Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5260. 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\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_AM1 _2.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity ----------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4247 1.13794 -0.23722 O -2.07429 -0.00243 0.27772 C -1.4221 -1.14083 -0.23889 C -0.29778 -0.69941 -1.1098 C -0.2987 0.70031 -1.10859 H 0.0855 1.35576 -1.89321 H 0.09108 -1.35376 -1.89285 O -1.87823 -2.22162 0.09696 O -1.8833 2.21738 0.09943 C 0.95928 0.76104 1.43852 C 0.96447 -0.76062 1.43935 C 1.3868 -1.3581 0.14252 C 2.29846 -0.69998 -0.66521 C 2.29518 0.70632 -0.66516 C 1.37898 1.36009 0.14137 H -0.0553 1.1431 1.73509 H 1.6858 -1.12643 2.22352 H 1.22156 -2.44296 0.0385 H 2.89154 -1.24621 -1.41289 H 2.88633 1.25544 -1.41224 H 1.21077 2.44469 0.03854 H 1.67683 1.13265 2.22336 H -0.04689 -1.14938 1.73808 Add virtual bond connecting atoms C12 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C15 and C5 Dist= 4.15D+00. The following ModRedundant input section has been read: B 4 12 D B 5 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4098 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4895 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2202 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.41 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4891 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2202 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3997 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.092 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.2 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0922 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.1937 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5217 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.4892 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.124 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.1265 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.489 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.1265 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.1239 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3844 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.1023 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4063 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0996 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3847 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0996 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.1024 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.9251 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.2074 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.8656 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.8252 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 108.916 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.1907 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.8915 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.1833 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.7042 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 99.002 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 126.8738 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 107.4223 calculate D2E/DX2 analytically ! ! A13 A(7,4,12) 87.4844 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.1462 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 120.6547 calculate D2E/DX2 analytically ! ! A16 A(1,5,15) 98.9997 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 126.8182 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 107.5027 calculate D2E/DX2 analytically ! ! A19 A(6,5,15) 87.697 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 113.6895 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 110.051 calculate D2E/DX2 analytically ! ! A22 A(11,10,22) 109.1072 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 110.3349 calculate D2E/DX2 analytically ! ! A24 A(15,10,22) 107.1363 calculate D2E/DX2 analytically ! ! A25 A(16,10,22) 106.2023 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 113.6879 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 109.1035 calculate D2E/DX2 analytically ! ! A28 A(10,11,23) 110.0574 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 107.1189 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 110.3607 calculate D2E/DX2 analytically ! ! A31 A(17,11,23) 106.1911 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 99.1169 calculate D2E/DX2 analytically ! ! A33 A(4,12,13) 91.7071 calculate D2E/DX2 analytically ! ! A34 A(4,12,18) 97.2481 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 120.2764 calculate D2E/DX2 analytically ! ! A36 A(11,12,18) 115.7588 calculate D2E/DX2 analytically ! ! A37 A(13,12,18) 120.7641 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 118.2819 calculate D2E/DX2 analytically ! ! A39 A(12,13,19) 121.0469 calculate D2E/DX2 analytically ! ! A40 A(14,13,19) 119.8698 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 118.2751 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 119.8751 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 121.042 calculate D2E/DX2 analytically ! ! A44 A(5,15,10) 99.1951 calculate D2E/DX2 analytically ! ! A45 A(5,15,14) 91.8416 calculate D2E/DX2 analytically ! ! A46 A(5,15,21) 97.2425 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 120.2596 calculate D2E/DX2 analytically ! ! A48 A(10,15,21) 115.7239 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 120.7412 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.6637 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 178.91 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.4332 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 156.2005 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,15) -111.1299 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -179.0272 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) -23.2599 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,15) 69.4097 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.6408 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -178.9427 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.371 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) -156.4538 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 111.1164 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 179.1015 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) 23.0187 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,12) -69.411 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0367 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -153.8653 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,15) 105.5647 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,1) 154.1302 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,6) 0.3016 calculate D2E/DX2 analytically ! ! D22 D(7,4,5,15) -100.2684 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,1) -105.6233 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,6) 100.5482 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,15) -0.0218 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,11) -49.806 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,13) -170.8456 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,18) 67.846 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,11) 61.4914 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,13) -59.5483 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,18) 179.1434 calculate D2E/DX2 analytically ! ! D32 D(7,4,12,11) -170.5039 calculate D2E/DX2 analytically ! ! D33 D(7,4,12,13) 68.4564 calculate D2E/DX2 analytically ! ! D34 D(7,4,12,18) -52.8519 calculate D2E/DX2 analytically ! ! D35 D(1,5,15,10) 49.7915 calculate D2E/DX2 analytically ! ! D36 D(1,5,15,14) 170.8523 calculate D2E/DX2 analytically ! ! D37 D(1,5,15,21) -67.8407 calculate D2E/DX2 analytically ! ! D38 D(4,5,15,10) -61.4881 calculate D2E/DX2 analytically ! ! D39 D(4,5,15,14) 59.5727 calculate D2E/DX2 analytically ! ! D40 D(4,5,15,21) -179.1203 calculate D2E/DX2 analytically ! ! D41 D(6,5,15,10) 170.4731 calculate D2E/DX2 analytically ! ! D42 D(6,5,15,14) -68.4661 calculate D2E/DX2 analytically ! ! D43 D(6,5,15,21) 52.8409 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) -0.0624 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) 119.4176 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,23) -124.4402 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,12) 124.2776 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,17) -116.2424 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,23) -0.1002 calculate D2E/DX2 analytically ! ! D50 D(22,10,11,12) -119.5682 calculate D2E/DX2 analytically ! ! D51 D(22,10,11,17) -0.0882 calculate D2E/DX2 analytically ! ! D52 D(22,10,11,23) 116.054 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,5) 66.3903 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,14) -31.2023 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,21) 169.0846 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,5) -57.7964 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,14) -155.3891 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,21) 44.8979 calculate D2E/DX2 analytically ! ! D59 D(22,10,15,5) -172.9894 calculate D2E/DX2 analytically ! ! D60 D(22,10,15,14) 89.4179 calculate D2E/DX2 analytically ! ! D61 D(22,10,15,21) -70.2952 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,4) -66.1236 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 31.2664 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,18) -168.7923 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,4) 173.2739 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,13) -89.3361 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,18) 70.6051 calculate D2E/DX2 analytically ! ! D68 D(23,11,12,4) 58.0905 calculate D2E/DX2 analytically ! ! D69 D(23,11,12,13) 155.4806 calculate D2E/DX2 analytically ! ! D70 D(23,11,12,18) -44.5782 calculate D2E/DX2 analytically ! ! D71 D(4,12,13,14) 69.0118 calculate D2E/DX2 analytically ! ! D72 D(4,12,13,19) -100.7212 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,14) -32.581 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,19) 157.6859 calculate D2E/DX2 analytically ! ! D75 D(18,12,13,14) 168.4878 calculate D2E/DX2 analytically ! ! D76 D(18,12,13,19) -1.2453 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) -0.0902 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,20) -169.9076 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,15) 169.7674 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,20) -0.0499 calculate D2E/DX2 analytically ! ! D81 D(13,14,15,5) -69.0853 calculate D2E/DX2 analytically ! ! D82 D(13,14,15,10) 32.6773 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,21) -168.6335 calculate D2E/DX2 analytically ! ! D84 D(20,14,15,5) 100.608 calculate D2E/DX2 analytically ! ! D85 D(20,14,15,10) -157.6294 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,21) 1.0598 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424696 1.137941 -0.237224 2 8 0 -2.074287 -0.002430 0.277720 3 6 0 -1.422104 -1.140830 -0.238893 4 6 0 -0.297782 -0.699412 -1.109805 5 6 0 -0.298701 0.700310 -1.108592 6 1 0 0.085503 1.355762 -1.893212 7 1 0 0.091079 -1.353763 -1.892855 8 8 0 -1.878231 -2.221619 0.096958 9 8 0 -1.883302 2.217376 0.099433 10 6 0 0.959276 0.761039 1.438522 11 6 0 0.964470 -0.760625 1.439345 12 6 0 1.386802 -1.358097 0.142517 13 6 0 2.298460 -0.699984 -0.665213 14 6 0 2.295185 0.706317 -0.665162 15 6 0 1.378979 1.360088 0.141374 16 1 0 -0.055302 1.143095 1.735089 17 1 0 1.685799 -1.126426 2.223525 18 1 0 1.221564 -2.442957 0.038497 19 1 0 2.891542 -1.246213 -1.412888 20 1 0 2.886330 1.255443 -1.412235 21 1 0 1.210775 2.444689 0.038545 22 1 0 1.676832 1.132652 2.223355 23 1 0 -0.046887 -1.149381 1.738081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409817 0.000000 3 C 2.278773 1.410030 0.000000 4 C 2.325338 2.359444 1.489106 0.000000 5 C 1.489519 2.359747 2.325555 1.399723 0.000000 6 H 2.251764 3.349973 3.353001 2.232571 1.092180 7 H 3.353696 3.350567 2.251811 1.092042 2.232983 8 O 3.406467 2.235153 1.220226 2.504238 3.533544 9 O 1.220179 2.235129 3.406569 3.533240 2.504351 10 C 2.938282 3.336593 3.478763 3.194852 2.841475 11 C 3.481889 3.340400 2.942239 2.845205 3.197173 12 C 3.778748 3.719577 2.842997 2.200000 2.939938 13 C 4.174091 4.527319 3.770767 2.634033 2.983731 14 C 3.769210 4.525884 4.172756 2.982827 2.631522 15 C 2.837830 3.714848 3.774289 2.935731 2.193703 16 H 2.401101 2.740885 3.313769 3.398094 2.888221 17 H 4.567036 4.380385 3.965195 3.902309 4.286981 18 H 4.461115 4.108045 2.959977 2.582046 3.675207 19 H 5.069150 5.391159 4.471790 3.250021 3.749560 20 H 4.469833 5.389426 5.067688 3.748532 3.247276 21 H 2.954546 4.103319 4.457013 3.671487 2.576295 22 H 3.959034 4.375477 4.564514 4.285500 3.897630 23 H 3.321450 2.749273 2.408261 2.894110 3.404161 6 7 8 9 10 6 H 0.000000 7 H 2.709530 0.000000 8 O 4.540339 2.930991 0.000000 9 O 2.930735 4.540972 4.438998 0.000000 10 C 3.495371 4.040324 4.329837 3.463283 0.000000 11 C 4.044454 3.495451 3.466621 4.332858 1.521673 12 C 3.633539 2.412811 3.377601 4.845560 2.520544 13 C 3.260560 2.609034 4.510103 5.155852 2.890277 14 C 2.610092 3.257183 5.154710 4.508620 2.492615 15 C 2.410941 3.627914 4.841489 3.373304 1.489162 16 H 3.637254 4.406552 4.162673 2.677878 1.123961 17 H 5.066529 4.420339 4.292324 5.332097 2.169467 18 H 4.410487 2.488867 3.108238 5.600233 3.506345 19 H 3.856791 2.843330 5.097233 6.089556 3.986633 20 H 2.843596 3.853879 6.088405 5.095081 3.476318 21 H 2.486701 4.405934 5.596409 3.103013 2.204056 22 H 4.419075 5.063601 5.330213 4.285117 1.126475 23 H 4.413564 3.639299 2.682685 4.170448 2.179863 11 12 13 14 15 11 C 0.000000 12 C 1.488993 0.000000 13 C 2.492463 1.384435 0.000000 14 C 2.889926 2.395686 1.406305 0.000000 15 C 2.520708 2.718196 2.395814 1.384683 0.000000 16 H 2.179805 3.297258 3.833873 3.387737 2.155035 17 H 1.126527 2.115103 2.983624 3.474882 3.257643 18 H 2.204249 1.102291 2.166302 3.400842 3.807691 19 H 3.476296 2.167036 1.099604 2.174192 3.390631 20 H 3.986175 3.390639 2.174242 1.099596 2.167201 21 H 3.506700 3.808277 3.401074 2.166352 1.102373 22 H 2.169477 3.258502 3.476896 2.984569 2.115441 23 H 1.123929 2.155191 3.387983 3.834643 3.298485 16 17 18 19 20 16 H 0.000000 17 H 2.901849 0.000000 18 H 4.167563 2.592897 0.000000 19 H 4.929750 3.832970 2.515460 0.000000 20 H 4.309463 4.509249 4.307463 2.501661 0.000000 21 H 2.485027 4.213389 4.887658 4.307481 2.515264 22 H 1.799667 2.259095 4.214956 4.511849 3.833469 23 H 2.292494 1.799551 2.484128 4.309564 4.930663 21 22 23 21 H 0.000000 22 H 2.590762 0.000000 23 H 4.169829 2.900754 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424696 -1.137941 -0.237224 2 8 0 2.074287 0.002430 0.277720 3 6 0 1.422104 1.140830 -0.238893 4 6 0 0.297782 0.699412 -1.109805 5 6 0 0.298701 -0.700310 -1.108592 6 1 0 -0.085503 -1.355762 -1.893212 7 1 0 -0.091079 1.353763 -1.892855 8 8 0 1.878231 2.221619 0.096958 9 8 0 1.883302 -2.217376 0.099433 10 6 0 -0.959276 -0.761039 1.438522 11 6 0 -0.964470 0.760625 1.439345 12 6 0 -1.386802 1.358097 0.142517 13 6 0 -2.298460 0.699984 -0.665213 14 6 0 -2.295185 -0.706317 -0.665162 15 6 0 -1.378979 -1.360088 0.141374 16 1 0 0.055302 -1.143095 1.735089 17 1 0 -1.685799 1.126426 2.223525 18 1 0 -1.221564 2.442957 0.038497 19 1 0 -2.891542 1.246213 -1.412888 20 1 0 -2.886330 -1.255443 -1.412235 21 1 0 -1.210775 -2.444689 0.038545 22 1 0 -1.676832 -1.132652 2.223355 23 1 0 0.046887 1.149381 1.738081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171806 0.8823978 0.6766069 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6356713766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.508780087236E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.73D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.35D-04 Max=6.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=7.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.39D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.59D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.89D-08 Max=9.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.42D-08 Max=1.75D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55717 -1.45647 -1.44621 -1.37108 -1.23626 Alpha occ. eigenvalues -- -1.18847 -1.18270 -0.97227 -0.89395 -0.86675 Alpha occ. eigenvalues -- -0.83314 -0.81323 -0.68094 -0.66453 -0.65469 Alpha occ. eigenvalues -- -0.64509 -0.63311 -0.59198 -0.58304 -0.57113 Alpha occ. eigenvalues -- -0.55597 -0.55010 -0.54496 -0.53051 -0.52140 Alpha occ. eigenvalues -- -0.47903 -0.46862 -0.45627 -0.45534 -0.44460 Alpha occ. eigenvalues -- -0.43396 -0.42674 -0.36863 -0.34155 Alpha virt. eigenvalues -- -0.04177 -0.01930 0.03511 0.05111 0.06241 Alpha virt. eigenvalues -- 0.06535 0.09062 0.10397 0.11625 0.11946 Alpha virt. eigenvalues -- 0.12440 0.12882 0.13424 0.13838 0.14281 Alpha virt. eigenvalues -- 0.14565 0.14888 0.15355 0.15646 0.15922 Alpha virt. eigenvalues -- 0.15940 0.16520 0.17790 0.18295 0.19245 Alpha virt. eigenvalues -- 0.19398 0.22482 0.22823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677012 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264034 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.676787 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.199946 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.197603 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826461 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826245 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.260558 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.260480 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149944 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150002 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.092869 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.149032 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148218 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.093672 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.893791 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897024 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861925 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860841 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860873 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861972 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897024 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.893684 Mulliken charges: 1 1 C 0.322988 2 O -0.264034 3 C 0.323213 4 C -0.199946 5 C -0.197603 6 H 0.173539 7 H 0.173755 8 O -0.260558 9 O -0.260480 10 C -0.149944 11 C -0.150002 12 C -0.092869 13 C -0.149032 14 C -0.148218 15 C -0.093672 16 H 0.106209 17 H 0.102976 18 H 0.138075 19 H 0.139159 20 H 0.139127 21 H 0.138028 22 H 0.102976 23 H 0.106316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322988 2 O -0.264034 3 C 0.323213 4 C -0.026191 5 C -0.024064 8 O -0.260558 9 O -0.260480 10 C 0.059241 11 C 0.059290 12 C 0.045205 13 C -0.009873 14 C -0.009091 15 C 0.044356 APT charges: 1 1 C 0.322988 2 O -0.264034 3 C 0.323213 4 C -0.199946 5 C -0.197603 6 H 0.173539 7 H 0.173755 8 O -0.260558 9 O -0.260480 10 C -0.149944 11 C -0.150002 12 C -0.092869 13 C -0.149032 14 C -0.148218 15 C -0.093672 16 H 0.106209 17 H 0.102976 18 H 0.138075 19 H 0.139159 20 H 0.139127 21 H 0.138028 22 H 0.102976 23 H 0.106316 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.322988 2 O -0.264034 3 C 0.323213 4 C -0.026191 5 C -0.024064 8 O -0.260558 9 O -0.260480 10 C 0.059241 11 C 0.059290 12 C 0.045205 13 C -0.009873 14 C -0.009091 15 C 0.044356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0708 Y= -0.0092 Z= -1.8460 Tot= 5.3964 N-N= 4.706356713766D+02 E-N=-8.433767847282D+02 KE=-4.715648470791D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.748 0.029 118.810 11.419 0.030 51.542 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 0.000016726 0.000006811 -0.000071170 2 8 0.000046308 -0.000013465 0.000000259 3 6 0.000061955 -0.000047748 0.000037069 4 6 -0.006499346 0.002507833 -0.004794880 5 6 -0.006871234 -0.002685601 -0.005053877 6 1 0.000036003 0.000021305 0.000022131 7 1 -0.000013882 -0.000006462 -0.000007505 8 8 -0.000004000 0.000077022 -0.000028695 9 8 -0.000045313 0.000015919 -0.000003727 10 6 0.000036840 0.000090162 -0.000014540 11 6 0.000048203 -0.000102319 -0.000001975 12 6 0.006456349 -0.002499441 0.004850391 13 6 0.000021087 0.000013985 -0.000014248 14 6 0.000021387 -0.000018145 -0.000028643 15 6 0.006749369 0.002645229 0.005068324 16 1 0.000020889 -0.000014588 0.000079073 17 1 -0.000018720 0.000014687 -0.000006261 18 1 -0.000001784 -0.000005365 0.000007593 19 1 0.000000531 -0.000004757 0.000002047 20 1 0.000000875 0.000004515 0.000001208 21 1 -0.000008770 0.000002579 0.000000422 22 1 -0.000013519 -0.000017062 -0.000009512 23 1 -0.000039955 0.000014906 -0.000033486 ------------------------------------------------------------------- Cartesian Forces: Max 0.006871234 RMS 0.002089482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008650198 RMS 0.000959646 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 --- -0.04936 0.00195 0.00390 0.00817 0.00950 Eigenvalues --- 0.01143 0.01236 0.01266 0.01763 0.01803 Eigenvalues --- 0.02254 0.02499 0.02713 0.03277 0.03339 Eigenvalues --- 0.03396 0.03487 0.03500 0.03759 0.03817 Eigenvalues --- 0.03890 0.04473 0.05024 0.05059 0.06501 Eigenvalues --- 0.06632 0.07198 0.07754 0.08024 0.08472 Eigenvalues --- 0.09289 0.11073 0.11085 0.11526 0.12301 Eigenvalues --- 0.13291 0.14272 0.16772 0.17236 0.26019 Eigenvalues --- 0.30824 0.31396 0.31606 0.32179 0.33521 Eigenvalues --- 0.34361 0.35259 0.35306 0.35664 0.36337 Eigenvalues --- 0.37311 0.38071 0.38706 0.39623 0.40769 Eigenvalues --- 0.40901 0.43621 0.50252 0.55401 0.61893 Eigenvalues --- 0.68226 1.17619 1.18575 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 R7 1 -0.55140 -0.54766 0.15340 -0.15312 0.12906 D82 D73 D7 D15 D4 1 0.12637 -0.12588 -0.12549 0.12478 -0.12457 RFO step: Lambda0=1.771599781D-03 Lambda=-7.62421259D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01210835 RMS(Int)= 0.00028841 Iteration 2 RMS(Cart)= 0.00025630 RMS(Int)= 0.00015238 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66417 -0.00005 0.00000 -0.00037 -0.00048 2.66368 R2 2.81478 -0.00003 0.00000 -0.00268 -0.00264 2.81214 R3 2.30580 0.00003 0.00000 0.00074 0.00074 2.30654 R4 2.66457 -0.00005 0.00000 -0.00064 -0.00075 2.66382 R5 2.81400 -0.00004 0.00000 -0.00220 -0.00216 2.81185 R6 2.30589 -0.00007 0.00000 0.00066 0.00066 2.30655 R7 2.64509 -0.00059 0.00000 0.02022 0.02022 2.66531 R8 2.06366 0.00000 0.00000 0.00099 0.00099 2.06465 R9 4.15740 0.00832 0.00000 -0.06279 -0.06284 4.09456 R10 2.06392 0.00001 0.00000 0.00084 0.00084 2.06476 R11 4.14550 0.00865 0.00000 -0.05402 -0.05405 4.09144 R12 2.87554 0.00034 0.00000 0.00079 0.00081 2.87636 R13 2.81411 0.00014 0.00000 0.00135 0.00134 2.81545 R14 2.12398 0.00000 0.00000 0.00009 0.00009 2.12406 R15 2.12873 -0.00002 0.00000 -0.00060 -0.00060 2.12812 R16 2.81379 0.00008 0.00000 0.00152 0.00155 2.81534 R17 2.12883 -0.00002 0.00000 -0.00068 -0.00068 2.12815 R18 2.12392 0.00002 0.00000 0.00015 0.00015 2.12406 R19 2.61620 0.00019 0.00000 0.01923 0.01929 2.63549 R20 2.08303 0.00000 0.00000 -0.00008 -0.00008 2.08295 R21 2.65753 0.00034 0.00000 -0.01912 -0.01901 2.63852 R22 2.07795 0.00000 0.00000 -0.00019 -0.00019 2.07776 R23 2.61667 0.00020 0.00000 0.01895 0.01901 2.63568 R24 2.07794 0.00000 0.00000 -0.00018 -0.00018 2.07775 R25 2.08318 0.00000 0.00000 -0.00018 -0.00018 2.08300 A1 1.90110 -0.00006 0.00000 0.00227 0.00235 1.90345 A2 2.02820 0.00000 0.00000 -0.00194 -0.00199 2.02621 A3 2.35385 0.00005 0.00000 -0.00028 -0.00033 2.35352 A4 1.88191 -0.00007 0.00000 0.00161 0.00154 1.88344 A5 1.90094 -0.00003 0.00000 0.00239 0.00249 1.90343 A6 2.02791 -0.00001 0.00000 -0.00175 -0.00181 2.02610 A7 2.35430 0.00004 0.00000 -0.00059 -0.00065 2.35365 A8 1.87070 0.00006 0.00000 -0.00339 -0.00347 1.86724 A9 2.10669 -0.00005 0.00000 -0.00486 -0.00582 2.10087 A10 1.72791 0.00016 0.00000 0.01023 0.01025 1.73816 A11 2.21437 0.00002 0.00000 -0.01610 -0.01672 2.19764 A12 1.87487 -0.00037 0.00000 0.00039 0.00034 1.87521 A13 1.52689 0.00015 0.00000 0.04034 0.04060 1.56749 A14 1.87005 0.00009 0.00000 -0.00296 -0.00300 1.86705 A15 2.10582 -0.00008 0.00000 -0.00442 -0.00528 2.10054 A16 1.72787 0.00019 0.00000 0.01059 0.01061 1.73848 A17 2.21339 0.00002 0.00000 -0.01549 -0.01600 2.19739 A18 1.87628 -0.00047 0.00000 -0.00066 -0.00072 1.87555 A19 1.53060 0.00018 0.00000 0.03744 0.03767 1.56827 A20 1.98426 0.00012 0.00000 -0.00348 -0.00358 1.98067 A21 1.92075 0.00004 0.00000 -0.00026 -0.00020 1.92055 A22 1.90428 -0.00015 0.00000 0.00088 0.00087 1.90516 A23 1.92571 0.00000 0.00000 -0.00135 -0.00133 1.92438 A24 1.86988 -0.00003 0.00000 0.00318 0.00321 1.87309 A25 1.85358 0.00000 0.00000 0.00150 0.00148 1.85506 A26 1.98423 0.00018 0.00000 -0.00345 -0.00353 1.98070 A27 1.90422 -0.00018 0.00000 0.00092 0.00090 1.90512 A28 1.92086 0.00006 0.00000 -0.00031 -0.00026 1.92060 A29 1.86958 -0.00004 0.00000 0.00341 0.00344 1.87302 A30 1.92616 -0.00006 0.00000 -0.00177 -0.00176 1.92439 A31 1.85338 0.00004 0.00000 0.00170 0.00169 1.85508 A32 1.72992 0.00021 0.00000 0.01310 0.01325 1.74316 A33 1.60059 0.00015 0.00000 0.01935 0.01948 1.62007 A34 1.69730 -0.00030 0.00000 0.00483 0.00478 1.70208 A35 2.09922 -0.00027 0.00000 -0.01068 -0.01112 2.08810 A36 2.02037 0.00012 0.00000 0.00201 0.00179 2.02216 A37 2.10773 0.00012 0.00000 -0.00475 -0.00494 2.10279 A38 2.06441 0.00015 0.00000 -0.00328 -0.00338 2.06103 A39 2.11267 -0.00008 0.00000 -0.00514 -0.00511 2.10756 A40 2.09212 -0.00004 0.00000 0.00955 0.00960 2.10172 A41 2.06429 0.00014 0.00000 -0.00319 -0.00330 2.06099 A42 2.09221 -0.00004 0.00000 0.00949 0.00953 2.10175 A43 2.11258 -0.00007 0.00000 -0.00507 -0.00503 2.10755 A44 1.73128 0.00018 0.00000 0.01219 0.01233 1.74362 A45 1.60294 0.00011 0.00000 0.01768 0.01781 1.62075 A46 1.69720 -0.00025 0.00000 0.00533 0.00527 1.70247 A47 2.09893 -0.00026 0.00000 -0.01058 -0.01100 2.08792 A48 2.01976 0.00012 0.00000 0.00236 0.00218 2.02194 A49 2.10733 0.00012 0.00000 -0.00459 -0.00476 2.10257 D1 -0.01158 0.00008 0.00000 -0.00563 -0.00562 -0.01720 D2 3.12257 0.00014 0.00000 -0.00055 -0.00053 3.12203 D3 0.00756 -0.00004 0.00000 0.00320 0.00320 0.01076 D4 2.72621 0.00004 0.00000 -0.04900 -0.04902 2.67719 D5 -1.93958 0.00036 0.00000 0.00061 0.00069 -1.93890 D6 -3.12461 -0.00011 0.00000 -0.00322 -0.00324 -3.12786 D7 -0.40596 -0.00002 0.00000 -0.05543 -0.05546 -0.46142 D8 1.21143 0.00029 0.00000 -0.00581 -0.00575 1.20568 D9 0.01118 -0.00009 0.00000 0.00586 0.00585 0.01704 D10 -3.12314 -0.00011 0.00000 0.00094 0.00093 -3.12221 D11 -0.00648 0.00006 0.00000 -0.00385 -0.00384 -0.01031 D12 -2.73063 0.00000 0.00000 0.05237 0.05241 -2.67822 D13 1.93935 -0.00026 0.00000 -0.00038 -0.00045 1.93890 D14 3.12591 0.00009 0.00000 0.00239 0.00240 3.12832 D15 0.40175 0.00002 0.00000 0.05861 0.05865 0.46040 D16 -1.21145 -0.00024 0.00000 0.00586 0.00579 -1.20566 D17 -0.00064 -0.00001 0.00000 0.00038 0.00038 -0.00026 D18 -2.68546 -0.00007 0.00000 0.05297 0.05266 -2.63279 D19 1.84245 0.00006 0.00000 0.01081 0.01078 1.85323 D20 2.69008 0.00004 0.00000 -0.05654 -0.05620 2.63387 D21 0.00526 -0.00002 0.00000 -0.00395 -0.00392 0.00134 D22 -1.75001 0.00010 0.00000 -0.04612 -0.04581 -1.79582 D23 -1.84347 -0.00006 0.00000 -0.00988 -0.00985 -1.85333 D24 1.75490 -0.00013 0.00000 0.04270 0.04243 1.79733 D25 -0.00038 0.00000 0.00000 0.00054 0.00054 0.00016 D26 -0.86928 -0.00013 0.00000 -0.00248 -0.00239 -0.87167 D27 -2.98182 0.00009 0.00000 0.00273 0.00281 -2.97901 D28 1.18414 -0.00003 0.00000 0.00378 0.00381 1.18795 D29 1.07323 -0.00011 0.00000 -0.00198 -0.00196 1.07127 D30 -1.03931 0.00011 0.00000 0.00324 0.00324 -1.03607 D31 3.12664 -0.00001 0.00000 0.00428 0.00425 3.13089 D32 -2.97585 -0.00010 0.00000 -0.00437 -0.00436 -2.98022 D33 1.19479 0.00011 0.00000 0.00084 0.00084 1.19563 D34 -0.92244 0.00000 0.00000 0.00189 0.00184 -0.92060 D35 0.86903 0.00014 0.00000 0.00234 0.00229 0.87131 D36 2.98194 -0.00007 0.00000 -0.00315 -0.00323 2.97870 D37 -1.18404 0.00004 0.00000 -0.00422 -0.00425 -1.18829 D38 -1.07317 0.00010 0.00000 0.00152 0.00151 -1.07166 D39 1.03974 -0.00011 0.00000 -0.00397 -0.00401 1.03573 D40 -3.12624 0.00000 0.00000 -0.00504 -0.00502 -3.13126 D41 2.97532 0.00010 0.00000 0.00436 0.00439 2.97971 D42 -1.19496 -0.00011 0.00000 -0.00113 -0.00112 -1.19608 D43 0.92225 0.00000 0.00000 -0.00220 -0.00214 0.92011 D44 -0.00109 0.00000 0.00000 0.00123 0.00122 0.00014 D45 2.08423 -0.00006 0.00000 0.00398 0.00394 2.08817 D46 -2.17189 -0.00009 0.00000 0.00638 0.00636 -2.16554 D47 2.16905 0.00013 0.00000 -0.00334 -0.00332 2.16573 D48 -2.02881 0.00006 0.00000 -0.00059 -0.00061 -2.02942 D49 -0.00175 0.00003 0.00000 0.00181 0.00181 0.00006 D50 -2.08686 0.00007 0.00000 -0.00117 -0.00114 -2.08800 D51 -0.00154 0.00000 0.00000 0.00157 0.00157 0.00003 D52 2.02552 -0.00003 0.00000 0.00398 0.00399 2.02951 D53 1.15873 0.00028 0.00000 -0.00749 -0.00746 1.15127 D54 -0.54458 0.00010 0.00000 -0.03328 -0.03320 -0.57778 D55 2.95108 0.00013 0.00000 0.00572 0.00580 2.95689 D56 -1.00874 0.00014 0.00000 -0.00349 -0.00351 -1.01225 D57 -2.71205 -0.00004 0.00000 -0.02929 -0.02924 -2.74129 D58 0.78362 -0.00001 0.00000 0.00972 0.00976 0.79337 D59 -3.01923 0.00015 0.00000 -0.00633 -0.00636 -3.02560 D60 1.56064 -0.00003 0.00000 -0.03213 -0.03210 1.52854 D61 -1.22688 0.00000 0.00000 0.00688 0.00690 -1.21998 D62 -1.15407 -0.00035 0.00000 0.00355 0.00353 -1.15054 D63 0.54570 -0.00011 0.00000 0.03187 0.03177 0.57747 D64 -2.94598 -0.00016 0.00000 -0.00946 -0.00954 -2.95552 D65 3.02420 -0.00021 0.00000 0.00217 0.00220 3.02640 D66 -1.55921 0.00004 0.00000 0.03048 0.03044 -1.52877 D67 1.23229 -0.00001 0.00000 -0.01085 -0.01087 1.22142 D68 1.01387 -0.00020 0.00000 -0.00083 -0.00080 1.01307 D69 2.71365 0.00005 0.00000 0.02749 0.02744 2.74108 D70 -0.77804 0.00000 0.00000 -0.01385 -0.01388 -0.79191 D71 1.20448 0.00040 0.00000 -0.00952 -0.00951 1.19497 D72 -1.75792 0.00024 0.00000 -0.01770 -0.01769 -1.77560 D73 -0.56865 0.00010 0.00000 -0.03485 -0.03477 -0.60342 D74 2.75214 -0.00006 0.00000 -0.04304 -0.04294 2.70920 D75 2.94067 0.00016 0.00000 0.00729 0.00721 2.94787 D76 -0.02173 -0.00001 0.00000 -0.00090 -0.00097 -0.02270 D77 -0.00157 0.00001 0.00000 0.00127 0.00127 -0.00030 D78 -2.96545 -0.00014 0.00000 -0.00584 -0.00589 -2.97133 D79 2.96300 0.00017 0.00000 0.00782 0.00787 2.97087 D80 -0.00087 0.00001 0.00000 0.00071 0.00071 -0.00016 D81 -1.20577 -0.00035 0.00000 0.01039 0.01038 -1.19539 D82 0.57033 -0.00011 0.00000 0.03365 0.03357 0.60390 D83 -2.94321 -0.00014 0.00000 -0.00600 -0.00593 -2.94914 D84 1.75594 -0.00019 0.00000 0.01914 0.01911 1.77505 D85 -2.75115 0.00005 0.00000 0.04240 0.04231 -2.70884 D86 0.01850 0.00002 0.00000 0.00274 0.00280 0.02130 Item Value Threshold Converged? Maximum Force 0.008650 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.048141 0.001800 NO RMS Displacement 0.012210 0.001200 NO Predicted change in Energy= 5.295681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427074 1.137284 -0.237471 2 8 0 -2.077075 -0.003762 0.274756 3 6 0 -1.423228 -1.142235 -0.238502 4 6 0 -0.290722 -0.705418 -1.099119 5 6 0 -0.292849 0.705001 -1.098383 6 1 0 0.060865 1.346661 -1.908929 7 1 0 0.065930 -1.345353 -1.909666 8 8 0 -1.882903 -2.222039 0.096952 9 8 0 -1.890382 2.215301 0.098706 10 6 0 0.962524 0.761947 1.438854 11 6 0 0.965429 -0.760153 1.438740 12 6 0 1.369697 -1.353010 0.133125 13 6 0 2.306759 -0.694551 -0.662721 14 6 0 2.304181 0.701693 -0.662573 15 6 0 1.364370 1.356520 0.133202 16 1 0 -0.048413 1.145159 1.746336 17 1 0 1.694428 -1.128350 2.214142 18 1 0 1.211939 -2.438903 0.028734 19 1 0 2.916334 -1.250059 -1.389865 20 1 0 2.911806 1.259630 -1.389483 21 1 0 1.203607 2.442086 0.029677 22 1 0 1.690120 1.132842 2.214267 23 1 0 -0.044038 -1.147315 1.746100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409561 0.000000 3 C 2.279523 1.409635 0.000000 4 C 2.330083 2.360277 1.487966 0.000000 5 C 1.488121 2.360363 2.330115 1.410422 0.000000 6 H 2.247571 3.341094 3.344767 2.233928 1.092624 7 H 3.344964 3.341262 2.247585 1.092567 2.234022 8 O 3.406563 2.233846 1.220576 2.503151 3.539019 9 O 1.220569 2.233851 3.406610 3.538969 2.503225 10 C 2.942978 3.343739 3.482994 3.188274 2.831390 11 C 3.483393 3.344221 2.943605 2.832250 3.188563 12 C 3.763089 3.704155 2.825414 2.166747 2.918233 13 C 4.180666 4.535863 3.780633 2.633907 2.984378 14 C 3.780571 4.535599 4.180131 2.983967 2.633346 15 C 2.824469 3.703234 3.762000 2.917110 2.165099 16 H 2.415835 2.756997 3.325939 3.402935 2.888929 17 H 4.570261 4.387499 3.966791 3.885536 4.275894 18 H 4.452457 4.099762 2.949046 2.556367 3.663184 19 H 5.088479 5.409099 4.490998 3.265942 3.769096 20 H 4.490877 5.408768 5.087851 3.768542 3.265297 21 H 2.948620 4.099403 4.451914 3.662511 2.555262 22 H 3.965846 4.386950 4.570010 4.275683 3.884439 23 H 3.326671 2.757862 2.416782 2.889878 3.403537 6 7 8 9 10 6 H 0.000000 7 H 2.692019 0.000000 8 O 4.531822 2.931390 0.000000 9 O 2.931296 4.531994 4.437346 0.000000 10 C 3.516038 4.056745 4.336049 3.470923 0.000000 11 C 4.057560 3.516160 3.471383 4.336436 1.522103 12 C 3.629221 2.423399 3.366887 4.833440 2.518682 13 C 3.280796 2.645700 4.523670 5.163623 2.888767 14 C 2.646102 3.279544 5.163019 4.523816 2.493926 15 C 2.422710 3.627585 4.832409 3.366319 1.489873 16 H 3.662446 4.425164 4.174187 2.693091 1.124006 17 H 5.078772 4.439019 4.298365 5.339095 2.170249 18 H 4.405679 2.503315 3.103181 5.593828 3.506577 19 H 3.894366 2.898979 5.117426 6.109753 3.983365 20 H 2.899183 3.893011 6.109070 5.117521 3.470861 21 H 2.502800 4.404549 5.593311 3.103057 2.206075 22 H 4.438574 5.078018 5.338983 4.297361 1.126155 23 H 4.426077 3.662777 2.693723 4.174935 2.180103 11 12 13 14 15 11 C 0.000000 12 C 1.489812 0.000000 13 C 2.493914 1.394641 0.000000 14 C 2.888731 2.393366 1.396247 0.000000 15 C 2.518707 2.709534 2.393425 1.394741 0.000000 16 H 2.180070 3.294591 3.838610 3.396205 2.154723 17 H 1.126169 2.118148 2.973125 3.463574 3.257887 18 H 2.206147 1.102247 2.172442 3.396210 3.799918 19 H 3.470885 2.173059 1.099504 2.170950 3.394493 20 H 3.983309 3.394454 2.170964 1.099499 2.173135 21 H 3.506640 3.800136 3.396300 2.172427 1.102278 22 H 2.170265 3.257803 3.463621 2.973074 2.118248 23 H 1.124006 2.154680 3.396125 3.838577 3.294577 16 17 18 19 20 16 H 0.000000 17 H 2.902616 0.000000 18 H 4.169429 2.593521 0.000000 19 H 4.935844 3.807458 2.516095 0.000000 20 H 4.313857 4.491165 4.310455 2.509693 0.000000 21 H 2.489276 4.214357 4.880996 4.310507 2.515981 22 H 1.800447 2.261196 4.214566 4.491279 3.807309 23 H 2.292478 1.800469 2.488981 4.313773 4.935816 21 22 23 21 H 0.000000 22 H 2.592923 0.000000 23 H 4.169716 2.902689 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424385 -1.139364 -0.238331 2 8 0 2.076025 0.000681 0.274042 3 6 0 1.423544 1.140159 -0.238725 4 6 0 0.290235 0.705076 -1.099164 5 6 0 0.290504 -0.705345 -1.098822 6 1 0 -0.064271 -1.346312 -1.909454 7 1 0 -0.065787 1.345706 -1.909438 8 8 0 1.884730 2.219262 0.096909 9 8 0 1.886361 -2.218084 0.097422 10 6 0 -0.964272 -0.761346 1.438730 11 6 0 -0.965172 0.760757 1.439043 12 6 0 -1.369003 1.354511 0.133701 13 6 0 -2.307142 0.697510 -0.662082 14 6 0 -2.306405 -0.698736 -0.662324 15 6 0 -1.367247 -1.355023 0.133020 16 1 0 0.046240 -1.145975 1.745838 17 1 0 -1.693479 1.129698 2.214740 18 1 0 -1.209842 2.440224 0.029571 19 1 0 -2.916177 1.254025 -1.388909 20 1 0 -2.914957 -1.255668 -1.389228 21 1 0 -1.207943 -2.440771 0.029149 22 1 0 -1.692152 -1.131498 2.214233 23 1 0 0.044887 1.146502 1.746243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206056 0.8816816 0.6758822 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6494026480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 -0.000271 0.000514 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504272104410E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9989 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 -0.000195973 0.000089812 -0.000004563 2 8 -0.000022135 -0.000005298 0.000009504 3 6 -0.000218325 -0.000094435 0.000010500 4 6 0.000758750 -0.001205295 0.000518702 5 6 0.000675901 0.001198314 0.000467149 6 1 -0.000031033 0.000019049 -0.000103029 7 1 -0.000036937 -0.000023773 -0.000113774 8 8 0.000030451 0.000005018 0.000016693 9 8 0.000027108 -0.000000147 0.000016583 10 6 0.000059453 -0.000000213 0.000136264 11 6 0.000067745 -0.000007012 0.000147507 12 6 -0.001266855 -0.000200044 -0.000057366 13 6 0.000537868 0.000777979 -0.000629870 14 6 0.000525824 -0.000768685 -0.000613838 15 6 -0.001178460 0.000223478 -0.000008377 16 1 0.000003772 -0.000014849 -0.000017179 17 1 -0.000017034 0.000004022 0.000016492 18 1 0.000068385 -0.000053651 0.000041059 19 1 0.000087762 -0.000000021 0.000075498 20 1 0.000088263 0.000000712 0.000076271 21 1 0.000048957 0.000043864 0.000028217 22 1 -0.000011251 -0.000006282 0.000013715 23 1 -0.000002232 0.000017456 -0.000026157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266855 RMS 0.000385538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944099 RMS 0.000157060 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 --- -0.05835 0.00195 0.00391 0.00836 0.00950 Eigenvalues --- 0.01143 0.01240 0.01266 0.01762 0.01798 Eigenvalues --- 0.02259 0.02499 0.02743 0.03282 0.03346 Eigenvalues --- 0.03395 0.03487 0.03499 0.03759 0.03827 Eigenvalues --- 0.03889 0.04470 0.05022 0.05056 0.06627 Eigenvalues --- 0.06686 0.07198 0.07756 0.08024 0.08485 Eigenvalues --- 0.09289 0.11075 0.11084 0.11525 0.12309 Eigenvalues --- 0.13288 0.14270 0.16771 0.17234 0.26010 Eigenvalues --- 0.30822 0.31396 0.31605 0.32178 0.33521 Eigenvalues --- 0.34353 0.35259 0.35305 0.35664 0.36337 Eigenvalues --- 0.37311 0.38067 0.38706 0.39621 0.40767 Eigenvalues --- 0.40841 0.43619 0.50226 0.55396 0.61889 Eigenvalues --- 0.68124 1.17619 1.18574 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D18 R7 1 0.55262 0.55251 0.14921 -0.14880 -0.13624 D15 D7 D12 R21 D4 1 -0.12511 0.12501 -0.12340 0.12336 0.12317 RFO step: Lambda0=2.661544570D-05 Lambda=-1.01262580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146794 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66368 0.00013 0.00000 0.00012 0.00012 2.66381 R2 2.81214 0.00013 0.00000 0.00022 0.00022 2.81236 R3 2.30654 -0.00001 0.00000 -0.00008 -0.00008 2.30646 R4 2.66382 0.00012 0.00000 0.00002 0.00002 2.66384 R5 2.81185 0.00015 0.00000 0.00045 0.00045 2.81230 R6 2.30655 -0.00001 0.00000 -0.00009 -0.00009 2.30646 R7 2.66531 0.00094 0.00000 -0.00074 -0.00074 2.66457 R8 2.06465 0.00009 0.00000 0.00001 0.00001 2.06467 R9 4.09456 -0.00070 0.00000 0.00810 0.00810 4.10265 R10 2.06476 0.00008 0.00000 -0.00007 -0.00007 2.06469 R11 4.09144 -0.00065 0.00000 0.01044 0.01044 4.10188 R12 2.87636 0.00005 0.00000 -0.00005 -0.00005 2.87631 R13 2.81545 0.00013 0.00000 -0.00019 -0.00019 2.81526 R14 2.12406 -0.00001 0.00000 0.00002 0.00002 2.12409 R15 2.12812 0.00000 0.00000 0.00002 0.00002 2.12814 R16 2.81534 0.00013 0.00000 -0.00011 -0.00011 2.81523 R17 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.12406 -0.00001 0.00000 0.00003 0.00003 2.12409 R19 2.63549 0.00093 0.00000 -0.00068 -0.00068 2.63481 R20 2.08295 0.00004 0.00000 0.00000 0.00000 2.08295 R21 2.63852 -0.00036 0.00000 0.00110 0.00110 2.63962 R22 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R23 2.63568 0.00091 0.00000 -0.00082 -0.00082 2.63486 R24 2.07775 0.00000 0.00000 -0.00003 -0.00003 2.07773 R25 2.08300 0.00003 0.00000 -0.00005 -0.00005 2.08296 A1 1.90345 0.00000 0.00000 -0.00017 -0.00017 1.90328 A2 2.02621 0.00001 0.00000 0.00014 0.00014 2.02635 A3 2.35352 -0.00001 0.00000 0.00003 0.00003 2.35355 A4 1.88344 0.00019 0.00000 0.00006 0.00006 1.88351 A5 1.90343 0.00000 0.00000 -0.00015 -0.00015 1.90328 A6 2.02610 0.00001 0.00000 0.00022 0.00022 2.02633 A7 2.35365 -0.00001 0.00000 -0.00007 -0.00007 2.35358 A8 1.86724 -0.00010 0.00000 0.00006 0.00006 1.86730 A9 2.10087 0.00003 0.00000 0.00075 0.00074 2.10161 A10 1.73816 0.00010 0.00000 0.00011 0.00011 1.73827 A11 2.19764 0.00003 0.00000 0.00135 0.00134 2.19898 A12 1.87521 -0.00001 0.00000 -0.00009 -0.00010 1.87512 A13 1.56749 0.00000 0.00000 -0.00387 -0.00386 1.56363 A14 1.86705 -0.00009 0.00000 0.00022 0.00022 1.86727 A15 2.10054 0.00003 0.00000 0.00102 0.00101 2.10155 A16 1.73848 0.00010 0.00000 -0.00020 -0.00019 1.73828 A17 2.19739 0.00003 0.00000 0.00154 0.00153 2.19892 A18 1.87555 -0.00003 0.00000 -0.00035 -0.00035 1.87521 A19 1.56827 0.00000 0.00000 -0.00447 -0.00447 1.56380 A20 1.98067 0.00005 0.00000 0.00065 0.00064 1.98132 A21 1.92055 -0.00002 0.00000 -0.00028 -0.00028 1.92028 A22 1.90516 -0.00002 0.00000 -0.00002 -0.00002 1.90514 A23 1.92438 -0.00002 0.00000 -0.00025 -0.00025 1.92413 A24 1.87309 0.00000 0.00000 -0.00011 -0.00011 1.87299 A25 1.85506 0.00001 0.00000 -0.00003 -0.00003 1.85503 A26 1.98070 0.00004 0.00000 0.00062 0.00062 1.98132 A27 1.90512 -0.00002 0.00000 0.00002 0.00002 1.90514 A28 1.92060 -0.00001 0.00000 -0.00032 -0.00032 1.92028 A29 1.87302 0.00001 0.00000 -0.00003 -0.00003 1.87298 A30 1.92439 -0.00003 0.00000 -0.00027 -0.00026 1.92413 A31 1.85508 0.00001 0.00000 -0.00005 -0.00005 1.85503 A32 1.74316 0.00001 0.00000 -0.00168 -0.00168 1.74149 A33 1.62007 0.00003 0.00000 -0.00181 -0.00181 1.61825 A34 1.70208 0.00002 0.00000 0.00076 0.00075 1.70283 A35 2.08810 -0.00003 0.00000 0.00114 0.00114 2.08923 A36 2.02216 0.00000 0.00000 -0.00009 -0.00009 2.02207 A37 2.10279 0.00001 0.00000 0.00005 0.00005 2.10284 A38 2.06103 -0.00003 0.00000 0.00057 0.00057 2.06160 A39 2.10756 0.00003 0.00000 0.00026 0.00026 2.10783 A40 2.10172 0.00001 0.00000 -0.00051 -0.00051 2.10121 A41 2.06099 -0.00002 0.00000 0.00059 0.00059 2.06159 A42 2.10175 0.00000 0.00000 -0.00053 -0.00053 2.10122 A43 2.10755 0.00003 0.00000 0.00028 0.00028 2.10782 A44 1.74362 0.00000 0.00000 -0.00197 -0.00197 1.74165 A45 1.62075 0.00002 0.00000 -0.00235 -0.00235 1.61840 A46 1.70247 0.00002 0.00000 0.00039 0.00039 1.70286 A47 2.08792 -0.00003 0.00000 0.00126 0.00125 2.08918 A48 2.02194 0.00001 0.00000 0.00009 0.00009 2.02203 A49 2.10257 0.00000 0.00000 0.00023 0.00023 2.10280 D1 -0.01720 -0.00001 0.00000 0.00107 0.00107 -0.01613 D2 3.12203 0.00000 0.00000 0.00108 0.00108 3.12312 D3 0.01076 0.00000 0.00000 -0.00081 -0.00081 0.00995 D4 2.67719 -0.00005 0.00000 0.00475 0.00475 2.68194 D5 -1.93890 0.00002 0.00000 -0.00042 -0.00042 -1.93932 D6 -3.12786 -0.00001 0.00000 -0.00082 -0.00082 -3.12867 D7 -0.46142 -0.00006 0.00000 0.00474 0.00474 -0.45668 D8 1.20568 0.00001 0.00000 -0.00043 -0.00043 1.20525 D9 0.01704 0.00001 0.00000 -0.00093 -0.00093 0.01611 D10 -3.12221 0.00000 0.00000 -0.00094 -0.00094 -3.12315 D11 -0.01031 -0.00001 0.00000 0.00043 0.00043 -0.00989 D12 -2.67822 0.00005 0.00000 -0.00395 -0.00395 -2.68217 D13 1.93890 -0.00001 0.00000 0.00038 0.00038 1.93928 D14 3.12832 0.00000 0.00000 0.00043 0.00043 3.12875 D15 0.46040 0.00006 0.00000 -0.00394 -0.00394 0.45646 D16 -1.20566 0.00000 0.00000 0.00039 0.00039 -1.20527 D17 -0.00026 0.00000 0.00000 0.00023 0.00023 -0.00004 D18 -2.63279 0.00006 0.00000 -0.00551 -0.00551 -2.63831 D19 1.85323 0.00006 0.00000 -0.00004 -0.00004 1.85318 D20 2.63387 -0.00006 0.00000 0.00467 0.00467 2.63855 D21 0.00134 0.00000 0.00000 -0.00107 -0.00107 0.00028 D22 -1.79582 0.00000 0.00000 0.00440 0.00440 -1.79142 D23 -1.85333 -0.00006 0.00000 0.00012 0.00012 -1.85321 D24 1.79733 0.00000 0.00000 -0.00562 -0.00562 1.79170 D25 0.00016 0.00000 0.00000 -0.00015 -0.00015 0.00001 D26 -0.87167 0.00003 0.00000 0.00031 0.00031 -0.87136 D27 -2.97901 0.00005 0.00000 -0.00018 -0.00018 -2.97919 D28 1.18795 0.00004 0.00000 0.00000 0.00000 1.18795 D29 1.07127 -0.00005 0.00000 0.00039 0.00039 1.07166 D30 -1.03607 -0.00002 0.00000 -0.00009 -0.00009 -1.03616 D31 3.13089 -0.00004 0.00000 0.00009 0.00009 3.13098 D32 -2.98022 -0.00001 0.00000 0.00029 0.00029 -2.97993 D33 1.19563 0.00001 0.00000 -0.00020 -0.00020 1.19543 D34 -0.92060 0.00000 0.00000 -0.00002 -0.00001 -0.92061 D35 0.87131 -0.00002 0.00000 0.00003 0.00003 0.87135 D36 2.97870 -0.00004 0.00000 0.00046 0.00046 2.97917 D37 -1.18829 -0.00004 0.00000 0.00031 0.00031 -1.18798 D38 -1.07166 0.00005 0.00000 -0.00002 -0.00002 -1.07168 D39 1.03573 0.00003 0.00000 0.00041 0.00041 1.03614 D40 -3.13126 0.00004 0.00000 0.00026 0.00026 -3.13100 D41 2.97971 0.00002 0.00000 0.00018 0.00018 2.97989 D42 -1.19608 -0.00001 0.00000 0.00061 0.00061 -1.19548 D43 0.92011 0.00000 0.00000 0.00046 0.00046 0.92056 D44 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00011 D45 2.08817 0.00002 0.00000 0.00034 0.00034 2.08852 D46 -2.16554 0.00001 0.00000 0.00011 0.00011 -2.16542 D47 2.16573 -0.00001 0.00000 -0.00009 -0.00009 2.16564 D48 -2.02942 0.00001 0.00000 0.00028 0.00027 -2.02914 D49 0.00006 0.00000 0.00000 0.00004 0.00004 0.00010 D50 -2.08800 -0.00002 0.00000 -0.00029 -0.00029 -2.08830 D51 0.00003 0.00000 0.00000 0.00007 0.00007 0.00011 D52 2.02951 -0.00001 0.00000 -0.00016 -0.00016 2.02936 D53 1.15127 0.00000 0.00000 0.00069 0.00069 1.15196 D54 -0.57778 -0.00002 0.00000 0.00432 0.00433 -0.57345 D55 2.95689 0.00002 0.00000 0.00010 0.00010 2.95699 D56 -1.01225 0.00000 0.00000 0.00077 0.00077 -1.01147 D57 -2.74129 -0.00002 0.00000 0.00441 0.00441 -2.73689 D58 0.79337 0.00003 0.00000 0.00018 0.00018 0.79355 D59 -3.02560 0.00000 0.00000 0.00100 0.00100 -3.02460 D60 1.52854 -0.00002 0.00000 0.00463 0.00463 1.53317 D61 -1.21998 0.00003 0.00000 0.00040 0.00040 -1.21957 D62 -1.15054 0.00000 0.00000 -0.00135 -0.00135 -1.15190 D63 0.57747 0.00002 0.00000 -0.00421 -0.00421 0.57327 D64 -2.95552 -0.00003 0.00000 -0.00129 -0.00129 -2.95681 D65 3.02640 -0.00001 0.00000 -0.00174 -0.00174 3.02467 D66 -1.52877 0.00002 0.00000 -0.00459 -0.00459 -1.53336 D67 1.22142 -0.00004 0.00000 -0.00167 -0.00167 1.21975 D68 1.01307 -0.00001 0.00000 -0.00152 -0.00152 1.01155 D69 2.74108 0.00002 0.00000 -0.00437 -0.00437 2.73671 D70 -0.79191 -0.00004 0.00000 -0.00145 -0.00145 -0.79337 D71 1.19497 0.00002 0.00000 0.00148 0.00148 1.19645 D72 -1.77560 -0.00005 0.00000 -0.00061 -0.00061 -1.77622 D73 -0.60342 0.00000 0.00000 0.00430 0.00430 -0.59911 D74 2.70920 -0.00007 0.00000 0.00222 0.00222 2.71141 D75 2.94787 0.00006 0.00000 0.00127 0.00127 2.94914 D76 -0.02270 -0.00001 0.00000 -0.00082 -0.00082 -0.02352 D77 -0.00030 0.00000 0.00000 0.00025 0.00025 -0.00005 D78 -2.97133 -0.00007 0.00000 -0.00202 -0.00202 -2.97335 D79 2.97087 0.00007 0.00000 0.00241 0.00241 2.97328 D80 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D81 -1.19539 -0.00001 0.00000 -0.00120 -0.00120 -1.19659 D82 0.60390 0.00000 0.00000 -0.00467 -0.00467 0.59923 D83 -2.94914 -0.00005 0.00000 -0.00026 -0.00026 -2.94940 D84 1.77505 0.00005 0.00000 0.00100 0.00100 1.77605 D85 -2.70884 0.00007 0.00000 -0.00247 -0.00247 -2.71132 D86 0.02130 0.00002 0.00000 0.00194 0.00194 0.02324 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.005823 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy= 8.250599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428655 1.137233 -0.237994 2 8 0 -2.078900 -0.003816 0.274092 3 6 0 -1.424846 -1.142398 -0.238683 4 6 0 -0.292595 -0.705453 -1.099983 5 6 0 -0.294909 0.704573 -1.099549 6 1 0 0.062438 1.347448 -1.907485 7 1 0 0.067063 -1.346698 -1.908171 8 8 0 -1.883878 -2.222230 0.097385 9 8 0 -1.891284 2.215340 0.098675 10 6 0 0.963233 0.761986 1.439034 11 6 0 0.965849 -0.760089 1.438688 12 6 0 1.371889 -1.353639 0.134003 13 6 0 2.306309 -0.694662 -0.663888 14 6 0 2.303867 0.702165 -0.663588 15 6 0 1.367089 1.357524 0.134560 16 1 0 -0.048243 1.145054 1.744961 17 1 0 1.693293 -1.128565 2.215414 18 1 0 1.215021 -2.439737 0.030399 19 1 0 2.915581 -1.249661 -1.391648 20 1 0 2.911208 1.259612 -1.391089 21 1 0 1.206619 2.443160 0.031566 22 1 0 1.689489 1.132607 2.215848 23 1 0 -0.044335 -1.146777 1.744334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409625 0.000000 3 C 2.279634 1.409643 0.000000 4 C 2.330053 2.360352 1.488204 0.000000 5 C 1.488238 2.360366 2.330054 1.410028 0.000000 6 H 2.248277 3.342233 3.346080 2.234392 1.092587 7 H 3.346129 3.342269 2.248271 1.092574 2.234415 8 O 3.406714 2.233969 1.220528 2.503295 3.538877 9 O 1.220527 2.233971 3.406726 3.538872 2.503312 10 C 2.945228 3.346359 3.484873 3.190155 2.833835 11 C 3.484931 3.346450 2.945363 2.833993 3.190202 12 C 3.766414 3.708043 2.829354 2.171030 2.921661 13 C 4.181768 4.537304 3.781903 2.635260 2.985631 14 C 3.781817 4.537213 4.181658 2.985539 2.635091 15 C 2.829048 3.707770 3.766142 2.921390 2.170624 16 H 2.416135 2.758065 3.326006 3.402615 2.888962 17 H 4.571609 4.388989 3.968070 3.887754 4.278121 18 H 4.455981 4.104023 2.953708 2.560939 3.666518 19 H 5.089260 5.410328 4.492231 3.267051 3.769827 20 H 4.492106 5.410199 5.089112 3.769691 3.266841 21 H 2.953435 4.103796 4.455768 3.666307 2.560603 22 H 3.967894 4.388921 4.571592 4.278067 3.887531 23 H 3.326059 2.758156 2.416235 2.889038 3.402639 6 7 8 9 10 6 H 0.000000 7 H 2.694150 0.000000 8 O 4.533239 2.931720 0.000000 9 O 2.931713 4.533285 4.437577 0.000000 10 C 3.514739 4.056286 4.337236 3.472329 0.000000 11 C 4.056444 3.514740 3.472449 4.337282 1.522077 12 C 3.630181 2.423447 3.369838 4.836027 2.519122 13 C 3.278980 2.643410 4.524452 5.164242 2.889283 14 C 2.643422 3.278738 5.164144 4.524383 2.494373 15 C 2.423256 3.629826 4.835785 3.369589 1.489771 16 H 3.659723 4.423516 4.174046 2.693059 1.124018 17 H 5.078250 4.438036 4.298640 5.339613 2.170238 18 H 4.407563 2.504116 3.107245 5.596743 3.506947 19 H 3.892492 2.896596 5.118390 6.110093 3.983861 20 H 2.896528 3.892222 6.109962 5.118275 3.471575 21 H 2.503928 4.407289 5.596550 3.106993 2.206025 22 H 4.437942 5.078066 5.339642 4.298449 1.126165 23 H 4.423612 3.659669 2.693132 4.174116 2.179857 11 12 13 14 15 11 C 0.000000 12 C 1.489756 0.000000 13 C 2.494381 1.394282 0.000000 14 C 2.889298 2.393965 1.396829 0.000000 15 C 2.519132 2.711168 2.393976 1.394306 0.000000 16 H 2.179852 3.294757 3.838101 3.395539 2.154460 17 H 1.126167 2.118072 2.975641 3.465982 3.258374 18 H 2.206033 1.102247 2.172148 3.396874 3.801732 19 H 3.471590 2.172880 1.099487 2.171149 3.394783 20 H 3.983874 3.394775 2.171155 1.099485 2.172900 21 H 3.506959 3.801775 3.396896 2.172155 1.102254 22 H 2.170237 3.258277 3.465870 2.975549 2.118086 23 H 1.124019 2.154448 3.395507 3.838063 3.294695 16 17 18 19 20 16 H 0.000000 17 H 2.902346 0.000000 18 H 4.169686 2.592723 0.000000 19 H 4.935304 3.810453 2.516029 0.000000 20 H 4.313500 4.493726 4.310784 2.509277 0.000000 21 H 2.489072 4.214648 4.882904 4.310803 2.516020 22 H 1.800445 2.261175 4.214611 4.493610 3.810344 23 H 2.291834 1.800443 2.489035 4.313475 4.935263 21 22 23 21 H 0.000000 22 H 2.592643 0.000000 23 H 4.169665 2.902423 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425313 -1.139741 -0.238356 2 8 0 2.077414 0.000126 0.274002 3 6 0 1.425175 1.139893 -0.238452 4 6 0 0.292187 0.704996 -1.099821 5 6 0 0.292232 -0.705032 -1.099754 6 1 0 -0.066181 -1.347120 -1.907844 7 1 0 -0.066468 1.347030 -1.907828 8 8 0 1.885957 2.218897 0.097880 9 8 0 1.886218 -2.218679 0.098014 10 6 0 -0.965903 -0.761081 1.438863 11 6 0 -0.966069 0.760996 1.438914 12 6 0 -1.371202 1.355539 0.134400 13 6 0 -2.306713 0.698276 -0.663627 14 6 0 -2.306521 -0.698553 -0.663691 15 6 0 -1.370768 -1.355628 0.134250 16 1 0 0.044967 -1.145856 1.744650 17 1 0 -1.692888 1.130440 2.215764 18 1 0 -1.212590 2.441410 0.031072 19 1 0 -2.915119 1.254445 -1.391218 20 1 0 -2.914786 -1.254833 -1.391314 21 1 0 -1.212049 -2.441494 0.030967 22 1 0 -1.692725 -1.130735 2.215608 23 1 0 0.044748 1.145978 1.744621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200567 0.8807487 0.6753437 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5504291547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000163 0.000138 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504199285710E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9989 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 0.000029675 -0.000011414 -0.000002848 2 8 -0.000000792 -0.000001278 -0.000002942 3 6 0.000027117 0.000009382 0.000002119 4 6 -0.000082793 0.000078942 -0.000058693 5 6 -0.000097112 -0.000081638 -0.000069640 6 1 0.000001398 -0.000004590 0.000009180 7 1 0.000002299 0.000003612 0.000007715 8 8 -0.000003038 -0.000002793 0.000000326 9 8 -0.000003392 0.000004134 0.000000605 10 6 -0.000005086 -0.000000481 -0.000015679 11 6 -0.000004231 -0.000000155 -0.000013164 12 6 0.000101969 0.000003925 0.000039908 13 6 -0.000026162 -0.000062598 0.000037990 14 6 -0.000028610 0.000064687 0.000043428 15 6 0.000123023 0.000001502 0.000050541 16 1 0.000000661 0.000001822 0.000003265 17 1 0.000001356 -0.000000517 -0.000000678 18 1 -0.000011301 0.000005864 -0.000007103 19 1 -0.000006883 -0.000000374 -0.000008749 20 1 -0.000006700 0.000000357 -0.000008632 21 1 -0.000013208 -0.000007412 -0.000008381 22 1 0.000001777 0.000000682 -0.000000744 23 1 0.000000034 -0.000001660 0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123023 RMS 0.000034776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095031 RMS 0.000013562 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 --- -0.06567 0.00195 0.00391 0.00834 0.00948 Eigenvalues --- 0.01143 0.01263 0.01273 0.01762 0.01843 Eigenvalues --- 0.02265 0.02499 0.02760 0.03283 0.03345 Eigenvalues --- 0.03395 0.03488 0.03499 0.03759 0.03829 Eigenvalues --- 0.03889 0.04470 0.05024 0.05056 0.06628 Eigenvalues --- 0.06771 0.07198 0.07757 0.08024 0.08490 Eigenvalues --- 0.09289 0.11075 0.11084 0.11526 0.12315 Eigenvalues --- 0.13288 0.14270 0.16771 0.17234 0.26012 Eigenvalues --- 0.30822 0.31396 0.31606 0.32178 0.33521 Eigenvalues --- 0.34354 0.35259 0.35305 0.35664 0.36337 Eigenvalues --- 0.37311 0.38067 0.38706 0.39620 0.40768 Eigenvalues --- 0.40849 0.43620 0.50224 0.55397 0.61889 Eigenvalues --- 0.68121 1.17619 1.18574 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 R7 1 0.56168 0.55294 -0.14759 0.14629 -0.13941 R21 D7 R23 R19 D15 1 0.12602 0.12289 -0.12285 -0.12189 -0.12156 RFO step: Lambda0=2.745937726D-07 Lambda=-1.17790775D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020090 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 -0.00001 0.00000 0.00001 0.00001 2.66382 R2 2.81236 -0.00002 0.00000 -0.00008 -0.00008 2.81228 R3 2.30646 0.00001 0.00000 0.00001 0.00001 2.30648 R4 2.66384 -0.00001 0.00000 -0.00001 -0.00001 2.66383 R5 2.81230 -0.00002 0.00000 -0.00004 -0.00004 2.81226 R6 2.30646 0.00000 0.00000 0.00001 0.00001 2.30648 R7 2.66457 -0.00006 0.00000 0.00015 0.00015 2.66472 R8 2.06467 -0.00001 0.00000 0.00000 0.00000 2.06467 R9 4.10265 0.00008 0.00000 -0.00109 -0.00109 4.10156 R10 2.06469 -0.00001 0.00000 -0.00001 -0.00001 2.06468 R11 4.10188 0.00010 0.00000 -0.00055 -0.00055 4.10134 R12 2.87631 0.00000 0.00000 0.00001 0.00001 2.87631 R13 2.81526 -0.00001 0.00000 -0.00001 -0.00001 2.81525 R14 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R15 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.81523 -0.00001 0.00000 0.00001 0.00001 2.81524 R17 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.63481 -0.00005 0.00000 0.00017 0.00017 2.63498 R20 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R21 2.63962 0.00004 0.00000 -0.00013 -0.00013 2.63950 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.63486 -0.00006 0.00000 0.00014 0.00014 2.63499 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 A1 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A2 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02632 A3 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A4 1.88351 -0.00001 0.00000 0.00000 0.00000 1.88351 A5 1.90328 0.00000 0.00000 0.00002 0.00002 1.90329 A6 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A7 2.35358 0.00000 0.00000 0.00000 0.00000 2.35358 A8 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A9 2.10161 0.00000 0.00000 -0.00005 -0.00005 2.10157 A10 1.73827 -0.00001 0.00000 -0.00012 -0.00012 1.73814 A11 2.19898 0.00000 0.00000 -0.00020 -0.00020 2.19879 A12 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A13 1.56363 0.00000 0.00000 0.00058 0.00058 1.56421 A14 1.86727 0.00001 0.00000 -0.00001 -0.00001 1.86726 A15 2.10155 0.00000 0.00000 -0.00001 -0.00001 2.10155 A16 1.73828 -0.00001 0.00000 -0.00012 -0.00012 1.73816 A17 2.19892 0.00000 0.00000 -0.00015 -0.00015 2.19877 A18 1.87521 0.00000 0.00000 -0.00003 -0.00003 1.87518 A19 1.56380 0.00000 0.00000 0.00044 0.00044 1.56424 A20 1.98132 0.00000 0.00000 -0.00006 -0.00006 1.98125 A21 1.92028 0.00000 0.00000 0.00003 0.00003 1.92030 A22 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A23 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A24 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A25 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A26 1.98132 0.00000 0.00000 -0.00006 -0.00006 1.98125 A27 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A28 1.92028 0.00000 0.00000 0.00002 0.00002 1.92031 A29 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A30 1.92413 0.00000 0.00000 0.00002 0.00002 1.92415 A31 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A32 1.74149 0.00000 0.00000 0.00033 0.00033 1.74182 A33 1.61825 0.00000 0.00000 0.00024 0.00024 1.61849 A34 1.70283 -0.00001 0.00000 -0.00021 -0.00021 1.70262 A35 2.08923 0.00000 0.00000 -0.00016 -0.00016 2.08908 A36 2.02207 0.00000 0.00000 0.00003 0.00003 2.02210 A37 2.10284 0.00000 0.00000 -0.00002 -0.00002 2.10282 A38 2.06160 0.00000 0.00000 -0.00008 -0.00008 2.06152 A39 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A40 2.10121 0.00000 0.00000 0.00007 0.00007 2.10128 A41 2.06159 0.00000 0.00000 -0.00007 -0.00007 2.06152 A42 2.10122 0.00000 0.00000 0.00007 0.00007 2.10129 A43 2.10782 0.00000 0.00000 -0.00003 -0.00003 2.10780 A44 1.74165 0.00000 0.00000 0.00022 0.00022 1.74186 A45 1.61840 0.00000 0.00000 0.00014 0.00014 1.61854 A46 1.70286 -0.00001 0.00000 -0.00022 -0.00022 1.70264 A47 2.08918 0.00000 0.00000 -0.00012 -0.00012 2.08906 A48 2.02203 0.00000 0.00000 0.00005 0.00005 2.02208 A49 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 D1 -0.01613 0.00000 0.00000 -0.00001 -0.00001 -0.01614 D2 3.12312 0.00000 0.00000 0.00003 0.00003 3.12314 D3 0.00995 0.00000 0.00000 -0.00001 -0.00001 0.00994 D4 2.68194 0.00000 0.00000 -0.00038 -0.00038 2.68156 D5 -1.93932 0.00000 0.00000 0.00007 0.00007 -1.93925 D6 -3.12867 0.00000 0.00000 -0.00006 -0.00006 -3.12873 D7 -0.45668 0.00000 0.00000 -0.00042 -0.00042 -0.45710 D8 1.20525 0.00000 0.00000 0.00003 0.00003 1.20527 D9 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D10 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 D11 -0.00989 0.00000 0.00000 -0.00003 -0.00003 -0.00991 D12 -2.68217 0.00000 0.00000 0.00054 0.00054 -2.68163 D13 1.93928 0.00000 0.00000 -0.00005 -0.00005 1.93923 D14 3.12875 0.00000 0.00000 0.00001 0.00001 3.12876 D15 0.45646 0.00000 0.00000 0.00058 0.00058 0.45704 D16 -1.20527 0.00000 0.00000 -0.00001 -0.00001 -1.20528 D17 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D18 -2.63831 -0.00001 0.00000 0.00036 0.00036 -2.63795 D19 1.85318 -0.00001 0.00000 -0.00013 -0.00013 1.85305 D20 2.63855 0.00001 0.00000 -0.00053 -0.00053 2.63801 D21 0.00028 0.00000 0.00000 -0.00019 -0.00019 0.00008 D22 -1.79142 0.00000 0.00000 -0.00069 -0.00069 -1.79211 D23 -1.85321 0.00001 0.00000 0.00016 0.00016 -1.85305 D24 1.79170 0.00000 0.00000 0.00050 0.00050 1.79220 D25 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D26 -0.87136 0.00000 0.00000 0.00002 0.00002 -0.87135 D27 -2.97919 0.00000 0.00000 0.00007 0.00007 -2.97912 D28 1.18795 0.00000 0.00000 0.00007 0.00007 1.18802 D29 1.07166 0.00000 0.00000 -0.00006 -0.00006 1.07160 D30 -1.03616 0.00000 0.00000 -0.00001 -0.00001 -1.03617 D31 3.13098 0.00000 0.00000 -0.00001 -0.00001 3.13097 D32 -2.97993 0.00000 0.00000 -0.00004 -0.00004 -2.97997 D33 1.19543 0.00000 0.00000 0.00001 0.00001 1.19545 D34 -0.92061 0.00000 0.00000 0.00001 0.00001 -0.92060 D35 0.87135 0.00000 0.00000 -0.00002 -0.00002 0.87133 D36 2.97917 0.00000 0.00000 -0.00007 -0.00007 2.97909 D37 -1.18798 0.00000 0.00000 -0.00007 -0.00007 -1.18805 D38 -1.07168 0.00000 0.00000 0.00005 0.00005 -1.07163 D39 1.03614 0.00000 0.00000 0.00000 0.00000 1.03614 D40 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D41 2.97989 0.00000 0.00000 0.00005 0.00005 2.97994 D42 -1.19548 0.00000 0.00000 0.00000 0.00000 -1.19548 D43 0.92056 0.00000 0.00000 0.00000 0.00000 0.92056 D44 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00004 D45 2.08852 0.00000 0.00000 -0.00009 -0.00009 2.08843 D46 -2.16542 0.00000 0.00000 -0.00007 -0.00007 -2.16549 D47 2.16564 0.00000 0.00000 -0.00006 -0.00006 2.16558 D48 -2.02914 0.00000 0.00000 -0.00008 -0.00008 -2.02922 D49 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D50 -2.08830 0.00000 0.00000 -0.00005 -0.00005 -2.08834 D51 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00004 D52 2.02936 0.00000 0.00000 -0.00005 -0.00005 2.02931 D53 1.15196 0.00000 0.00000 -0.00016 -0.00016 1.15180 D54 -0.57345 0.00000 0.00000 -0.00043 -0.00043 -0.57388 D55 2.95699 -0.00001 0.00000 -0.00028 -0.00028 2.95671 D56 -1.01147 0.00000 0.00000 -0.00017 -0.00017 -1.01164 D57 -2.73689 0.00000 0.00000 -0.00044 -0.00044 -2.73732 D58 0.79355 -0.00001 0.00000 -0.00029 -0.00029 0.79327 D59 -3.02460 0.00000 0.00000 -0.00019 -0.00019 -3.02479 D60 1.53317 0.00000 0.00000 -0.00046 -0.00046 1.53271 D61 -1.21957 -0.00001 0.00000 -0.00031 -0.00031 -1.21988 D62 -1.15190 0.00000 0.00000 0.00010 0.00010 -1.15179 D63 0.57327 0.00000 0.00000 0.00055 0.00055 0.57381 D64 -2.95681 0.00000 0.00000 0.00015 0.00015 -2.95666 D65 3.02467 0.00000 0.00000 0.00013 0.00013 3.02479 D66 -1.53336 0.00000 0.00000 0.00057 0.00057 -1.53278 D67 1.21975 0.00000 0.00000 0.00018 0.00018 1.21993 D68 1.01155 0.00000 0.00000 0.00010 0.00010 1.01165 D69 2.73671 0.00000 0.00000 0.00055 0.00055 2.73726 D70 -0.79337 0.00001 0.00000 0.00015 0.00015 -0.79322 D71 1.19645 0.00000 0.00000 -0.00004 -0.00004 1.19640 D72 -1.77622 0.00001 0.00000 0.00015 0.00015 -1.77606 D73 -0.59911 0.00000 0.00000 -0.00055 -0.00055 -0.59966 D74 2.71141 0.00001 0.00000 -0.00035 -0.00035 2.71106 D75 2.94914 -0.00001 0.00000 -0.00014 -0.00014 2.94900 D76 -0.02352 0.00000 0.00000 0.00006 0.00006 -0.02346 D77 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D78 -2.97335 0.00001 0.00000 0.00022 0.00022 -2.97313 D79 2.97328 -0.00001 0.00000 -0.00017 -0.00017 2.97311 D80 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D81 -1.19659 0.00000 0.00000 0.00015 0.00015 -1.19644 D82 0.59923 0.00000 0.00000 0.00047 0.00047 0.59970 D83 -2.94940 0.00001 0.00000 0.00032 0.00032 -2.94908 D84 1.77605 -0.00001 0.00000 -0.00003 -0.00003 1.77602 D85 -2.71132 -0.00001 0.00000 0.00029 0.00029 -2.71103 D86 0.02324 0.00000 0.00000 0.00014 0.00014 0.02338 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy= 7.840203D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2205 -DE/DX = 0.0 ! ! R7 R(4,5) 1.41 -DE/DX = -0.0001 ! ! R8 R(4,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(4,12) 2.171 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R11 R(5,15) 2.1706 -DE/DX = 0.0001 ! ! R12 R(10,11) 1.5221 -DE/DX = 0.0 ! ! R13 R(10,15) 1.4898 -DE/DX = 0.0 ! ! R14 R(10,16) 1.124 -DE/DX = 0.0 ! ! R15 R(10,22) 1.1262 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4898 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1262 -DE/DX = 0.0 ! ! R18 R(11,23) 1.124 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3943 -DE/DX = -0.0001 ! ! R20 R(12,18) 1.1022 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3968 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0995 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3943 -DE/DX = -0.0001 ! ! R24 R(14,20) 1.0995 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0497 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.1015 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.8487 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.917 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0497 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.1 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.8502 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9884 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.4134 -DE/DX = 0.0 ! ! A10 A(3,4,12) 99.5953 -DE/DX = 0.0 ! ! A11 A(5,4,7) 125.9925 -DE/DX = 0.0 ! ! A12 A(5,4,12) 107.4363 -DE/DX = 0.0 ! ! A13 A(7,4,12) 89.5894 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9866 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.4102 -DE/DX = 0.0 ! ! A16 A(1,5,15) 99.5963 -DE/DX = 0.0 ! ! A17 A(4,5,6) 125.9891 -DE/DX = 0.0 ! ! A18 A(4,5,15) 107.4414 -DE/DX = 0.0 ! ! A19 A(6,5,15) 89.5991 -DE/DX = 0.0 ! ! A20 A(11,10,15) 113.5211 -DE/DX = 0.0 ! ! A21 A(11,10,16) 110.0238 -DE/DX = 0.0 ! ! A22 A(11,10,22) 109.1564 -DE/DX = 0.0 ! ! A23 A(15,10,16) 110.2445 -DE/DX = 0.0 ! ! A24 A(15,10,22) 107.3142 -DE/DX = 0.0 ! ! A25 A(16,10,22) 106.2855 -DE/DX = 0.0 ! ! A26 A(10,11,12) 113.5212 -DE/DX = 0.0 ! ! A27 A(10,11,17) 109.1564 -DE/DX = 0.0 ! ! A28 A(10,11,23) 110.0241 -DE/DX = 0.0 ! ! A29 A(12,11,17) 107.3141 -DE/DX = 0.0 ! ! A30 A(12,11,23) 110.2445 -DE/DX = 0.0 ! ! A31 A(17,11,23) 106.2852 -DE/DX = 0.0 ! ! A32 A(4,12,11) 99.7798 -DE/DX = 0.0 ! ! A33 A(4,12,13) 92.7191 -DE/DX = 0.0 ! ! A34 A(4,12,18) 97.565 -DE/DX = 0.0 ! ! A35 A(11,12,13) 119.7043 -DE/DX = 0.0 ! ! A36 A(11,12,18) 115.8561 -DE/DX = 0.0 ! ! A37 A(13,12,18) 120.4836 -DE/DX = 0.0 ! ! A38 A(12,13,14) 118.1209 -DE/DX = 0.0 ! ! A39 A(12,13,19) 120.7695 -DE/DX = 0.0 ! ! A40 A(14,13,19) 120.3904 -DE/DX = 0.0 ! ! A41 A(13,14,15) 118.1201 -DE/DX = 0.0 ! ! A42 A(13,14,20) 120.3911 -DE/DX = 0.0 ! ! A43 A(15,14,20) 120.7694 -DE/DX = 0.0 ! ! A44 A(5,15,10) 99.789 -DE/DX = 0.0 ! ! A45 A(5,15,14) 92.7272 -DE/DX = 0.0 ! ! A46 A(5,15,21) 97.5668 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.701 -DE/DX = 0.0 ! ! A48 A(10,15,21) 115.8538 -DE/DX = 0.0 ! ! A49 A(14,15,21) 120.4817 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.9242 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 178.9413 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.5699 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 153.6637 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) -111.1148 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -179.2598 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) -26.1659 -DE/DX = 0.0 ! ! D8 D(9,1,5,15) 69.0556 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9229 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -178.9432 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.5664 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -153.677 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 111.1128 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 179.264 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 26.1533 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -69.0568 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0021 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -151.1639 -DE/DX = 0.0 ! ! D19 D(3,4,5,15) 106.1796 -DE/DX = 0.0 ! ! D20 D(7,4,5,1) 151.1776 -DE/DX = 0.0 ! ! D21 D(7,4,5,6) 0.0158 -DE/DX = 0.0 ! ! D22 D(7,4,5,15) -102.6407 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) -106.1812 -DE/DX = 0.0 ! ! D24 D(12,4,5,6) 102.657 -DE/DX = 0.0 ! ! D25 D(12,4,5,15) 0.0004 -DE/DX = 0.0 ! ! D26 D(3,4,12,11) -49.9254 -DE/DX = 0.0 ! ! D27 D(3,4,12,13) -170.6948 -DE/DX = 0.0 ! ! D28 D(3,4,12,18) 68.0648 -DE/DX = 0.0 ! ! D29 D(5,4,12,11) 61.4016 -DE/DX = 0.0 ! ! D30 D(5,4,12,13) -59.3678 -DE/DX = 0.0 ! ! D31 D(5,4,12,18) 179.3918 -DE/DX = 0.0 ! ! D32 D(7,4,12,11) -170.7373 -DE/DX = 0.0 ! ! D33 D(7,4,12,13) 68.4933 -DE/DX = 0.0 ! ! D34 D(7,4,12,18) -52.7471 -DE/DX = 0.0 ! ! D35 D(1,5,15,10) 49.9244 -DE/DX = 0.0 ! ! D36 D(1,5,15,14) 170.6937 -DE/DX = 0.0 ! ! D37 D(1,5,15,21) -68.0661 -DE/DX = 0.0 ! ! D38 D(4,5,15,10) -61.4026 -DE/DX = 0.0 ! ! D39 D(4,5,15,14) 59.3666 -DE/DX = 0.0 ! ! D40 D(4,5,15,21) -179.3932 -DE/DX = 0.0 ! ! D41 D(6,5,15,10) 170.7349 -DE/DX = 0.0 ! ! D42 D(6,5,15,14) -68.4958 -DE/DX = 0.0 ! ! D43 D(6,5,15,21) 52.7444 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0064 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) 119.6632 -DE/DX = 0.0 ! ! D46 D(15,10,11,23) -124.0696 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 124.0819 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) -116.2613 -DE/DX = 0.0 ! ! D49 D(16,10,11,23) 0.0059 -DE/DX = 0.0 ! ! D50 D(22,10,11,12) -119.6506 -DE/DX = 0.0 ! ! D51 D(22,10,11,17) 0.0062 -DE/DX = 0.0 ! ! D52 D(22,10,11,23) 116.2735 -DE/DX = 0.0 ! ! D53 D(11,10,15,5) 66.0024 -DE/DX = 0.0 ! ! D54 D(11,10,15,14) -32.8564 -DE/DX = 0.0 ! ! D55 D(11,10,15,21) 169.4228 -DE/DX = 0.0 ! ! D56 D(16,10,15,5) -57.9532 -DE/DX = 0.0 ! ! D57 D(16,10,15,14) -156.8121 -DE/DX = 0.0 ! ! D58 D(16,10,15,21) 45.4672 -DE/DX = 0.0 ! ! D59 D(22,10,15,5) -173.2969 -DE/DX = 0.0 ! ! D60 D(22,10,15,14) 87.8443 -DE/DX = 0.0 ! ! D61 D(22,10,15,21) -69.8764 -DE/DX = 0.0 ! ! D62 D(10,11,12,4) -65.9988 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 32.8458 -DE/DX = 0.0 ! ! D64 D(10,11,12,18) -169.4129 -DE/DX = 0.0 ! ! D65 D(17,11,12,4) 173.3006 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) -87.8548 -DE/DX = 0.0 ! ! D67 D(17,11,12,18) 69.8864 -DE/DX = 0.0 ! ! D68 D(23,11,12,4) 57.9574 -DE/DX = 0.0 ! ! D69 D(23,11,12,13) 156.802 -DE/DX = 0.0 ! ! D70 D(23,11,12,18) -45.4567 -DE/DX = 0.0 ! ! D71 D(4,12,13,14) 68.5513 -DE/DX = 0.0 ! ! D72 D(4,12,13,19) -101.7697 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -34.3266 -DE/DX = 0.0 ! ! D74 D(11,12,13,19) 155.3524 -DE/DX = 0.0 ! ! D75 D(18,12,13,14) 168.9733 -DE/DX = 0.0 ! ! D76 D(18,12,13,19) -1.3477 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) -0.0027 -DE/DX = 0.0 ! ! D78 D(12,13,14,20) -170.3605 -DE/DX = 0.0 ! ! D79 D(19,13,14,15) 170.3564 -DE/DX = 0.0 ! ! D80 D(19,13,14,20) -0.0014 -DE/DX = 0.0 ! ! D81 D(13,14,15,5) -68.5596 -DE/DX = 0.0 ! ! D82 D(13,14,15,10) 34.3332 -DE/DX = 0.0 ! ! D83 D(13,14,15,21) -168.9883 -DE/DX = 0.0 ! ! D84 D(20,14,15,5) 101.7602 -DE/DX = 0.0 ! ! D85 D(20,14,15,10) -155.347 -DE/DX = 0.0 ! ! D86 D(20,14,15,21) 1.3315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428655 1.137233 -0.237994 2 8 0 -2.078900 -0.003816 0.274092 3 6 0 -1.424846 -1.142398 -0.238683 4 6 0 -0.292595 -0.705453 -1.099983 5 6 0 -0.294909 0.704573 -1.099549 6 1 0 0.062438 1.347448 -1.907485 7 1 0 0.067063 -1.346698 -1.908171 8 8 0 -1.883878 -2.222230 0.097385 9 8 0 -1.891284 2.215340 0.098675 10 6 0 0.963233 0.761986 1.439034 11 6 0 0.965849 -0.760089 1.438688 12 6 0 1.371889 -1.353639 0.134003 13 6 0 2.306309 -0.694662 -0.663888 14 6 0 2.303867 0.702165 -0.663588 15 6 0 1.367089 1.357524 0.134560 16 1 0 -0.048243 1.145054 1.744961 17 1 0 1.693293 -1.128565 2.215414 18 1 0 1.215021 -2.439737 0.030399 19 1 0 2.915581 -1.249661 -1.391648 20 1 0 2.911208 1.259612 -1.391089 21 1 0 1.206619 2.443160 0.031566 22 1 0 1.689489 1.132607 2.215848 23 1 0 -0.044335 -1.146777 1.744334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409625 0.000000 3 C 2.279634 1.409643 0.000000 4 C 2.330053 2.360352 1.488204 0.000000 5 C 1.488238 2.360366 2.330054 1.410028 0.000000 6 H 2.248277 3.342233 3.346080 2.234392 1.092587 7 H 3.346129 3.342269 2.248271 1.092574 2.234415 8 O 3.406714 2.233969 1.220528 2.503295 3.538877 9 O 1.220527 2.233971 3.406726 3.538872 2.503312 10 C 2.945228 3.346359 3.484873 3.190155 2.833835 11 C 3.484931 3.346450 2.945363 2.833993 3.190202 12 C 3.766414 3.708043 2.829354 2.171030 2.921661 13 C 4.181768 4.537304 3.781903 2.635260 2.985631 14 C 3.781817 4.537213 4.181658 2.985539 2.635091 15 C 2.829048 3.707770 3.766142 2.921390 2.170624 16 H 2.416135 2.758065 3.326006 3.402615 2.888962 17 H 4.571609 4.388989 3.968070 3.887754 4.278121 18 H 4.455981 4.104023 2.953708 2.560939 3.666518 19 H 5.089260 5.410328 4.492231 3.267051 3.769827 20 H 4.492106 5.410199 5.089112 3.769691 3.266841 21 H 2.953435 4.103796 4.455768 3.666307 2.560603 22 H 3.967894 4.388921 4.571592 4.278067 3.887531 23 H 3.326059 2.758156 2.416235 2.889038 3.402639 6 7 8 9 10 6 H 0.000000 7 H 2.694150 0.000000 8 O 4.533239 2.931720 0.000000 9 O 2.931713 4.533285 4.437577 0.000000 10 C 3.514739 4.056286 4.337236 3.472329 0.000000 11 C 4.056444 3.514740 3.472449 4.337282 1.522077 12 C 3.630181 2.423447 3.369838 4.836027 2.519122 13 C 3.278980 2.643410 4.524452 5.164242 2.889283 14 C 2.643422 3.278738 5.164144 4.524383 2.494373 15 C 2.423256 3.629826 4.835785 3.369589 1.489771 16 H 3.659723 4.423516 4.174046 2.693059 1.124018 17 H 5.078250 4.438036 4.298640 5.339613 2.170238 18 H 4.407563 2.504116 3.107245 5.596743 3.506947 19 H 3.892492 2.896596 5.118390 6.110093 3.983861 20 H 2.896528 3.892222 6.109962 5.118275 3.471575 21 H 2.503928 4.407289 5.596550 3.106993 2.206025 22 H 4.437942 5.078066 5.339642 4.298449 1.126165 23 H 4.423612 3.659669 2.693132 4.174116 2.179857 11 12 13 14 15 11 C 0.000000 12 C 1.489756 0.000000 13 C 2.494381 1.394282 0.000000 14 C 2.889298 2.393965 1.396829 0.000000 15 C 2.519132 2.711168 2.393976 1.394306 0.000000 16 H 2.179852 3.294757 3.838101 3.395539 2.154460 17 H 1.126167 2.118072 2.975641 3.465982 3.258374 18 H 2.206033 1.102247 2.172148 3.396874 3.801732 19 H 3.471590 2.172880 1.099487 2.171149 3.394783 20 H 3.983874 3.394775 2.171155 1.099485 2.172900 21 H 3.506959 3.801775 3.396896 2.172155 1.102254 22 H 2.170237 3.258277 3.465870 2.975549 2.118086 23 H 1.124019 2.154448 3.395507 3.838063 3.294695 16 17 18 19 20 16 H 0.000000 17 H 2.902346 0.000000 18 H 4.169686 2.592723 0.000000 19 H 4.935304 3.810453 2.516029 0.000000 20 H 4.313500 4.493726 4.310784 2.509277 0.000000 21 H 2.489072 4.214648 4.882904 4.310803 2.516020 22 H 1.800445 2.261175 4.214611 4.493610 3.810344 23 H 2.291834 1.800443 2.489035 4.313475 4.935263 21 22 23 21 H 0.000000 22 H 2.592643 0.000000 23 H 4.169665 2.902423 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425313 -1.139741 -0.238356 2 8 0 2.077414 0.000126 0.274002 3 6 0 1.425175 1.139893 -0.238452 4 6 0 0.292187 0.704996 -1.099821 5 6 0 0.292232 -0.705032 -1.099754 6 1 0 -0.066181 -1.347120 -1.907844 7 1 0 -0.066468 1.347030 -1.907828 8 8 0 1.885957 2.218897 0.097880 9 8 0 1.886218 -2.218679 0.098014 10 6 0 -0.965903 -0.761081 1.438863 11 6 0 -0.966069 0.760996 1.438914 12 6 0 -1.371202 1.355539 0.134400 13 6 0 -2.306713 0.698276 -0.663627 14 6 0 -2.306521 -0.698553 -0.663691 15 6 0 -1.370768 -1.355628 0.134250 16 1 0 0.044967 -1.145856 1.744650 17 1 0 -1.692888 1.130440 2.215764 18 1 0 -1.212590 2.441410 0.031072 19 1 0 -2.915119 1.254445 -1.391218 20 1 0 -2.914786 -1.254833 -1.391314 21 1 0 -1.212049 -2.441494 0.030967 22 1 0 -1.692725 -1.130735 2.215608 23 1 0 0.044748 1.145978 1.744621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200567 0.8807487 0.6753437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45665 -1.44459 -1.36914 -1.23241 Alpha occ. eigenvalues -- -1.19011 -1.18108 -0.97165 -0.89236 -0.86944 Alpha occ. eigenvalues -- -0.83228 -0.81031 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64678 -0.63205 -0.59051 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55532 -0.54828 -0.54278 -0.52984 -0.52323 Alpha occ. eigenvalues -- -0.48016 -0.46963 -0.45537 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42545 -0.36671 -0.34271 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03386 0.05258 0.06309 Alpha virt. eigenvalues -- 0.06700 0.09312 0.10604 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12348 0.12756 0.13251 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15449 0.15536 0.15771 Alpha virt. eigenvalues -- 0.15897 0.16389 0.17570 0.18173 0.19092 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677302 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677287 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205193 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205029 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829348 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829334 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263221 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263214 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151478 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151484 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080831 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148990 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148934 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080895 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892533 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897101 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861890 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859935 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859936 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861895 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897107 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892529 Mulliken charges: 1 1 C 0.322698 2 O -0.264532 3 C 0.322713 4 C -0.205193 5 C -0.205029 6 H 0.170652 7 H 0.170666 8 O -0.263221 9 O -0.263214 10 C -0.151478 11 C -0.151484 12 C -0.080831 13 C -0.148990 14 C -0.148934 15 C -0.080895 16 H 0.107467 17 H 0.102899 18 H 0.138110 19 H 0.140065 20 H 0.140064 21 H 0.138105 22 H 0.102893 23 H 0.107471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322698 2 O -0.264532 3 C 0.322713 4 C -0.034527 5 C -0.034378 8 O -0.263221 9 O -0.263214 10 C 0.058881 11 C 0.058885 12 C 0.057280 13 C -0.008925 14 C -0.008870 15 C 0.057210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2704 Y= -0.0005 Z= -1.7792 Tot= 5.5626 N-N= 4.705504291547D+02 E-N=-8.432524162724D+02 KE=-4.715025756905D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RAM1|ZDO|C10H10O3|IR511|03-Dec-2013 |0||# opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity| |Title Card Required||0,1|C,-1.4286554085,1.1372328308,-0.2379941539|O ,-2.0788995742,-0.0038164392,0.2740921174|C,-1.4248464175,-1.142398316 1,-0.238683349|C,-0.2925946783,-0.7054527793,-1.0999830371|C,-0.294909 0101,0.7045731078,-1.0995485739|H,0.0624375018,1.3474480796,-1.9074852 749|H,0.0670628451,-1.3466982276,-1.908171447|O,-1.8838780818,-2.22223 04971,0.0973851266|O,-1.8912838019,2.2153398575,0.0986750456|C,0.96323 33975,0.7619858233,1.4390340508|C,0.9658492978,-0.7600885244,1.4386880 036|C,1.3718887017,-1.3536391782,0.1340034438|C,2.3063091177,-0.694662 1124,-0.6638876441|C,2.3038673308,0.7021648797,-0.6635883632|C,1.36708 91709,1.357524057,0.1345602067|H,-0.0482430718,1.1450535908,1.74496079 83|H,1.6932925602,-1.128564504,2.2154143798|H,1.2150208426,-2.43973676 84,0.0303986077|H,2.9155807885,-1.2496612735,-1.39164787|H,2.911207802 7,1.2596122121,-1.391089397|H,1.2066185301,2.4431598647,0.0315663517|H ,1.6894889735,1.1326071649,2.2158476618|H,-0.0443345768,-1.1467770082, 1.7443343763||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504199|RMSD=2. 200e-009|RMSF=3.478e-005|Dipole=2.0735033,0.0037114,-0.7000579|PG=C01 [X(C10H10O3)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:52:07 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_AM1_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4286554085,1.1372328308,-0.2379941539 O,0,-2.0788995742,-0.0038164392,0.2740921174 C,0,-1.4248464175,-1.1423983161,-0.238683349 C,0,-0.2925946783,-0.7054527793,-1.0999830371 C,0,-0.2949090101,0.7045731078,-1.0995485739 H,0,0.0624375018,1.3474480796,-1.9074852749 H,0,0.0670628451,-1.3466982276,-1.908171447 O,0,-1.8838780818,-2.2222304971,0.0973851266 O,0,-1.8912838019,2.2153398575,0.0986750456 C,0,0.9632333975,0.7619858233,1.4390340508 C,0,0.9658492978,-0.7600885244,1.4386880036 C,0,1.3718887017,-1.3536391782,0.1340034438 C,0,2.3063091177,-0.6946621124,-0.6638876441 C,0,2.3038673308,0.7021648797,-0.6635883632 C,0,1.3670891709,1.357524057,0.1345602067 H,0,-0.0482430718,1.1450535908,1.7449607983 H,0,1.6932925602,-1.128564504,2.2154143798 H,0,1.2150208426,-2.4397367684,0.0303986077 H,0,2.9155807885,-1.2496612735,-1.39164787 H,0,2.9112078027,1.2596122121,-1.391089397 H,0,1.2066185301,2.4431598647,0.0315663517 H,0,1.6894889735,1.1326071649,2.2158476618 H,0,-0.0443345768,-1.1467770082,1.7443343763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4882 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4096 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2205 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.41 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.171 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.1706 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5221 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.4898 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.124 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4898 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.124 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3943 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.1022 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3968 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0995 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3943 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0497 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.1015 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.8487 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.917 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0497 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.1 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.8502 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.9884 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.4134 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 99.5953 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 125.9925 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 107.4363 calculate D2E/DX2 analytically ! ! A13 A(7,4,12) 89.5894 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.9866 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 120.4102 calculate D2E/DX2 analytically ! ! A16 A(1,5,15) 99.5963 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 125.9891 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 107.4414 calculate D2E/DX2 analytically ! ! A19 A(6,5,15) 89.5991 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 113.5211 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 110.0238 calculate D2E/DX2 analytically ! ! A22 A(11,10,22) 109.1564 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 110.2445 calculate D2E/DX2 analytically ! ! A24 A(15,10,22) 107.3142 calculate D2E/DX2 analytically ! ! A25 A(16,10,22) 106.2855 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 113.5212 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 109.1564 calculate D2E/DX2 analytically ! ! A28 A(10,11,23) 110.0241 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 107.3141 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 110.2445 calculate D2E/DX2 analytically ! ! A31 A(17,11,23) 106.2852 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 99.7798 calculate D2E/DX2 analytically ! ! A33 A(4,12,13) 92.7191 calculate D2E/DX2 analytically ! ! A34 A(4,12,18) 97.565 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 119.7043 calculate D2E/DX2 analytically ! ! A36 A(11,12,18) 115.8561 calculate D2E/DX2 analytically ! ! A37 A(13,12,18) 120.4836 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 118.1209 calculate D2E/DX2 analytically ! ! A39 A(12,13,19) 120.7695 calculate D2E/DX2 analytically ! ! A40 A(14,13,19) 120.3904 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 118.1201 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 120.3911 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 120.7694 calculate D2E/DX2 analytically ! ! A44 A(5,15,10) 99.789 calculate D2E/DX2 analytically ! ! A45 A(5,15,14) 92.7272 calculate D2E/DX2 analytically ! ! A46 A(5,15,21) 97.5668 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 119.701 calculate D2E/DX2 analytically ! ! A48 A(10,15,21) 115.8538 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 120.4817 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.9242 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 178.9413 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.5699 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 153.6637 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,15) -111.1148 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -179.2598 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) -26.1659 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,15) 69.0556 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9229 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -178.9432 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.5664 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) -153.677 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 111.1128 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 179.264 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) 26.1533 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,12) -69.0568 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0021 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -151.1639 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,15) 106.1796 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,1) 151.1776 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,6) 0.0158 calculate D2E/DX2 analytically ! ! D22 D(7,4,5,15) -102.6407 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,1) -106.1812 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,6) 102.657 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,15) 0.0004 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,11) -49.9254 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,13) -170.6948 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,18) 68.0648 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,11) 61.4016 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,13) -59.3678 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,18) 179.3918 calculate D2E/DX2 analytically ! ! D32 D(7,4,12,11) -170.7373 calculate D2E/DX2 analytically ! ! D33 D(7,4,12,13) 68.4933 calculate D2E/DX2 analytically ! ! D34 D(7,4,12,18) -52.7471 calculate D2E/DX2 analytically ! ! D35 D(1,5,15,10) 49.9244 calculate D2E/DX2 analytically ! ! D36 D(1,5,15,14) 170.6937 calculate D2E/DX2 analytically ! ! D37 D(1,5,15,21) -68.0661 calculate D2E/DX2 analytically ! ! D38 D(4,5,15,10) -61.4026 calculate D2E/DX2 analytically ! ! D39 D(4,5,15,14) 59.3666 calculate D2E/DX2 analytically ! ! D40 D(4,5,15,21) -179.3932 calculate D2E/DX2 analytically ! ! D41 D(6,5,15,10) 170.7349 calculate D2E/DX2 analytically ! ! D42 D(6,5,15,14) -68.4958 calculate D2E/DX2 analytically ! ! D43 D(6,5,15,21) 52.7444 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) 0.0064 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) 119.6632 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,23) -124.0696 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,12) 124.0819 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,17) -116.2613 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,23) 0.0059 calculate D2E/DX2 analytically ! ! D50 D(22,10,11,12) -119.6506 calculate D2E/DX2 analytically ! ! D51 D(22,10,11,17) 0.0062 calculate D2E/DX2 analytically ! ! D52 D(22,10,11,23) 116.2735 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,5) 66.0024 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,14) -32.8564 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,21) 169.4228 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,5) -57.9532 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,14) -156.8121 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,21) 45.4672 calculate D2E/DX2 analytically ! ! D59 D(22,10,15,5) -173.2969 calculate D2E/DX2 analytically ! ! D60 D(22,10,15,14) 87.8443 calculate D2E/DX2 analytically ! ! D61 D(22,10,15,21) -69.8764 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,4) -65.9988 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 32.8458 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,18) -169.4129 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,4) 173.3006 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,13) -87.8548 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,18) 69.8864 calculate D2E/DX2 analytically ! ! D68 D(23,11,12,4) 57.9574 calculate D2E/DX2 analytically ! ! D69 D(23,11,12,13) 156.802 calculate D2E/DX2 analytically ! ! D70 D(23,11,12,18) -45.4567 calculate D2E/DX2 analytically ! ! D71 D(4,12,13,14) 68.5513 calculate D2E/DX2 analytically ! ! D72 D(4,12,13,19) -101.7697 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,14) -34.3266 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,19) 155.3524 calculate D2E/DX2 analytically ! ! D75 D(18,12,13,14) 168.9733 calculate D2E/DX2 analytically ! ! D76 D(18,12,13,19) -1.3477 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) -0.0027 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,20) -170.3605 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,15) 170.3564 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,20) -0.0014 calculate D2E/DX2 analytically ! ! D81 D(13,14,15,5) -68.5596 calculate D2E/DX2 analytically ! ! D82 D(13,14,15,10) 34.3332 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,21) -168.9883 calculate D2E/DX2 analytically ! ! D84 D(20,14,15,5) 101.7602 calculate D2E/DX2 analytically ! ! D85 D(20,14,15,10) -155.347 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,21) 1.3315 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428655 1.137233 -0.237994 2 8 0 -2.078900 -0.003816 0.274092 3 6 0 -1.424846 -1.142398 -0.238683 4 6 0 -0.292595 -0.705453 -1.099983 5 6 0 -0.294909 0.704573 -1.099549 6 1 0 0.062438 1.347448 -1.907485 7 1 0 0.067063 -1.346698 -1.908171 8 8 0 -1.883878 -2.222230 0.097385 9 8 0 -1.891284 2.215340 0.098675 10 6 0 0.963233 0.761986 1.439034 11 6 0 0.965849 -0.760089 1.438688 12 6 0 1.371889 -1.353639 0.134003 13 6 0 2.306309 -0.694662 -0.663888 14 6 0 2.303867 0.702165 -0.663588 15 6 0 1.367089 1.357524 0.134560 16 1 0 -0.048243 1.145054 1.744961 17 1 0 1.693293 -1.128565 2.215414 18 1 0 1.215021 -2.439737 0.030399 19 1 0 2.915581 -1.249661 -1.391648 20 1 0 2.911208 1.259612 -1.391089 21 1 0 1.206619 2.443160 0.031566 22 1 0 1.689489 1.132607 2.215848 23 1 0 -0.044335 -1.146777 1.744334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409625 0.000000 3 C 2.279634 1.409643 0.000000 4 C 2.330053 2.360352 1.488204 0.000000 5 C 1.488238 2.360366 2.330054 1.410028 0.000000 6 H 2.248277 3.342233 3.346080 2.234392 1.092587 7 H 3.346129 3.342269 2.248271 1.092574 2.234415 8 O 3.406714 2.233969 1.220528 2.503295 3.538877 9 O 1.220527 2.233971 3.406726 3.538872 2.503312 10 C 2.945228 3.346359 3.484873 3.190155 2.833835 11 C 3.484931 3.346450 2.945363 2.833993 3.190202 12 C 3.766414 3.708043 2.829354 2.171030 2.921661 13 C 4.181768 4.537304 3.781903 2.635260 2.985631 14 C 3.781817 4.537213 4.181658 2.985539 2.635091 15 C 2.829048 3.707770 3.766142 2.921390 2.170624 16 H 2.416135 2.758065 3.326006 3.402615 2.888962 17 H 4.571609 4.388989 3.968070 3.887754 4.278121 18 H 4.455981 4.104023 2.953708 2.560939 3.666518 19 H 5.089260 5.410328 4.492231 3.267051 3.769827 20 H 4.492106 5.410199 5.089112 3.769691 3.266841 21 H 2.953435 4.103796 4.455768 3.666307 2.560603 22 H 3.967894 4.388921 4.571592 4.278067 3.887531 23 H 3.326059 2.758156 2.416235 2.889038 3.402639 6 7 8 9 10 6 H 0.000000 7 H 2.694150 0.000000 8 O 4.533239 2.931720 0.000000 9 O 2.931713 4.533285 4.437577 0.000000 10 C 3.514739 4.056286 4.337236 3.472329 0.000000 11 C 4.056444 3.514740 3.472449 4.337282 1.522077 12 C 3.630181 2.423447 3.369838 4.836027 2.519122 13 C 3.278980 2.643410 4.524452 5.164242 2.889283 14 C 2.643422 3.278738 5.164144 4.524383 2.494373 15 C 2.423256 3.629826 4.835785 3.369589 1.489771 16 H 3.659723 4.423516 4.174046 2.693059 1.124018 17 H 5.078250 4.438036 4.298640 5.339613 2.170238 18 H 4.407563 2.504116 3.107245 5.596743 3.506947 19 H 3.892492 2.896596 5.118390 6.110093 3.983861 20 H 2.896528 3.892222 6.109962 5.118275 3.471575 21 H 2.503928 4.407289 5.596550 3.106993 2.206025 22 H 4.437942 5.078066 5.339642 4.298449 1.126165 23 H 4.423612 3.659669 2.693132 4.174116 2.179857 11 12 13 14 15 11 C 0.000000 12 C 1.489756 0.000000 13 C 2.494381 1.394282 0.000000 14 C 2.889298 2.393965 1.396829 0.000000 15 C 2.519132 2.711168 2.393976 1.394306 0.000000 16 H 2.179852 3.294757 3.838101 3.395539 2.154460 17 H 1.126167 2.118072 2.975641 3.465982 3.258374 18 H 2.206033 1.102247 2.172148 3.396874 3.801732 19 H 3.471590 2.172880 1.099487 2.171149 3.394783 20 H 3.983874 3.394775 2.171155 1.099485 2.172900 21 H 3.506959 3.801775 3.396896 2.172155 1.102254 22 H 2.170237 3.258277 3.465870 2.975549 2.118086 23 H 1.124019 2.154448 3.395507 3.838063 3.294695 16 17 18 19 20 16 H 0.000000 17 H 2.902346 0.000000 18 H 4.169686 2.592723 0.000000 19 H 4.935304 3.810453 2.516029 0.000000 20 H 4.313500 4.493726 4.310784 2.509277 0.000000 21 H 2.489072 4.214648 4.882904 4.310803 2.516020 22 H 1.800445 2.261175 4.214611 4.493610 3.810344 23 H 2.291834 1.800443 2.489035 4.313475 4.935263 21 22 23 21 H 0.000000 22 H 2.592643 0.000000 23 H 4.169665 2.902423 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425313 -1.139741 -0.238356 2 8 0 2.077414 0.000126 0.274002 3 6 0 1.425175 1.139893 -0.238452 4 6 0 0.292187 0.704996 -1.099821 5 6 0 0.292232 -0.705032 -1.099754 6 1 0 -0.066181 -1.347120 -1.907844 7 1 0 -0.066468 1.347030 -1.907828 8 8 0 1.885957 2.218897 0.097880 9 8 0 1.886218 -2.218679 0.098014 10 6 0 -0.965903 -0.761081 1.438863 11 6 0 -0.966069 0.760996 1.438914 12 6 0 -1.371202 1.355539 0.134400 13 6 0 -2.306713 0.698276 -0.663627 14 6 0 -2.306521 -0.698553 -0.663691 15 6 0 -1.370768 -1.355628 0.134250 16 1 0 0.044967 -1.145856 1.744650 17 1 0 -1.692888 1.130440 2.215764 18 1 0 -1.212590 2.441410 0.031072 19 1 0 -2.915119 1.254445 -1.391218 20 1 0 -2.914786 -1.254833 -1.391314 21 1 0 -1.212049 -2.441494 0.030967 22 1 0 -1.692725 -1.130735 2.215608 23 1 0 0.044748 1.145978 1.744621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200567 0.8807487 0.6753437 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5504291547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS exo\TS exo_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504199285767E-01 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.58D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.60D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.76D-08 Max=5.28D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.72D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45665 -1.44459 -1.36914 -1.23241 Alpha occ. eigenvalues -- -1.19011 -1.18108 -0.97165 -0.89236 -0.86944 Alpha occ. eigenvalues -- -0.83228 -0.81031 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64678 -0.63205 -0.59051 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55532 -0.54828 -0.54278 -0.52984 -0.52323 Alpha occ. eigenvalues -- -0.48016 -0.46963 -0.45537 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42545 -0.36671 -0.34271 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03386 0.05258 0.06309 Alpha virt. eigenvalues -- 0.06700 0.09312 0.10604 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12348 0.12756 0.13251 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15449 0.15536 0.15771 Alpha virt. eigenvalues -- 0.15897 0.16389 0.17570 0.18173 0.19092 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677302 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677287 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205193 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205029 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829348 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829334 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263221 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263214 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151478 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151484 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080831 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148990 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148934 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080895 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892533 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897101 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861890 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859935 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859936 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861895 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897107 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892529 Mulliken charges: 1 1 C 0.322698 2 O -0.264532 3 C 0.322713 4 C -0.205193 5 C -0.205029 6 H 0.170652 7 H 0.170666 8 O -0.263221 9 O -0.263214 10 C -0.151478 11 C -0.151484 12 C -0.080831 13 C -0.148990 14 C -0.148934 15 C -0.080895 16 H 0.107467 17 H 0.102899 18 H 0.138110 19 H 0.140065 20 H 0.140064 21 H 0.138105 22 H 0.102893 23 H 0.107471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322698 2 O -0.264532 3 C 0.322713 4 C -0.034527 5 C -0.034378 8 O -0.263221 9 O -0.263214 10 C 0.058881 11 C 0.058885 12 C 0.057280 13 C -0.008925 14 C -0.008870 15 C 0.057210 APT charges: 1 1 C 1.154873 2 O -0.819534 3 C 1.155074 4 C -0.135950 5 C -0.135387 6 H 0.094442 7 H 0.094488 8 O -0.718131 9 O -0.718095 10 C -0.063038 11 C -0.063120 12 C -0.119847 13 C -0.157189 14 C -0.156921 15 C -0.120288 16 H 0.057089 17 H 0.058136 18 H 0.098423 19 H 0.140640 20 H 0.140642 21 H 0.098459 22 H 0.058118 23 H 0.057097 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.154873 2 O -0.819534 3 C 1.155074 4 C -0.041462 5 C -0.040945 8 O -0.718131 9 O -0.718095 10 C 0.052170 11 C 0.052113 12 C -0.021424 13 C -0.016549 14 C -0.016279 15 C -0.021829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2704 Y= -0.0005 Z= -1.7792 Tot= 5.5626 N-N= 4.705504291547D+02 E-N=-8.432524162721D+02 KE=-4.715025756913D+01 Exact polarizability: 112.783 0.002 122.754 7.105 0.003 70.261 Approx polarizability: 87.582 0.002 117.891 8.150 0.003 51.671 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 --- -811.2549 -2.8690 -2.1636 -0.0045 0.0777 0.6423 Low frequencies --- 3.3591 60.7997 123.7561 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3643247 16.5300765 8.9886538 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 -- -811.2549 60.7997 123.7561 Red. masses -- 7.0421 4.4888 7.1664 Frc consts -- 2.7307 0.0098 0.0647 IR Inten -- 97.3619 0.5526 0.0410 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 2 8 0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 4 6 0.25 -0.12 -0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 5 6 0.25 0.12 -0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 6 1 -0.28 -0.12 0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 7 1 -0.28 0.12 0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 8 8 -0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 9 8 -0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 10 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 11 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 12 6 -0.32 0.07 0.16 -0.10 0.04 -0.12 0.15 0.06 -0.03 13 6 0.05 0.09 0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 14 6 0.05 -0.09 0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 15 6 -0.32 -0.07 0.16 0.10 0.04 0.12 -0.15 0.06 0.03 16 1 0.02 -0.01 -0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 17 1 0.07 -0.03 0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 18 1 -0.04 0.02 0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 19 1 0.18 -0.05 -0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 20 1 0.18 0.05 -0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 21 1 -0.04 -0.02 0.05 0.16 0.04 0.22 -0.30 0.04 0.05 22 1 0.07 0.03 0.08 0.19 0.15 0.12 -0.02 0.09 0.05 23 1 0.02 0.01 -0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 4 5 6 A A A Frequencies -- 139.1388 167.4723 219.0319 Red. masses -- 8.3680 14.4042 4.4238 Frc consts -- 0.0954 0.2380 0.1250 IR Inten -- 4.1430 0.3681 0.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 2 8 0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 3 6 0.11 0.00 0.03 -0.11 0.00 0.06 0.04 0.07 0.03 4 6 -0.03 0.00 0.20 0.01 0.00 -0.09 0.01 0.10 0.00 5 6 -0.03 0.00 0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 6 1 -0.04 0.01 0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 7 1 -0.04 -0.01 0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 8 8 0.29 -0.01 -0.19 0.14 0.00 -0.29 0.04 0.05 0.08 9 8 0.29 0.01 -0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 10 6 -0.24 0.00 0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 11 6 -0.24 0.00 0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 12 6 -0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 13 6 -0.10 0.00 -0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 14 6 -0.10 0.00 -0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 15 6 -0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 16 1 -0.24 0.01 0.05 0.10 0.00 0.01 -0.22 -0.20 0.16 17 1 -0.26 0.01 0.02 0.10 0.00 0.00 0.24 0.18 -0.11 18 1 -0.18 0.00 0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 19 1 -0.05 0.00 -0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 20 1 -0.05 0.00 -0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 21 1 -0.18 0.00 0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 22 1 -0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 0.18 0.11 23 1 -0.24 -0.01 0.05 0.10 0.00 0.01 0.22 -0.20 -0.16 7 8 9 A A A Frequencies -- 234.6660 257.8133 359.4198 Red. masses -- 3.8315 1.9120 3.0042 Frc consts -- 0.1243 0.0749 0.2287 IR Inten -- 3.3498 0.1333 2.8143 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 0.06 2 8 0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 -0.01 3 6 0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 0.06 4 6 0.04 0.00 0.02 -0.01 0.01 0.01 -0.09 0.00 0.14 5 6 0.04 0.00 0.02 0.01 0.01 -0.01 -0.09 0.00 0.13 6 1 0.04 0.00 0.02 -0.04 0.01 0.01 -0.08 0.01 0.12 7 1 0.04 0.00 0.02 0.04 0.01 -0.01 -0.08 -0.01 0.12 8 8 0.06 -0.02 0.07 0.03 0.01 -0.03 -0.03 0.02 -0.03 9 8 0.06 0.02 0.07 -0.03 0.01 0.03 -0.03 -0.02 -0.03 10 6 0.13 0.00 -0.16 0.13 -0.04 -0.04 0.14 0.00 -0.05 11 6 0.13 0.00 -0.16 -0.13 -0.04 0.04 0.14 0.00 -0.05 12 6 -0.07 0.00 -0.10 0.09 -0.03 -0.03 -0.10 0.03 0.04 13 6 -0.22 0.00 0.08 0.07 0.02 -0.05 0.08 0.00 -0.12 14 6 -0.22 0.00 0.08 -0.07 0.02 0.05 0.08 0.00 -0.12 15 6 -0.07 0.00 -0.10 -0.09 -0.03 0.03 -0.10 -0.03 0.04 16 1 0.15 -0.01 -0.26 0.27 0.11 -0.28 0.20 0.00 -0.24 17 1 0.23 -0.01 -0.05 -0.40 -0.20 -0.14 0.33 -0.01 0.12 18 1 -0.09 0.00 -0.13 0.15 -0.03 -0.02 -0.23 0.06 0.12 19 1 -0.39 0.00 0.22 0.16 0.03 -0.12 0.20 -0.01 -0.24 20 1 -0.39 0.00 0.22 -0.16 0.03 0.12 0.20 0.01 -0.24 21 1 -0.09 0.00 -0.13 -0.15 -0.03 0.02 -0.23 -0.06 0.12 22 1 0.23 0.01 -0.05 0.41 -0.20 0.14 0.33 0.01 0.12 23 1 0.15 0.01 -0.27 -0.27 0.11 0.28 0.20 0.00 -0.24 10 11 12 A A A Frequencies -- 390.6042 446.7615 500.7829 Red. masses -- 11.0281 7.0510 2.1230 Frc consts -- 0.9913 0.8292 0.3137 IR Inten -- 19.5931 0.0292 0.0488 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 2 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 4 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 0.01 0.04 5 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 6 1 0.20 -0.02 0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 7 1 0.20 0.02 0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 8 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 9 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 0.02 0.01 0.03 10 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 11 6 -0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 0.02 12 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 13 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 14 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 15 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 16 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 17 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 0.17 0.01 0.16 18 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 19 1 -0.15 0.00 0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 20 1 -0.15 0.00 0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 21 1 0.12 0.03 -0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 22 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 23 1 -0.06 0.01 0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 13 14 15 A A A Frequencies -- 554.8764 581.8820 601.4726 Red. masses -- 6.2332 5.5740 5.5626 Frc consts -- 1.1307 1.1120 1.1857 IR Inten -- 17.4416 0.4728 1.3390 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 2 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 3 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 4 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 5 6 0.19 -0.14 0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 6 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 7 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 8 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 9 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 10 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 11 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 12 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 13 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 14 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 15 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 16 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 17 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 18 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 19 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 20 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 21 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 22 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 23 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 16 17 18 A A A Frequencies -- 674.2302 698.0874 734.6667 Red. masses -- 6.7847 12.1736 6.0702 Frc consts -- 1.8172 3.4953 1.9303 IR Inten -- 9.2672 0.8705 4.8410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 2 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 3 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 4 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 5 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 6 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 7 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 8 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 9 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 10 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 11 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 12 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 13 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 14 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 15 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 16 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 17 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 18 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 19 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 20 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 21 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 22 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 23 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 771.5512 802.1649 819.7468 Red. masses -- 5.8257 1.1450 1.2141 Frc consts -- 2.0433 0.4341 0.4807 IR Inten -- 7.5523 72.1391 0.4060 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 2 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 4 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 5 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 6 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 7 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 8 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 11 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 12 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 13 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 14 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 15 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 16 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 17 1 -0.05 -0.02 -0.06 0.06 0.04 0.03 -0.32 -0.26 -0.24 18 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.02 -0.03 0.01 19 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.05 20 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.05 21 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.02 0.03 0.01 22 1 0.05 -0.02 0.06 0.06 -0.04 0.03 -0.32 0.26 -0.24 23 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 22 23 24 A A A Frequencies -- 877.4392 891.9700 971.0932 Red. masses -- 1.5079 1.1532 1.4874 Frc consts -- 0.6840 0.5406 0.8264 IR Inten -- 1.2869 13.6424 1.0297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 4 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 5 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 6 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.40 0.16 -0.32 7 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 8 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 11 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 12 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 13 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 14 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 15 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 16 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 17 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 18 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 19 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 20 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 21 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 22 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 23 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 25 26 27 A A A Frequencies -- 976.7464 984.8605 996.8031 Red. masses -- 1.3223 1.4598 2.0539 Frc consts -- 0.7433 0.8343 1.2024 IR Inten -- 0.0567 2.7150 0.1069 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 2 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 4 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 5 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 6 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 7 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 8 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 11 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 12 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 13 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 14 6 0.02 -0.01 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 15 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 16 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 17 1 -0.03 -0.15 0.06 0.03 0.00 0.04 0.08 -0.14 0.13 18 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 19 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 20 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 21 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 22 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 23 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 28 29 30 A A A Frequencies -- 1059.1558 1063.8345 1068.9802 Red. masses -- 1.6384 2.0739 2.1185 Frc consts -- 1.0829 1.3829 1.4263 IR Inten -- 0.0563 1.9195 19.0595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 2 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 3 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 4 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 5 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 6 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 7 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 8 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 9 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 10 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 11 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 12 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 13 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 14 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 15 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 16 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.13 17 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 18 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 19 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 20 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 21 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 22 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 23 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.13 31 32 33 A A A Frequencies -- 1095.9753 1099.5401 1101.8019 Red. masses -- 1.1775 5.0648 1.6993 Frc consts -- 0.8334 3.6077 1.2154 IR Inten -- 3.1659 2.9012 9.3453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 -0.07 0.04 0.00 -0.01 0.00 2 8 0.02 0.00 0.01 0.23 0.00 0.17 0.00 0.03 0.00 3 6 -0.03 0.00 0.00 0.01 0.07 0.04 0.00 -0.01 0.00 4 6 0.05 -0.03 0.03 -0.23 0.01 -0.19 0.03 -0.02 -0.01 5 6 0.05 0.03 0.03 -0.23 -0.01 -0.19 -0.04 -0.02 0.01 6 1 -0.32 0.56 -0.22 -0.36 0.23 -0.33 0.11 0.09 -0.14 7 1 -0.32 -0.56 -0.22 -0.36 -0.23 -0.33 -0.11 0.09 0.14 8 8 -0.01 -0.03 -0.01 0.06 0.13 0.04 0.00 -0.01 0.00 9 8 -0.01 0.03 -0.01 0.06 -0.13 0.04 0.00 -0.01 0.00 10 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.01 -0.10 11 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.10 12 6 0.01 -0.01 -0.02 -0.01 0.02 0.02 0.06 0.08 -0.08 13 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 14 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 0.01 15 6 0.01 0.01 -0.02 -0.01 -0.02 0.02 -0.06 0.08 0.08 16 1 0.02 0.03 0.03 -0.01 0.00 0.00 -0.07 -0.26 -0.12 17 1 -0.01 0.11 -0.05 0.00 -0.10 0.04 0.12 -0.17 0.27 18 1 -0.13 0.01 -0.04 0.15 0.00 0.08 -0.15 0.11 -0.02 19 1 0.01 0.00 -0.01 -0.01 0.03 0.02 -0.15 -0.36 -0.20 20 1 0.01 0.00 -0.01 -0.01 -0.03 0.02 0.15 -0.36 0.20 21 1 -0.13 -0.01 -0.04 0.15 0.00 0.08 0.15 0.11 0.02 22 1 -0.01 -0.11 -0.05 0.00 0.10 0.04 -0.12 -0.17 -0.27 23 1 0.02 -0.03 0.03 -0.01 0.00 -0.01 0.07 -0.26 0.12 34 35 36 A A A Frequencies -- 1160.6333 1167.5170 1182.3761 Red. masses -- 1.1604 1.1564 1.2253 Frc consts -- 0.9209 0.9288 1.0092 IR Inten -- 1.3635 3.2348 0.6781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 6 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 7 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 11 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 12 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 13 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 14 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 15 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 16 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 17 1 -0.09 0.39 -0.29 -0.02 0.51 -0.17 0.05 -0.10 0.12 18 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 19 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 20 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 21 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.39 22 1 -0.09 -0.38 -0.29 0.02 0.51 0.17 0.05 0.10 0.12 23 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 37 38 39 A A A Frequencies -- 1198.7247 1203.0766 1208.2597 Red. masses -- 1.4850 1.5003 2.0139 Frc consts -- 1.2572 1.2794 1.7323 IR Inten -- 93.0970 0.8570 161.4383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 2 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 3 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 4 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 5 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 6 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 7 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 8 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 9 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 11 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 12 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 13 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 14 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 15 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 16 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 17 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 18 1 0.31 0.01 0.47 0.11 0.10 0.21 -0.25 -0.01 -0.42 19 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 20 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 21 1 -0.31 0.01 -0.47 0.11 -0.10 0.21 0.25 -0.01 0.42 22 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 23 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 40 41 42 A A A Frequencies -- 1242.7885 1303.9420 1335.9083 Red. masses -- 1.1071 2.6333 1.3207 Frc consts -- 1.0075 2.6379 1.3887 IR Inten -- 3.2038 0.0486 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.17 0.09 0.16 -0.01 0.00 -0.01 5 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 0.01 0.00 0.01 6 1 -0.05 0.00 0.02 0.21 -0.57 0.21 -0.02 0.03 0.00 7 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 0.02 0.03 0.00 8 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 10 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 11 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 12 6 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.07 13 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 0.06 0.02 14 6 -0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 -0.02 15 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 -0.07 16 1 0.06 0.40 0.28 0.01 0.05 0.02 0.05 0.23 0.16 17 1 0.07 -0.36 0.22 0.02 0.03 0.00 -0.02 0.22 -0.12 18 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 -0.31 19 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 -0.18 -0.39 -0.14 20 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 0.18 -0.39 0.14 21 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 0.31 22 1 0.07 0.36 0.22 -0.02 0.03 0.00 0.02 0.22 0.12 23 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 -0.05 0.23 -0.16 43 44 45 A A A Frequencies -- 1391.5027 1401.5375 1409.4504 Red. masses -- 8.1524 1.1166 3.4995 Frc consts -- 9.3005 1.2923 4.0960 IR Inten -- 220.3755 5.3812 1.5389 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 7 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 0.02 8 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 -0.01 0.01 -0.06 0.03 0.03 0.29 0.12 11 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 12 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 13 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 14 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 15 6 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 16 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 -0.05 -0.27 -0.27 17 1 0.10 0.08 0.05 0.35 0.25 0.19 -0.08 0.18 -0.19 18 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 19 1 0.00 0.00 0.02 0.03 0.06 0.02 0.04 0.11 -0.01 20 1 0.00 0.00 0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 21 1 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 22 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 -0.08 -0.18 -0.19 23 1 -0.06 0.04 0.13 -0.23 0.24 0.39 -0.05 0.27 -0.27 46 47 48 A A A Frequencies -- 1415.1915 1442.3932 1470.9315 Red. masses -- 1.1214 2.2877 6.0566 Frc consts -- 1.3232 2.8043 7.7208 IR Inten -- 3.2318 2.8763 95.7911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 2 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 6 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 7 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 11 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 12 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 13 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 14 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 15 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 0.02 -0.06 0.18 16 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 17 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 18 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 19 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 20 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 21 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 22 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 23 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 49 50 51 A A A Frequencies -- 1544.1143 1665.7505 1691.9732 Red. masses -- 4.5771 9.5869 8.3922 Frc consts -- 6.4299 15.6728 14.1551 IR Inten -- 1.9216 14.3524 17.1277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 5 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 6 1 0.06 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 7 1 0.06 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 11 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 12 6 0.17 0.01 0.22 -0.11 -0.12 -0.17 0.26 0.13 0.31 13 6 -0.09 0.24 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 14 6 -0.09 -0.24 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 15 6 0.17 -0.01 0.22 -0.11 0.12 -0.17 -0.26 0.13 -0.31 16 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 17 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 18 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 19 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 20 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 21 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 22 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 23 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 52 53 54 A A A Frequencies -- 2098.6598 2176.0485 2980.7266 Red. masses -- 13.1567 12.8709 1.0869 Frc consts -- 34.1413 35.9085 5.6898 IR Inten -- 632.4547 202.0949 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 2 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 4 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 5 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 7 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 8 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 9 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 17 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 18 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 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 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 23 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 55 56 57 A A A Frequencies -- 3003.4025 3071.9389 3073.1753 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0845 11.6999 4.7022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 0.00 -0.02 0.02 -0.02 0.03 -0.01 0.03 -0.03 11 6 0.06 0.00 -0.02 0.02 0.02 0.03 0.01 0.03 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.38 0.16 -0.14 -0.50 0.18 -0.13 0.50 -0.18 0.13 17 1 -0.34 0.19 0.39 0.30 -0.13 -0.30 0.30 -0.14 -0.30 18 1 0.00 0.01 0.00 0.00 0.01 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.34 -0.19 0.39 0.30 0.13 -0.29 -0.31 -0.14 0.31 23 1 -0.38 -0.16 -0.14 -0.50 -0.18 -0.14 -0.49 -0.17 -0.13 58 59 60 A A A Frequencies -- 3165.1913 3166.3610 3186.6741 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7239 4.6947 32.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 13 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 14 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 15 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.67 -0.07 0.10 0.69 -0.07 -0.02 -0.11 0.01 19 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 20 1 -0.06 -0.06 -0.07 0.08 0.07 0.10 -0.39 -0.35 -0.46 21 1 -0.10 0.70 0.07 0.10 -0.67 -0.07 0.02 -0.11 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8707 3224.4730 3230.5700 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2567 46.4062 82.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 6 1 0.01 0.02 0.02 0.24 0.42 0.52 0.23 0.41 0.51 7 1 0.01 -0.02 0.02 -0.24 0.41 -0.51 0.24 -0.42 0.52 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.14 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 19 1 -0.38 0.35 -0.45 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 -0.38 -0.35 -0.45 0.00 0.00 0.00 0.01 0.01 0.01 21 1 0.02 -0.14 -0.01 0.00 0.02 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.227382049.098802672.33002 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22006 0.88075 0.67534 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.0 (Joules/Mol) 116.27749 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.48 178.06 200.19 240.96 315.14 (Kelvin) 337.63 370.94 517.12 561.99 642.79 720.51 798.34 837.20 865.38 970.07 1004.39 1057.02 1110.09 1154.13 1179.43 1262.44 1283.34 1397.18 1405.32 1416.99 1434.18 1523.89 1530.62 1538.02 1576.86 1581.99 1585.25 1669.89 1679.79 1701.17 1724.70 1730.96 1738.41 1788.09 1876.08 1922.07 2002.06 2016.50 2027.88 2036.14 2075.28 2116.34 2221.63 2396.64 2434.37 3019.50 3130.84 4288.60 4321.22 4419.83 4421.61 4554.00 4555.68 4584.91 4599.58 4639.29 4648.06 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149535 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.401 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.041 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.967 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.071 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165535D-68 -68.781111 -158.374361 Total V=0 0.282344D+17 16.450779 37.879318 Vib (Bot) 0.173973D-82 -82.759517 -190.560831 Vib (Bot) 1 0.339613D+01 0.530984 1.222635 Vib (Bot) 2 0.164984D+01 0.217441 0.500676 Vib (Bot) 3 0.146173D+01 0.164866 0.379618 Vib (Bot) 4 0.120432D+01 0.080744 0.185919 Vib (Bot) 5 0.903448D+00 -0.044097 -0.101537 Vib (Bot) 6 0.837586D+00 -0.076971 -0.177231 Vib (Bot) 7 0.754189D+00 -0.122520 -0.282113 Vib (Bot) 8 0.510159D+00 -0.292294 -0.673032 Vib (Bot) 9 0.459425D+00 -0.337785 -0.777779 Vib (Bot) 10 0.384852D+00 -0.414706 -0.954896 Vib (Bot) 11 0.327964D+00 -0.484173 -1.114851 Vib (Bot) 12 0.281499D+00 -0.550523 -1.267627 Vib (Bot) 13 0.261384D+00 -0.582720 -1.341763 Vib (Bot) 14 0.247881D+00 -0.605757 -1.394807 Vib (V=0) 0.296738D+03 2.472373 5.692849 Vib (V=0) 1 0.393273D+01 0.594695 1.369335 Vib (V=0) 2 0.222394D+01 0.347122 0.799279 Vib (V=0) 3 0.204488D+01 0.310667 0.715337 Vib (V=0) 4 0.180399D+01 0.256235 0.590003 Vib (V=0) 5 0.153258D+01 0.185423 0.426951 Vib (V=0) 6 0.147547D+01 0.168932 0.388980 Vib (V=0) 7 0.140488D+01 0.147638 0.339949 Vib (V=0) 8 0.121433D+01 0.084336 0.194190 Vib (V=0) 9 0.117902D+01 0.071522 0.164686 Vib (V=0) 10 0.113096D+01 0.053447 0.123067 Vib (V=0) 11 0.109796D+01 0.040588 0.093457 Vib (V=0) 12 0.107380D+01 0.030922 0.071200 Vib (V=0) 13 0.106420D+01 0.027023 0.062223 Vib (V=0) 14 0.105807D+01 0.024515 0.056449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101880D+07 6.008090 13.834139 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029676 -0.000011414 -0.000002848 2 8 -0.000000793 -0.000001277 -0.000002944 3 6 0.000027116 0.000009382 0.000002121 4 6 -0.000082792 0.000078942 -0.000058693 5 6 -0.000097112 -0.000081637 -0.000069640 6 1 0.000001398 -0.000004590 0.000009180 7 1 0.000002299 0.000003612 0.000007715 8 8 -0.000003037 -0.000002793 0.000000325 9 8 -0.000003393 0.000004134 0.000000606 10 6 -0.000005087 -0.000000481 -0.000015680 11 6 -0.000004231 -0.000000155 -0.000013164 12 6 0.000101968 0.000003925 0.000039907 13 6 -0.000026162 -0.000062598 0.000037991 14 6 -0.000028610 0.000064687 0.000043428 15 6 0.000123024 0.000001503 0.000050542 16 1 0.000000661 0.000001822 0.000003265 17 1 0.000001356 -0.000000517 -0.000000678 18 1 -0.000011301 0.000005864 -0.000007103 19 1 -0.000006883 -0.000000374 -0.000008749 20 1 -0.000006700 0.000000357 -0.000008632 21 1 -0.000013208 -0.000007412 -0.000008381 22 1 0.000001777 0.000000682 -0.000000744 23 1 0.000000033 -0.000001659 0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123024 RMS 0.000034776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095032 RMS 0.000013562 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 --- -0.06875 0.00192 0.00418 0.00811 0.00835 Eigenvalues --- 0.01157 0.01209 0.01267 0.01802 0.01814 Eigenvalues --- 0.02282 0.02494 0.02720 0.03328 0.03388 Eigenvalues --- 0.03487 0.03512 0.03667 0.03787 0.03817 Eigenvalues --- 0.03881 0.04445 0.04967 0.04989 0.06274 Eigenvalues --- 0.06517 0.07152 0.07720 0.07987 0.08413 Eigenvalues --- 0.09240 0.11054 0.11085 0.11590 0.12007 Eigenvalues --- 0.13307 0.14380 0.16819 0.17314 0.25813 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33620 Eigenvalues --- 0.34300 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38875 0.39482 0.40229 Eigenvalues --- 0.40625 0.43479 0.50257 0.53273 0.60949 Eigenvalues --- 0.67508 1.17546 1.18487 Eigenvectors required to have negative eigenvalues: R11 R9 R7 D18 D20 1 0.56836 0.56809 -0.14892 -0.13640 0.13638 R23 R19 R21 D82 D73 1 -0.13087 -0.13083 0.12986 -0.11409 0.11406 Angle between quadratic step and forces= 108.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020412 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 -0.00001 0.00000 0.00002 0.00002 2.66382 R2 2.81236 -0.00002 0.00000 -0.00009 -0.00009 2.81227 R3 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R4 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R5 2.81230 -0.00002 0.00000 -0.00003 -0.00003 2.81227 R6 2.30646 0.00000 0.00000 0.00001 0.00001 2.30648 R7 2.66457 -0.00006 0.00000 0.00016 0.00016 2.66472 R8 2.06467 -0.00001 0.00000 0.00001 0.00001 2.06467 R9 4.10265 0.00008 0.00000 -0.00120 -0.00120 4.10145 R10 2.06469 -0.00001 0.00000 -0.00002 -0.00002 2.06467 R11 4.10188 0.00010 0.00000 -0.00043 -0.00043 4.10145 R12 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R13 2.81526 -0.00001 0.00000 -0.00001 -0.00001 2.81524 R14 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R15 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.81523 -0.00001 0.00000 0.00001 0.00001 2.81524 R17 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.63481 -0.00005 0.00000 0.00018 0.00018 2.63499 R20 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R21 2.63962 0.00004 0.00000 -0.00013 -0.00013 2.63950 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.63486 -0.00006 0.00000 0.00013 0.00013 2.63499 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 A1 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A2 2.02635 0.00000 0.00000 -0.00004 -0.00004 2.02631 A3 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A4 1.88351 -0.00001 0.00000 0.00000 0.00000 1.88351 A5 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A6 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A7 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A8 1.86730 0.00001 0.00000 -0.00004 -0.00004 1.86726 A9 2.10161 0.00000 0.00000 -0.00006 -0.00006 2.10155 A10 1.73827 -0.00001 0.00000 -0.00011 -0.00011 1.73816 A11 2.19898 0.00000 0.00000 -0.00021 -0.00021 2.19878 A12 1.87512 0.00000 0.00000 0.00005 0.00005 1.87516 A13 1.56363 0.00000 0.00000 0.00060 0.00060 1.56423 A14 1.86727 0.00001 0.00000 -0.00001 -0.00001 1.86726 A15 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A16 1.73828 -0.00001 0.00000 -0.00013 -0.00013 1.73816 A17 2.19892 0.00000 0.00000 -0.00015 -0.00015 2.19878 A18 1.87521 0.00000 0.00000 -0.00004 -0.00004 1.87516 A19 1.56380 0.00000 0.00000 0.00043 0.00043 1.56423 A20 1.98132 0.00000 0.00000 -0.00006 -0.00006 1.98125 A21 1.92028 0.00000 0.00000 0.00003 0.00003 1.92031 A22 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A23 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A24 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A25 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A26 1.98132 0.00000 0.00000 -0.00006 -0.00006 1.98125 A27 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A28 1.92028 0.00000 0.00000 0.00002 0.00002 1.92031 A29 1.87298 0.00000 0.00000 0.00001 0.00001 1.87300 A30 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A31 1.85503 0.00000 0.00000 0.00001 0.00001 1.85503 A32 1.74149 0.00000 0.00000 0.00035 0.00035 1.74184 A33 1.61825 0.00000 0.00000 0.00027 0.00027 1.61852 A34 1.70283 -0.00001 0.00000 -0.00020 -0.00020 1.70263 A35 2.08923 0.00000 0.00000 -0.00017 -0.00017 2.08907 A36 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A37 2.10284 0.00000 0.00000 -0.00002 -0.00002 2.10281 A38 2.06160 0.00000 0.00000 -0.00008 -0.00008 2.06152 A39 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A40 2.10121 0.00000 0.00000 0.00008 0.00008 2.10129 A41 2.06159 0.00000 0.00000 -0.00007 -0.00007 2.06152 A42 2.10122 0.00000 0.00000 0.00007 0.00007 2.10129 A43 2.10782 0.00000 0.00000 -0.00003 -0.00003 2.10780 A44 1.74165 0.00000 0.00000 0.00019 0.00019 1.74184 A45 1.61840 0.00000 0.00000 0.00013 0.00013 1.61852 A46 1.70286 -0.00001 0.00000 -0.00023 -0.00023 1.70263 A47 2.08918 0.00000 0.00000 -0.00011 -0.00011 2.08907 A48 2.02203 0.00000 0.00000 0.00006 0.00006 2.02209 A49 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 D1 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D2 3.12312 0.00000 0.00000 0.00004 0.00004 3.12316 D3 0.00995 0.00000 0.00000 -0.00002 -0.00002 0.00992 D4 2.68194 0.00000 0.00000 -0.00035 -0.00035 2.68158 D5 -1.93932 0.00000 0.00000 0.00008 0.00008 -1.93924 D6 -3.12867 0.00000 0.00000 -0.00007 -0.00007 -3.12875 D7 -0.45668 0.00000 0.00000 -0.00040 -0.00040 -0.45709 D8 1.20525 0.00000 0.00000 0.00002 0.00002 1.20527 D9 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D10 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 D11 -0.00989 0.00000 0.00000 -0.00004 -0.00004 -0.00992 D12 -2.68217 0.00000 0.00000 0.00058 0.00058 -2.68159 D13 1.93928 0.00000 0.00000 -0.00004 -0.00004 1.93924 D14 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D15 0.45646 0.00000 0.00000 0.00062 0.00062 0.45709 D16 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 -2.63831 -0.00001 0.00000 0.00034 0.00034 -2.63797 D19 1.85318 -0.00001 0.00000 -0.00013 -0.00013 1.85306 D20 2.63855 0.00001 0.00000 -0.00058 -0.00058 2.63797 D21 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D22 -1.79142 0.00000 0.00000 -0.00074 -0.00074 -1.79216 D23 -1.85321 0.00001 0.00000 0.00015 0.00015 -1.85306 D24 1.79170 0.00000 0.00000 0.00045 0.00045 1.79216 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -0.87136 0.00000 0.00000 0.00003 0.00003 -0.87134 D27 -2.97919 0.00000 0.00000 0.00008 0.00008 -2.97911 D28 1.18795 0.00000 0.00000 0.00008 0.00008 1.18804 D29 1.07166 0.00000 0.00000 -0.00004 -0.00004 1.07162 D30 -1.03616 0.00000 0.00000 0.00001 0.00001 -1.03615 D31 3.13098 0.00000 0.00000 0.00001 0.00001 3.13099 D32 -2.97993 0.00000 0.00000 -0.00002 -0.00002 -2.97995 D33 1.19543 0.00000 0.00000 0.00003 0.00003 1.19547 D34 -0.92061 0.00000 0.00000 0.00003 0.00003 -0.92058 D35 0.87135 0.00000 0.00000 -0.00001 -0.00001 0.87134 D36 2.97917 0.00000 0.00000 -0.00006 -0.00006 2.97911 D37 -1.18798 0.00000 0.00000 -0.00006 -0.00006 -1.18804 D38 -1.07168 0.00000 0.00000 0.00006 0.00006 -1.07162 D39 1.03614 0.00000 0.00000 0.00001 0.00001 1.03615 D40 -3.13100 0.00000 0.00000 0.00001 0.00001 -3.13099 D41 2.97989 0.00000 0.00000 0.00006 0.00006 2.97995 D42 -1.19548 0.00000 0.00000 0.00001 0.00001 -1.19547 D43 0.92056 0.00000 0.00000 0.00001 0.00001 0.92058 D44 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D45 2.08852 0.00000 0.00000 -0.00014 -0.00014 2.08838 D46 -2.16542 0.00000 0.00000 -0.00012 -0.00012 -2.16554 D47 2.16564 0.00000 0.00000 -0.00010 -0.00010 2.16554 D48 -2.02914 0.00000 0.00000 -0.00012 -0.00012 -2.02927 D49 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D50 -2.08830 0.00000 0.00000 -0.00008 -0.00008 -2.08838 D51 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D52 2.02936 0.00000 0.00000 -0.00009 -0.00009 2.02927 D53 1.15196 0.00000 0.00000 -0.00016 -0.00016 1.15180 D54 -0.57345 0.00000 0.00000 -0.00040 -0.00040 -0.57385 D55 2.95699 -0.00001 0.00000 -0.00030 -0.00030 2.95669 D56 -1.01147 0.00000 0.00000 -0.00017 -0.00017 -1.01165 D57 -2.73689 0.00000 0.00000 -0.00041 -0.00041 -2.73730 D58 0.79355 -0.00001 0.00000 -0.00031 -0.00031 0.79324 D59 -3.02460 0.00000 0.00000 -0.00019 -0.00019 -3.02479 D60 1.53317 0.00000 0.00000 -0.00043 -0.00043 1.53274 D61 -1.21957 -0.00001 0.00000 -0.00033 -0.00033 -1.21991 D62 -1.15190 0.00000 0.00000 0.00010 0.00010 -1.15180 D63 0.57327 0.00000 0.00000 0.00058 0.00058 0.57385 D64 -2.95681 0.00000 0.00000 0.00013 0.00013 -2.95669 D65 3.02467 0.00000 0.00000 0.00013 0.00013 3.02479 D66 -1.53336 0.00000 0.00000 0.00061 0.00061 -1.53274 D67 1.21975 0.00000 0.00000 0.00016 0.00016 1.21991 D68 1.01155 0.00000 0.00000 0.00010 0.00010 1.01165 D69 2.73671 0.00000 0.00000 0.00058 0.00058 2.73730 D70 -0.79337 0.00001 0.00000 0.00013 0.00013 -0.79324 D71 1.19645 0.00000 0.00000 -0.00003 -0.00003 1.19642 D72 -1.77622 0.00001 0.00000 0.00017 0.00017 -1.77605 D73 -0.59911 0.00000 0.00000 -0.00057 -0.00057 -0.59968 D74 2.71141 0.00001 0.00000 -0.00037 -0.00037 2.71104 D75 2.94914 -0.00001 0.00000 -0.00010 -0.00010 2.94904 D76 -0.02352 0.00000 0.00000 0.00010 0.00010 -0.02342 D77 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D78 -2.97335 0.00001 0.00000 0.00023 0.00023 -2.97312 D79 2.97328 -0.00001 0.00000 -0.00016 -0.00016 2.97312 D80 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D81 -1.19659 0.00000 0.00000 0.00017 0.00017 -1.19642 D82 0.59923 0.00000 0.00000 0.00045 0.00045 0.59968 D83 -2.94940 0.00001 0.00000 0.00036 0.00036 -2.94904 D84 1.77605 -0.00001 0.00000 -0.00001 -0.00001 1.77604 D85 -2.71132 -0.00001 0.00000 0.00027 0.00027 -2.71104 D86 0.02324 0.00000 0.00000 0.00018 0.00018 0.02342 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy= 7.721383D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2205 -DE/DX = 0.0 ! ! R7 R(4,5) 1.41 -DE/DX = -0.0001 ! ! R8 R(4,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(4,12) 2.171 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R11 R(5,15) 2.1706 -DE/DX = 0.0001 ! ! R12 R(10,11) 1.5221 -DE/DX = 0.0 ! ! R13 R(10,15) 1.4898 -DE/DX = 0.0 ! ! R14 R(10,16) 1.124 -DE/DX = 0.0 ! ! R15 R(10,22) 1.1262 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4898 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1262 -DE/DX = 0.0 ! ! R18 R(11,23) 1.124 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3943 -DE/DX = -0.0001 ! ! R20 R(12,18) 1.1022 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3968 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0995 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3943 -DE/DX = -0.0001 ! ! R24 R(14,20) 1.0995 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0497 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.1015 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.8487 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.917 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0497 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.1 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.8502 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9884 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.4134 -DE/DX = 0.0 ! ! A10 A(3,4,12) 99.5953 -DE/DX = 0.0 ! ! A11 A(5,4,7) 125.9925 -DE/DX = 0.0 ! ! A12 A(5,4,12) 107.4363 -DE/DX = 0.0 ! ! A13 A(7,4,12) 89.5894 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.9866 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.4102 -DE/DX = 0.0 ! ! A16 A(1,5,15) 99.5963 -DE/DX = 0.0 ! ! A17 A(4,5,6) 125.9891 -DE/DX = 0.0 ! ! A18 A(4,5,15) 107.4414 -DE/DX = 0.0 ! ! A19 A(6,5,15) 89.5991 -DE/DX = 0.0 ! ! A20 A(11,10,15) 113.5211 -DE/DX = 0.0 ! ! A21 A(11,10,16) 110.0238 -DE/DX = 0.0 ! ! A22 A(11,10,22) 109.1564 -DE/DX = 0.0 ! ! A23 A(15,10,16) 110.2445 -DE/DX = 0.0 ! ! A24 A(15,10,22) 107.3142 -DE/DX = 0.0 ! ! A25 A(16,10,22) 106.2855 -DE/DX = 0.0 ! ! A26 A(10,11,12) 113.5212 -DE/DX = 0.0 ! ! A27 A(10,11,17) 109.1564 -DE/DX = 0.0 ! ! A28 A(10,11,23) 110.0241 -DE/DX = 0.0 ! ! A29 A(12,11,17) 107.3141 -DE/DX = 0.0 ! ! A30 A(12,11,23) 110.2445 -DE/DX = 0.0 ! ! A31 A(17,11,23) 106.2852 -DE/DX = 0.0 ! ! A32 A(4,12,11) 99.7798 -DE/DX = 0.0 ! ! A33 A(4,12,13) 92.7191 -DE/DX = 0.0 ! ! A34 A(4,12,18) 97.565 -DE/DX = 0.0 ! ! A35 A(11,12,13) 119.7043 -DE/DX = 0.0 ! ! A36 A(11,12,18) 115.8561 -DE/DX = 0.0 ! ! A37 A(13,12,18) 120.4836 -DE/DX = 0.0 ! ! A38 A(12,13,14) 118.1209 -DE/DX = 0.0 ! ! A39 A(12,13,19) 120.7695 -DE/DX = 0.0 ! ! A40 A(14,13,19) 120.3904 -DE/DX = 0.0 ! ! A41 A(13,14,15) 118.1201 -DE/DX = 0.0 ! ! A42 A(13,14,20) 120.3911 -DE/DX = 0.0 ! ! A43 A(15,14,20) 120.7694 -DE/DX = 0.0 ! ! A44 A(5,15,10) 99.789 -DE/DX = 0.0 ! ! A45 A(5,15,14) 92.7272 -DE/DX = 0.0 ! ! A46 A(5,15,21) 97.5668 -DE/DX = 0.0 ! ! A47 A(10,15,14) 119.701 -DE/DX = 0.0 ! ! A48 A(10,15,21) 115.8538 -DE/DX = 0.0 ! ! A49 A(14,15,21) 120.4817 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.9242 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 178.9413 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.5699 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 153.6637 -DE/DX = 0.0 ! ! D5 D(2,1,5,15) -111.1148 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -179.2598 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) -26.1659 -DE/DX = 0.0 ! ! D8 D(9,1,5,15) 69.0556 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9229 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -178.9432 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.5664 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -153.677 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 111.1128 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 179.264 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 26.1533 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -69.0568 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0021 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -151.1639 -DE/DX = 0.0 ! ! D19 D(3,4,5,15) 106.1796 -DE/DX = 0.0 ! ! D20 D(7,4,5,1) 151.1776 -DE/DX = 0.0 ! ! D21 D(7,4,5,6) 0.0158 -DE/DX = 0.0 ! ! D22 D(7,4,5,15) -102.6407 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) -106.1812 -DE/DX = 0.0 ! ! D24 D(12,4,5,6) 102.657 -DE/DX = 0.0 ! ! D25 D(12,4,5,15) 0.0004 -DE/DX = 0.0 ! ! D26 D(3,4,12,11) -49.9254 -DE/DX = 0.0 ! ! D27 D(3,4,12,13) -170.6948 -DE/DX = 0.0 ! ! D28 D(3,4,12,18) 68.0648 -DE/DX = 0.0 ! ! D29 D(5,4,12,11) 61.4016 -DE/DX = 0.0 ! ! D30 D(5,4,12,13) -59.3678 -DE/DX = 0.0 ! ! D31 D(5,4,12,18) 179.3918 -DE/DX = 0.0 ! ! D32 D(7,4,12,11) -170.7373 -DE/DX = 0.0 ! ! D33 D(7,4,12,13) 68.4933 -DE/DX = 0.0 ! ! D34 D(7,4,12,18) -52.7471 -DE/DX = 0.0 ! ! D35 D(1,5,15,10) 49.9244 -DE/DX = 0.0 ! ! D36 D(1,5,15,14) 170.6937 -DE/DX = 0.0 ! ! D37 D(1,5,15,21) -68.0661 -DE/DX = 0.0 ! ! D38 D(4,5,15,10) -61.4026 -DE/DX = 0.0 ! ! D39 D(4,5,15,14) 59.3666 -DE/DX = 0.0 ! ! D40 D(4,5,15,21) -179.3932 -DE/DX = 0.0 ! ! D41 D(6,5,15,10) 170.7349 -DE/DX = 0.0 ! ! D42 D(6,5,15,14) -68.4958 -DE/DX = 0.0 ! ! D43 D(6,5,15,21) 52.7444 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.0064 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) 119.6632 -DE/DX = 0.0 ! ! D46 D(15,10,11,23) -124.0696 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 124.0819 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) -116.2613 -DE/DX = 0.0 ! ! D49 D(16,10,11,23) 0.0059 -DE/DX = 0.0 ! ! D50 D(22,10,11,12) -119.6506 -DE/DX = 0.0 ! ! D51 D(22,10,11,17) 0.0062 -DE/DX = 0.0 ! ! D52 D(22,10,11,23) 116.2735 -DE/DX = 0.0 ! ! D53 D(11,10,15,5) 66.0024 -DE/DX = 0.0 ! ! D54 D(11,10,15,14) -32.8564 -DE/DX = 0.0 ! ! D55 D(11,10,15,21) 169.4228 -DE/DX = 0.0 ! ! D56 D(16,10,15,5) -57.9532 -DE/DX = 0.0 ! ! D57 D(16,10,15,14) -156.8121 -DE/DX = 0.0 ! ! D58 D(16,10,15,21) 45.4672 -DE/DX = 0.0 ! ! D59 D(22,10,15,5) -173.2969 -DE/DX = 0.0 ! ! D60 D(22,10,15,14) 87.8443 -DE/DX = 0.0 ! ! D61 D(22,10,15,21) -69.8764 -DE/DX = 0.0 ! ! D62 D(10,11,12,4) -65.9988 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 32.8458 -DE/DX = 0.0 ! ! D64 D(10,11,12,18) -169.4129 -DE/DX = 0.0 ! ! D65 D(17,11,12,4) 173.3006 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) -87.8548 -DE/DX = 0.0 ! ! D67 D(17,11,12,18) 69.8864 -DE/DX = 0.0 ! ! D68 D(23,11,12,4) 57.9574 -DE/DX = 0.0 ! ! D69 D(23,11,12,13) 156.802 -DE/DX = 0.0 ! ! D70 D(23,11,12,18) -45.4567 -DE/DX = 0.0 ! ! D71 D(4,12,13,14) 68.5513 -DE/DX = 0.0 ! ! D72 D(4,12,13,19) -101.7697 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -34.3266 -DE/DX = 0.0 ! ! D74 D(11,12,13,19) 155.3524 -DE/DX = 0.0 ! ! D75 D(18,12,13,14) 168.9733 -DE/DX = 0.0 ! ! D76 D(18,12,13,19) -1.3477 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) -0.0027 -DE/DX = 0.0 ! ! D78 D(12,13,14,20) -170.3605 -DE/DX = 0.0 ! ! D79 D(19,13,14,15) 170.3564 -DE/DX = 0.0 ! ! D80 D(19,13,14,20) -0.0014 -DE/DX = 0.0 ! ! D81 D(13,14,15,5) -68.5596 -DE/DX = 0.0 ! ! D82 D(13,14,15,10) 34.3332 -DE/DX = 0.0 ! ! D83 D(13,14,15,21) -168.9883 -DE/DX = 0.0 ! ! D84 D(20,14,15,5) 101.7602 -DE/DX = 0.0 ! ! D85 D(20,14,15,10) -155.347 -DE/DX = 0.0 ! ! 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D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:52:11 2013.