Vib (V=0) 14 0.105810D+01 0.024529 0.056479 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105423D+07 6.022934 13.868317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010287 0.000008583 -0.000004840 2 6 0.000010506 0.000000027 -0.000003736 3 6 -0.000002476 0.000008863 0.000012726 4 6 -0.000002616 -0.000009119 0.000012861 5 6 0.000010811 -0.000000025 -0.000003856 6 6 -0.000010392 -0.000008615 -0.000004758 7 1 -0.000004347 -0.000003451 0.000003604 8 1 -0.000003689 -0.000007384 -0.000003326 9 1 0.000003320 -0.000005628 -0.000008315 10 1 0.000003323 0.000005625 -0.000008276 11 1 -0.000003688 0.000007391 -0.000003241 12 1 -0.000004288 0.000003439 0.000003627 13 1 0.000017150 0.000003014 0.000001934 14 1 0.000017041 -0.000002988 0.000002034 15 6 -0.000004355 -0.000016133 0.000005161 16 6 -0.000006294 0.000018844 -0.000005018 17 6 -0.000006026 -0.000018663 -0.000004974 18 6 -0.000004410 0.000016104 0.000005047 19 1 0.000002496 0.000004310 0.000011383 20 1 0.000002412 -0.000004287 0.000011352 21 8 -0.000000921 0.000011005 -0.000005389 22 8 -0.000000993 -0.000011003 -0.000005539 23 8 -0.000002276 0.000000090 -0.000008462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018844 RMS 0.000007960 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022276 RMS 0.000006765 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02457 0.00152 0.00274 0.00494 0.01036 Eigenvalues --- 0.01331 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02285 0.02598 0.02789 0.03147 Eigenvalues --- 0.03372 0.03926 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05814 Eigenvalues --- 0.06220 0.07299 0.07360 0.08268 0.08861 Eigenvalues --- 0.09454 0.10774 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19096 0.23430 Eigenvalues --- 0.24004 0.25082 0.25556 0.26363 0.27711 Eigenvalues --- 0.28980 0.32628 0.33002 0.33403 0.34283 Eigenvalues --- 0.34286 0.34507 0.35674 0.35819 0.35943 Eigenvalues --- 0.35992 0.37648 0.37707 0.40600 0.41696 Eigenvalues --- 0.44483 0.90751 0.91716 Eigenvectors required to have negative eigenvalues: R15 R6 D75 D77 D47 1 -0.56493 -0.56493 0.14566 -0.14566 -0.13617 D1 D38 D11 D48 D4 1 0.13617 0.12924 -0.12923 -0.12454 0.12454 Angle between quadratic step and forces= 47.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024646 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62939 -0.00002 0.00000 -0.00001 -0.00001 2.62938 R2 2.65213 -0.00001 0.00000 0.00000 0.00000 2.65213 R3 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05545 R4 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R5 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05500 R6 4.32867 0.00001 0.00000 -0.00012 -0.00012 4.32855 R7 2.94490 0.00000 0.00000 0.00002 0.00002 2.94492 R8 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R9 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06646 R10 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R11 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R12 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06646 R13 2.62940 -0.00002 0.00000 -0.00002 -0.00002 2.62938 R14 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05500 R15 4.32863 0.00001 0.00000 -0.00008 -0.00008 4.32855 R16 2.05547 -0.00001 0.00000 -0.00002 -0.00002 2.05545 R17 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R18 2.27174 -0.00001 0.00000 -0.00002 -0.00002 2.27172 R19 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R20 2.64170 -0.00001 0.00000 -0.00004 -0.00004 2.64165 R21 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R22 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R23 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R24 2.27174 -0.00001 0.00000 -0.00002 -0.00002 2.27172 R25 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A3 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A4 2.08273 0.00000 0.00000 -0.00003 -0.00003 2.08270 A5 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A6 1.65446 -0.00002 0.00000 -0.00008 -0.00008 1.65437 A7 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A8 1.73055 0.00002 0.00000 0.00017 0.00017 1.73072 A9 1.71679 0.00000 0.00000 -0.00009 -0.00009 1.71669 A10 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A11 1.85778 0.00000 0.00000 -0.00004 -0.00004 1.85773 A12 1.93404 0.00000 0.00000 0.00004 0.00004 1.93408 A13 1.90624 0.00000 0.00000 -0.00006 -0.00006 1.90618 A14 1.94922 0.00000 0.00000 0.00003 0.00003 1.94925 A15 1.83983 0.00000 0.00000 0.00004 0.00004 1.83987 A16 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A17 1.90624 0.00000 0.00000 -0.00006 -0.00006 1.90618 A18 1.94922 0.00000 0.00000 0.00003 0.00003 1.94925 A19 1.85777 0.00000 0.00000 -0.00004 -0.00004 1.85773 A20 1.93404 0.00000 0.00000 0.00004 0.00004 1.93408 A21 1.83983 0.00000 0.00000 0.00004 0.00004 1.83987 A22 2.08272 0.00000 0.00000 -0.00002 -0.00002 2.08270 A23 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A24 1.73057 0.00002 0.00000 0.00015 0.00015 1.73072 A25 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A26 1.65446 -0.00002 0.00000 -0.00009 -0.00009 1.65437 A27 1.71678 0.00000 0.00000 -0.00009 -0.00009 1.71669 A28 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06954 A29 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A30 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A31 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A32 1.88595 0.00000 0.00000 -0.00002 -0.00002 1.88594 A33 2.12039 0.00000 0.00000 0.00001 0.00001 2.12041 A34 1.73276 0.00001 0.00000 0.00026 0.00026 1.73302 A35 1.86686 0.00000 0.00000 0.00000 0.00000 1.86687 A36 1.58878 -0.00001 0.00000 -0.00022 -0.00022 1.58856 A37 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A38 2.08131 -0.00001 0.00000 -0.00002 -0.00002 2.08129 A39 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A40 1.86686 0.00000 0.00000 0.00001 0.00001 1.86687 A41 1.73277 0.00002 0.00000 0.00026 0.00026 1.73302 A42 1.58876 -0.00001 0.00000 -0.00021 -0.00021 1.58856 A43 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A44 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A45 2.08131 -0.00001 0.00000 -0.00002 -0.00002 2.08129 A46 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A47 1.88595 0.00000 0.00000 -0.00002 -0.00002 1.88594 A48 2.12039 0.00000 0.00000 0.00002 0.00002 2.12041 A49 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 D1 0.62111 0.00001 0.00000 0.00009 0.00009 0.62120 D2 -2.97019 0.00000 0.00000 0.00010 0.00010 -2.97008 D3 -1.18200 -0.00001 0.00000 -0.00005 -0.00005 -1.18205 D4 -2.77290 0.00001 0.00000 0.00008 0.00008 -2.77282 D5 -0.08102 0.00000 0.00000 0.00010 0.00010 -0.08092 D6 1.70718 -0.00001 0.00000 -0.00006 -0.00006 1.70712 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.89054 0.00000 0.00000 -0.00001 -0.00001 2.89053 D9 -2.89053 0.00000 0.00000 0.00000 0.00000 -2.89053 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.58784 0.00000 0.00000 -0.00008 -0.00008 -0.58792 D12 1.50286 0.00000 0.00000 -0.00018 -0.00018 1.50268 D13 -2.78854 0.00000 0.00000 -0.00013 -0.00013 -2.78868 D14 2.98802 0.00000 0.00000 -0.00009 -0.00009 2.98793 D15 -1.20446 0.00000 0.00000 -0.00020 -0.00020 -1.20466 D16 0.78732 0.00000 0.00000 -0.00015 -0.00015 0.78717 D17 1.17170 -0.00001 0.00000 -0.00008 -0.00008 1.17162 D18 -3.02078 -0.00001 0.00000 -0.00019 -0.00019 -3.02097 D19 -1.02900 -0.00001 0.00000 -0.00014 -0.00014 -1.02914 D20 1.01522 0.00000 0.00000 0.00006 0.00006 1.01528 D21 2.95926 0.00001 0.00000 0.00017 0.00017 2.95943 D22 -1.23170 0.00000 0.00000 0.00014 0.00014 -1.23156 D23 -1.09243 0.00001 0.00000 0.00007 0.00007 -1.09235 D24 0.85161 0.00001 0.00000 0.00019 0.00019 0.85180 D25 2.94384 0.00001 0.00000 0.00016 0.00016 2.94400 D26 3.12584 0.00000 0.00000 0.00004 0.00004 3.12588 D27 -1.21330 0.00000 0.00000 0.00015 0.00015 -1.21315 D28 0.87893 0.00000 0.00000 0.00012 0.00012 0.87905 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06256 0.00000 0.00000 -0.00010 -0.00010 2.06246 D31 -2.19254 0.00000 0.00000 -0.00006 -0.00006 -2.19260 D32 -2.06256 0.00000 0.00000 0.00010 0.00010 -2.06246 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.02809 0.00000 0.00000 0.00004 0.00004 2.02813 D35 2.19253 0.00000 0.00000 0.00006 0.00006 2.19260 D36 -2.02810 0.00000 0.00000 -0.00003 -0.00003 -2.02813 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.58784 0.00000 0.00000 0.00008 0.00008 0.58792 D39 -2.98803 0.00000 0.00000 0.00011 0.00011 -2.98793 D40 -1.17171 0.00001 0.00000 0.00009 0.00009 -1.17162 D41 -1.50286 0.00000 0.00000 0.00018 0.00018 -1.50268 D42 1.20445 0.00000 0.00000 0.00021 0.00021 1.20466 D43 3.02077 0.00001 0.00000 0.00020 0.00020 3.02097 D44 2.78854 0.00000 0.00000 0.00013 0.00013 2.78868 D45 -0.78733 0.00000 0.00000 0.00016 0.00016 -0.78717 D46 1.02899 0.00001 0.00000 0.00015 0.00015 1.02915 D47 -0.62112 -0.00001 0.00000 -0.00008 -0.00008 -0.62120 D48 2.77290 -0.00001 0.00000 -0.00008 -0.00008 2.77282 D49 2.97019 0.00000 0.00000 -0.00011 -0.00011 2.97008 D50 0.08103 0.00000 0.00000 -0.00011 -0.00011 0.08092 D51 1.18201 0.00001 0.00000 0.00004 0.00004 1.18205 D52 -1.70716 0.00001 0.00000 0.00004 0.00004 -1.70711 D53 -0.85165 -0.00001 0.00000 -0.00016 -0.00016 -0.85180 D54 1.09239 0.00000 0.00000 -0.00004 -0.00004 1.09235 D55 -2.94387 -0.00001 0.00000 -0.00013 -0.00013 -2.94400 D56 -2.95929 -0.00001 0.00000 -0.00014 -0.00014 -2.95943 D57 -1.01525 0.00000 0.00000 -0.00002 -0.00002 -1.01528 D58 1.23167 0.00000 0.00000 -0.00011 -0.00011 1.23156 D59 1.21327 0.00000 0.00000 -0.00012 -0.00012 1.21315 D60 -3.12588 0.00000 0.00000 0.00000 0.00000 -3.12588 D61 -0.87896 0.00000 0.00000 -0.00009 -0.00009 -0.87905 D62 -1.25478 0.00000 0.00000 -0.00001 -0.00001 -1.25479 D63 3.08884 -0.00001 0.00000 -0.00012 -0.00012 3.08872 D64 0.42864 0.00000 0.00000 -0.00012 -0.00012 0.42852 D65 1.86510 0.00001 0.00000 0.00013 0.00013 1.86523 D66 -0.07447 0.00000 0.00000 0.00002 0.00002 -0.07445 D67 -2.73466 0.00000 0.00000 0.00002 0.00002 -2.73464 D68 0.12234 0.00000 0.00000 -0.00001 -0.00001 0.12233 D69 -3.03863 0.00000 0.00000 0.00011 0.00011 -3.03851 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 -1.84573 -0.00002 0.00000 -0.00031 -0.00031 -1.84605 D72 1.82153 -0.00001 0.00000 -0.00029 -0.00029 1.82124 D73 1.84576 0.00002 0.00000 0.00028 0.00028 1.84605 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.61591 0.00001 0.00000 0.00001 0.00001 -2.61590 D76 -1.82152 0.00001 0.00000 0.00028 0.00028 -1.82124 D77 2.61592 -0.00001 0.00000 -0.00002 -0.00002 2.61590 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 1.25476 0.00000 0.00000 0.00003 0.00003 1.25479 D80 -1.86512 -0.00001 0.00000 -0.00011 -0.00011 -1.86523 D81 -3.08886 0.00001 0.00000 0.00014 0.00014 -3.08872 D82 0.07445 0.00000 0.00000 0.00001 0.00001 0.07445 D83 -0.42865 0.00000 0.00000 0.00013 0.00013 -0.42852 D84 2.73466 0.00000 0.00000 -0.00001 -0.00001 2.73464 D85 -0.12234 0.00000 0.00000 0.00000 0.00000 -0.12233 D86 3.03863 0.00000 0.00000 -0.00012 -0.00012 3.03851 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000903 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-3.639557D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5584 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0979 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0935 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0979 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0935 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0875 -DE/DX = 0.0 ! ! R15 R(5,16) 2.2906 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4794 -DE/DX = 0.0 ! ! R18 R(15,21) 1.2022 -DE/DX = 0.0 ! ! R19 R(15,23) 1.4002 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3979 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0801 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0801 -DE/DX = 0.0 ! ! R24 R(18,22) 1.2022 -DE/DX = 0.0 ! ! R25 R(18,23) 1.4002 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5762 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1769 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6479 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3314 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6423 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.7934 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.11 -DE/DX = 0.0 ! ! A8 A(3,2,17) 99.1533 -DE/DX = 0.0 ! ! A9 A(8,2,17) 98.3647 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8485 -DE/DX = 0.0 ! ! A11 A(2,3,9) 106.4427 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.8124 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.2193 -DE/DX = 0.0 ! ! A14 A(4,3,14) 111.6823 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.4145 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8486 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.2193 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.6822 -DE/DX = 0.0 ! ! A19 A(5,4,10) 106.4425 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.8126 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.4144 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.3312 -DE/DX = 0.0 ! ! A23 A(4,5,11) 116.11 -DE/DX = 0.0 ! ! A24 A(4,5,16) 99.1542 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.6423 -DE/DX = 0.0 ! ! A26 A(6,5,16) 94.7935 -DE/DX = 0.0 ! ! A27 A(11,5,16) 98.3644 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5762 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.6479 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1769 -DE/DX = 0.0 ! ! A31 A(16,15,21) 130.4418 -DE/DX = 0.0 ! ! A32 A(16,15,23) 108.0572 -DE/DX = 0.0 ! ! A33 A(21,15,23) 121.4896 -DE/DX = 0.0 ! ! A34 A(5,16,15) 99.2797 -DE/DX = 0.0 ! ! A35 A(5,16,17) 106.9635 -DE/DX = 0.0 ! ! A36 A(5,16,19) 91.0305 -DE/DX = 0.0 ! ! A37 A(15,16,17) 107.287 -DE/DX = 0.0 ! ! A38 A(15,16,19) 119.2501 -DE/DX = 0.0 ! ! A39 A(17,16,19) 126.3846 -DE/DX = 0.0 ! ! A40 A(2,17,16) 106.9632 -DE/DX = 0.0 ! ! A41 A(2,17,18) 99.2802 -DE/DX = 0.0 ! ! A42 A(2,17,20) 91.0295 -DE/DX = 0.0 ! ! A43 A(16,17,18) 107.2871 -DE/DX = 0.0 ! ! A44 A(16,17,20) 126.3848 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.2504 -DE/DX = 0.0 ! ! A46 A(17,18,22) 130.4419 -DE/DX = 0.0 ! ! A47 A(17,18,23) 108.0572 -DE/DX = 0.0 ! ! A48 A(22,18,23) 121.4895 -DE/DX = 0.0 ! ! A49 A(15,23,18) 108.8148 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.5871 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.1791 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -67.7234 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -158.8756 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -4.6418 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 97.8139 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.6156 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.6153 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.6808 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 86.1077 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -159.7717 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 171.2011 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -69.0105 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 45.1102 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 67.1334 -DE/DX = 0.0 ! ! D18 D(17,2,3,9) -173.0781 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -58.9575 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 58.1677 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 169.553 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -70.571 -DE/DX = 0.0 ! ! D23 D(3,2,17,16) -62.5915 -DE/DX = 0.0 ! ! D24 D(3,2,17,18) 48.7938 -DE/DX = 0.0 ! ! D25 D(3,2,17,20) 168.6698 -DE/DX = 0.0 ! ! D26 D(8,2,17,16) 179.0975 -DE/DX = 0.0 ! ! D27 D(8,2,17,18) -69.5172 -DE/DX = 0.0 ! ! D28 D(8,2,17,20) 50.3588 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 118.1757 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -125.6231 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -118.1758 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0001 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.2011 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 125.6229 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.2014 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0002 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 33.6809 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -171.2017 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -67.134 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -86.1076 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 69.0099 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 173.0776 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 159.7718 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -45.1107 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 58.957 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -35.5875 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 158.8755 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 170.1795 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 4.6425 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 67.724 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -97.813 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) -48.7958 -DE/DX = 0.0 ! ! D54 D(4,5,16,17) 62.5894 -DE/DX = 0.0 ! ! D55 D(4,5,16,19) -168.6716 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -169.555 -DE/DX = 0.0 ! ! D57 D(6,5,16,17) -58.1698 -DE/DX = 0.0 ! ! D58 D(6,5,16,19) 70.5692 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) 69.5154 -DE/DX = 0.0 ! ! D60 D(11,5,16,17) -179.0995 -DE/DX = 0.0 ! ! D61 D(11,5,16,19) -50.3605 -DE/DX = 0.0 ! ! D62 D(21,15,16,5) -71.8937 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) 176.9775 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) 24.5595 -DE/DX = 0.0 ! ! D65 D(23,15,16,5) 106.8623 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -4.2666 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -156.6845 -DE/DX = 0.0 ! ! D68 D(16,15,23,18) 7.0098 -DE/DX = 0.0 ! ! D69 D(21,15,23,18) -174.1005 -DE/DX = 0.0 ! ! D70 D(5,16,17,2) 0.0011 -DE/DX = 0.0 ! ! D71 D(5,16,17,18) -105.7527 -DE/DX = 0.0 ! ! D72 D(5,16,17,20) 104.366 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 105.7545 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0007 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -149.8807 -DE/DX = 0.0 ! ! D76 D(19,16,17,2) -104.3652 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 149.881 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) -0.0003 -DE/DX = 0.0 ! ! D79 D(2,17,18,22) 71.8925 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) -106.8634 -DE/DX = 0.0 ! ! D81 D(16,17,18,22) -176.9786 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) 4.2654 -DE/DX = 0.0 ! ! D83 D(20,17,18,22) -24.5598 -DE/DX = 0.0 ! ! D84 D(20,17,18,23) 156.6843 -DE/DX = 0.0 ! ! D85 D(17,18,23,15) -7.0094 -DE/DX = 0.0 ! ! D86 D(22,18,23,15) 174.1009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RB3LYP|6-31G(d)|C10H10O3|KK2311|03 -Dec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||KK_exo_DFT||0,1|C,2.3309158788,0.7012847015,-0.6576223659 |C,1.3907794317,1.367116838,0.1226653315|C,0.9848602519,0.7793116936,1 .4581488735|C,0.9846016702,-0.7790629223,1.4583977284|C,1.3903259498,- 1.3674329349,0.1231025127|C,2.3306859442,-0.7021612939,-0.6573960565|H ,2.8856175248,1.239126582,-1.423223996|H,1.2673266671,2.4422396527,0.0 155946158|H,1.7169909905,1.1407330784,2.1922015648|H,1.7166137311,-1.1 404924011,2.1925645023|H,1.2665256634,-2.4425506386,0.016382055|H,2.88 52112335,-1.2404320389,-1.4228239223|H,0.0221189278,-1.1828679609,1.78 45811076|H,0.0225112639,1.1835416328,1.784199636|C,-1.4989174161,-1.13 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9,0.00000846|||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 16 minutes 1.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:16:32 2013.