Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4456. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Exo \REdo\B3LYP always force\b3lyp once force exo.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.96754 -0.76304 1.43806 C -1.37253 -1.35519 0.13236 C -1.36902 1.35573 0.13592 C -0.96527 0.759 1.4399 H -1.69542 -1.13256 2.21387 H 0.04255 -1.14973 1.74401 H -1.69167 1.12874 2.21699 H 0.04613 1.14195 1.74623 C -2.30751 -0.69585 -0.66476 C -2.30571 0.70086 -0.66293 H -1.20848 2.44143 0.03385 H -1.21545 -2.44116 0.02766 H -2.91636 -1.25041 -1.39321 H -2.91303 1.25891 -1.39 C 1.42508 -1.13996 -0.23838 O 2.07726 -0.00027 0.27436 C 1.42539 1.13967 -0.23808 C 0.29238 0.70512 -1.0995 C 0.29192 -0.70499 -1.09954 H -0.06575 1.34709 -1.90781 H -0.06593 -1.34683 -1.90808 O 1.88634 -2.21899 0.09722 O 1.88645 2.21858 0.0982 Add virtual bond connecting atoms C18 and C3 Dist= 4.10D+00. Add virtual bond connecting atoms C19 and C2 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.522 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.124 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.3944 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(3,18) 2.1702 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3967 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0995 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4097 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4101 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.511 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.3162 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.2497 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.1629 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.0203 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.2863 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 119.6931 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.8552 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 99.7821 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 120.4728 calculate D2E/DX2 analytically ! ! A11 A(9,2,19) 92.7566 calculate D2E/DX2 analytically ! ! A12 A(12,2,19) 97.5824 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 119.6947 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 115.8565 calculate D2E/DX2 analytically ! ! A15 A(4,3,18) 99.8296 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 120.4889 calculate D2E/DX2 analytically ! ! A17 A(10,3,18) 92.7129 calculate D2E/DX2 analytically ! ! A18 A(11,3,18) 97.5319 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5213 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.1587 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.021 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.3176 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.2387 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.2887 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 118.1149 calculate D2E/DX2 analytically ! ! A26 A(2,9,13) 120.7676 calculate D2E/DX2 analytically ! ! A27 A(10,9,13) 120.3953 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 118.1154 calculate D2E/DX2 analytically ! ! A29 A(3,10,14) 120.7657 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 120.3956 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.053 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 116.0969 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 134.8497 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 107.9166 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 109.0493 calculate D2E/DX2 analytically ! ! A36 A(16,17,23) 116.1041 calculate D2E/DX2 analytically ! ! A37 A(18,17,23) 134.8464 calculate D2E/DX2 analytically ! ! A38 A(3,18,17) 99.5433 calculate D2E/DX2 analytically ! ! A39 A(3,18,19) 107.4311 calculate D2E/DX2 analytically ! ! A40 A(3,18,20) 89.6602 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 106.9934 calculate D2E/DX2 analytically ! ! A42 A(17,18,20) 120.4131 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 125.9759 calculate D2E/DX2 analytically ! ! A44 A(2,19,15) 99.6671 calculate D2E/DX2 analytically ! ! A45 A(2,19,18) 107.446 calculate D2E/DX2 analytically ! ! A46 A(2,19,21) 89.5912 calculate D2E/DX2 analytically ! ! A47 A(15,19,18) 106.9786 calculate D2E/DX2 analytically ! ! A48 A(15,19,21) 120.3904 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 125.9853 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -32.9056 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 169.4168 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,19) 65.9817 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 87.7984 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -69.8792 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,19) -173.3143 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -156.8532 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 45.4692 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,19) -57.9659 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0245 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.6875 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -124.0415 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.633 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.03 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.3011 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 124.0967 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.2403 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0308 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 34.3732 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,13) -155.3256 calculate D2E/DX2 analytically ! ! D21 D(12,2,9,10) -168.9911 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,13) 1.3101 calculate D2E/DX2 analytically ! ! D23 D(19,2,9,10) -68.5277 calculate D2E/DX2 analytically ! ! D24 D(19,2,9,13) 101.7735 calculate D2E/DX2 analytically ! ! D25 D(1,2,19,15) 49.8431 calculate D2E/DX2 analytically ! ! D26 D(1,2,19,18) -61.5053 calculate D2E/DX2 analytically ! ! D27 D(1,2,19,21) 170.6384 calculate D2E/DX2 analytically ! ! D28 D(9,2,19,15) 170.6099 calculate D2E/DX2 analytically ! ! D29 D(9,2,19,18) 59.2616 calculate D2E/DX2 analytically ! ! D30 D(9,2,19,21) -68.5947 calculate D2E/DX2 analytically ! ! D31 D(12,2,19,15) -68.1514 calculate D2E/DX2 analytically ! ! D32 D(12,2,19,18) -179.4997 calculate D2E/DX2 analytically ! ! D33 D(12,2,19,21) 52.644 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) 32.8648 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) -87.8413 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) 156.8124 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -169.403 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 69.8909 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -45.4554 calculate D2E/DX2 analytically ! ! D40 D(18,3,4,1) -66.0 calculate D2E/DX2 analytically ! ! D41 D(18,3,4,7) 173.2939 calculate D2E/DX2 analytically ! ! D42 D(18,3,4,8) 57.9476 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,9) -34.3578 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,14) 155.3481 calculate D2E/DX2 analytically ! ! D45 D(11,3,10,9) 168.953 calculate D2E/DX2 analytically ! ! D46 D(11,3,10,14) -1.3411 calculate D2E/DX2 analytically ! ! D47 D(18,3,10,9) 68.5727 calculate D2E/DX2 analytically ! ! D48 D(18,3,10,14) -101.7214 calculate D2E/DX2 analytically ! ! D49 D(4,3,18,17) -50.0192 calculate D2E/DX2 analytically ! ! D50 D(4,3,18,19) 61.2907 calculate D2E/DX2 analytically ! ! D51 D(4,3,18,20) -170.8395 calculate D2E/DX2 analytically ! ! D52 D(10,3,18,17) -170.7852 calculate D2E/DX2 analytically ! ! D53 D(10,3,18,19) -59.4753 calculate D2E/DX2 analytically ! ! D54 D(10,3,18,20) 68.3945 calculate D2E/DX2 analytically ! ! D55 D(11,3,18,17) 67.9747 calculate D2E/DX2 analytically ! ! D56 D(11,3,18,19) 179.2846 calculate D2E/DX2 analytically ! ! D57 D(11,3,18,20) -52.8456 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,3) 0.0001 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,14) 170.3315 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,3) -170.3387 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,14) -0.0072 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,17) -0.9499 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) 178.891 calculate D2E/DX2 analytically ! ! D64 D(16,15,19,2) -111.1191 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,18) 0.5962 calculate D2E/DX2 analytically ! ! D66 D(16,15,19,21) 153.6304 calculate D2E/DX2 analytically ! ! D67 D(22,15,19,2) 69.0823 calculate D2E/DX2 analytically ! ! D68 D(22,15,19,18) -179.2024 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,21) -26.1681 calculate D2E/DX2 analytically ! ! D70 D(15,16,17,18) 0.9386 calculate D2E/DX2 analytically ! ! D71 D(15,16,17,23) -178.923 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,3) 111.0889 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,19) -0.5656 calculate D2E/DX2 analytically ! ! D74 D(16,17,18,20) -153.6489 calculate D2E/DX2 analytically ! ! D75 D(23,17,18,3) -69.0864 calculate D2E/DX2 analytically ! ! D76 D(23,17,18,19) 179.2591 calculate D2E/DX2 analytically ! ! D77 D(23,17,18,20) 26.1758 calculate D2E/DX2 analytically ! ! D78 D(3,18,19,2) 0.1212 calculate D2E/DX2 analytically ! ! D79 D(3,18,19,15) -106.1386 calculate D2E/DX2 analytically ! ! D80 D(3,18,19,21) 102.7691 calculate D2E/DX2 analytically ! ! D81 D(17,18,19,2) 106.2418 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,15) -0.0181 calculate D2E/DX2 analytically ! ! D83 D(17,18,19,21) -151.1104 calculate D2E/DX2 analytically ! ! D84 D(20,18,19,2) -102.6016 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,15) 151.1385 calculate D2E/DX2 analytically ! ! D86 D(20,18,19,21) 0.0463 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967540 -0.763044 1.438064 2 6 0 -1.372535 -1.355194 0.132358 3 6 0 -1.369016 1.355729 0.135920 4 6 0 -0.965274 0.759002 1.439895 5 1 0 -1.695423 -1.132563 2.213869 6 1 0 0.042551 -1.149727 1.744014 7 1 0 -1.691667 1.128739 2.216990 8 1 0 0.046132 1.141955 1.746229 9 6 0 -2.307512 -0.695850 -0.664762 10 6 0 -2.305710 0.700862 -0.662934 11 1 0 -1.208479 2.441435 0.033850 12 1 0 -1.215453 -2.441164 0.027664 13 1 0 -2.916360 -1.250410 -1.393206 14 1 0 -2.913032 1.258905 -1.390002 15 6 0 1.425076 -1.139961 -0.238385 16 8 0 2.077260 -0.000274 0.274359 17 6 0 1.425389 1.139666 -0.238082 18 6 0 0.292376 0.705124 -1.099504 19 6 0 0.291922 -0.704989 -1.099540 20 1 0 -0.065753 1.347092 -1.907808 21 1 0 -0.065927 -1.346834 -1.908076 22 8 0 1.886336 -2.218988 0.097224 23 8 0 1.886448 2.218576 0.098204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489809 0.000000 3 C 2.519120 2.710928 0.000000 4 C 1.522049 2.518996 1.489779 0.000000 5 H 1.126158 2.118139 3.258222 2.170293 0.000000 6 H 1.124016 2.154558 3.294814 2.179781 1.800448 7 H 2.170237 3.258444 2.118131 1.126156 2.261306 8 H 2.179798 3.294382 2.154400 1.124027 2.902607 9 C 2.494377 1.394388 2.393918 2.889252 2.975212 10 C 2.889275 2.393882 1.394423 2.494401 3.465529 11 H 3.506929 3.801448 1.102246 2.206058 4.214624 12 H 2.206076 1.102254 3.801539 3.506857 2.592740 13 H 3.471529 2.172953 3.394770 3.983835 3.809931 14 H 3.983864 3.394735 2.172970 3.471596 4.493281 15 C 2.945702 2.830265 3.765040 3.483742 3.968768 16 O 3.347660 3.709050 3.706039 3.345442 4.390548 17 C 3.486528 3.766952 2.827589 2.945467 4.573243 18 C 3.190949 2.921356 2.170203 2.834278 4.278654 19 C 2.833557 2.170427 2.920896 3.189442 3.887292 20 H 4.057186 3.629367 2.423921 3.515979 5.078655 21 H 3.514309 2.422945 3.630401 4.056141 4.437522 22 O 3.473072 3.371589 4.835020 4.336227 4.299942 23 O 4.339416 4.836731 3.368082 3.473156 5.341907 6 7 8 9 10 6 H 0.000000 7 H 2.902175 0.000000 8 H 2.291685 1.800482 0.000000 9 C 3.395733 3.465960 3.837974 0.000000 10 C 3.838281 2.975582 3.395555 1.396714 0.000000 11 H 4.169674 2.592825 2.488964 3.396835 2.172330 12 H 2.489224 4.214751 4.169388 2.172134 3.396750 13 H 4.313635 4.493744 4.935163 1.099484 2.171095 14 H 4.935487 3.810389 4.313499 2.171105 1.099491 15 C 2.416894 4.570552 3.323751 3.783021 4.181822 16 O 2.760646 4.387857 2.756187 4.537840 4.536577 17 C 3.329003 3.967812 2.416577 4.181593 3.780760 18 C 3.404185 3.887802 2.889577 2.985154 2.634513 19 C 2.888906 4.277447 3.401473 2.635559 2.985754 20 H 4.425114 4.439058 3.661501 3.277844 2.642864 21 H 3.659014 5.078155 4.422734 2.644677 3.280254 22 O 2.693470 5.338800 4.171511 4.526470 5.164940 23 O 4.177812 4.298826 2.694785 5.163845 4.522939 11 12 13 14 15 11 H 0.000000 12 H 4.882607 0.000000 13 H 4.310808 2.515920 0.000000 14 H 2.516193 4.310691 2.509320 0.000000 15 C 4.453776 2.955724 4.493760 5.089201 0.000000 16 O 4.100715 4.106185 5.411086 5.409126 1.409658 17 C 2.950561 4.457242 5.088965 4.490327 2.279627 18 C 2.559654 3.666494 3.769133 3.265838 2.329995 19 C 3.665482 2.560678 3.267537 3.770010 1.488230 20 H 2.504685 4.406670 3.890732 2.895324 3.345890 21 H 4.407662 2.503209 2.898165 3.894135 2.248056 22 O 5.594769 3.110513 5.121075 6.110770 1.220529 23 O 3.103608 5.598208 6.109430 5.115734 3.406747 16 17 18 19 20 16 O 0.000000 17 C 1.409608 0.000000 18 C 2.360275 1.488151 0.000000 19 C 2.360435 2.330152 1.410113 0.000000 20 H 3.342118 2.248225 1.092582 2.234337 0.000000 21 H 3.342080 3.345981 2.234436 1.092590 2.693926 22 O 2.233947 3.406678 3.538827 2.503316 4.532960 23 O 2.233995 1.220537 2.503219 3.538974 2.931665 21 22 23 21 H 0.000000 22 O 2.931418 0.000000 23 O 4.533109 4.437564 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 0.967540 0.763044 1.438064 2 6 0 1.372535 1.355194 0.132358 3 6 0 1.369016 -1.355729 0.135920 4 6 0 0.965274 -0.759002 1.439895 5 1 0 1.695423 1.132563 2.213869 6 1 0 -0.042551 1.149727 1.744014 7 1 0 1.691667 -1.128739 2.216990 8 1 0 -0.046132 -1.141955 1.746229 9 6 0 2.307512 0.695850 -0.664762 10 6 0 2.305710 -0.700862 -0.662934 11 1 0 1.208479 -2.441435 0.033850 12 1 0 1.215453 2.441164 0.027664 13 1 0 2.916360 1.250410 -1.393206 14 1 0 2.913032 -1.258905 -1.390002 15 6 0 -1.425076 1.139961 -0.238385 16 8 0 -2.077260 0.000274 0.274359 17 6 0 -1.425389 -1.139666 -0.238082 18 6 0 -0.292376 -0.705124 -1.099504 19 6 0 -0.291922 0.704989 -1.099540 20 1 0 0.065753 -1.347092 -1.907808 21 1 0 0.065927 1.346834 -1.908076 22 8 0 -1.886336 2.218988 0.097224 23 8 0 -1.886448 -2.218576 0.098204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200892 0.8807014 0.6753273 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6256875340 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667316361 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-01 1.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.83D-02 3.15D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.41D-07 7.38D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.34D-10 3.52D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.53D-13 9.98D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.60D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 403 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19952 -19.14812 -19.14811 -10.32827 -10.32825 Alpha occ. eigenvalues -- -10.23692 -10.23689 -10.23269 -10.23219 -10.21414 Alpha occ. eigenvalues -- -10.21359 -10.21296 -10.21274 -1.11783 -1.04912 Alpha occ. eigenvalues -- -1.00615 -0.88310 -0.81674 -0.77586 -0.77431 Alpha occ. eigenvalues -- -0.68318 -0.63782 -0.62541 -0.60821 -0.57443 Alpha occ. eigenvalues -- -0.53859 -0.50939 -0.49985 -0.48772 -0.46004 Alpha occ. eigenvalues -- -0.45536 -0.44646 -0.43824 -0.43438 -0.42511 Alpha occ. eigenvalues -- -0.42182 -0.40697 -0.39230 -0.37522 -0.36659 Alpha occ. eigenvalues -- -0.35437 -0.34740 -0.31013 -0.30023 -0.26825 Alpha occ. eigenvalues -- -0.25939 -0.24844 Alpha virt. eigenvalues -- -0.07476 -0.05269 0.02759 0.03766 0.06334 Alpha virt. eigenvalues -- 0.09142 0.09468 0.10284 0.11816 0.11831 Alpha virt. eigenvalues -- 0.14669 0.15007 0.16475 0.16835 0.18336 Alpha virt. eigenvalues -- 0.18632 0.20979 0.21563 0.22735 0.24224 Alpha virt. eigenvalues -- 0.27816 0.27973 0.31482 0.31858 0.38202 Alpha virt. eigenvalues -- 0.40627 0.42046 0.45315 0.45592 0.47177 Alpha virt. eigenvalues -- 0.49586 0.50701 0.53046 0.53480 0.53851 Alpha virt. eigenvalues -- 0.55345 0.58178 0.58849 0.60216 0.61776 Alpha virt. eigenvalues -- 0.62764 0.63141 0.64834 0.65627 0.66903 Alpha virt. eigenvalues -- 0.69710 0.70114 0.74154 0.76344 0.77142 Alpha virt. eigenvalues -- 0.77978 0.79361 0.80134 0.80567 0.81249 Alpha virt. eigenvalues -- 0.81681 0.82137 0.83123 0.84669 0.85381 Alpha virt. eigenvalues -- 0.85609 0.87573 0.89076 0.90741 0.93189 Alpha virt. eigenvalues -- 0.93643 0.96996 0.99196 0.99303 1.01844 Alpha virt. eigenvalues -- 1.04157 1.06568 1.08676 1.10269 1.10915 Alpha virt. eigenvalues -- 1.16133 1.16630 1.18234 1.21732 1.23645 Alpha virt. eigenvalues -- 1.25580 1.30235 1.33042 1.35125 1.39776 Alpha virt. eigenvalues -- 1.39882 1.43229 1.44020 1.47991 1.48344 Alpha virt. eigenvalues -- 1.48470 1.50503 1.51133 1.62471 1.63295 Alpha virt. eigenvalues -- 1.70230 1.71155 1.72250 1.73902 1.76390 Alpha virt. eigenvalues -- 1.76528 1.80065 1.81526 1.81606 1.84069 Alpha virt. eigenvalues -- 1.85400 1.86517 1.87018 1.87840 1.89775 Alpha virt. eigenvalues -- 1.94201 1.95165 1.97660 1.99166 2.02474 Alpha virt. eigenvalues -- 2.03038 2.04941 2.05458 2.07147 2.13517 Alpha virt. eigenvalues -- 2.13587 2.15955 2.21844 2.22120 2.26669 Alpha virt. eigenvalues -- 2.26729 2.28382 2.30268 2.31500 2.33075 Alpha virt. eigenvalues -- 2.37681 2.40095 2.42073 2.44990 2.48110 Alpha virt. eigenvalues -- 2.52382 2.54845 2.58484 2.63311 2.64324 Alpha virt. eigenvalues -- 2.65391 2.66275 2.66900 2.69084 2.70844 Alpha virt. eigenvalues -- 2.71840 2.76050 2.80798 2.87474 2.91663 Alpha virt. eigenvalues -- 2.99447 3.01925 3.11666 3.12726 3.20976 Alpha virt. eigenvalues -- 4.05593 4.12197 4.12921 4.20305 4.23144 Alpha virt. eigenvalues -- 4.32104 4.39493 4.40090 4.49611 4.55031 Alpha virt. eigenvalues -- 4.60070 4.76305 4.97911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099621 0.383965 -0.036914 0.319601 0.372971 0.359684 2 C 0.383965 4.991762 -0.024107 -0.036920 -0.038961 -0.033668 3 C -0.036914 -0.024107 4.991896 0.383898 0.002165 0.001980 4 C 0.319601 -0.036920 0.383898 5.099898 -0.034201 -0.030307 5 H 0.372971 -0.038961 0.002165 -0.034201 0.578774 -0.031526 6 H 0.359684 -0.033668 0.001980 -0.030307 -0.031526 0.545850 7 H -0.034197 0.002170 -0.038912 0.372953 -0.013718 0.003987 8 H -0.030288 0.001972 -0.033712 0.359685 0.003990 -0.010414 9 C -0.032887 0.513964 -0.038202 -0.029772 -0.005659 0.003855 10 C -0.029753 -0.038148 0.513889 -0.032907 0.002021 0.000772 11 H 0.005181 0.000228 0.364632 -0.044373 -0.000115 -0.000154 12 H -0.044384 0.364685 0.000228 0.005183 -0.001406 -0.001129 13 H 0.005022 -0.048854 0.005480 -0.000161 -0.000049 -0.000161 14 H -0.000160 0.005480 -0.048841 0.005022 0.000001 0.000014 15 C -0.006541 -0.004694 -0.000226 0.000981 0.000268 0.010717 16 O 0.000958 -0.001353 -0.001381 0.000981 0.000028 -0.000449 17 C 0.000984 -0.000214 -0.004710 -0.006536 -0.000069 -0.000316 18 C -0.012694 -0.021840 0.127410 -0.008603 0.000125 0.001405 19 C -0.008565 0.127273 -0.021847 -0.012694 0.002642 -0.011765 20 H 0.000134 0.001417 -0.016241 0.001405 0.000008 -0.000032 21 H 0.001398 -0.016227 0.001417 0.000136 -0.000062 0.000254 22 O -0.004906 -0.000863 0.000018 0.000048 -0.000023 0.005622 23 O 0.000050 0.000018 -0.000895 -0.004899 -0.000002 -0.000017 7 8 9 10 11 12 1 C -0.034197 -0.030288 -0.032887 -0.029753 0.005181 -0.044384 2 C 0.002170 0.001972 0.513964 -0.038148 0.000228 0.364685 3 C -0.038912 -0.033712 -0.038202 0.513889 0.364632 0.000228 4 C 0.372953 0.359685 -0.029772 -0.032907 -0.044373 0.005183 5 H -0.013718 0.003990 -0.005659 0.002021 -0.000115 -0.001406 6 H 0.003987 -0.010414 0.003855 0.000772 -0.000154 -0.001129 7 H 0.578636 -0.031496 0.002018 -0.005653 -0.001411 -0.000115 8 H -0.031496 0.545795 0.000773 0.003856 -0.001126 -0.000154 9 C 0.002018 0.000773 4.908039 0.548173 0.006116 -0.037529 10 C -0.005653 0.003856 0.548173 4.908262 -0.037491 0.006119 11 H -0.001411 -0.001126 0.006116 -0.037491 0.557167 0.000000 12 H -0.000115 -0.000154 -0.037529 0.006119 0.000000 0.557386 13 H 0.000001 0.000014 0.370402 -0.046131 -0.000114 -0.006252 14 H -0.000049 -0.000162 -0.046131 0.370384 -0.006246 -0.000114 15 C -0.000070 -0.000322 0.000840 0.000765 -0.000017 -0.000144 16 O 0.000030 -0.000416 -0.000016 -0.000016 0.000075 0.000073 17 C 0.000266 0.010710 0.000765 0.000831 -0.000142 -0.000018 18 C 0.002638 -0.011746 -0.036666 -0.021995 -0.016080 0.001786 19 C 0.000125 0.001412 -0.021937 -0.036665 0.001790 -0.016009 20 H -0.000062 0.000251 -0.000332 -0.006958 -0.001036 -0.000046 21 H 0.000008 -0.000032 -0.006967 -0.000320 -0.000047 -0.001044 22 O -0.000002 -0.000018 0.000168 0.000002 0.000000 0.002798 23 O -0.000023 0.005572 0.000002 0.000170 0.002862 0.000000 13 14 15 16 17 18 1 C 0.005022 -0.000160 -0.006541 0.000958 0.000984 -0.012694 2 C -0.048854 0.005480 -0.004694 -0.001353 -0.000214 -0.021840 3 C 0.005480 -0.048841 -0.000226 -0.001381 -0.004710 0.127410 4 C -0.000161 0.005022 0.000981 0.000981 -0.006536 -0.008603 5 H -0.000049 0.000001 0.000268 0.000028 -0.000069 0.000125 6 H -0.000161 0.000014 0.010717 -0.000449 -0.000316 0.001405 7 H 0.000001 -0.000049 -0.000070 0.000030 0.000266 0.002638 8 H 0.000014 -0.000162 -0.000322 -0.000416 0.010710 -0.011746 9 C 0.370402 -0.046131 0.000840 -0.000016 0.000765 -0.036666 10 C -0.046131 0.370384 0.000765 -0.000016 0.000831 -0.021995 11 H -0.000114 -0.006246 -0.000017 0.000075 -0.000142 -0.016080 12 H -0.006252 -0.000114 -0.000144 0.000073 -0.000018 0.001786 13 H 0.581281 -0.006566 -0.000042 0.000000 0.000009 -0.000084 14 H -0.006566 0.581254 0.000009 0.000000 -0.000042 0.000831 15 C -0.000042 0.000009 4.368827 0.208867 -0.024132 -0.025133 16 O 0.000000 0.000000 0.208867 8.371660 0.208744 -0.090820 17 C 0.000009 -0.000042 -0.024132 0.208744 4.368909 0.303176 18 C -0.000084 0.000831 -0.025133 -0.090820 0.303176 5.415980 19 C 0.000837 -0.000083 0.303272 -0.090868 -0.025120 0.346485 20 H -0.000016 0.001219 0.003732 0.002242 -0.027365 0.367262 21 H 0.001209 -0.000015 -0.027375 0.002243 0.003725 -0.030489 22 O -0.000001 0.000000 0.576301 -0.076274 0.000607 0.002986 23 O 0.000000 -0.000001 0.000599 -0.076243 0.576335 -0.066273 19 20 21 22 23 1 C -0.008565 0.000134 0.001398 -0.004906 0.000050 2 C 0.127273 0.001417 -0.016227 -0.000863 0.000018 3 C -0.021847 -0.016241 0.001417 0.000018 -0.000895 4 C -0.012694 0.001405 0.000136 0.000048 -0.004899 5 H 0.002642 0.000008 -0.000062 -0.000023 -0.000002 6 H -0.011765 -0.000032 0.000254 0.005622 -0.000017 7 H 0.000125 -0.000062 0.000008 -0.000002 -0.000023 8 H 0.001412 0.000251 -0.000032 -0.000018 0.005572 9 C -0.021937 -0.000332 -0.006967 0.000168 0.000002 10 C -0.036665 -0.006958 -0.000320 0.000002 0.000170 11 H 0.001790 -0.001036 -0.000047 0.000000 0.002862 12 H -0.016009 -0.000046 -0.001044 0.002798 0.000000 13 H 0.000837 -0.000016 0.001209 -0.000001 0.000000 14 H -0.000083 0.001219 -0.000015 0.000000 -0.000001 15 C 0.303272 0.003732 -0.027375 0.576301 0.000599 16 O -0.090868 0.002242 0.002243 -0.076274 -0.076243 17 C -0.025120 -0.027365 0.003725 0.000607 0.576335 18 C 0.346485 0.367262 -0.030489 0.002986 -0.066273 19 C 5.415960 -0.030509 0.367238 -0.066242 0.002993 20 H -0.030509 0.523950 -0.002981 -0.000023 -0.000002 21 H 0.367238 -0.002981 0.523940 0.000001 -0.000023 22 O -0.066242 -0.000023 0.000001 8.029169 -0.000044 23 O 0.002993 -0.000002 -0.000023 -0.000044 8.029217 Mulliken charges: 1 1 C -0.308278 2 C -0.127086 3 C -0.127026 4 C -0.308420 5 H 0.162798 6 H 0.185799 7 H 0.162878 8 H 0.185856 9 C -0.099019 10 C -0.099208 11 H 0.170301 12 H 0.170086 13 H 0.144175 14 H 0.144197 15 C 0.613518 16 O -0.458067 17 C 0.613603 18 C -0.227660 19 C -0.227724 20 H 0.183983 21 H 0.184014 22 O -0.469324 23 O -0.469395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040318 2 C 0.043000 3 C 0.043274 4 C 0.040314 9 C 0.045157 10 C 0.044990 15 C 0.613518 16 O -0.458067 17 C 0.613603 18 C -0.043677 19 C -0.043710 22 O -0.469324 23 O -0.469395 APT charges: 1 1 C -0.888246 2 C -0.603138 3 C -0.602660 4 C -0.887810 5 H 0.599205 6 H 0.319480 7 H 0.599237 8 H 0.319259 9 C -0.483928 10 C -0.484070 11 H 0.499718 12 H 0.500324 13 H 0.649521 14 H 0.649334 15 C -0.391794 16 O -0.104773 17 C -0.391554 18 C -0.563121 19 C -0.563709 20 H 0.549908 21 H 0.549971 22 O 0.364590 23 O 0.364253 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030439 2 C -0.102814 3 C -0.102942 4 C 0.030685 9 C 0.165593 10 C 0.165265 15 C -0.391794 16 O -0.104773 17 C -0.391554 18 C -0.013212 19 C -0.013738 22 O 0.364590 23 O 0.364253 Electronic spatial extent (au): = 1860.9507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9082 Y= -0.0019 Z= -1.6672 Tot= 6.1389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7046 YY= -81.8863 ZZ= -68.7224 XY= 0.0024 XZ= 1.3969 YZ= 0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9335 YY= -4.1152 ZZ= 9.0487 XY= 0.0024 XZ= 1.3969 YZ= 0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7429 YYY= -0.0156 ZZZ= 1.3368 XYY= 27.8094 XXY= 0.0065 XXZ= -10.6686 XZZ= -0.6380 YZZ= -0.0002 YYZ= -5.1933 XYZ= -0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.3036 YYYY= -835.8856 ZZZZ= -406.0458 XXXY= 0.0126 XXXZ= -10.5036 YYYX= 0.0121 YYYZ= 0.0052 ZZZX= -3.6841 ZZZY= -0.0131 XXYY= -367.4029 XXZZ= -247.2691 YYZZ= -187.7267 XXYZ= 0.0284 YYXZ= -1.3748 ZZXY= -0.0063 N-N= 8.206256875340D+02 E-N=-3.068376003262D+03 KE= 6.069042781618D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 226.724 -0.016 236.096 -4.671 -0.051 136.616 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 0.007777871 -0.020913164 0.027975513 2 6 0.013680601 -0.013472042 -0.014729448 3 6 0.013683748 0.013467919 -0.014778862 4 6 0.007891634 0.020811201 0.028020017 5 1 0.011665588 0.002928099 -0.010938382 6 1 -0.018829868 0.002389102 -0.001987854 7 1 0.011659899 -0.002921166 -0.010962071 8 1 -0.018844550 -0.002341469 -0.001961359 9 6 -0.020333859 0.004610087 -0.003260954 10 6 -0.020358467 -0.004538783 -0.003262453 11 1 -0.004760033 -0.008913666 0.001365976 12 1 -0.004691619 0.008933140 0.001376300 13 1 0.006116138 0.004288209 0.003754569 14 1 0.006102997 -0.004312661 0.003748844 15 6 0.034825050 -0.017490717 0.011753923 16 8 -0.027679308 0.000014480 -0.012236013 17 6 0.034874589 0.017484782 0.011757725 18 6 -0.001546357 0.016543588 0.004412954 19 6 -0.001517361 -0.016595541 0.004333360 20 1 0.009034988 -0.005639803 0.004044368 21 1 0.009046957 0.005670873 0.004021183 22 8 -0.023911263 0.015431366 -0.016213487 23 8 -0.023887376 -0.015433833 -0.016233850 ------------------------------------------------------------------- Cartesian Forces: Max 0.034874589 RMS 0.013966764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027140462 RMS 0.006550881 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 --- -0.03077 0.00105 0.00214 0.00514 0.00935 Eigenvalues --- 0.01415 0.01418 0.01464 0.01645 0.01775 Eigenvalues --- 0.02069 0.02358 0.02974 0.03465 0.03475 Eigenvalues --- 0.03621 0.03831 0.03916 0.04119 0.04346 Eigenvalues --- 0.04695 0.04707 0.05175 0.05346 0.07216 Eigenvalues --- 0.07327 0.07617 0.07957 0.08388 0.09079 Eigenvalues --- 0.10573 0.10903 0.11854 0.11975 0.12738 Eigenvalues --- 0.12899 0.14983 0.17885 0.18311 0.22929 Eigenvalues --- 0.24133 0.26467 0.26800 0.27245 0.27726 Eigenvalues --- 0.28072 0.29040 0.29102 0.29414 0.31162 Eigenvalues --- 0.31856 0.32893 0.32969 0.33378 0.33424 Eigenvalues --- 0.34768 0.34900 0.35373 0.40129 0.41384 Eigenvalues --- 0.44582 0.80624 0.81906 Eigenvectors required to have negative eigenvalues: R7 R11 D83 D85 D43 1 -0.54259 -0.54226 0.15192 -0.15149 -0.14408 D19 D20 D44 D1 D34 1 0.14406 0.13868 -0.13866 -0.13830 0.13823 RFO step: Lambda0=1.464857546D-03 Lambda=-2.18812781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03140140 RMS(Int)= 0.00072673 Iteration 2 RMS(Cart)= 0.00075578 RMS(Int)= 0.00017434 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00017434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81533 0.01365 0.00000 0.03422 0.03422 2.84955 R2 2.87626 0.01628 0.00000 0.04891 0.04891 2.92517 R3 2.12813 -0.01604 0.00000 -0.04575 -0.04575 2.08238 R4 2.12408 -0.01828 0.00000 -0.05004 -0.05004 2.07405 R5 2.63501 0.01070 0.00000 -0.00358 -0.00364 2.63137 R6 2.08296 -0.00960 0.00000 -0.02365 -0.02365 2.05931 R7 4.10151 0.00503 0.00000 0.15692 0.15696 4.25848 R8 2.81527 0.01368 0.00000 0.03429 0.03429 2.84956 R9 2.63508 0.01067 0.00000 -0.00362 -0.00368 2.63139 R10 2.08294 -0.00960 0.00000 -0.02365 -0.02365 2.05930 R11 4.10109 0.00504 0.00000 0.15689 0.15693 4.25802 R12 2.12813 -0.01605 0.00000 -0.04576 -0.04576 2.08237 R13 2.12410 -0.01829 0.00000 -0.05005 -0.05005 2.07406 R14 2.63941 -0.00587 0.00000 0.00759 0.00746 2.64687 R15 2.07772 -0.00804 0.00000 -0.01866 -0.01866 2.05906 R16 2.07774 -0.00804 0.00000 -0.01867 -0.01867 2.05907 R17 2.66387 -0.00274 0.00000 -0.01441 -0.01444 2.64943 R18 2.81235 -0.00988 0.00000 -0.01736 -0.01734 2.79500 R19 2.30647 -0.02714 0.00000 -0.03106 -0.03106 2.27540 R20 2.66377 -0.00275 0.00000 -0.01438 -0.01442 2.64936 R21 2.81220 -0.00984 0.00000 -0.01721 -0.01719 2.79500 R22 2.30648 -0.02714 0.00000 -0.03107 -0.03107 2.27541 R23 2.66473 0.00653 0.00000 -0.01832 -0.01814 2.64658 R24 2.06468 -0.00927 0.00000 -0.02064 -0.02064 2.04404 R25 2.06470 -0.00927 0.00000 -0.02065 -0.02065 2.04404 A1 1.98114 -0.00328 0.00000 -0.00745 -0.00750 1.97364 A2 1.87302 -0.00025 0.00000 -0.00858 -0.00858 1.86444 A3 1.92422 0.00081 0.00000 0.00415 0.00415 1.92837 A4 1.90525 0.00268 0.00000 0.00440 0.00440 1.90965 A5 1.92022 0.00249 0.00000 0.01750 0.01744 1.93766 A6 1.85505 -0.00247 0.00000 -0.01105 -0.01109 1.84396 A7 2.08904 -0.00023 0.00000 -0.00069 -0.00055 2.08849 A8 2.02205 -0.00083 0.00000 0.00267 0.00264 2.02470 A9 1.74153 0.00172 0.00000 -0.00979 -0.00995 1.73158 A10 2.10265 -0.00055 0.00000 -0.00526 -0.00540 2.09725 A11 1.61891 0.00218 0.00000 0.01628 0.01624 1.63515 A12 1.70313 0.00020 0.00000 0.00116 0.00134 1.70448 A13 2.08907 -0.00023 0.00000 -0.00067 -0.00052 2.08854 A14 2.02208 -0.00084 0.00000 0.00261 0.00258 2.02466 A15 1.74236 0.00170 0.00000 -0.00996 -0.01011 1.73225 A16 2.10293 -0.00055 0.00000 -0.00530 -0.00544 2.09749 A17 1.61814 0.00219 0.00000 0.01642 0.01639 1.63453 A18 1.70225 0.00022 0.00000 0.00139 0.00157 1.70383 A19 1.98132 -0.00327 0.00000 -0.00745 -0.00750 1.97382 A20 1.90518 0.00269 0.00000 0.00445 0.00444 1.90962 A21 1.92023 0.00248 0.00000 0.01746 0.01741 1.93764 A22 1.87305 -0.00027 0.00000 -0.00865 -0.00865 1.86439 A23 1.92403 0.00083 0.00000 0.00428 0.00428 1.92831 A24 1.85509 -0.00248 0.00000 -0.01112 -0.01116 1.84393 A25 2.06149 0.00132 0.00000 0.00726 0.00715 2.06864 A26 2.10779 -0.00071 0.00000 -0.00569 -0.00590 2.10189 A27 2.10129 -0.00101 0.00000 -0.00679 -0.00702 2.09428 A28 2.06150 0.00130 0.00000 0.00719 0.00708 2.06858 A29 2.10776 -0.00070 0.00000 -0.00566 -0.00587 2.10189 A30 2.10130 -0.00100 0.00000 -0.00676 -0.00698 2.09432 A31 1.90333 -0.00751 0.00000 -0.01334 -0.01356 1.88977 A32 2.02627 0.02484 0.00000 0.07243 0.07241 2.09869 A33 2.35357 -0.01732 0.00000 -0.05903 -0.05902 2.29455 A34 1.88350 0.01068 0.00000 0.01518 0.01495 1.89844 A35 1.90327 -0.00752 0.00000 -0.01335 -0.01358 1.88969 A36 2.02640 0.02483 0.00000 0.07237 0.07235 2.09875 A37 2.35351 -0.01731 0.00000 -0.05896 -0.05895 2.29456 A38 1.73736 0.00109 0.00000 -0.00342 -0.00332 1.73403 A39 1.87503 0.00011 0.00000 -0.00480 -0.00474 1.87029 A40 1.56487 0.00156 0.00000 0.00392 0.00393 1.56880 A41 1.86739 0.00214 0.00000 0.00533 0.00521 1.87260 A42 2.10160 -0.00178 0.00000 -0.00663 -0.00661 2.09499 A43 2.19869 -0.00189 0.00000 0.00272 0.00275 2.20145 A44 1.73952 0.00106 0.00000 -0.00387 -0.00377 1.73575 A45 1.87529 0.00008 0.00000 -0.00490 -0.00484 1.87045 A46 1.56366 0.00159 0.00000 0.00414 0.00415 1.56781 A47 1.86713 0.00215 0.00000 0.00542 0.00530 1.87243 A48 2.10121 -0.00178 0.00000 -0.00651 -0.00649 2.09472 A49 2.19886 -0.00189 0.00000 0.00266 0.00269 2.20155 D1 -0.57431 -0.00336 0.00000 0.00075 0.00068 -0.57363 D2 2.95688 0.00111 0.00000 0.01071 0.01064 2.96752 D3 1.15160 0.00020 0.00000 0.01388 0.01370 1.16530 D4 1.53237 -0.00220 0.00000 -0.00428 -0.00425 1.52812 D5 -1.21962 0.00227 0.00000 0.00568 0.00570 -1.21392 D6 -3.02490 0.00136 0.00000 0.00884 0.00877 -3.01614 D7 -2.73761 -0.00485 0.00000 -0.02000 -0.01998 -2.75758 D8 0.79359 -0.00039 0.00000 -0.01004 -0.01002 0.78356 D9 -1.01170 -0.00130 0.00000 -0.00688 -0.00696 -1.01866 D10 0.00043 0.00001 0.00000 0.00003 0.00003 0.00046 D11 2.08894 -0.00057 0.00000 -0.01267 -0.01266 2.07628 D12 -2.16493 -0.00059 0.00000 -0.01360 -0.01357 -2.17850 D13 -2.08799 0.00058 0.00000 0.01266 0.01266 -2.07533 D14 0.00052 0.00000 0.00000 -0.00003 -0.00003 0.00049 D15 2.02984 -0.00002 0.00000 -0.00097 -0.00094 2.02890 D16 2.16590 0.00059 0.00000 0.01352 0.01349 2.17939 D17 -2.02878 0.00001 0.00000 0.00083 0.00080 -2.02798 D18 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D19 0.59993 0.00500 0.00000 0.00404 0.00410 0.60402 D20 -2.71094 0.00224 0.00000 -0.03134 -0.03138 -2.74232 D21 -2.94945 0.00027 0.00000 -0.00455 -0.00441 -2.95386 D22 0.02287 -0.00249 0.00000 -0.03992 -0.03989 -0.01702 D23 -1.19603 0.00174 0.00000 0.00586 0.00609 -1.18994 D24 1.77628 -0.00102 0.00000 -0.02951 -0.02938 1.74690 D25 0.86993 -0.00002 0.00000 -0.01149 -0.01148 0.85844 D26 -1.07347 -0.00282 0.00000 -0.01435 -0.01428 -1.08775 D27 2.97820 -0.00143 0.00000 -0.01768 -0.01765 2.96055 D28 2.97770 0.00051 0.00000 -0.01002 -0.00998 2.96773 D29 1.03431 -0.00229 0.00000 -0.01288 -0.01278 1.02153 D30 -1.19720 -0.00090 0.00000 -0.01621 -0.01614 -1.21335 D31 -1.18947 0.00038 0.00000 -0.01221 -0.01219 -1.20166 D32 -3.13286 -0.00242 0.00000 -0.01507 -0.01500 3.13533 D33 0.91881 -0.00103 0.00000 -0.01840 -0.01836 0.90045 D34 0.57360 0.00336 0.00000 -0.00076 -0.00069 0.57291 D35 -1.53312 0.00219 0.00000 0.00428 0.00424 -1.52888 D36 2.73689 0.00485 0.00000 0.02005 0.02002 2.75692 D37 -2.95664 -0.00112 0.00000 -0.01095 -0.01088 -2.96752 D38 1.21983 -0.00228 0.00000 -0.00592 -0.00595 1.21388 D39 -0.79335 0.00038 0.00000 0.00985 0.00983 -0.78352 D40 -1.15192 -0.00020 0.00000 -0.01396 -0.01379 -1.16570 D41 3.02455 -0.00136 0.00000 -0.00893 -0.00885 3.01570 D42 1.01138 0.00130 0.00000 0.00684 0.00693 1.01830 D43 -0.59966 -0.00500 0.00000 -0.00409 -0.00415 -0.60380 D44 2.71134 -0.00224 0.00000 0.03128 0.03133 2.74266 D45 2.94879 -0.00026 0.00000 0.00475 0.00461 2.95340 D46 -0.02341 0.00250 0.00000 0.04012 0.04009 0.01668 D47 1.19682 -0.00176 0.00000 -0.00602 -0.00625 1.19057 D48 -1.77537 0.00101 0.00000 0.02935 0.02923 -1.74615 D49 -0.87300 0.00003 0.00000 0.01171 0.01171 -0.86129 D50 1.06973 0.00284 0.00000 0.01469 0.01463 1.08436 D51 -2.98171 0.00145 0.00000 0.01803 0.01800 -2.96371 D52 -2.98076 -0.00050 0.00000 0.01020 0.01016 -2.97060 D53 -1.03804 0.00230 0.00000 0.01319 0.01309 -1.02495 D54 1.19371 0.00091 0.00000 0.01652 0.01646 1.21016 D55 1.18638 -0.00037 0.00000 0.01240 0.01238 1.19877 D56 3.12911 0.00243 0.00000 0.01538 0.01531 -3.13877 D57 -0.92233 0.00104 0.00000 0.01872 0.01868 -0.90365 D58 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D59 2.97285 -0.00272 0.00000 -0.03509 -0.03516 2.93768 D60 -2.97297 0.00273 0.00000 0.03518 0.03526 -2.93771 D61 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00008 D62 -0.01658 -0.00340 0.00000 -0.03926 -0.03976 -0.05634 D63 3.12224 -0.00203 0.00000 -0.02021 -0.01907 3.10316 D64 -1.93939 0.00085 0.00000 0.02911 0.02915 -1.91025 D65 0.01041 0.00201 0.00000 0.02390 0.02398 0.03438 D66 2.68136 -0.00128 0.00000 0.02802 0.02797 2.70932 D67 1.20571 -0.00100 0.00000 0.00464 0.00498 1.21070 D68 -3.12767 0.00017 0.00000 -0.00057 -0.00018 -3.12785 D69 -0.45672 -0.00312 0.00000 0.00355 0.00380 -0.45292 D70 0.01638 0.00342 0.00000 0.03942 0.03991 0.05630 D71 -3.12280 0.00202 0.00000 0.02038 0.01925 -3.10355 D72 1.93887 -0.00086 0.00000 -0.02929 -0.02933 1.90954 D73 -0.00987 -0.00205 0.00000 -0.02433 -0.02441 -0.03428 D74 -2.68168 0.00125 0.00000 -0.02821 -0.02815 -2.70983 D75 -1.20579 0.00100 0.00000 -0.00488 -0.00523 -1.21101 D76 3.12866 -0.00019 0.00000 0.00008 -0.00031 3.12835 D77 0.45685 0.00311 0.00000 -0.00380 -0.00405 0.45280 D78 0.00212 -0.00002 0.00000 -0.00025 -0.00025 0.00187 D79 -1.85247 -0.00214 0.00000 0.00385 0.00379 -1.84868 D80 1.79366 0.00125 0.00000 0.00254 0.00261 1.79627 D81 1.85427 0.00214 0.00000 -0.00385 -0.00378 1.85048 D82 -0.00032 0.00002 0.00000 0.00025 0.00026 -0.00006 D83 -2.63737 0.00341 0.00000 -0.00105 -0.00092 -2.63830 D84 -1.79074 -0.00126 0.00000 -0.00287 -0.00293 -1.79367 D85 2.63786 -0.00338 0.00000 0.00123 0.00111 2.63897 D86 0.00081 0.00000 0.00000 -0.00007 -0.00007 0.00074 Item Value Threshold Converged? Maximum Force 0.027140 0.000450 NO RMS Force 0.006551 0.000300 NO Maximum Displacement 0.133626 0.001800 NO RMS Displacement 0.031317 0.001200 NO Predicted change in Energy=-1.084643D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973824 -0.775967 1.464304 2 6 0 -1.395574 -1.364955 0.141794 3 6 0 -1.392263 1.365535 0.145323 4 6 0 -0.971619 0.771961 1.466142 5 1 0 -1.688467 -1.142140 2.218952 6 1 0 0.004406 -1.171396 1.766452 7 1 0 -1.684852 1.138345 2.222014 8 1 0 0.007875 1.163860 1.768809 9 6 0 -2.333558 -0.697875 -0.641879 10 6 0 -2.331899 0.702785 -0.640062 11 1 0 -1.247720 2.440169 0.036763 12 1 0 -1.254113 -2.439727 0.030528 13 1 0 -2.920836 -1.240913 -1.381787 14 1 0 -2.917814 1.249169 -1.378588 15 6 0 1.460144 -1.139996 -0.251486 16 8 0 2.074265 -0.000437 0.286947 17 6 0 1.460746 1.139548 -0.251173 18 6 0 0.348405 0.700373 -1.121470 19 6 0 0.347967 -0.700138 -1.121649 20 1 0 0.004959 1.338405 -1.924556 21 1 0 0.004739 -1.337837 -1.925094 22 8 0 1.855990 -2.238477 0.042593 23 8 0 1.856852 2.237790 0.043462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507916 0.000000 3 C 2.549673 2.730495 0.000000 4 C 1.547931 2.549519 1.507924 0.000000 5 H 1.101949 2.109507 3.267432 2.178159 0.000000 6 H 1.097539 2.153351 3.318849 2.195324 1.752550 7 H 2.178136 3.267646 2.109471 1.101944 2.280490 8 H 2.195310 3.318397 2.153315 1.097544 2.897903 9 C 2.508183 1.392463 2.400705 2.908444 2.966120 10 C 2.908510 2.400740 1.392474 2.508235 3.462906 11 H 3.529366 3.809444 1.089732 2.214108 4.217718 12 H 2.214130 1.089737 3.809500 3.529268 2.581007 13 H 3.479549 2.159424 3.385584 3.995224 3.807074 14 H 3.995285 3.385619 2.159433 3.479639 4.491319 15 C 3.000109 2.891437 3.817246 3.538263 4.002102 16 O 3.358343 3.731323 3.728640 3.356265 4.381128 17 C 3.541072 3.819100 2.889280 3.000116 4.607078 18 C 3.257928 2.983770 2.253249 2.905740 4.324595 19 C 2.905173 2.253488 2.983391 3.256539 3.937264 20 H 4.112536 3.679600 2.497472 3.573710 5.117563 21 H 3.572296 2.496726 3.680552 4.111570 4.480888 22 O 3.488272 3.368316 4.852896 4.368593 4.301356 23 O 4.371985 4.854659 3.365702 3.488972 5.359661 6 7 8 9 10 6 H 0.000000 7 H 2.897590 0.000000 8 H 2.335260 1.752533 0.000000 9 C 3.389743 3.463294 3.841847 0.000000 10 C 3.842158 2.966457 3.389660 1.400662 0.000000 11 H 4.195598 2.580922 2.491078 3.389236 2.156858 12 H 2.491177 4.217908 4.195245 2.156707 3.389203 13 H 4.298056 4.491760 4.928138 1.089610 2.162167 14 H 4.928466 3.807468 4.298028 2.162192 1.089611 15 C 2.488420 4.604350 3.390934 3.839278 4.233960 16 O 2.800785 4.378615 2.796689 4.558294 4.557208 17 C 3.395909 4.001430 2.488324 4.233854 3.837467 18 C 3.458605 3.937619 2.946947 3.062357 2.723194 19 C 2.946395 4.323477 3.456139 2.724108 3.062972 20 H 4.463478 4.482135 3.697489 3.355646 2.741321 21 H 3.695296 5.117099 4.461325 2.742959 3.357874 22 O 2.745672 5.356338 4.239251 4.516002 5.162892 23 O 4.245326 4.300993 2.747520 5.162108 4.513211 11 12 13 14 15 11 H 0.000000 12 H 4.879905 0.000000 13 H 4.285087 2.491939 0.000000 14 H 2.492170 4.285028 2.490086 0.000000 15 C 4.498133 3.022586 4.525567 5.113217 0.000000 16 O 4.129738 4.134488 5.410591 5.408916 1.402016 17 C 3.018330 4.501225 5.113037 4.522706 2.279544 18 C 2.629830 3.708827 3.811075 3.321968 2.319438 19 C 3.708054 2.630655 3.323430 3.811973 1.479052 20 H 2.574852 4.436429 3.937989 2.974667 3.325537 21 H 4.437439 2.573583 2.977174 3.941140 2.226725 22 O 5.614515 3.116630 5.083509 6.080512 1.204092 23 O 3.111169 5.617601 6.079393 5.079078 3.413767 16 17 18 19 20 16 O 0.000000 17 C 1.401979 0.000000 18 C 2.335245 1.479052 0.000000 19 C 2.335343 2.319579 1.400511 0.000000 20 H 3.311385 2.226897 1.081659 2.217650 0.000000 21 H 3.311299 3.325568 2.217706 1.081661 2.676242 22 O 2.261897 3.413733 3.502099 2.448689 4.482195 23 O 2.261904 1.204095 2.448699 3.502233 2.848069 21 22 23 21 H 0.000000 22 O 2.847819 0.000000 23 O 4.482259 4.476267 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008806 0.775882 1.444648 2 6 0 1.397934 1.364847 0.112165 3 6 0 1.394570 -1.365643 0.115781 4 6 0 1.006567 -0.772046 1.446544 5 1 0 1.741810 1.142019 2.181492 6 1 0 0.038323 1.171361 1.770761 7 1 0 1.738154 -1.138465 2.184647 8 1 0 0.034792 -1.163894 1.773209 9 6 0 2.316327 0.697718 -0.694338 10 6 0 2.314641 -0.702942 -0.692477 11 1 0 1.247346 -2.440270 0.010810 12 1 0 1.253834 2.439627 0.004409 13 1 0 2.885259 1.240725 -1.448466 14 1 0 2.882188 -1.249357 -1.445188 15 6 0 -1.466604 1.140034 -0.210766 16 8 0 -2.067356 0.000507 0.342610 17 6 0 -1.467315 -1.139510 -0.210433 18 6 0 -0.376691 -0.700393 -1.107823 19 6 0 -0.376186 0.700118 -1.108016 20 1 0 -0.053132 -1.338443 -1.919111 21 1 0 -0.052788 1.337799 -1.919660 22 8 0 -1.855041 2.238536 0.092957 23 8 0 -1.856112 -2.237731 0.093857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020436 0.8699646 0.6677526 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1278555877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Exo\REdo\B3LYP always force\b3lyp once force exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000002 -0.009558 0.000046 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678113693 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001469855 -0.004317344 0.005365137 2 6 0.004514995 -0.001815679 -0.004672651 3 6 0.004525628 0.001813015 -0.004704855 4 6 0.001503514 0.004302610 0.005371216 5 1 0.001655589 0.000388335 -0.001732155 6 1 -0.003140485 -0.000347062 0.000272003 7 1 0.001655911 -0.000382672 -0.001736677 8 1 -0.003140802 0.000351349 0.000284965 9 6 -0.006668914 0.000690952 0.001626773 10 6 -0.006676831 -0.000684555 0.001635454 11 1 -0.001941720 -0.001322538 0.000440515 12 1 -0.001910479 0.001331522 0.000440187 13 1 0.001939757 0.000861336 -0.000090355 14 1 0.001935534 -0.000865235 -0.000089567 15 6 0.007840438 -0.001618091 0.001402670 16 8 -0.007029183 0.000004607 -0.001113314 17 6 0.007849407 0.001606233 0.001401699 18 6 -0.001454226 0.003241752 0.000748530 19 6 -0.001451674 -0.003256758 0.000693135 20 1 0.002870285 -0.000619853 0.000340986 21 1 0.002870931 0.000639103 0.000326466 22 8 -0.003614052 0.000608708 -0.003099099 23 8 -0.003603478 -0.000609735 -0.003111062 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849407 RMS 0.002975818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005525414 RMS 0.001339297 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 --- -0.03076 0.00105 0.00214 0.00514 0.00923 Eigenvalues --- 0.01415 0.01417 0.01464 0.01646 0.01774 Eigenvalues --- 0.02069 0.02357 0.02937 0.03444 0.03474 Eigenvalues --- 0.03620 0.03864 0.03915 0.04117 0.04347 Eigenvalues --- 0.04692 0.04706 0.05174 0.05346 0.07033 Eigenvalues --- 0.07325 0.07617 0.07885 0.08387 0.09074 Eigenvalues --- 0.10574 0.10901 0.11846 0.11964 0.12749 Eigenvalues --- 0.12895 0.14982 0.17882 0.18301 0.22915 Eigenvalues --- 0.24130 0.26515 0.26799 0.27320 0.27726 Eigenvalues --- 0.28062 0.29035 0.29343 0.29413 0.31233 Eigenvalues --- 0.31849 0.32919 0.32969 0.33389 0.33424 Eigenvalues --- 0.34732 0.34900 0.35276 0.40126 0.41382 Eigenvalues --- 0.44541 0.80623 0.82206 Eigenvectors required to have negative eigenvalues: R7 R11 D83 D85 D43 1 -0.55109 -0.55078 0.14861 -0.14822 -0.14046 D19 D20 D44 D1 D34 1 0.14045 0.13571 -0.13569 -0.13425 0.13420 RFO step: Lambda0=6.077937993D-05 Lambda=-2.27062146D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01924691 RMS(Int)= 0.00037133 Iteration 2 RMS(Cart)= 0.00042753 RMS(Int)= 0.00013669 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84955 0.00339 0.00000 0.01168 0.01163 2.86118 R2 2.92517 0.00418 0.00000 0.01808 0.01795 2.94312 R3 2.08238 -0.00239 0.00000 -0.00719 -0.00719 2.07519 R4 2.07405 -0.00260 0.00000 -0.00685 -0.00685 2.06719 R5 2.63137 0.00250 0.00000 -0.00217 -0.00212 2.62926 R6 2.05931 -0.00161 0.00000 -0.00441 -0.00441 2.05489 R7 4.25848 0.00239 0.00000 0.05994 0.05995 4.31843 R8 2.84956 0.00340 0.00000 0.01170 0.01165 2.86122 R9 2.63139 0.00250 0.00000 -0.00217 -0.00213 2.62927 R10 2.05930 -0.00161 0.00000 -0.00440 -0.00440 2.05489 R11 4.25802 0.00240 0.00000 0.05982 0.05982 4.31785 R12 2.08237 -0.00239 0.00000 -0.00718 -0.00718 2.07519 R13 2.07406 -0.00260 0.00000 -0.00686 -0.00686 2.06720 R14 2.64687 -0.00119 0.00000 0.00444 0.00454 2.65141 R15 2.05906 -0.00141 0.00000 -0.00372 -0.00372 2.05535 R16 2.05907 -0.00142 0.00000 -0.00372 -0.00372 2.05534 R17 2.64943 -0.00011 0.00000 -0.00419 -0.00420 2.64522 R18 2.79500 -0.00110 0.00000 0.00042 0.00042 2.79543 R19 2.27540 -0.00250 0.00000 -0.00307 -0.00307 2.27233 R20 2.64936 -0.00011 0.00000 -0.00415 -0.00416 2.64519 R21 2.79500 -0.00109 0.00000 0.00043 0.00044 2.79544 R22 2.27541 -0.00250 0.00000 -0.00308 -0.00308 2.27233 R23 2.64658 0.00182 0.00000 -0.00504 -0.00499 2.64159 R24 2.04404 -0.00153 0.00000 -0.00292 -0.00292 2.04112 R25 2.04404 -0.00153 0.00000 -0.00293 -0.00293 2.04111 A1 1.97364 -0.00082 0.00000 -0.00373 -0.00374 1.96990 A2 1.86444 -0.00015 0.00000 -0.00626 -0.00629 1.85816 A3 1.92837 0.00024 0.00000 0.00505 0.00503 1.93340 A4 1.90965 0.00060 0.00000 -0.00239 -0.00244 1.90721 A5 1.93766 0.00075 0.00000 0.01073 0.01071 1.94837 A6 1.84396 -0.00064 0.00000 -0.00427 -0.00425 1.83971 A7 2.08849 -0.00028 0.00000 -0.00490 -0.00491 2.08358 A8 2.02470 -0.00013 0.00000 0.00230 0.00211 2.02681 A9 1.73158 0.00039 0.00000 -0.00071 -0.00066 1.73092 A10 2.09725 -0.00026 0.00000 -0.00849 -0.00873 2.08852 A11 1.63515 0.00111 0.00000 0.01614 0.01612 1.65127 A12 1.70448 0.00014 0.00000 0.01159 0.01167 1.71614 A13 2.08854 -0.00028 0.00000 -0.00493 -0.00495 2.08359 A14 2.02466 -0.00013 0.00000 0.00229 0.00210 2.02676 A15 1.73225 0.00038 0.00000 -0.00097 -0.00092 1.73132 A16 2.09749 -0.00026 0.00000 -0.00868 -0.00892 2.08856 A17 1.63453 0.00111 0.00000 0.01652 0.01650 1.65103 A18 1.70383 0.00015 0.00000 0.01206 0.01215 1.71597 A19 1.97382 -0.00082 0.00000 -0.00383 -0.00384 1.96998 A20 1.90962 0.00060 0.00000 -0.00236 -0.00240 1.90722 A21 1.93764 0.00075 0.00000 0.01072 0.01071 1.94834 A22 1.86439 -0.00015 0.00000 -0.00627 -0.00630 1.85809 A23 1.92831 0.00025 0.00000 0.00516 0.00513 1.93344 A24 1.84393 -0.00064 0.00000 -0.00429 -0.00426 1.83967 A25 2.06864 0.00029 0.00000 0.00109 0.00099 2.06964 A26 2.10189 -0.00026 0.00000 -0.00409 -0.00453 2.09737 A27 2.09428 -0.00026 0.00000 -0.00545 -0.00590 2.08838 A28 2.06858 0.00029 0.00000 0.00110 0.00100 2.06958 A29 2.10189 -0.00026 0.00000 -0.00409 -0.00452 2.09737 A30 2.09432 -0.00025 0.00000 -0.00546 -0.00591 2.08841 A31 1.88977 -0.00172 0.00000 -0.00344 -0.00395 1.88583 A32 2.09869 0.00553 0.00000 0.02101 0.02126 2.11995 A33 2.29455 -0.00382 0.00000 -0.01766 -0.01741 2.27714 A34 1.89844 0.00244 0.00000 0.00219 0.00140 1.89984 A35 1.88969 -0.00172 0.00000 -0.00339 -0.00391 1.88579 A36 2.09875 0.00552 0.00000 0.02098 0.02123 2.11998 A37 2.29456 -0.00381 0.00000 -0.01766 -0.01741 2.27715 A38 1.73403 0.00051 0.00000 -0.00067 -0.00056 1.73348 A39 1.87029 -0.00008 0.00000 -0.00275 -0.00275 1.86754 A40 1.56880 0.00066 0.00000 0.01574 0.01570 1.58450 A41 1.87260 0.00045 0.00000 0.00021 -0.00004 1.87256 A42 2.09499 -0.00063 0.00000 -0.01221 -0.01213 2.08287 A43 2.20145 -0.00041 0.00000 0.00454 0.00456 2.20601 A44 1.73575 0.00049 0.00000 -0.00165 -0.00153 1.73422 A45 1.87045 -0.00009 0.00000 -0.00287 -0.00288 1.86757 A46 1.56781 0.00067 0.00000 0.01618 0.01614 1.58395 A47 1.87243 0.00045 0.00000 0.00031 0.00007 1.87250 A48 2.09472 -0.00062 0.00000 -0.01197 -0.01188 2.08284 A49 2.20155 -0.00041 0.00000 0.00447 0.00450 2.20604 D1 -0.57363 -0.00128 0.00000 -0.01225 -0.01226 -0.58588 D2 2.96752 0.00053 0.00000 0.01865 0.01870 2.98622 D3 1.16530 0.00019 0.00000 0.00509 0.00505 1.17035 D4 1.52812 -0.00113 0.00000 -0.02166 -0.02166 1.50646 D5 -1.21392 0.00068 0.00000 0.00924 0.00930 -1.20462 D6 -3.01614 0.00034 0.00000 -0.00433 -0.00435 -3.02049 D7 -2.75758 -0.00184 0.00000 -0.02760 -0.02761 -2.78519 D8 0.78356 -0.00004 0.00000 0.00331 0.00335 0.78691 D9 -1.01866 -0.00037 0.00000 -0.01026 -0.01030 -1.02896 D10 0.00046 0.00000 0.00000 -0.00024 -0.00024 0.00022 D11 2.07628 -0.00030 0.00000 -0.01220 -0.01220 2.06408 D12 -2.17850 -0.00029 0.00000 -0.01260 -0.01262 -2.19112 D13 -2.07533 0.00030 0.00000 0.01166 0.01166 -2.06366 D14 0.00049 0.00000 0.00000 -0.00030 -0.00030 0.00019 D15 2.02890 0.00001 0.00000 -0.00070 -0.00072 2.02818 D16 2.17939 0.00029 0.00000 0.01207 0.01208 2.19147 D17 -2.02798 -0.00002 0.00000 0.00011 0.00013 -2.02785 D18 0.00043 0.00000 0.00000 -0.00030 -0.00030 0.00013 D19 0.60402 0.00171 0.00000 0.01473 0.01475 0.61877 D20 -2.74232 0.00046 0.00000 -0.03243 -0.03245 -2.77477 D21 -2.95386 -0.00013 0.00000 -0.01495 -0.01479 -2.96865 D22 -0.01702 -0.00139 0.00000 -0.06211 -0.06198 -0.07901 D23 -1.18994 0.00066 0.00000 0.00685 0.00689 -1.18305 D24 1.74690 -0.00060 0.00000 -0.04031 -0.04031 1.70659 D25 0.85844 -0.00010 0.00000 -0.00589 -0.00607 0.85237 D26 -1.08775 -0.00076 0.00000 -0.00471 -0.00468 -1.09244 D27 2.96055 -0.00056 0.00000 -0.01514 -0.01519 2.94536 D28 2.96773 -0.00007 0.00000 -0.00738 -0.00752 2.96021 D29 1.02153 -0.00073 0.00000 -0.00620 -0.00612 1.01540 D30 -1.21335 -0.00053 0.00000 -0.01662 -0.01663 -1.22998 D31 -1.20166 -0.00009 0.00000 -0.01107 -0.01113 -1.21279 D32 3.13533 -0.00076 0.00000 -0.00989 -0.00974 3.12558 D33 0.90045 -0.00055 0.00000 -0.02032 -0.02025 0.88020 D34 0.57291 0.00128 0.00000 0.01265 0.01266 0.58557 D35 -1.52888 0.00113 0.00000 0.02210 0.02209 -1.50679 D36 2.75692 0.00184 0.00000 0.02800 0.02801 2.78493 D37 -2.96752 -0.00053 0.00000 -0.01894 -0.01899 -2.98651 D38 1.21388 -0.00068 0.00000 -0.00949 -0.00956 1.20432 D39 -0.78352 0.00003 0.00000 -0.00359 -0.00363 -0.78715 D40 -1.16570 -0.00019 0.00000 -0.00497 -0.00493 -1.17063 D41 3.01570 -0.00034 0.00000 0.00448 0.00450 3.02020 D42 1.01830 0.00037 0.00000 0.01038 0.01043 1.02873 D43 -0.60380 -0.00172 0.00000 -0.01493 -0.01495 -0.61875 D44 2.74266 -0.00046 0.00000 0.03217 0.03219 2.77486 D45 2.95340 0.00014 0.00000 0.01543 0.01526 2.96866 D46 0.01668 0.00140 0.00000 0.06253 0.06240 0.07908 D47 1.19057 -0.00066 0.00000 -0.00714 -0.00718 1.18340 D48 -1.74615 0.00059 0.00000 0.03997 0.03997 -1.70618 D49 -0.86129 0.00011 0.00000 0.00716 0.00735 -0.85394 D50 1.08436 0.00078 0.00000 0.00630 0.00628 1.09063 D51 -2.96371 0.00057 0.00000 0.01667 0.01672 -2.94699 D52 -2.97060 0.00007 0.00000 0.00863 0.00878 -2.96182 D53 -1.02495 0.00074 0.00000 0.00777 0.00771 -1.01724 D54 1.21016 0.00054 0.00000 0.01814 0.01815 1.22832 D55 1.19877 0.00010 0.00000 0.01240 0.01247 1.21123 D56 -3.13877 0.00077 0.00000 0.01154 0.01139 -3.12738 D57 -0.90365 0.00056 0.00000 0.02191 0.02183 -0.88182 D58 0.00005 0.00000 0.00000 0.00004 0.00004 0.00009 D59 2.93768 -0.00125 0.00000 -0.04669 -0.04670 2.89098 D60 -2.93771 0.00125 0.00000 0.04682 0.04683 -2.89089 D61 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D62 -0.05634 -0.00154 0.00000 -0.06301 -0.06303 -0.11937 D63 3.10316 -0.00092 0.00000 -0.05856 -0.05851 3.04465 D64 -1.91025 0.00064 0.00000 0.04189 0.04185 -1.86840 D65 0.03438 0.00088 0.00000 0.03819 0.03813 0.07251 D66 2.70932 -0.00030 0.00000 0.02649 0.02649 2.73582 D67 1.21070 0.00006 0.00000 0.03734 0.03734 1.24804 D68 -3.12785 0.00029 0.00000 0.03364 0.03362 -3.09423 D69 -0.45292 -0.00089 0.00000 0.02194 0.02199 -0.43093 D70 0.05630 0.00155 0.00000 0.06315 0.06317 0.11947 D71 -3.10355 0.00092 0.00000 0.05899 0.05894 -3.04461 D72 1.90954 -0.00065 0.00000 -0.04177 -0.04173 1.86781 D73 -0.03428 -0.00090 0.00000 -0.03857 -0.03851 -0.07279 D74 -2.70983 0.00029 0.00000 -0.02634 -0.02635 -2.73619 D75 -1.21101 -0.00006 0.00000 -0.03756 -0.03757 -1.24858 D76 3.12835 -0.00031 0.00000 -0.03436 -0.03434 3.09401 D77 0.45280 0.00088 0.00000 -0.02213 -0.02218 0.43062 D78 0.00187 -0.00001 0.00000 -0.00089 -0.00088 0.00099 D79 -1.84868 -0.00071 0.00000 0.00203 0.00200 -1.84668 D80 1.79627 0.00061 0.00000 0.02043 0.02047 1.81674 D81 1.85048 0.00071 0.00000 -0.00269 -0.00265 1.84784 D82 -0.00006 0.00001 0.00000 0.00023 0.00023 0.00017 D83 -2.63830 0.00133 0.00000 0.01863 0.01870 -2.61959 D84 -1.79367 -0.00062 0.00000 -0.02176 -0.02180 -1.81546 D85 2.63897 -0.00132 0.00000 -0.01884 -0.01892 2.62005 D86 0.00074 0.00000 0.00000 -0.00044 -0.00044 0.00029 Item Value Threshold Converged? Maximum Force 0.005525 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.081105 0.001800 NO RMS Displacement 0.019253 0.001200 NO Predicted change in Energy=-1.180489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976736 -0.780387 1.474737 2 6 0 -1.404142 -1.366800 0.145883 3 6 0 -1.401392 1.367462 0.149035 4 6 0 -0.975007 0.777041 1.476464 5 1 0 -1.696374 -1.142920 2.220799 6 1 0 -0.008666 -1.185098 1.784076 7 1 0 -1.693693 1.139523 2.223467 8 1 0 -0.005984 1.178885 1.786574 9 6 0 -2.354119 -0.699348 -0.620854 10 6 0 -2.352759 0.703717 -0.619208 11 1 0 -1.276920 2.442299 0.040979 12 1 0 -1.281820 -2.441622 0.035243 13 1 0 -2.919817 -1.236053 -1.379075 14 1 0 -2.917410 1.243327 -1.376144 15 6 0 1.475888 -1.139186 -0.259142 16 8 0 2.051425 -0.001214 0.318086 17 6 0 1.477075 1.137898 -0.258036 18 6 0 0.367933 0.699262 -1.133069 19 6 0 0.367285 -0.698607 -1.133870 20 1 0 0.044781 1.340757 -1.939731 21 1 0 0.043784 -1.338907 -1.941337 22 8 0 1.874068 -2.243900 -0.000325 23 8 0 1.876407 2.241956 0.001789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514071 0.000000 3 C 2.559507 2.734266 0.000000 4 C 1.557430 2.559426 1.514090 0.000000 5 H 1.098142 2.107320 3.268217 2.181893 0.000000 6 H 1.093912 2.159640 3.335957 2.208717 1.743808 7 H 2.181897 3.268310 2.107288 1.098142 2.282446 8 H 2.208699 3.335750 2.159689 1.093916 2.904609 9 C 2.509034 1.391343 2.402524 2.912115 2.950317 10 C 2.912149 2.402558 1.391350 2.509067 3.450587 11 H 3.539983 3.812667 1.087402 2.219201 4.216794 12 H 2.219217 1.087403 3.812659 3.539922 2.575876 13 H 3.482447 2.154034 3.379205 3.998617 3.803233 14 H 3.998644 3.379247 2.154041 3.482488 4.485878 15 C 3.024969 2.917263 3.837790 3.562463 4.026582 16 O 3.333874 3.719600 3.718037 3.332688 4.355434 17 C 3.564198 3.839020 2.916158 3.025130 4.627908 18 C 3.286054 3.007421 2.284906 2.935847 4.347807 19 C 2.935628 2.285214 3.007109 3.285290 3.963572 20 H 4.147450 3.712146 2.540684 3.609450 5.148814 21 H 3.608736 2.540424 3.712496 4.146871 4.515522 22 O 3.527714 3.396665 4.877795 4.407292 4.346677 23 O 4.409599 4.879128 3.395643 3.528626 5.398719 6 7 8 9 10 6 H 0.000000 7 H 2.904522 0.000000 8 H 2.363987 1.743785 0.000000 9 C 3.394229 3.450763 3.851909 0.000000 10 C 3.852035 2.950440 3.394249 1.403067 0.000000 11 H 4.219582 2.575690 2.501718 3.386492 2.148475 12 H 2.501638 4.216938 4.219359 2.148443 3.386499 13 H 4.299177 4.486095 4.933932 1.087643 2.159088 14 H 4.934069 3.803348 4.299225 2.159107 1.087640 15 C 2.526014 4.626241 3.428462 3.872111 4.264326 16 O 2.791896 4.354040 2.789628 4.558269 4.557662 17 C 3.431320 4.026366 2.526177 4.264405 3.871251 18 C 3.493190 3.963643 2.982309 3.102908 2.768797 19 C 2.982016 4.347190 3.491891 2.769336 3.103229 20 H 4.499949 4.516083 3.730165 3.414116 2.810302 21 H 3.728956 5.148498 4.498786 2.811165 3.415225 22 O 2.801756 5.396454 4.294539 4.544035 5.190138 23 O 4.298227 4.347048 2.803386 5.190020 4.542869 11 12 13 14 15 11 H 0.000000 12 H 4.883927 0.000000 13 H 4.271527 2.477241 0.000000 14 H 2.477293 4.271535 2.479383 0.000000 15 C 4.527147 3.063977 4.537163 5.121048 0.000000 16 O 4.138288 4.140787 5.396150 5.395241 1.399792 17 C 3.061921 4.528849 5.121038 4.535723 2.277085 18 C 2.668729 3.735209 3.822991 3.338948 2.317586 19 C 3.734833 2.669170 3.339762 3.823483 1.479277 20 H 2.623643 4.468421 3.967761 3.016902 3.320025 21 H 4.468933 2.622989 3.018219 3.969389 2.218240 22 O 5.647203 3.162275 5.089011 6.083740 1.202467 23 O 3.159928 5.649020 6.083346 5.086909 3.414766 16 17 18 19 20 16 O 0.000000 17 C 1.399775 0.000000 18 C 2.330378 1.479284 0.000000 19 C 2.330421 2.317643 1.397869 0.000000 20 H 3.305336 2.218269 1.080115 2.216400 0.000000 21 H 3.305305 3.319999 2.216417 1.080111 2.679665 22 O 2.272110 3.414759 3.494818 2.437878 4.467365 23 O 2.272111 1.202464 2.437889 3.494865 2.817182 21 22 23 21 H 0.000000 22 O 2.817175 0.000000 23 O 4.467307 4.485858 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 1.032017 0.779806 1.444316 2 6 0 1.409188 1.366773 0.100581 3 6 0 1.406963 -1.367491 0.102823 4 6 0 1.030585 -0.777623 1.445530 5 1 0 1.779081 1.142185 2.162991 6 1 0 0.076172 1.184249 1.789900 7 1 0 1.776840 -1.140260 2.164914 8 1 0 0.073936 -1.179736 1.791623 9 6 0 2.329833 0.699753 -0.701498 10 6 0 2.328744 -0.703313 -0.700322 11 1 0 1.278685 -2.442309 -0.000885 12 1 0 1.282642 2.441614 -0.004996 13 1 0 2.866611 1.236826 -1.480208 14 1 0 2.864684 -1.242555 -1.478105 15 6 0 -1.483974 1.138839 -0.196209 16 8 0 -2.037285 0.000564 0.401782 17 6 0 -1.484781 -1.138245 -0.195900 18 6 0 -0.409310 -0.699111 -1.111762 19 6 0 -0.408899 0.698758 -1.112069 20 1 0 -0.116549 -1.340260 -1.930215 21 1 0 -0.116010 1.339404 -1.930867 22 8 0 -1.872329 2.243395 0.077770 23 8 0 -1.873923 -2.242463 0.078312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961550 0.8599376 0.6619043 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6589576890 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Exo\REdo\B3LYP always force\b3lyp once force exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000141 -0.004550 -0.000039 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679296890 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100861 -0.000471267 0.000417969 2 6 0.000500128 0.000078072 -0.000269366 3 6 0.000501285 -0.000067765 -0.000273817 4 6 0.000106448 0.000473128 0.000416172 5 1 0.000051179 0.000086765 -0.000067629 6 1 -0.000278255 0.000004655 -0.000012626 7 1 0.000051580 -0.000087733 -0.000069684 8 1 -0.000278722 -0.000004436 -0.000013531 9 6 -0.000591811 0.000164546 0.000091128 10 6 -0.000593847 -0.000175659 0.000099001 11 1 -0.000090694 0.000046716 0.000059372 12 1 -0.000087205 -0.000045806 0.000060932 13 1 -0.000032380 -0.000015088 -0.000022474 14 1 -0.000033435 0.000015373 -0.000022330 15 6 0.000111064 -0.000561924 0.000142417 16 8 0.000157355 0.000000705 0.000164530 17 6 0.000119705 0.000553954 0.000142483 18 6 -0.000133436 0.000580812 -0.000040813 19 6 -0.000136113 -0.000579741 -0.000059838 20 1 0.000380121 -0.000054203 -0.000103486 21 1 0.000379909 0.000058455 -0.000108453 22 8 -0.000101002 0.000392729 -0.000264700 23 8 -0.000102735 -0.000392287 -0.000265257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593847 RMS 0.000261379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452250 RMS 0.000127433 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 --- -0.03038 0.00105 0.00214 0.00514 0.00999 Eigenvalues --- 0.01414 0.01463 0.01470 0.01701 0.01774 Eigenvalues --- 0.02069 0.02357 0.02890 0.03430 0.03474 Eigenvalues --- 0.03620 0.03895 0.03914 0.04115 0.04349 Eigenvalues --- 0.04684 0.04705 0.05173 0.05343 0.06883 Eigenvalues --- 0.07323 0.07616 0.07860 0.08386 0.09064 Eigenvalues --- 0.10573 0.10893 0.11822 0.11917 0.12743 Eigenvalues --- 0.12885 0.14978 0.17878 0.18300 0.22882 Eigenvalues --- 0.24107 0.26508 0.26799 0.27301 0.27725 Eigenvalues --- 0.28043 0.29027 0.29323 0.29412 0.31244 Eigenvalues --- 0.31850 0.32912 0.32969 0.33391 0.33424 Eigenvalues --- 0.34704 0.34900 0.35202 0.40123 0.41369 Eigenvalues --- 0.44506 0.80620 0.82177 Eigenvectors required to have negative eigenvalues: R7 R11 D83 D85 D43 1 0.55362 0.55333 -0.14854 0.14822 0.13956 D19 D34 D1 D44 D20 1 -0.13954 -0.13313 0.13313 0.13106 -0.13105 RFO step: Lambda0=8.849695909D-07 Lambda=-2.62273487D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00307048 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86118 0.00023 0.00000 0.00084 0.00084 2.86202 R2 2.94312 0.00028 0.00000 0.00176 0.00176 2.94487 R3 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R4 2.06719 -0.00025 0.00000 -0.00079 -0.00079 2.06640 R5 2.62926 0.00042 0.00000 -0.00002 -0.00002 2.62923 R6 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R7 4.31843 0.00037 0.00000 0.00942 0.00942 4.32784 R8 2.86122 0.00022 0.00000 0.00081 0.00081 2.86203 R9 2.62927 0.00042 0.00000 -0.00005 -0.00005 2.62922 R10 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R11 4.31785 0.00037 0.00000 0.00984 0.00984 4.32769 R12 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R13 2.06720 -0.00025 0.00000 -0.00079 -0.00079 2.06641 R14 2.65141 -0.00008 0.00000 0.00075 0.00075 2.65216 R15 2.05535 0.00004 0.00000 0.00013 0.00013 2.05548 R16 2.05534 0.00004 0.00000 0.00014 0.00014 2.05548 R17 2.64522 0.00026 0.00000 0.00084 0.00084 2.64606 R18 2.79543 0.00002 0.00000 0.00031 0.00031 2.79574 R19 2.27233 -0.00045 0.00000 -0.00064 -0.00064 2.27169 R20 2.64519 0.00026 0.00000 0.00087 0.00087 2.64606 R21 2.79544 0.00002 0.00000 0.00029 0.00029 2.79574 R22 2.27233 -0.00045 0.00000 -0.00064 -0.00064 2.27169 R23 2.64159 0.00045 0.00000 -0.00002 -0.00001 2.64158 R24 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R25 2.04111 -0.00007 0.00000 0.00000 0.00000 2.04112 A1 1.96990 -0.00004 0.00000 -0.00031 -0.00031 1.96959 A2 1.85816 0.00002 0.00000 -0.00046 -0.00046 1.85770 A3 1.93340 0.00000 0.00000 0.00067 0.00067 1.93408 A4 1.90721 -0.00001 0.00000 -0.00100 -0.00100 1.90622 A5 1.94837 0.00004 0.00000 0.00088 0.00088 1.94925 A6 1.83971 -0.00002 0.00000 0.00014 0.00014 1.83985 A7 2.08358 -0.00006 0.00000 -0.00075 -0.00075 2.08283 A8 2.02681 -0.00003 0.00000 -0.00021 -0.00022 2.02660 A9 1.73092 0.00002 0.00000 -0.00017 -0.00017 1.73075 A10 2.08852 0.00000 0.00000 -0.00042 -0.00043 2.08809 A11 1.65127 0.00020 0.00000 0.00263 0.00263 1.65391 A12 1.71614 -0.00001 0.00000 0.00069 0.00069 1.71683 A13 2.08359 -0.00006 0.00000 -0.00079 -0.00079 2.08280 A14 2.02676 -0.00003 0.00000 -0.00016 -0.00017 2.02660 A15 1.73132 0.00002 0.00000 -0.00041 -0.00040 1.73092 A16 2.08856 0.00000 0.00000 -0.00046 -0.00047 2.08809 A17 1.65103 0.00020 0.00000 0.00281 0.00281 1.65384 A18 1.71597 -0.00001 0.00000 0.00082 0.00082 1.71679 A19 1.96998 -0.00003 0.00000 -0.00037 -0.00037 1.96961 A20 1.90722 -0.00001 0.00000 -0.00100 -0.00100 1.90622 A21 1.94834 0.00004 0.00000 0.00089 0.00089 1.94924 A22 1.85809 0.00002 0.00000 -0.00045 -0.00045 1.85764 A23 1.93344 0.00000 0.00000 0.00066 0.00066 1.93411 A24 1.83967 -0.00002 0.00000 0.00019 0.00019 1.83986 A25 2.06964 -0.00001 0.00000 -0.00004 -0.00004 2.06959 A26 2.09737 0.00002 0.00000 0.00008 0.00008 2.09744 A27 2.08838 -0.00002 0.00000 -0.00023 -0.00023 2.08815 A28 2.06958 -0.00001 0.00000 -0.00001 -0.00001 2.06957 A29 2.09737 0.00002 0.00000 0.00009 0.00009 2.09746 A30 2.08841 -0.00002 0.00000 -0.00025 -0.00025 2.08816 A31 1.88583 0.00000 0.00000 0.00004 0.00004 1.88586 A32 2.11995 0.00009 0.00000 0.00053 0.00053 2.12047 A33 2.27714 -0.00009 0.00000 -0.00048 -0.00048 2.27666 A34 1.89984 0.00001 0.00000 -0.00066 -0.00066 1.89919 A35 1.88579 0.00000 0.00000 0.00007 0.00007 1.88586 A36 2.11998 0.00009 0.00000 0.00051 0.00051 2.12048 A37 2.27715 -0.00009 0.00000 -0.00049 -0.00049 2.27666 A38 1.73348 0.00007 0.00000 -0.00052 -0.00052 1.73296 A39 1.86754 -0.00005 0.00000 -0.00059 -0.00059 1.86695 A40 1.58450 0.00013 0.00000 0.00330 0.00330 1.58780 A41 1.87256 -0.00001 0.00000 0.00002 0.00002 1.87258 A42 2.08287 -0.00005 0.00000 -0.00148 -0.00148 2.08139 A43 2.20601 -0.00003 0.00000 0.00010 0.00009 2.20610 A44 1.73422 0.00007 0.00000 -0.00107 -0.00107 1.73315 A45 1.86757 -0.00005 0.00000 -0.00063 -0.00063 1.86695 A46 1.58395 0.00014 0.00000 0.00370 0.00370 1.58764 A47 1.87250 0.00000 0.00000 0.00006 0.00006 1.87256 A48 2.08284 -0.00005 0.00000 -0.00144 -0.00144 2.08140 A49 2.20604 -0.00003 0.00000 0.00006 0.00006 2.20610 D1 -0.58588 -0.00018 0.00000 -0.00161 -0.00161 -0.58749 D2 2.98622 0.00004 0.00000 0.00183 0.00183 2.98805 D3 1.17035 0.00006 0.00000 0.00119 0.00119 1.17154 D4 1.50646 -0.00019 0.00000 -0.00332 -0.00332 1.50314 D5 -1.20462 0.00003 0.00000 0.00012 0.00012 -1.20450 D6 -3.02049 0.00004 0.00000 -0.00052 -0.00052 -3.02101 D7 -2.78519 -0.00021 0.00000 -0.00308 -0.00307 -2.78827 D8 0.78691 0.00001 0.00000 0.00036 0.00036 0.78728 D9 -1.02896 0.00003 0.00000 -0.00027 -0.00027 -1.02923 D10 0.00022 0.00000 0.00000 -0.00034 -0.00034 -0.00012 D11 2.06408 0.00000 0.00000 -0.00180 -0.00180 2.06228 D12 -2.19112 -0.00001 0.00000 -0.00166 -0.00166 -2.19278 D13 -2.06366 0.00000 0.00000 0.00109 0.00109 -2.06257 D14 0.00019 0.00000 0.00000 -0.00037 -0.00037 -0.00017 D15 2.02818 -0.00001 0.00000 -0.00022 -0.00022 2.02796 D16 2.19147 0.00001 0.00000 0.00102 0.00102 2.19249 D17 -2.02785 0.00001 0.00000 -0.00044 -0.00044 -2.02830 D18 0.00013 0.00000 0.00000 -0.00030 -0.00030 -0.00017 D19 0.61877 0.00020 0.00000 0.00208 0.00208 0.62085 D20 -2.77477 0.00015 0.00000 0.00118 0.00118 -2.77359 D21 -2.96865 -0.00004 0.00000 -0.00143 -0.00143 -2.97008 D22 -0.07901 -0.00009 0.00000 -0.00233 -0.00233 -0.08134 D23 -1.18305 0.00007 0.00000 0.00087 0.00087 -1.18218 D24 1.70659 0.00002 0.00000 -0.00003 -0.00003 1.70656 D25 0.85237 -0.00004 0.00000 -0.00055 -0.00055 0.85182 D26 -1.09244 -0.00004 0.00000 -0.00002 -0.00002 -1.09245 D27 2.94536 -0.00005 0.00000 -0.00141 -0.00141 2.94396 D28 2.96021 -0.00005 0.00000 -0.00074 -0.00074 2.95948 D29 1.01540 -0.00005 0.00000 -0.00020 -0.00020 1.01521 D30 -1.22998 -0.00006 0.00000 -0.00159 -0.00159 -1.23157 D31 -1.21279 0.00000 0.00000 -0.00047 -0.00047 -1.21326 D32 3.12558 -0.00001 0.00000 0.00007 0.00007 3.12565 D33 0.88020 -0.00002 0.00000 -0.00132 -0.00132 0.87888 D34 0.58557 0.00018 0.00000 0.00211 0.00211 0.58768 D35 -1.50679 0.00019 0.00000 0.00385 0.00385 -1.50294 D36 2.78493 0.00021 0.00000 0.00354 0.00354 2.78847 D37 -2.98651 -0.00004 0.00000 -0.00142 -0.00142 -2.98793 D38 1.20432 -0.00003 0.00000 0.00032 0.00032 1.20464 D39 -0.78715 -0.00001 0.00000 0.00001 0.00001 -0.78713 D40 -1.17063 -0.00006 0.00000 -0.00075 -0.00075 -1.17138 D41 3.02020 -0.00004 0.00000 0.00099 0.00099 3.02119 D42 1.02873 -0.00003 0.00000 0.00068 0.00069 1.02942 D43 -0.61875 -0.00020 0.00000 -0.00210 -0.00210 -0.62085 D44 2.77486 -0.00015 0.00000 -0.00131 -0.00130 2.77355 D45 2.96866 0.00004 0.00000 0.00148 0.00148 2.97014 D46 0.07908 0.00009 0.00000 0.00228 0.00228 0.08136 D47 1.18340 -0.00007 0.00000 -0.00106 -0.00106 1.18233 D48 -1.70618 -0.00002 0.00000 -0.00027 -0.00027 -1.70645 D49 -0.85394 0.00004 0.00000 0.00176 0.00176 -0.85218 D50 1.09063 0.00005 0.00000 0.00140 0.00140 1.09204 D51 -2.94699 0.00006 0.00000 0.00268 0.00268 -2.94431 D52 -2.96182 0.00005 0.00000 0.00199 0.00199 -2.95983 D53 -1.01724 0.00006 0.00000 0.00163 0.00163 -1.01561 D54 1.22832 0.00007 0.00000 0.00290 0.00290 1.23122 D55 1.21123 0.00001 0.00000 0.00170 0.00170 1.21293 D56 -3.12738 0.00002 0.00000 0.00134 0.00134 -3.12604 D57 -0.88182 0.00002 0.00000 0.00262 0.00262 -0.87921 D58 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D59 2.89098 -0.00005 0.00000 -0.00086 -0.00086 2.89012 D60 -2.89089 0.00005 0.00000 0.00073 0.00073 -2.89016 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -0.11937 -0.00002 0.00000 -0.00343 -0.00343 -0.12280 D63 3.04465 -0.00010 0.00000 -0.00707 -0.00707 3.03758 D64 -1.86840 0.00003 0.00000 0.00331 0.00331 -1.86509 D65 0.07251 0.00001 0.00000 0.00222 0.00222 0.07473 D66 2.73582 -0.00016 0.00000 -0.00007 -0.00007 2.73575 D67 1.24804 0.00013 0.00000 0.00741 0.00741 1.25545 D68 -3.09423 0.00011 0.00000 0.00632 0.00632 -3.08791 D69 -0.43093 -0.00006 0.00000 0.00404 0.00404 -0.42689 D70 0.11947 0.00002 0.00000 0.00333 0.00333 0.12280 D71 -3.04461 0.00010 0.00000 0.00705 0.00706 -3.03755 D72 1.86781 -0.00003 0.00000 -0.00279 -0.00279 1.86501 D73 -0.07279 -0.00001 0.00000 -0.00195 -0.00195 -0.07474 D74 -2.73619 0.00015 0.00000 0.00043 0.00043 -2.73576 D75 -1.24858 -0.00013 0.00000 -0.00698 -0.00698 -1.25556 D76 3.09401 -0.00011 0.00000 -0.00614 -0.00614 3.08787 D77 0.43062 0.00006 0.00000 -0.00376 -0.00376 0.42685 D78 0.00099 0.00000 0.00000 -0.00078 -0.00078 0.00021 D79 -1.84668 -0.00006 0.00000 0.00065 0.00065 -1.84603 D80 1.81674 0.00013 0.00000 0.00368 0.00368 1.82042 D81 1.84784 0.00006 0.00000 -0.00159 -0.00159 1.84624 D82 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00000 D83 -2.61959 0.00019 0.00000 0.00287 0.00287 -2.61673 D84 -1.81546 -0.00013 0.00000 -0.00475 -0.00475 -1.82021 D85 2.62005 -0.00018 0.00000 -0.00332 -0.00332 2.61674 D86 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00001 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.014761 0.001800 NO RMS Displacement 0.003071 0.001200 NO Predicted change in Energy=-1.268174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977457 -0.780469 1.475358 2 6 0 -1.405366 -1.366852 0.146147 3 6 0 -1.403200 1.367722 0.148976 4 6 0 -0.976316 0.777890 1.476998 5 1 0 -1.697836 -1.142131 2.220823 6 1 0 -0.010235 -1.185534 1.785413 7 1 0 -1.696296 1.139044 2.223098 8 1 0 -0.008547 1.180869 1.788065 9 6 0 -2.357322 -0.699739 -0.618406 10 6 0 -2.356200 0.703722 -0.616974 11 1 0 -1.280466 2.442853 0.041126 12 1 0 -1.284336 -2.441949 0.036045 13 1 0 -2.924223 -1.236473 -1.375810 14 1 0 -2.922236 1.242922 -1.373272 15 6 0 1.477844 -1.139744 -0.259595 16 8 0 2.051063 -0.002015 0.321484 17 6 0 1.479368 1.137538 -0.257518 18 6 0 0.371594 0.699363 -1.134776 19 6 0 0.370657 -0.698498 -1.136057 20 1 0 0.052592 1.341282 -1.942752 21 1 0 0.050801 -1.338508 -1.945207 22 8 0 1.878456 -2.244293 -0.005445 23 8 0 1.881471 2.241086 -0.001381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514514 0.000000 3 C 2.560327 2.734576 0.000000 4 C 1.558361 2.560306 1.514521 0.000000 5 H 1.097936 2.107207 3.267832 2.181822 0.000000 6 H 1.093494 2.160199 3.337273 2.209856 1.743406 7 H 2.181829 3.267703 2.107174 1.097939 2.281177 8 H 2.209846 3.337347 2.160228 1.093496 2.904705 9 C 2.508863 1.391331 2.402835 2.912264 2.948195 10 C 2.912321 2.402856 1.391325 2.508844 3.448726 11 H 3.540995 3.813199 1.087476 2.219536 4.216324 12 H 2.219529 1.087476 3.813197 3.540986 2.575609 13 H 3.482384 2.154131 3.379396 3.998814 3.801144 14 H 3.998871 3.379415 2.154131 3.482369 4.483877 15 C 3.027811 2.920463 3.841188 3.565947 4.029569 16 O 3.333069 3.720272 3.719929 3.332940 4.354492 17 C 3.566174 3.841432 2.920174 3.027916 4.629653 18 C 3.289779 3.011245 2.290113 2.940134 4.351286 19 C 2.940003 2.290197 3.011170 3.289698 3.967886 20 H 4.152867 3.717947 2.548599 3.615349 5.154289 21 H 3.615106 2.548527 3.717984 4.152782 4.522401 22 O 3.534373 3.402406 4.882598 4.413722 4.354411 23 O 4.414071 4.882856 3.402122 3.534614 5.403313 6 7 8 9 10 6 H 0.000000 7 H 2.904829 0.000000 8 H 2.366405 1.743417 0.000000 9 C 3.394578 3.448510 3.852861 0.000000 10 C 3.852830 2.948049 3.394608 1.403462 0.000000 11 H 4.221518 2.575623 2.502435 3.386811 2.148227 12 H 2.502439 4.216209 4.221614 2.148232 3.386823 13 H 4.299680 4.483639 4.935060 1.087714 2.159360 14 H 4.935021 3.800999 4.299708 2.159370 1.087713 15 C 2.529532 4.629450 3.433295 3.876964 4.269190 16 O 2.791550 4.354406 2.791428 4.561148 4.561002 17 C 3.433532 4.029677 2.529857 4.269194 3.876724 18 C 3.496588 3.967973 2.986529 3.109841 2.776508 19 C 2.986179 4.351181 3.496614 2.776659 3.109890 20 H 4.504215 4.522589 3.734765 3.424521 2.822490 21 H 3.734254 5.154162 4.504232 2.822674 3.424699 22 O 2.809856 5.402983 4.302231 4.550075 5.195870 23 O 4.302662 4.354678 2.810399 5.195819 4.549759 11 12 13 14 15 11 H 0.000000 12 H 4.884807 0.000000 13 H 4.271661 2.477042 0.000000 14 H 2.477048 4.271670 2.479397 0.000000 15 C 4.531414 3.068026 4.542410 5.126214 0.000000 16 O 4.141868 4.142420 5.399830 5.399608 1.400236 17 C 3.067526 4.531773 5.126219 4.542040 2.277283 18 C 2.674286 3.739087 3.829879 3.346887 2.317767 19 C 3.738991 2.674406 3.347108 3.829951 1.479441 20 H 2.631782 4.473908 3.978401 3.030443 3.319615 21 H 4.473979 2.631642 3.030742 3.978673 2.217487 22 O 5.652459 3.169234 5.095029 6.089192 1.202128 23 O 3.168653 5.652836 6.089103 5.094508 3.414616 16 17 18 19 20 16 O 0.000000 17 C 1.400235 0.000000 18 C 2.330931 1.479440 0.000000 19 C 2.330940 2.317779 1.397863 0.000000 20 H 3.305313 2.217479 1.080114 2.216444 0.000000 21 H 3.305322 3.319624 2.216445 1.080113 2.679791 22 O 2.272551 3.414615 3.494443 2.437463 4.465790 23 O 2.272555 1.202128 2.437462 3.494454 2.814847 21 22 23 21 H 0.000000 22 O 2.814862 0.000000 23 O 4.465793 4.485382 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 1.035008 0.779422 1.444162 2 6 0 1.410601 1.367247 0.099861 3 6 0 1.410185 -1.367329 0.100296 4 6 0 1.034865 -0.778938 1.444433 5 1 0 1.783589 1.140883 2.161404 6 1 0 0.080320 1.183600 1.791926 7 1 0 1.783505 -1.140294 2.161671 8 1 0 0.080153 -1.182805 1.792500 9 6 0 2.332535 0.701412 -0.701702 10 6 0 2.332309 -0.702050 -0.701499 11 1 0 1.283997 -2.442442 -0.003678 12 1 0 1.284742 2.442364 -0.004481 13 1 0 2.869260 1.239173 -1.480072 14 1 0 2.868857 -1.240224 -1.479705 15 6 0 -1.486059 1.138670 -0.193765 16 8 0 -2.035588 0.000067 0.408115 17 6 0 -1.486137 -1.138613 -0.193693 18 6 0 -0.413545 -0.698963 -1.112929 19 6 0 -0.413495 0.698899 -1.112980 20 1 0 -0.125790 -1.339966 -1.933269 21 1 0 -0.125701 1.339825 -1.933366 22 8 0 -1.877155 2.242741 0.076758 23 8 0 -1.877325 -2.242641 0.076873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958432 0.8577770 0.6606963 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1956517371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Exo\REdo\B3LYP always force\b3lyp once force exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 -0.000535 -0.000176 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310673 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038983 -0.000012730 0.000011193 2 6 0.000021366 -0.000010049 0.000016768 3 6 0.000024587 0.000018105 0.000016542 4 6 -0.000037596 0.000013602 0.000007951 5 1 -0.000000397 0.000006813 0.000002526 6 1 0.000015493 -0.000006311 0.000005069 7 1 0.000002106 -0.000007819 0.000002664 8 1 0.000016263 0.000006414 0.000002505 9 6 -0.000063971 0.000030163 -0.000031164 10 6 -0.000068939 -0.000037742 -0.000027986 11 1 0.000007622 -0.000008571 0.000007421 12 1 0.000007478 0.000009018 0.000007084 13 1 -0.000007154 -0.000000042 0.000015207 14 1 -0.000007168 -0.000000500 0.000014727 15 6 0.000024141 0.000059656 -0.000057533 16 8 -0.000003361 0.000001500 -0.000000957 17 6 0.000033214 -0.000060523 -0.000058296 18 6 0.000000940 0.000051738 0.000027791 19 6 0.000002646 -0.000052016 0.000020230 20 1 0.000051602 -0.000020718 -0.000024925 21 1 0.000054355 0.000021826 -0.000026927 22 8 -0.000016173 -0.000003655 0.000034555 23 8 -0.000018069 0.000001843 0.000035556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068939 RMS 0.000027780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069355 RMS 0.000015412 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03071 0.00106 0.00215 0.00513 0.01159 Eigenvalues --- 0.01414 0.01463 0.01492 0.01749 0.01774 Eigenvalues --- 0.02053 0.02357 0.02825 0.03389 0.03474 Eigenvalues --- 0.03620 0.03914 0.03914 0.04115 0.04346 Eigenvalues --- 0.04610 0.04704 0.05172 0.05331 0.06648 Eigenvalues --- 0.07322 0.07616 0.07845 0.08386 0.09050 Eigenvalues --- 0.10573 0.10893 0.11821 0.11916 0.12737 Eigenvalues --- 0.12885 0.14977 0.17878 0.18296 0.22874 Eigenvalues --- 0.24106 0.26501 0.26799 0.27310 0.27725 Eigenvalues --- 0.28055 0.29028 0.29335 0.29412 0.31238 Eigenvalues --- 0.31847 0.32910 0.32969 0.33389 0.33424 Eigenvalues --- 0.34712 0.34900 0.35213 0.40122 0.41308 Eigenvalues --- 0.44509 0.80619 0.82195 Eigenvectors required to have negative eigenvalues: R7 R11 D83 D85 D19 1 0.55767 0.55721 -0.14630 0.14606 -0.13833 D43 D34 D1 D44 D20 1 0.13825 -0.13190 0.13187 0.12973 -0.12969 RFO step: Lambda0=7.240082790D-09 Lambda=-5.22413062D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042252 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R2 2.94487 -0.00001 0.00000 0.00006 0.00006 2.94493 R3 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07478 R4 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R5 2.62923 0.00006 0.00000 0.00012 0.00012 2.62935 R6 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R7 4.32784 0.00007 0.00000 0.00078 0.00078 4.32863 R8 2.86203 0.00000 0.00000 0.00002 0.00002 2.86205 R9 2.62922 0.00007 0.00000 0.00013 0.00013 2.62935 R10 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R11 4.32769 0.00007 0.00000 0.00080 0.00080 4.32849 R12 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R13 2.06641 0.00002 0.00000 0.00006 0.00006 2.06647 R14 2.65216 -0.00002 0.00000 -0.00001 -0.00001 2.65215 R15 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R16 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R17 2.64606 -0.00002 0.00000 -0.00012 -0.00012 2.64594 R18 2.79574 -0.00002 0.00000 -0.00005 -0.00005 2.79569 R19 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R20 2.64606 -0.00002 0.00000 -0.00013 -0.00013 2.64593 R21 2.79574 -0.00002 0.00000 -0.00003 -0.00003 2.79571 R22 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R23 2.64158 0.00001 0.00000 0.00005 0.00005 2.64162 R24 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R25 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 A1 1.96959 0.00000 0.00000 -0.00001 -0.00001 1.96958 A2 1.85770 0.00001 0.00000 0.00002 0.00002 1.85772 A3 1.93408 0.00000 0.00000 0.00001 0.00001 1.93409 A4 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A5 1.94925 0.00000 0.00000 0.00002 0.00002 1.94927 A6 1.83985 0.00000 0.00000 0.00001 0.00001 1.83986 A7 2.08283 0.00000 0.00000 -0.00010 -0.00010 2.08273 A8 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02653 A9 1.73075 -0.00001 0.00000 -0.00002 -0.00002 1.73073 A10 2.08809 0.00000 0.00000 0.00005 0.00005 2.08814 A11 1.65391 0.00003 0.00000 0.00034 0.00034 1.65425 A12 1.71683 -0.00001 0.00000 -0.00007 -0.00007 1.71676 A13 2.08280 -0.00001 0.00000 -0.00011 -0.00011 2.08269 A14 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02654 A15 1.73092 -0.00001 0.00000 -0.00012 -0.00012 1.73080 A16 2.08809 0.00000 0.00000 0.00004 0.00004 2.08813 A17 1.65384 0.00003 0.00000 0.00044 0.00044 1.65428 A18 1.71679 0.00000 0.00000 -0.00003 -0.00003 1.71676 A19 1.96961 0.00000 0.00000 -0.00003 -0.00003 1.96957 A20 1.90622 0.00000 0.00000 -0.00007 -0.00007 1.90616 A21 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A22 1.85764 0.00001 0.00000 0.00005 0.00005 1.85770 A23 1.93411 0.00000 0.00000 0.00000 0.00000 1.93411 A24 1.83986 0.00000 0.00000 0.00002 0.00002 1.83988 A25 2.06959 -0.00001 0.00000 -0.00004 -0.00004 2.06955 A26 2.09744 0.00000 0.00000 0.00003 0.00003 2.09748 A27 2.08815 0.00000 0.00000 0.00008 0.00008 2.08822 A28 2.06957 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A29 2.09746 0.00000 0.00000 0.00003 0.00003 2.09749 A30 2.08816 0.00000 0.00000 0.00006 0.00006 2.08823 A31 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A32 2.12047 -0.00001 0.00000 -0.00004 -0.00004 2.12044 A33 2.27666 0.00000 0.00000 -0.00005 -0.00005 2.27661 A34 1.89919 -0.00001 0.00000 -0.00005 -0.00005 1.89914 A35 1.88586 0.00001 0.00000 0.00009 0.00009 1.88594 A36 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 A37 2.27666 0.00000 0.00000 -0.00006 -0.00006 2.27660 A38 1.73296 0.00000 0.00000 0.00009 0.00009 1.73306 A39 1.86695 0.00000 0.00000 -0.00005 -0.00005 1.86690 A40 1.58780 0.00002 0.00000 0.00069 0.00069 1.58848 A41 1.87258 -0.00001 0.00000 -0.00007 -0.00007 1.87251 A42 2.08139 0.00000 0.00000 -0.00013 -0.00013 2.08126 A43 2.20610 -0.00001 0.00000 -0.00021 -0.00021 2.20589 A44 1.73315 0.00000 0.00000 -0.00013 -0.00013 1.73302 A45 1.86695 -0.00001 0.00000 -0.00009 -0.00009 1.86686 A46 1.58764 0.00002 0.00000 0.00082 0.00082 1.58846 A47 1.87256 -0.00001 0.00000 -0.00004 -0.00004 1.87252 A48 2.08140 0.00000 0.00000 -0.00011 -0.00011 2.08128 A49 2.20610 0.00000 0.00000 -0.00020 -0.00020 2.20590 D1 -0.58749 -0.00002 0.00000 -0.00023 -0.00023 -0.58772 D2 2.98805 0.00000 0.00000 0.00003 0.00003 2.98808 D3 1.17154 0.00001 0.00000 0.00014 0.00014 1.17168 D4 1.50314 -0.00002 0.00000 -0.00029 -0.00029 1.50285 D5 -1.20450 0.00000 0.00000 -0.00004 -0.00004 -1.20454 D6 -3.02101 0.00001 0.00000 0.00007 0.00007 -3.02094 D7 -2.78827 -0.00002 0.00000 -0.00026 -0.00026 -2.78853 D8 0.78728 0.00000 0.00000 0.00000 0.00000 0.78727 D9 -1.02923 0.00002 0.00000 0.00011 0.00011 -1.02913 D10 -0.00012 0.00000 0.00000 -0.00005 -0.00005 -0.00018 D11 2.06228 0.00001 0.00000 -0.00005 -0.00005 2.06223 D12 -2.19278 0.00000 0.00000 -0.00005 -0.00005 -2.19283 D13 -2.06257 -0.00001 0.00000 -0.00003 -0.00003 -2.06261 D14 -0.00017 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D15 2.02796 0.00000 0.00000 -0.00003 -0.00003 2.02793 D16 2.19249 0.00000 0.00000 -0.00003 -0.00003 2.19246 D17 -2.02830 0.00000 0.00000 -0.00002 -0.00002 -2.02832 D18 -0.00017 0.00000 0.00000 -0.00002 -0.00002 -0.00019 D19 0.62085 0.00002 0.00000 0.00027 0.00027 0.62111 D20 -2.77359 0.00002 0.00000 0.00058 0.00058 -2.77301 D21 -2.97008 0.00000 0.00000 -0.00003 -0.00003 -2.97011 D22 -0.08134 0.00000 0.00000 0.00029 0.00029 -0.08105 D23 -1.18218 0.00001 0.00000 0.00010 0.00010 -1.18208 D24 1.70656 0.00001 0.00000 0.00042 0.00042 1.70698 D25 0.85182 -0.00001 0.00000 0.00006 0.00006 0.85188 D26 -1.09245 0.00000 0.00000 0.00018 0.00018 -1.09227 D27 2.94396 -0.00001 0.00000 0.00009 0.00009 2.94405 D28 2.95948 -0.00001 0.00000 0.00004 0.00004 2.95952 D29 1.01521 0.00000 0.00000 0.00016 0.00016 1.01537 D30 -1.23157 0.00000 0.00000 0.00007 0.00007 -1.23150 D31 -1.21326 0.00000 0.00000 0.00015 0.00015 -1.21311 D32 3.12565 0.00001 0.00000 0.00027 0.00027 3.12593 D33 0.87888 0.00001 0.00000 0.00018 0.00018 0.87906 D34 0.58768 0.00002 0.00000 0.00031 0.00031 0.58799 D35 -1.50294 0.00002 0.00000 0.00038 0.00038 -1.50256 D36 2.78847 0.00001 0.00000 0.00033 0.00033 2.78880 D37 -2.98793 0.00000 0.00000 0.00002 0.00002 -2.98791 D38 1.20464 0.00000 0.00000 0.00008 0.00008 1.20472 D39 -0.78713 0.00000 0.00000 0.00003 0.00003 -0.78710 D40 -1.17138 -0.00001 0.00000 -0.00011 -0.00011 -1.17148 D41 3.02119 -0.00001 0.00000 -0.00004 -0.00004 3.02115 D42 1.02942 -0.00002 0.00000 -0.00009 -0.00009 1.02932 D43 -0.62085 -0.00002 0.00000 -0.00030 -0.00030 -0.62115 D44 2.77355 -0.00002 0.00000 -0.00060 -0.00060 2.77295 D45 2.97014 0.00000 0.00000 0.00003 0.00003 2.97017 D46 0.08136 0.00000 0.00000 -0.00027 -0.00027 0.08109 D47 1.18233 -0.00001 0.00000 -0.00020 -0.00020 1.18213 D48 -1.70645 -0.00001 0.00000 -0.00050 -0.00050 -1.70695 D49 -0.85218 0.00001 0.00000 0.00039 0.00039 -0.85179 D50 1.09204 0.00001 0.00000 0.00034 0.00034 1.09237 D51 -2.94431 0.00001 0.00000 0.00038 0.00038 -2.94394 D52 -2.95983 0.00001 0.00000 0.00042 0.00042 -2.95941 D53 -1.01561 0.00000 0.00000 0.00037 0.00037 -1.01525 D54 1.23122 0.00001 0.00000 0.00041 0.00041 1.23163 D55 1.21293 0.00000 0.00000 0.00029 0.00029 1.21322 D56 -3.12604 -0.00001 0.00000 0.00024 0.00024 -3.12580 D57 -0.87921 -0.00001 0.00000 0.00028 0.00028 -0.87893 D58 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D59 2.89012 0.00000 0.00000 0.00030 0.00030 2.89042 D60 -2.89016 0.00000 0.00000 -0.00031 -0.00031 -2.89046 D61 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D62 -0.12280 -0.00001 0.00000 0.00005 0.00005 -0.12275 D63 3.03758 0.00001 0.00000 0.00049 0.00049 3.03807 D64 -1.86509 0.00001 0.00000 0.00015 0.00015 -1.86495 D65 0.07473 0.00000 0.00000 -0.00001 -0.00001 0.07472 D66 2.73575 -0.00002 0.00000 -0.00071 -0.00071 2.73504 D67 1.25545 -0.00001 0.00000 -0.00035 -0.00035 1.25510 D68 -3.08791 -0.00001 0.00000 -0.00051 -0.00051 -3.08842 D69 -0.42689 -0.00003 0.00000 -0.00120 -0.00120 -0.42810 D70 0.12280 0.00001 0.00000 -0.00007 -0.00007 0.12273 D71 -3.03755 -0.00001 0.00000 -0.00052 -0.00052 -3.03807 D72 1.86501 -0.00001 0.00000 0.00002 0.00002 1.86504 D73 -0.07474 -0.00001 0.00000 0.00006 0.00006 -0.07468 D74 -2.73576 0.00002 0.00000 0.00085 0.00085 -2.73491 D75 -1.25556 0.00001 0.00000 0.00053 0.00053 -1.25503 D76 3.08787 0.00001 0.00000 0.00057 0.00057 3.08844 D77 0.42685 0.00003 0.00000 0.00136 0.00136 0.42821 D78 0.00021 0.00000 0.00000 -0.00028 -0.00028 -0.00007 D79 -1.84603 0.00000 0.00000 -0.00008 -0.00008 -1.84611 D80 1.82042 0.00002 0.00000 0.00064 0.00064 1.82106 D81 1.84624 0.00000 0.00000 -0.00022 -0.00022 1.84602 D82 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D83 -2.61673 0.00002 0.00000 0.00070 0.00070 -2.61603 D84 -1.82021 -0.00002 0.00000 -0.00106 -0.00106 -1.82127 D85 2.61674 -0.00002 0.00000 -0.00086 -0.00086 2.61588 D86 0.00001 0.00000 0.00000 -0.00014 -0.00014 -0.00013 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002251 0.001800 NO RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-2.575866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977426 -0.780355 1.475305 2 6 0 -1.405382 -1.366813 0.146129 3 6 0 -1.403407 1.367735 0.148826 4 6 0 -0.976433 0.778036 1.476887 5 1 0 -1.697740 -1.141995 2.220831 6 1 0 -0.010128 -1.185352 1.785337 7 1 0 -1.696440 1.139078 2.223000 8 1 0 -0.008676 1.181163 1.787923 9 6 0 -2.357706 -0.699821 -0.618183 10 6 0 -2.356681 0.703634 -0.616818 11 1 0 -1.280753 2.442857 0.040953 12 1 0 -1.284265 -2.441893 0.036122 13 1 0 -2.925026 -1.236696 -1.375151 14 1 0 -2.923205 1.242811 -1.372745 15 6 0 1.478010 -1.139821 -0.259797 16 8 0 2.051232 -0.002283 0.321501 17 6 0 1.479657 1.137317 -0.257363 18 6 0 0.371991 0.699430 -1.134878 19 6 0 0.370975 -0.698457 -1.136350 20 1 0 0.053783 1.341299 -1.943215 21 1 0 0.051732 -1.338164 -1.945990 22 8 0 1.878231 -2.244469 -0.005386 23 8 0 1.881469 2.240843 -0.000597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514526 0.000000 3 C 2.560332 2.734551 0.000000 4 C 1.558392 2.560331 1.514530 0.000000 5 H 1.097928 2.107227 3.267811 2.181801 0.000000 6 H 1.093530 2.160247 3.337312 2.209927 1.743437 7 H 2.181800 3.267660 2.107215 1.097928 2.281074 8 H 2.209923 3.337433 2.160260 1.093530 2.904722 9 C 2.508855 1.391392 2.402869 2.912267 2.948063 10 C 2.912310 2.402876 1.391392 2.508829 3.448595 11 H 3.540970 3.813159 1.087459 2.219493 4.216268 12 H 2.219484 1.087459 3.813157 3.540975 2.575588 13 H 3.482312 2.154192 3.379481 3.998785 3.800828 14 H 3.998831 3.379483 2.154198 3.482290 4.483621 15 C 3.028029 2.920659 3.841533 3.566305 4.029753 16 O 3.333080 3.720333 3.720389 3.333252 4.354445 17 C 3.566071 3.841475 2.920641 3.028050 4.629533 18 C 3.289945 3.011544 2.290538 2.940364 4.351484 19 C 2.940346 2.290611 3.011521 3.290068 3.968246 20 H 4.153442 3.718655 2.549654 3.616035 5.154985 21 H 3.616017 2.549699 3.718545 4.153495 4.523443 22 O 3.534240 3.402256 4.882719 4.413816 4.354200 23 O 4.413525 4.882633 3.402213 3.534172 5.402692 6 7 8 9 10 6 H 0.000000 7 H 2.904853 0.000000 8 H 2.366517 1.743448 0.000000 9 C 3.394669 3.448354 3.852972 0.000000 10 C 3.852912 2.947897 3.394693 1.403457 0.000000 11 H 4.221524 2.575649 2.502390 3.386844 2.148297 12 H 2.502414 4.216121 4.221667 2.148303 3.386850 13 H 4.299762 4.483349 4.935198 1.087698 2.159390 14 H 4.935127 3.800670 4.299779 2.159392 1.087698 15 C 2.529664 4.629773 3.433709 3.877468 4.269736 16 O 2.791356 4.354704 2.791802 4.561612 4.561629 17 C 3.433202 4.029864 2.529873 4.269734 3.877471 18 C 3.496580 3.968255 2.986593 3.110647 2.777419 19 C 2.986396 4.351548 3.496924 2.777444 3.110608 20 H 4.504459 4.523442 3.735095 3.425954 2.824232 21 H 3.734968 5.154932 4.504750 2.824172 3.425799 22 O 2.809683 5.402996 4.302480 4.550233 5.196118 23 O 4.301920 4.354275 2.809693 5.196107 4.550237 11 12 13 14 15 11 H 0.000000 12 H 4.884754 0.000000 13 H 4.271779 2.477154 0.000000 14 H 2.477155 4.271777 2.479509 0.000000 15 C 4.531755 3.068081 4.543140 5.127015 0.000000 16 O 4.142408 4.142303 5.400514 5.400533 1.400173 17 C 3.068109 4.531683 5.127049 4.543171 2.277140 18 C 2.674637 3.739296 3.831010 3.348159 2.317732 19 C 3.739265 2.674711 3.348186 3.830930 1.479417 20 H 2.632744 4.474449 3.980209 3.032754 3.319378 21 H 4.474325 2.632845 3.032696 3.979987 2.217398 22 O 5.652641 3.168923 5.095404 6.089711 1.202144 23 O 3.168941 5.652543 6.089751 5.095464 3.414506 16 17 18 19 20 16 O 0.000000 17 C 1.400168 0.000000 18 C 2.330941 1.479426 0.000000 19 C 2.330934 2.317728 1.397888 0.000000 20 H 3.305140 2.217390 1.080121 2.216359 0.000000 21 H 3.305162 3.319404 2.216362 1.080120 2.679466 22 O 2.272485 3.414504 3.494431 2.437428 4.465593 23 O 2.272483 1.202144 2.437431 3.494426 2.814849 21 22 23 21 H 0.000000 22 O 2.814859 0.000000 23 O 4.465623 4.485316 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 1.034842 0.779115 1.444233 2 6 0 1.410425 1.367326 0.100086 3 6 0 1.410562 -1.367225 0.099852 4 6 0 1.035054 -0.779277 1.444141 5 1 0 1.783301 1.140516 2.161621 6 1 0 0.080017 1.183029 1.792042 7 1 0 1.783759 -1.140558 2.161333 8 1 0 0.080403 -1.183487 1.792082 9 6 0 2.332837 0.701891 -0.701366 10 6 0 2.332895 -0.701566 -0.701504 11 1 0 1.284601 -2.442325 -0.004357 12 1 0 1.284338 2.442429 -0.003953 13 1 0 2.869937 1.240015 -1.479205 14 1 0 2.870031 -1.239495 -1.479453 15 6 0 -1.486389 1.138531 -0.193807 16 8 0 -2.035768 -0.000073 0.408065 17 6 0 -1.486270 -1.138609 -0.193812 18 6 0 -0.413840 -0.698924 -1.113199 19 6 0 -0.413907 0.698964 -1.113174 20 1 0 -0.126794 -1.339682 -1.933989 21 1 0 -0.126818 1.339784 -1.933898 22 8 0 -1.877238 2.242596 0.077169 23 8 0 -1.876997 -2.242720 0.077152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576464 0.6606272 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1686699778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Exo\REdo\B3LYP always force\b3lyp once force exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 -0.000008 -0.000052 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310958 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000572 -0.000000375 0.000001010 2 6 -0.000006179 0.000002234 0.000003434 3 6 -0.000006360 0.000000329 0.000003648 4 6 -0.000000132 -0.000000091 -0.000001054 5 1 -0.000002620 -0.000000817 0.000000500 6 1 -0.000004207 0.000003392 -0.000002016 7 1 -0.000001683 0.000001163 0.000001054 8 1 -0.000003146 -0.000003375 -0.000003732 9 6 -0.000002869 0.000006532 -0.000006393 10 6 -0.000003365 -0.000008701 -0.000005313 11 1 0.000005467 0.000001325 -0.000000720 12 1 0.000004854 -0.000001265 -0.000001534 13 1 -0.000001942 -0.000001645 -0.000000730 14 1 -0.000002013 0.000001514 -0.000000883 15 6 -0.000008524 -0.000011956 0.000005318 16 8 0.000014945 0.000000189 -0.000008644 17 6 -0.000007265 0.000012097 0.000004549 18 6 0.000008772 0.000008173 -0.000000151 19 6 0.000007330 -0.000008068 -0.000001639 20 1 0.000004588 -0.000004783 -0.000001963 21 1 0.000007249 0.000004524 -0.000003176 22 8 -0.000001042 0.000005454 0.000009124 23 8 -0.000001286 -0.000005850 0.000009311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014945 RMS 0.000005204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008424 RMS 0.000002913 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03065 0.00114 0.00239 0.00521 0.01041 Eigenvalues --- 0.01414 0.01459 0.01464 0.01675 0.01774 Eigenvalues --- 0.02076 0.02356 0.02879 0.03431 0.03474 Eigenvalues --- 0.03619 0.03914 0.03990 0.04114 0.04326 Eigenvalues --- 0.04459 0.04704 0.05172 0.05318 0.06539 Eigenvalues --- 0.07322 0.07616 0.07842 0.08386 0.09029 Eigenvalues --- 0.10575 0.10893 0.11822 0.11916 0.12723 Eigenvalues --- 0.12885 0.14977 0.17878 0.18334 0.22872 Eigenvalues --- 0.24106 0.26476 0.26799 0.27269 0.27725 Eigenvalues --- 0.28041 0.29028 0.29337 0.29412 0.31238 Eigenvalues --- 0.31841 0.32918 0.32969 0.33393 0.33424 Eigenvalues --- 0.34712 0.34900 0.35230 0.40122 0.41288 Eigenvalues --- 0.44507 0.80619 0.82199 Eigenvectors required to have negative eigenvalues: R11 R7 D83 D19 D43 1 0.56298 0.56181 -0.14203 -0.13901 0.13863 D85 D1 D34 D20 D44 1 0.13780 0.13372 -0.13127 -0.12807 0.12746 RFO step: Lambda0=8.583131757D-10 Lambda=-3.15146890D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011649 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R2 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R3 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R4 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R5 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R6 2.05500 0.00000 0.00000 0.00001 0.00001 2.05501 R7 4.32863 0.00001 0.00000 -0.00014 -0.00014 4.32848 R8 2.86205 0.00000 0.00000 -0.00001 -0.00001 2.86204 R9 2.62935 0.00001 0.00000 0.00001 0.00001 2.62937 R10 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R11 4.32849 0.00001 0.00000 0.00018 0.00018 4.32867 R12 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R13 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R14 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R15 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R16 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R17 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R18 2.79569 0.00000 0.00000 0.00003 0.00003 2.79572 R19 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27171 R20 2.64593 0.00000 0.00000 0.00003 0.00003 2.64596 R21 2.79571 0.00000 0.00000 -0.00001 -0.00001 2.79570 R22 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R23 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R24 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R25 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.96958 0.00000 0.00000 0.00000 0.00000 1.96957 A2 1.85772 0.00000 0.00000 0.00001 0.00001 1.85772 A3 1.93409 0.00000 0.00000 -0.00001 -0.00001 1.93409 A4 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A5 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A6 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A7 2.08273 0.00000 0.00000 -0.00003 -0.00003 2.08270 A8 2.02653 0.00000 0.00000 -0.00002 -0.00002 2.02651 A9 1.73073 -0.00001 0.00000 0.00002 0.00002 1.73075 A10 2.08814 0.00000 0.00000 0.00002 0.00002 2.08816 A11 1.65425 0.00001 0.00000 0.00011 0.00011 1.65435 A12 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71671 A13 2.08269 0.00000 0.00000 0.00001 0.00001 2.08271 A14 2.02654 0.00000 0.00000 -0.00001 -0.00001 2.02653 A15 1.73080 -0.00001 0.00000 -0.00010 -0.00010 1.73070 A16 2.08813 0.00000 0.00000 0.00003 0.00003 2.08816 A17 1.65428 0.00001 0.00000 0.00007 0.00007 1.65435 A18 1.71676 0.00000 0.00000 -0.00005 -0.00005 1.71670 A19 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96956 A20 1.90616 0.00000 0.00000 0.00001 0.00001 1.90617 A21 1.94927 0.00000 0.00000 -0.00001 -0.00001 1.94926 A22 1.85770 0.00000 0.00000 0.00004 0.00004 1.85773 A23 1.93411 0.00000 0.00000 -0.00002 -0.00002 1.93408 A24 1.83988 0.00000 0.00000 0.00000 0.00000 1.83987 A25 2.06955 0.00000 0.00000 -0.00002 -0.00002 2.06954 A26 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A27 2.08822 0.00000 0.00000 0.00003 0.00003 2.08825 A28 2.06955 0.00000 0.00000 0.00000 0.00000 2.06954 A29 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A30 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A31 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A32 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A33 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A34 1.89914 0.00000 0.00000 0.00004 0.00004 1.89918 A35 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A36 2.12044 0.00000 0.00000 -0.00004 -0.00004 2.12040 A37 2.27660 0.00001 0.00000 0.00005 0.00005 2.27665 A38 1.73306 0.00000 0.00000 0.00000 0.00000 1.73306 A39 1.86690 0.00000 0.00000 -0.00004 -0.00004 1.86686 A40 1.58848 0.00000 0.00000 0.00005 0.00005 1.58853 A41 1.87251 0.00000 0.00000 0.00002 0.00002 1.87253 A42 2.08126 0.00000 0.00000 0.00003 0.00003 2.08128 A43 2.20589 0.00000 0.00000 -0.00005 -0.00005 2.20584 A44 1.73302 0.00000 0.00000 -0.00003 -0.00003 1.73299 A45 1.86686 0.00000 0.00000 0.00002 0.00002 1.86688 A46 1.58846 0.00000 0.00000 0.00016 0.00016 1.58862 A47 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A48 2.08128 0.00000 0.00000 -0.00001 -0.00001 2.08127 A49 2.20590 0.00000 0.00000 -0.00008 -0.00008 2.20582 D1 -0.58772 0.00000 0.00000 -0.00015 -0.00015 -0.58787 D2 2.98808 0.00000 0.00000 -0.00008 -0.00008 2.98800 D3 1.17168 0.00000 0.00000 -0.00002 -0.00002 1.17166 D4 1.50285 0.00000 0.00000 -0.00013 -0.00013 1.50272 D5 -1.20454 0.00000 0.00000 -0.00006 -0.00006 -1.20460 D6 -3.02094 0.00000 0.00000 0.00000 0.00000 -3.02094 D7 -2.78853 0.00000 0.00000 -0.00011 -0.00011 -2.78864 D8 0.78727 0.00000 0.00000 -0.00004 -0.00004 0.78723 D9 -1.02913 0.00001 0.00000 0.00002 0.00002 -1.02911 D10 -0.00018 0.00000 0.00000 0.00013 0.00013 -0.00004 D11 2.06223 0.00000 0.00000 0.00018 0.00018 2.06241 D12 -2.19283 0.00000 0.00000 0.00018 0.00018 -2.19265 D13 -2.06261 0.00000 0.00000 0.00012 0.00012 -2.06249 D14 -0.00020 0.00000 0.00000 0.00016 0.00016 -0.00004 D15 2.02793 0.00000 0.00000 0.00016 0.00016 2.02809 D16 2.19246 0.00000 0.00000 0.00010 0.00010 2.19257 D17 -2.02832 0.00000 0.00000 0.00015 0.00015 -2.02817 D18 -0.00019 0.00000 0.00000 0.00015 0.00015 -0.00004 D19 0.62111 0.00000 0.00000 0.00008 0.00008 0.62120 D20 -2.77301 0.00000 0.00000 0.00018 0.00018 -2.77283 D21 -2.97011 0.00000 0.00000 0.00000 0.00000 -2.97011 D22 -0.08105 0.00000 0.00000 0.00010 0.00010 -0.08095 D23 -1.18208 0.00000 0.00000 0.00000 0.00000 -1.18207 D24 1.70698 0.00000 0.00000 0.00010 0.00010 1.70708 D25 0.85188 0.00000 0.00000 0.00002 0.00002 0.85190 D26 -1.09227 0.00000 0.00000 0.00003 0.00003 -1.09224 D27 2.94405 0.00000 0.00000 0.00004 0.00004 2.94409 D28 2.95952 0.00000 0.00000 0.00002 0.00002 2.95953 D29 1.01537 0.00000 0.00000 0.00002 0.00002 1.01539 D30 -1.23150 0.00000 0.00000 0.00004 0.00004 -1.23146 D31 -1.21311 0.00000 0.00000 0.00005 0.00005 -1.21306 D32 3.12593 0.00000 0.00000 0.00006 0.00006 3.12599 D33 0.87906 0.00000 0.00000 0.00007 0.00007 0.87913 D34 0.58799 0.00000 0.00000 -0.00006 -0.00006 0.58793 D35 -1.50256 0.00000 0.00000 -0.00010 -0.00010 -1.50266 D36 2.78880 0.00000 0.00000 -0.00010 -0.00010 2.78869 D37 -2.98791 0.00000 0.00000 0.00003 0.00003 -2.98789 D38 1.20472 0.00000 0.00000 -0.00001 -0.00001 1.20471 D39 -0.78710 0.00000 0.00000 -0.00002 -0.00002 -0.78712 D40 -1.17148 0.00000 0.00000 -0.00009 -0.00009 -1.17157 D41 3.02115 0.00000 0.00000 -0.00013 -0.00013 3.02102 D42 1.02932 -0.00001 0.00000 -0.00013 -0.00013 1.02919 D43 -0.62115 0.00000 0.00000 -0.00001 -0.00001 -0.62116 D44 2.77295 0.00000 0.00000 -0.00011 -0.00011 2.77284 D45 2.97017 0.00000 0.00000 -0.00009 -0.00009 2.97008 D46 0.08109 0.00000 0.00000 -0.00019 -0.00019 0.08090 D47 1.18213 0.00000 0.00000 -0.00008 -0.00008 1.18205 D48 -1.70695 0.00000 0.00000 -0.00018 -0.00018 -1.70714 D49 -0.85179 0.00000 0.00000 0.00007 0.00007 -0.85171 D50 1.09237 0.00000 0.00000 0.00008 0.00008 1.09246 D51 -2.94394 0.00000 0.00000 0.00004 0.00004 -2.94390 D52 -2.95941 0.00000 0.00000 0.00006 0.00006 -2.95934 D53 -1.01525 0.00000 0.00000 0.00007 0.00007 -1.01517 D54 1.23163 0.00000 0.00000 0.00003 0.00003 1.23166 D55 1.21322 0.00000 0.00000 0.00003 0.00003 1.21325 D56 -3.12580 0.00000 0.00000 0.00004 0.00004 -3.12577 D57 -0.87893 0.00000 0.00000 -0.00001 -0.00001 -0.87893 D58 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D59 2.89042 0.00000 0.00000 0.00009 0.00009 2.89051 D60 -2.89046 0.00000 0.00000 -0.00010 -0.00010 -2.89057 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 -0.12275 0.00001 0.00000 0.00041 0.00041 -0.12234 D63 3.03807 0.00000 0.00000 0.00042 0.00042 3.03849 D64 -1.86495 0.00000 0.00000 -0.00024 -0.00024 -1.86519 D65 0.07472 0.00000 0.00000 -0.00023 -0.00023 0.07449 D66 2.73504 0.00000 0.00000 -0.00041 -0.00041 2.73463 D67 1.25510 0.00000 0.00000 -0.00025 -0.00025 1.25485 D68 -3.08842 0.00000 0.00000 -0.00024 -0.00024 -3.08866 D69 -0.42810 0.00000 0.00000 -0.00042 -0.00042 -0.42852 D70 0.12273 -0.00001 0.00000 -0.00043 -0.00043 0.12230 D71 -3.03807 0.00000 0.00000 -0.00044 -0.00044 -3.03851 D72 1.86504 0.00000 0.00000 0.00024 0.00024 1.86528 D73 -0.07468 0.00000 0.00000 0.00028 0.00028 -0.07440 D74 -2.73491 0.00000 0.00000 0.00030 0.00030 -2.73461 D75 -1.25503 0.00000 0.00000 0.00026 0.00026 -1.25477 D76 3.08844 0.00000 0.00000 0.00029 0.00029 3.08873 D77 0.42821 0.00000 0.00000 0.00032 0.00032 0.42853 D78 -0.00007 0.00000 0.00000 -0.00005 -0.00005 -0.00012 D79 -1.84611 0.00000 0.00000 -0.00002 -0.00002 -1.84613 D80 1.82106 0.00000 0.00000 0.00015 0.00015 1.82121 D81 1.84602 0.00000 0.00000 -0.00006 -0.00006 1.84596 D82 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D83 -2.61603 0.00000 0.00000 0.00014 0.00014 -2.61589 D84 -1.82127 0.00000 0.00000 -0.00005 -0.00005 -1.82132 D85 2.61588 0.00000 0.00000 -0.00002 -0.00002 2.61585 D86 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.532815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5584 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3914 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,19) 2.2906 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,10) 1.3914 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R11 R(3,18) 2.2905 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0979 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0935 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4035 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0877 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4002 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4794 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2021 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4002 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R22 R(17,23) 1.2021 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3979 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0801 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8484 -DE/DX = 0.0 ! ! A2 A(2,1,5) 106.4394 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.8153 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2149 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.6851 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.4162 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.3318 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.1117 -DE/DX = 0.0 ! ! A9 A(1,2,19) 99.1635 -DE/DX = 0.0 ! ! A10 A(9,2,12) 119.6417 -DE/DX = 0.0 ! ! A11 A(9,2,19) 94.7814 -DE/DX = 0.0 ! ! A12 A(12,2,19) 98.3633 -DE/DX = 0.0 ! ! A13 A(4,3,10) 119.3295 -DE/DX = 0.0 ! ! A14 A(4,3,11) 116.1122 -DE/DX = 0.0 ! ! A15 A(4,3,18) 99.1673 -DE/DX = 0.0 ! ! A16 A(10,3,11) 119.6412 -DE/DX = 0.0 ! ! A17 A(10,3,18) 94.7833 -DE/DX = 0.0 ! ! A18 A(11,3,18) 98.3628 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8482 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.2149 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.6848 -DE/DX = 0.0 ! ! A22 A(3,4,7) 106.4382 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.8161 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.4172 -DE/DX = 0.0 ! ! A25 A(2,9,10) 118.5768 -DE/DX = 0.0 ! ! A26 A(2,9,13) 120.1765 -DE/DX = 0.0 ! ! A27 A(10,9,13) 119.6464 -DE/DX = 0.0 ! ! A28 A(3,10,9) 118.5762 -DE/DX = 0.0 ! ! A29 A(3,10,14) 120.1771 -DE/DX = 0.0 ! ! A30 A(9,10,14) 119.6466 -DE/DX = 0.0 ! ! A31 A(16,15,19) 108.0564 -DE/DX = 0.0 ! ! A32 A(16,15,22) 121.492 -DE/DX = 0.0 ! ! A33 A(19,15,22) 130.4403 -DE/DX = 0.0 ! ! A34 A(15,16,17) 108.8127 -DE/DX = 0.0 ! ! A35 A(16,17,18) 108.0566 -DE/DX = 0.0 ! ! A36 A(16,17,23) 121.4924 -DE/DX = 0.0 ! ! A37 A(18,17,23) 130.4397 -DE/DX = 0.0 ! ! A38 A(3,18,17) 99.2968 -DE/DX = 0.0 ! ! A39 A(3,18,19) 106.9654 -DE/DX = 0.0 ! ! A40 A(3,18,20) 91.0133 -DE/DX = 0.0 ! ! A41 A(17,18,19) 107.2868 -DE/DX = 0.0 ! ! A42 A(17,18,20) 119.2472 -DE/DX = 0.0 ! ! A43 A(19,18,20) 126.3883 -DE/DX = 0.0 ! ! A44 A(2,19,15) 99.2949 -DE/DX = 0.0 ! ! A45 A(2,19,18) 106.9631 -DE/DX = 0.0 ! ! A46 A(2,19,21) 91.0122 -DE/DX = 0.0 ! ! A47 A(15,19,18) 107.2876 -DE/DX = 0.0 ! ! A48 A(15,19,21) 119.2488 -DE/DX = 0.0 ! ! A49 A(18,19,21) 126.3887 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -33.674 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 171.2044 -DE/DX = 0.0 ! ! D3 D(4,1,2,19) 67.1323 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 86.1068 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -69.0148 -DE/DX = 0.0 ! ! D6 D(5,1,2,19) -173.0869 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -159.7709 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 45.1075 -DE/DX = 0.0 ! ! D9 D(6,1,2,19) -58.9646 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0101 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 118.1569 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -125.6397 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -118.1788 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0117 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.1916 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 125.6188 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.2141 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0108 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 35.5872 -DE/DX = 0.0 ! ! D20 D(1,2,9,13) -158.8819 -DE/DX = 0.0 ! ! D21 D(12,2,9,10) -170.1748 -DE/DX = 0.0 ! ! D22 D(12,2,9,13) -4.6439 -DE/DX = 0.0 ! ! D23 D(19,2,9,10) -67.728 -DE/DX = 0.0 ! ! D24 D(19,2,9,13) 97.8028 -DE/DX = 0.0 ! ! D25 D(1,2,19,15) 48.809 -DE/DX = 0.0 ! ! D26 D(1,2,19,18) -62.5826 -DE/DX = 0.0 ! ! D27 D(1,2,19,21) 168.6815 -DE/DX = 0.0 ! ! D28 D(9,2,19,15) 169.5678 -DE/DX = 0.0 ! ! D29 D(9,2,19,18) 58.1762 -DE/DX = 0.0 ! ! D30 D(9,2,19,21) -70.5597 -DE/DX = 0.0 ! ! D31 D(12,2,19,15) -69.506 -DE/DX = 0.0 ! ! D32 D(12,2,19,18) 179.1024 -DE/DX = 0.0 ! ! D33 D(12,2,19,21) 50.3665 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 33.6893 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -86.0906 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) 159.7862 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -171.1947 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 69.0254 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -45.0978 -DE/DX = 0.0 ! ! D40 D(18,3,4,1) -67.121 -DE/DX = 0.0 ! ! D41 D(18,3,4,7) 173.0992 -DE/DX = 0.0 ! ! D42 D(18,3,4,8) 58.9759 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -35.5895 -DE/DX = 0.0 ! ! D44 D(4,3,10,14) 158.8785 -DE/DX = 0.0 ! ! D45 D(11,3,10,9) 170.1781 -DE/DX = 0.0 ! ! D46 D(11,3,10,14) 4.6461 -DE/DX = 0.0 ! ! D47 D(18,3,10,9) 67.7309 -DE/DX = 0.0 ! ! D48 D(18,3,10,14) -97.8011 -DE/DX = 0.0 ! ! D49 D(4,3,18,17) -48.8038 -DE/DX = 0.0 ! ! D50 D(4,3,18,19) 62.5884 -DE/DX = 0.0 ! ! D51 D(4,3,18,20) -168.6752 -DE/DX = 0.0 ! ! D52 D(10,3,18,17) -169.5614 -DE/DX = 0.0 ! ! D53 D(10,3,18,19) -58.1693 -DE/DX = 0.0 ! ! D54 D(10,3,18,20) 70.5672 -DE/DX = 0.0 ! ! D55 D(11,3,18,17) 69.5126 -DE/DX = 0.0 ! ! D56 D(11,3,18,19) -179.0953 -DE/DX = 0.0 ! ! D57 D(11,3,18,20) -50.3588 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) -0.0019 -DE/DX = 0.0 ! ! D59 D(2,9,10,14) 165.6086 -DE/DX = 0.0 ! ! D60 D(13,9,10,3) -165.6113 -DE/DX = 0.0 ! ! D61 D(13,9,10,14) -0.0007 -DE/DX = 0.0 ! ! D62 D(19,15,16,17) -7.0329 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) 174.0688 -DE/DX = 0.0 ! ! D64 D(16,15,19,2) -106.8535 -DE/DX = 0.0 ! ! D65 D(16,15,19,18) 4.2811 -DE/DX = 0.0 ! ! D66 D(16,15,19,21) 156.7062 -DE/DX = 0.0 ! ! D67 D(22,15,19,2) 71.9121 -DE/DX = 0.0 ! ! D68 D(22,15,19,18) -176.9532 -DE/DX = 0.0 ! ! D69 D(22,15,19,21) -24.5282 -DE/DX = 0.0 ! ! D70 D(15,16,17,18) 7.0321 -DE/DX = 0.0 ! ! D71 D(15,16,17,23) -174.0688 -DE/DX = 0.0 ! ! D72 D(16,17,18,3) 106.8588 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) -4.2789 -DE/DX = 0.0 ! ! D74 D(16,17,18,20) -156.6988 -DE/DX = 0.0 ! ! D75 D(23,17,18,3) -71.9077 -DE/DX = 0.0 ! ! D76 D(23,17,18,19) 176.9546 -DE/DX = 0.0 ! ! D77 D(23,17,18,20) 24.5347 -DE/DX = 0.0 ! ! D78 D(3,18,19,2) -0.0041 -DE/DX = 0.0 ! ! D79 D(3,18,19,15) -105.7746 -DE/DX = 0.0 ! ! D80 D(3,18,19,21) 104.3393 -DE/DX = 0.0 ! ! D81 D(17,18,19,2) 105.7691 -DE/DX = 0.0 ! ! D82 D(17,18,19,15) -0.0013 -DE/DX = 0.0 ! ! D83 D(17,18,19,21) -149.8874 -DE/DX = 0.0 ! ! D84 D(20,18,19,2) -104.3508 -DE/DX = 0.0 ! ! D85 D(20,18,19,15) 149.8787 -DE/DX = 0.0 ! ! D86 D(20,18,19,21) -0.0074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977426 -0.780355 1.475305 2 6 0 -1.405382 -1.366813 0.146129 3 6 0 -1.403407 1.367735 0.148826 4 6 0 -0.976433 0.778036 1.476887 5 1 0 -1.697740 -1.141995 2.220831 6 1 0 -0.010128 -1.185352 1.785337 7 1 0 -1.696440 1.139078 2.223000 8 1 0 -0.008676 1.181163 1.787923 9 6 0 -2.357706 -0.699821 -0.618183 10 6 0 -2.356681 0.703634 -0.616818 11 1 0 -1.280753 2.442857 0.040953 12 1 0 -1.284265 -2.441893 0.036122 13 1 0 -2.925026 -1.236696 -1.375151 14 1 0 -2.923205 1.242811 -1.372745 15 6 0 1.478010 -1.139821 -0.259797 16 8 0 2.051232 -0.002283 0.321501 17 6 0 1.479657 1.137317 -0.257363 18 6 0 0.371991 0.699430 -1.134878 19 6 0 0.370975 -0.698457 -1.136350 20 1 0 0.053783 1.341299 -1.943215 21 1 0 0.051732 -1.338164 -1.945990 22 8 0 1.878231 -2.244469 -0.005386 23 8 0 1.881469 2.240843 -0.000597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514526 0.000000 3 C 2.560332 2.734551 0.000000 4 C 1.558392 2.560331 1.514530 0.000000 5 H 1.097928 2.107227 3.267811 2.181801 0.000000 6 H 1.093530 2.160247 3.337312 2.209927 1.743437 7 H 2.181800 3.267660 2.107215 1.097928 2.281074 8 H 2.209923 3.337433 2.160260 1.093530 2.904722 9 C 2.508855 1.391392 2.402869 2.912267 2.948063 10 C 2.912310 2.402876 1.391392 2.508829 3.448595 11 H 3.540970 3.813159 1.087459 2.219493 4.216268 12 H 2.219484 1.087459 3.813157 3.540975 2.575588 13 H 3.482312 2.154192 3.379481 3.998785 3.800828 14 H 3.998831 3.379483 2.154198 3.482290 4.483621 15 C 3.028029 2.920659 3.841533 3.566305 4.029753 16 O 3.333080 3.720333 3.720389 3.333252 4.354445 17 C 3.566071 3.841475 2.920641 3.028050 4.629533 18 C 3.289945 3.011544 2.290538 2.940364 4.351484 19 C 2.940346 2.290611 3.011521 3.290068 3.968246 20 H 4.153442 3.718655 2.549654 3.616035 5.154985 21 H 3.616017 2.549699 3.718545 4.153495 4.523443 22 O 3.534240 3.402256 4.882719 4.413816 4.354200 23 O 4.413525 4.882633 3.402213 3.534172 5.402692 6 7 8 9 10 6 H 0.000000 7 H 2.904853 0.000000 8 H 2.366517 1.743448 0.000000 9 C 3.394669 3.448354 3.852972 0.000000 10 C 3.852912 2.947897 3.394693 1.403457 0.000000 11 H 4.221524 2.575649 2.502390 3.386844 2.148297 12 H 2.502414 4.216121 4.221667 2.148303 3.386850 13 H 4.299762 4.483349 4.935198 1.087698 2.159390 14 H 4.935127 3.800670 4.299779 2.159392 1.087698 15 C 2.529664 4.629773 3.433709 3.877468 4.269736 16 O 2.791356 4.354704 2.791802 4.561612 4.561629 17 C 3.433202 4.029864 2.529873 4.269734 3.877471 18 C 3.496580 3.968255 2.986593 3.110647 2.777419 19 C 2.986396 4.351548 3.496924 2.777444 3.110608 20 H 4.504459 4.523442 3.735095 3.425954 2.824232 21 H 3.734968 5.154932 4.504750 2.824172 3.425799 22 O 2.809683 5.402996 4.302480 4.550233 5.196118 23 O 4.301920 4.354275 2.809693 5.196107 4.550237 11 12 13 14 15 11 H 0.000000 12 H 4.884754 0.000000 13 H 4.271779 2.477154 0.000000 14 H 2.477155 4.271777 2.479509 0.000000 15 C 4.531755 3.068081 4.543140 5.127015 0.000000 16 O 4.142408 4.142303 5.400514 5.400533 1.400173 17 C 3.068109 4.531683 5.127049 4.543171 2.277140 18 C 2.674637 3.739296 3.831010 3.348159 2.317732 19 C 3.739265 2.674711 3.348186 3.830930 1.479417 20 H 2.632744 4.474449 3.980209 3.032754 3.319378 21 H 4.474325 2.632845 3.032696 3.979987 2.217398 22 O 5.652641 3.168923 5.095404 6.089711 1.202144 23 O 3.168941 5.652543 6.089751 5.095464 3.414506 16 17 18 19 20 16 O 0.000000 17 C 1.400168 0.000000 18 C 2.330941 1.479426 0.000000 19 C 2.330934 2.317728 1.397888 0.000000 20 H 3.305140 2.217390 1.080121 2.216359 0.000000 21 H 3.305162 3.319404 2.216362 1.080120 2.679466 22 O 2.272485 3.414504 3.494431 2.437428 4.465593 23 O 2.272483 1.202144 2.437431 3.494426 2.814849 21 22 23 21 H 0.000000 22 O 2.814859 0.000000 23 O 4.465623 4.485316 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 1.034842 0.779115 1.444233 2 6 0 1.410425 1.367326 0.100086 3 6 0 1.410562 -1.367225 0.099852 4 6 0 1.035054 -0.779277 1.444141 5 1 0 1.783301 1.140516 2.161621 6 1 0 0.080017 1.183029 1.792042 7 1 0 1.783759 -1.140558 2.161333 8 1 0 0.080403 -1.183487 1.792082 9 6 0 2.332837 0.701891 -0.701366 10 6 0 2.332895 -0.701566 -0.701504 11 1 0 1.284601 -2.442325 -0.004357 12 1 0 1.284338 2.442429 -0.003953 13 1 0 2.869937 1.240015 -1.479205 14 1 0 2.870031 -1.239495 -1.479453 15 6 0 -1.486389 1.138531 -0.193807 16 8 0 -2.035768 -0.000073 0.408065 17 6 0 -1.486270 -1.138609 -0.193812 18 6 0 -0.413840 -0.698924 -1.113199 19 6 0 -0.413907 0.698964 -1.113174 20 1 0 -0.126794 -1.339682 -1.933989 21 1 0 -0.126818 1.339784 -1.933898 22 8 0 -1.877238 2.242596 0.077169 23 8 0 -1.876997 -2.242720 0.077152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576464 0.6606272 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39702 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48136 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25726 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52764 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67466 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20149 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081272 0.381303 -0.033530 0.321512 0.376814 0.360085 2 C 0.381303 4.979773 -0.022523 -0.033534 -0.038406 -0.031110 3 C -0.033530 -0.022523 4.979790 0.381306 0.001986 0.001457 4 C 0.321512 -0.033534 0.381306 5.081250 -0.032829 -0.026268 5 H 0.376814 -0.038406 0.001986 -0.032829 0.572290 -0.035938 6 H 0.360085 -0.031110 0.001457 -0.026268 -0.035938 0.544452 7 H -0.032830 0.001985 -0.038410 0.376817 -0.012212 0.003828 8 H -0.026269 0.001459 -0.031107 0.360089 0.003826 -0.008526 9 C -0.031818 0.538871 -0.039102 -0.029365 -0.006104 0.003525 10 C -0.029370 -0.039099 0.538856 -0.031818 0.001709 0.000809 11 H 0.004806 0.000205 0.364986 -0.045513 -0.000103 -0.000129 12 H -0.045514 0.364985 0.000205 0.004806 -0.000810 -0.000898 13 H 0.005151 -0.048888 0.005577 -0.000144 -0.000045 -0.000168 14 H -0.000144 0.005577 -0.048889 0.005151 -0.000004 0.000013 15 C -0.004081 -0.001984 -0.000146 0.000600 0.000185 0.007961 16 O 0.001221 -0.001347 -0.001346 0.001221 0.000040 -0.000001 17 C 0.000599 -0.000147 -0.001986 -0.004081 -0.000058 -0.000192 18 C -0.009481 -0.016543 0.099028 -0.004650 0.000118 0.000913 19 C -0.004648 0.099020 -0.016543 -0.009483 0.001864 -0.008220 20 H 0.000096 0.000915 -0.010209 0.000908 0.000005 -0.000021 21 H 0.000908 -0.010207 0.000915 0.000096 -0.000035 0.000148 22 O -0.003706 -0.000623 0.000013 0.000024 -0.000021 0.004244 23 O 0.000024 0.000013 -0.000623 -0.003707 -0.000001 -0.000014 7 8 9 10 11 12 1 C -0.032830 -0.026269 -0.031818 -0.029370 0.004806 -0.045514 2 C 0.001985 0.001459 0.538871 -0.039099 0.000205 0.364985 3 C -0.038410 -0.031107 -0.039102 0.538856 0.364986 0.000205 4 C 0.376817 0.360089 -0.029365 -0.031818 -0.045513 0.004806 5 H -0.012212 0.003826 -0.006104 0.001709 -0.000103 -0.000810 6 H 0.003828 -0.008526 0.003525 0.000809 -0.000129 -0.000898 7 H 0.572293 -0.035938 0.001710 -0.006107 -0.000809 -0.000103 8 H -0.035938 0.544451 0.000809 0.003526 -0.000899 -0.000129 9 C 0.001710 0.000809 4.899061 0.514810 0.006560 -0.039221 10 C -0.006107 0.003526 0.514810 4.899085 -0.039222 0.006560 11 H -0.000809 -0.000899 0.006560 -0.039222 0.562651 -0.000003 12 H -0.000103 -0.000129 -0.039221 0.006560 -0.000003 0.562647 13 H -0.000004 0.000013 0.370493 -0.047985 -0.000125 -0.006821 14 H -0.000045 -0.000168 -0.047983 0.370493 -0.006821 -0.000125 15 C -0.000058 -0.000192 0.000628 0.000412 -0.000007 -0.000329 16 O 0.000040 -0.000004 -0.000002 -0.000002 0.000042 0.000042 17 C 0.000185 0.007959 0.000411 0.000629 -0.000329 -0.000007 18 C 0.001864 -0.008214 -0.028569 -0.010275 -0.011801 0.001322 19 C 0.000118 0.000913 -0.010272 -0.028572 0.001322 -0.011800 20 H -0.000035 0.000148 -0.000017 -0.004739 -0.000684 -0.000033 21 H 0.000005 -0.000021 -0.004737 -0.000017 -0.000033 -0.000684 22 O -0.000001 -0.000013 0.000156 0.000003 0.000000 0.002158 23 O -0.000021 0.004246 0.000003 0.000156 0.002158 0.000000 13 14 15 16 17 18 1 C 0.005151 -0.000144 -0.004081 0.001221 0.000599 -0.009481 2 C -0.048888 0.005577 -0.001984 -0.001347 -0.000147 -0.016543 3 C 0.005577 -0.048889 -0.000146 -0.001346 -0.001986 0.099028 4 C -0.000144 0.005151 0.000600 0.001221 -0.004081 -0.004650 5 H -0.000045 -0.000004 0.000185 0.000040 -0.000058 0.000118 6 H -0.000168 0.000013 0.007961 -0.000001 -0.000192 0.000913 7 H -0.000004 -0.000045 -0.000058 0.000040 0.000185 0.001864 8 H 0.000013 -0.000168 -0.000192 -0.000004 0.007959 -0.008214 9 C 0.370493 -0.047983 0.000628 -0.000002 0.000411 -0.028569 10 C -0.047985 0.370493 0.000412 -0.000002 0.000629 -0.010275 11 H -0.000125 -0.006821 -0.000007 0.000042 -0.000329 -0.011801 12 H -0.006821 -0.000125 -0.000329 0.000042 -0.000007 0.001322 13 H 0.585946 -0.006812 -0.000021 0.000000 0.000006 -0.000162 14 H -0.006812 0.585944 0.000006 0.000000 -0.000021 0.000789 15 C -0.000021 0.000006 4.324131 0.209078 -0.024533 -0.029126 16 O 0.000000 0.000000 0.209078 8.376179 0.209098 -0.098227 17 C 0.000006 -0.000021 -0.024533 0.209098 4.324121 0.327331 18 C -0.000162 0.000789 -0.029126 -0.098227 0.327331 5.385470 19 C 0.000789 -0.000162 0.327337 -0.098222 -0.029129 0.356868 20 H -0.000002 0.000777 0.004091 0.002657 -0.029702 0.365870 21 H 0.000777 -0.000003 -0.029702 0.002657 0.004091 -0.031303 22 O -0.000001 0.000000 0.590957 -0.063851 -0.000009 0.003832 23 O 0.000000 -0.000001 -0.000008 -0.063851 0.590950 -0.074053 19 20 21 22 23 1 C -0.004648 0.000096 0.000908 -0.003706 0.000024 2 C 0.099020 0.000915 -0.010207 -0.000623 0.000013 3 C -0.016543 -0.010209 0.000915 0.000013 -0.000623 4 C -0.009483 0.000908 0.000096 0.000024 -0.003707 5 H 0.001864 0.000005 -0.000035 -0.000021 -0.000001 6 H -0.008220 -0.000021 0.000148 0.004244 -0.000014 7 H 0.000118 -0.000035 0.000005 -0.000001 -0.000021 8 H 0.000913 0.000148 -0.000021 -0.000013 0.004246 9 C -0.010272 -0.000017 -0.004737 0.000156 0.000003 10 C -0.028572 -0.004739 -0.000017 0.000003 0.000156 11 H 0.001322 -0.000684 -0.000033 0.000000 0.002158 12 H -0.011800 -0.000033 -0.000684 0.002158 0.000000 13 H 0.000789 -0.000002 0.000777 -0.000001 0.000000 14 H -0.000162 0.000777 -0.000003 0.000000 -0.000001 15 C 0.327337 0.004091 -0.029702 0.590957 -0.000008 16 O -0.098222 0.002657 0.002657 -0.063851 -0.063851 17 C -0.029129 -0.029702 0.004091 -0.000009 0.590950 18 C 0.356868 0.365870 -0.031303 0.003832 -0.074053 19 C 5.385463 -0.031302 0.365868 -0.074053 0.003832 20 H -0.031302 0.528286 -0.002775 -0.000034 0.000190 21 H 0.365868 -0.002775 0.528289 0.000190 -0.000034 22 O -0.074053 -0.000034 0.000190 7.998489 -0.000030 23 O 0.003832 0.000190 -0.000034 -0.000030 7.998496 Mulliken charges: 1 1 C -0.312399 2 C -0.129696 3 C -0.129705 4 C -0.312388 5 H 0.167731 6 H 0.184049 7 H 0.167730 8 H 0.184042 9 C -0.099847 10 C -0.099841 11 H 0.163748 12 H 0.163751 13 H 0.142425 14 H 0.142427 15 C 0.624801 16 O -0.475419 17 C 0.624813 18 C -0.221003 19 C -0.220990 20 H 0.175612 21 H 0.175607 22 O -0.457725 23 O -0.457725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039380 2 C 0.034056 3 C 0.034043 4 C 0.039385 9 C 0.042578 10 C 0.042586 15 C 0.624801 16 O -0.475419 17 C 0.624813 18 C -0.045390 19 C -0.045383 22 O -0.457725 23 O -0.457725 Electronic spatial extent (au): = 1897.9442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0002 Z= -1.6310 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4281 YY= -81.7944 ZZ= -68.4206 XY= 0.0004 XZ= 1.7987 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2137 YY= -4.5801 ZZ= 8.7938 XY= 0.0004 XZ= 1.7987 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6010 YYY= 0.0034 ZZZ= 0.8654 XYY= 26.9275 XXY= -0.0028 XXZ= -10.7806 XZZ= -0.2095 YZZ= -0.0004 YYZ= -4.0828 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9048 YYYY= -844.9273 ZZZZ= -410.9032 XXXY= 0.0058 XXXZ= -8.2061 YYYX= 0.0002 YYYZ= 0.0005 ZZZX= -4.2243 ZZZY= 0.0018 XXYY= -374.7283 XXZZ= -253.6023 YYZZ= -189.1904 XXYZ= -0.0015 YYXZ= -0.9410 ZZXY= 0.0001 N-N= 8.141686699778D+02 E-N=-3.055690409843D+03 KE= 6.071047453821D+02 1|1| IMPERIAL COLLEGE-CHWS-104|FTS|RB3LYP|6-31G(d)|C10H10O3|SDS111|20- Mar-2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity||Title Card Required||0,1|C,-0.9774257171,-0.7803547736,1.475304 8325|C,-1.4053820896,-1.366813483,0.1461290011|C,-1.4034070947,1.36773 53747,0.1488255065|C,-0.9764329037,0.7780356432,1.4768873262|H,-1.6977 403728,-1.1419952481,2.2208312772|H,-0.0101278287,-1.1853516847,1.7853 371923|H,-1.6964402245,1.1390777358,2.223000417|H,-0.0086763975,1.1811 631054,1.7879229464|C,-2.3577059577,-0.6998213272,-0.618183494|C,-2.35 66812887,0.7036342346,-0.6168180657|H,-1.2807534006,2.4428570353,0.040 9529426|H,-1.2842645992,-2.4418932267,0.0361220933|H,-2.9250261828,-1. 2366959898,-1.3751514339|H,-2.9232054702,1.2428114262,-1.3727445277|C, 1.4780096566,-1.1398207187,-0.2597972871|O,2.0512317602,-0.0022825951, 0.3215014292|C,1.4796574016,1.1373174465,-0.2573632673|C,0.3719914564, 0.6994295639,-1.1348775391|C,0.3709747332,-0.6984568099,-1.1363501706| H,0.0537833734,1.341299314,-1.9432146398|H,0.0517321619,-1.3381642308, -1.9459904701|O,1.8782305344,-2.2444692927,-0.0053860293|O,1.88146875, 2.2408432909,-0.0005973496||Version=EM64W-G09RevD.01|State=1-A|HF=-612 .679311|RMSD=7.213e-009|RMSF=5.204e-006|Dipole=-2.110572,0.0021615,-0. 5601343|Quadrupole=-3.2220097,-3.4051589,6.6271686,0.0011476,-0.957968 5,-0.0101616|PG=C01 [X(C10H10O3)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 33 minutes 20.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 14:08:13 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Exo\REdo\B3LYP always force\b3lyp once force exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9774257171,-0.7803547736,1.4753048325 C,0,-1.4053820896,-1.366813483,0.1461290011 C,0,-1.4034070947,1.3677353747,0.1488255065 C,0,-0.9764329037,0.7780356432,1.4768873262 H,0,-1.6977403728,-1.1419952481,2.2208312772 H,0,-0.0101278287,-1.1853516847,1.7853371923 H,0,-1.6964402245,1.1390777358,2.223000417 H,0,-0.0086763975,1.1811631054,1.7879229464 C,0,-2.3577059577,-0.6998213272,-0.618183494 C,0,-2.3566812887,0.7036342346,-0.6168180657 H,0,-1.2807534006,2.4428570353,0.0409529426 H,0,-1.2842645992,-2.4418932267,0.0361220933 H,0,-2.9250261828,-1.2366959898,-1.3751514339 H,0,-2.9232054702,1.2428114262,-1.3727445277 C,0,1.4780096566,-1.1398207187,-0.2597972871 O,0,2.0512317602,-0.0022825951,0.3215014292 C,0,1.4796574016,1.1373174465,-0.2573632673 C,0,0.3719914564,0.6994295639,-1.1348775391 C,0,0.3709747332,-0.6984568099,-1.1363501706 H,0,0.0537833734,1.341299314,-1.9432146398 H,0,0.0517321619,-1.3381642308,-1.9459904701 O,0,1.8782305344,-2.2444692927,-0.0053860293 O,0,1.88146875,2.2408432909,-0.0005973496 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5584 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0979 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3914 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.2906 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.3914 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R11 R(3,18) 2.2905 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0979 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4035 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4002 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4794 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2021 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4002 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4794 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2021 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3979 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0801 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8484 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 106.4394 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.8153 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.2149 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.6851 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.4162 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 119.3318 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 116.1117 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 99.1635 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 119.6417 calculate D2E/DX2 analytically ! ! A11 A(9,2,19) 94.7814 calculate D2E/DX2 analytically ! ! A12 A(12,2,19) 98.3633 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 119.3295 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 116.1122 calculate D2E/DX2 analytically ! ! A15 A(4,3,18) 99.1673 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 119.6412 calculate D2E/DX2 analytically ! ! A17 A(10,3,18) 94.7833 calculate D2E/DX2 analytically ! ! A18 A(11,3,18) 98.3628 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8482 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.2149 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 111.6848 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 106.4382 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.8161 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.4172 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 118.5768 calculate D2E/DX2 analytically ! ! A26 A(2,9,13) 120.1765 calculate D2E/DX2 analytically ! ! A27 A(10,9,13) 119.6464 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 118.5762 calculate D2E/DX2 analytically ! ! A29 A(3,10,14) 120.1771 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 119.6466 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 108.0564 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 121.492 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 130.4403 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 108.8127 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 108.0566 calculate D2E/DX2 analytically ! ! A36 A(16,17,23) 121.4924 calculate D2E/DX2 analytically ! ! A37 A(18,17,23) 130.4397 calculate D2E/DX2 analytically ! ! A38 A(3,18,17) 99.2968 calculate D2E/DX2 analytically ! ! A39 A(3,18,19) 106.9654 calculate D2E/DX2 analytically ! ! A40 A(3,18,20) 91.0133 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 107.2868 calculate D2E/DX2 analytically ! ! A42 A(17,18,20) 119.2472 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 126.3883 calculate D2E/DX2 analytically ! ! A44 A(2,19,15) 99.2949 calculate D2E/DX2 analytically ! ! A45 A(2,19,18) 106.9631 calculate D2E/DX2 analytically ! ! A46 A(2,19,21) 91.0122 calculate D2E/DX2 analytically ! ! A47 A(15,19,18) 107.2876 calculate D2E/DX2 analytically ! ! A48 A(15,19,21) 119.2488 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 126.3887 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -33.674 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 171.2044 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,19) 67.1323 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 86.1068 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -69.0148 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,19) -173.0869 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -159.7709 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 45.1075 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,19) -58.9646 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0101 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 118.1569 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -125.6397 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -118.1788 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0117 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.1916 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 125.6188 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.2141 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0108 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 35.5872 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,13) -158.8819 calculate D2E/DX2 analytically ! ! D21 D(12,2,9,10) -170.1748 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,13) -4.6439 calculate D2E/DX2 analytically ! ! D23 D(19,2,9,10) -67.728 calculate D2E/DX2 analytically ! ! D24 D(19,2,9,13) 97.8028 calculate D2E/DX2 analytically ! ! D25 D(1,2,19,15) 48.809 calculate D2E/DX2 analytically ! ! D26 D(1,2,19,18) -62.5826 calculate D2E/DX2 analytically ! ! D27 D(1,2,19,21) 168.6815 calculate D2E/DX2 analytically ! ! D28 D(9,2,19,15) 169.5678 calculate D2E/DX2 analytically ! ! D29 D(9,2,19,18) 58.1762 calculate D2E/DX2 analytically ! ! D30 D(9,2,19,21) -70.5597 calculate D2E/DX2 analytically ! ! D31 D(12,2,19,15) -69.506 calculate D2E/DX2 analytically ! ! D32 D(12,2,19,18) 179.1024 calculate D2E/DX2 analytically ! ! D33 D(12,2,19,21) 50.3665 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) 33.6893 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) -86.0906 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) 159.7862 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -171.1947 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 69.0254 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -45.0978 calculate D2E/DX2 analytically ! ! D40 D(18,3,4,1) -67.121 calculate D2E/DX2 analytically ! ! D41 D(18,3,4,7) 173.0992 calculate D2E/DX2 analytically ! ! D42 D(18,3,4,8) 58.9759 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,9) -35.5895 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,14) 158.8785 calculate D2E/DX2 analytically ! ! D45 D(11,3,10,9) 170.1781 calculate D2E/DX2 analytically ! ! D46 D(11,3,10,14) 4.6461 calculate D2E/DX2 analytically ! ! D47 D(18,3,10,9) 67.7309 calculate D2E/DX2 analytically ! ! D48 D(18,3,10,14) -97.8011 calculate D2E/DX2 analytically ! ! D49 D(4,3,18,17) -48.8038 calculate D2E/DX2 analytically ! ! D50 D(4,3,18,19) 62.5884 calculate D2E/DX2 analytically ! ! D51 D(4,3,18,20) -168.6752 calculate D2E/DX2 analytically ! ! D52 D(10,3,18,17) -169.5614 calculate D2E/DX2 analytically ! ! D53 D(10,3,18,19) -58.1693 calculate D2E/DX2 analytically ! ! D54 D(10,3,18,20) 70.5672 calculate D2E/DX2 analytically ! ! D55 D(11,3,18,17) 69.5126 calculate D2E/DX2 analytically ! ! D56 D(11,3,18,19) -179.0953 calculate D2E/DX2 analytically ! ! D57 D(11,3,18,20) -50.3588 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,3) -0.0019 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,14) 165.6086 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,3) -165.6113 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,14) -0.0007 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,17) -7.0329 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) 174.0688 calculate D2E/DX2 analytically ! ! D64 D(16,15,19,2) -106.8535 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,18) 4.2811 calculate D2E/DX2 analytically ! ! D66 D(16,15,19,21) 156.7062 calculate D2E/DX2 analytically ! ! D67 D(22,15,19,2) 71.9121 calculate D2E/DX2 analytically ! ! D68 D(22,15,19,18) -176.9532 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,21) -24.5282 calculate D2E/DX2 analytically ! ! D70 D(15,16,17,18) 7.0321 calculate D2E/DX2 analytically ! ! D71 D(15,16,17,23) -174.0688 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,3) 106.8588 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,19) -4.2789 calculate D2E/DX2 analytically ! ! D74 D(16,17,18,20) -156.6988 calculate D2E/DX2 analytically ! ! D75 D(23,17,18,3) -71.9077 calculate D2E/DX2 analytically ! ! D76 D(23,17,18,19) 176.9546 calculate D2E/DX2 analytically ! ! D77 D(23,17,18,20) 24.5347 calculate D2E/DX2 analytically ! ! D78 D(3,18,19,2) -0.0041 calculate D2E/DX2 analytically ! ! D79 D(3,18,19,15) -105.7746 calculate D2E/DX2 analytically ! ! D80 D(3,18,19,21) 104.3393 calculate D2E/DX2 analytically ! ! D81 D(17,18,19,2) 105.7691 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,15) -0.0013 calculate D2E/DX2 analytically ! ! D83 D(17,18,19,21) -149.8874 calculate D2E/DX2 analytically ! ! D84 D(20,18,19,2) -104.3508 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,15) 149.8787 calculate D2E/DX2 analytically ! ! D86 D(20,18,19,21) -0.0074 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 -0.977426 -0.780355 1.475305 2 6 0 -1.405382 -1.366813 0.146129 3 6 0 -1.403407 1.367735 0.148826 4 6 0 -0.976433 0.778036 1.476887 5 1 0 -1.697740 -1.141995 2.220831 6 1 0 -0.010128 -1.185352 1.785337 7 1 0 -1.696440 1.139078 2.223000 8 1 0 -0.008676 1.181163 1.787923 9 6 0 -2.357706 -0.699821 -0.618183 10 6 0 -2.356681 0.703634 -0.616818 11 1 0 -1.280753 2.442857 0.040953 12 1 0 -1.284265 -2.441893 0.036122 13 1 0 -2.925026 -1.236696 -1.375151 14 1 0 -2.923205 1.242811 -1.372745 15 6 0 1.478010 -1.139821 -0.259797 16 8 0 2.051232 -0.002283 0.321501 17 6 0 1.479657 1.137317 -0.257363 18 6 0 0.371991 0.699430 -1.134878 19 6 0 0.370975 -0.698457 -1.136350 20 1 0 0.053783 1.341299 -1.943215 21 1 0 0.051732 -1.338164 -1.945990 22 8 0 1.878231 -2.244469 -0.005386 23 8 0 1.881469 2.240843 -0.000597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514526 0.000000 3 C 2.560332 2.734551 0.000000 4 C 1.558392 2.560331 1.514530 0.000000 5 H 1.097928 2.107227 3.267811 2.181801 0.000000 6 H 1.093530 2.160247 3.337312 2.209927 1.743437 7 H 2.181800 3.267660 2.107215 1.097928 2.281074 8 H 2.209923 3.337433 2.160260 1.093530 2.904722 9 C 2.508855 1.391392 2.402869 2.912267 2.948063 10 C 2.912310 2.402876 1.391392 2.508829 3.448595 11 H 3.540970 3.813159 1.087459 2.219493 4.216268 12 H 2.219484 1.087459 3.813157 3.540975 2.575588 13 H 3.482312 2.154192 3.379481 3.998785 3.800828 14 H 3.998831 3.379483 2.154198 3.482290 4.483621 15 C 3.028029 2.920659 3.841533 3.566305 4.029753 16 O 3.333080 3.720333 3.720389 3.333252 4.354445 17 C 3.566071 3.841475 2.920641 3.028050 4.629533 18 C 3.289945 3.011544 2.290538 2.940364 4.351484 19 C 2.940346 2.290611 3.011521 3.290068 3.968246 20 H 4.153442 3.718655 2.549654 3.616035 5.154985 21 H 3.616017 2.549699 3.718545 4.153495 4.523443 22 O 3.534240 3.402256 4.882719 4.413816 4.354200 23 O 4.413525 4.882633 3.402213 3.534172 5.402692 6 7 8 9 10 6 H 0.000000 7 H 2.904853 0.000000 8 H 2.366517 1.743448 0.000000 9 C 3.394669 3.448354 3.852972 0.000000 10 C 3.852912 2.947897 3.394693 1.403457 0.000000 11 H 4.221524 2.575649 2.502390 3.386844 2.148297 12 H 2.502414 4.216121 4.221667 2.148303 3.386850 13 H 4.299762 4.483349 4.935198 1.087698 2.159390 14 H 4.935127 3.800670 4.299779 2.159392 1.087698 15 C 2.529664 4.629773 3.433709 3.877468 4.269736 16 O 2.791356 4.354704 2.791802 4.561612 4.561629 17 C 3.433202 4.029864 2.529873 4.269734 3.877471 18 C 3.496580 3.968255 2.986593 3.110647 2.777419 19 C 2.986396 4.351548 3.496924 2.777444 3.110608 20 H 4.504459 4.523442 3.735095 3.425954 2.824232 21 H 3.734968 5.154932 4.504750 2.824172 3.425799 22 O 2.809683 5.402996 4.302480 4.550233 5.196118 23 O 4.301920 4.354275 2.809693 5.196107 4.550237 11 12 13 14 15 11 H 0.000000 12 H 4.884754 0.000000 13 H 4.271779 2.477154 0.000000 14 H 2.477155 4.271777 2.479509 0.000000 15 C 4.531755 3.068081 4.543140 5.127015 0.000000 16 O 4.142408 4.142303 5.400514 5.400533 1.400173 17 C 3.068109 4.531683 5.127049 4.543171 2.277140 18 C 2.674637 3.739296 3.831010 3.348159 2.317732 19 C 3.739265 2.674711 3.348186 3.830930 1.479417 20 H 2.632744 4.474449 3.980209 3.032754 3.319378 21 H 4.474325 2.632845 3.032696 3.979987 2.217398 22 O 5.652641 3.168923 5.095404 6.089711 1.202144 23 O 3.168941 5.652543 6.089751 5.095464 3.414506 16 17 18 19 20 16 O 0.000000 17 C 1.400168 0.000000 18 C 2.330941 1.479426 0.000000 19 C 2.330934 2.317728 1.397888 0.000000 20 H 3.305140 2.217390 1.080121 2.216359 0.000000 21 H 3.305162 3.319404 2.216362 1.080120 2.679466 22 O 2.272485 3.414504 3.494431 2.437428 4.465593 23 O 2.272483 1.202144 2.437431 3.494426 2.814849 21 22 23 21 H 0.000000 22 O 2.814859 0.000000 23 O 4.465623 4.485316 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 1.034842 0.779115 1.444233 2 6 0 1.410425 1.367326 0.100086 3 6 0 1.410562 -1.367225 0.099852 4 6 0 1.035054 -0.779277 1.444141 5 1 0 1.783301 1.140516 2.161621 6 1 0 0.080017 1.183029 1.792042 7 1 0 1.783759 -1.140558 2.161333 8 1 0 0.080403 -1.183487 1.792082 9 6 0 2.332837 0.701891 -0.701366 10 6 0 2.332895 -0.701566 -0.701504 11 1 0 1.284601 -2.442325 -0.004357 12 1 0 1.284338 2.442429 -0.003953 13 1 0 2.869937 1.240015 -1.479205 14 1 0 2.870031 -1.239495 -1.479453 15 6 0 -1.486389 1.138531 -0.193807 16 8 0 -2.035768 -0.000073 0.408065 17 6 0 -1.486270 -1.138609 -0.193812 18 6 0 -0.413840 -0.698924 -1.113199 19 6 0 -0.413907 0.698964 -1.113174 20 1 0 -0.126794 -1.339682 -1.933989 21 1 0 -0.126818 1.339784 -1.933898 22 8 0 -1.877238 2.242596 0.077169 23 8 0 -1.876997 -2.242720 0.077152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576464 0.6606272 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1686699778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\Final\Exo\REdo\B3LYP always force\b3lyp once force exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310958 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.95D-12 4.26D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.74D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39702 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48136 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25726 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42319 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52764 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67466 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20149 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081272 0.381303 -0.033530 0.321512 0.376814 0.360085 2 C 0.381303 4.979772 -0.022523 -0.033534 -0.038406 -0.031110 3 C -0.033530 -0.022523 4.979792 0.381306 0.001986 0.001457 4 C 0.321512 -0.033534 0.381306 5.081250 -0.032829 -0.026268 5 H 0.376814 -0.038406 0.001986 -0.032829 0.572290 -0.035938 6 H 0.360085 -0.031110 0.001457 -0.026268 -0.035938 0.544452 7 H -0.032830 0.001985 -0.038410 0.376817 -0.012212 0.003828 8 H -0.026269 0.001459 -0.031107 0.360089 0.003826 -0.008526 9 C -0.031818 0.538871 -0.039102 -0.029365 -0.006104 0.003525 10 C -0.029370 -0.039099 0.538856 -0.031818 0.001709 0.000809 11 H 0.004806 0.000205 0.364986 -0.045513 -0.000103 -0.000129 12 H -0.045514 0.364985 0.000205 0.004806 -0.000810 -0.000898 13 H 0.005151 -0.048888 0.005577 -0.000144 -0.000045 -0.000168 14 H -0.000144 0.005577 -0.048889 0.005151 -0.000004 0.000013 15 C -0.004081 -0.001984 -0.000146 0.000600 0.000185 0.007961 16 O 0.001221 -0.001347 -0.001346 0.001221 0.000040 -0.000001 17 C 0.000599 -0.000147 -0.001986 -0.004081 -0.000058 -0.000192 18 C -0.009481 -0.016543 0.099028 -0.004650 0.000118 0.000913 19 C -0.004648 0.099020 -0.016543 -0.009483 0.001864 -0.008220 20 H 0.000096 0.000915 -0.010209 0.000908 0.000005 -0.000021 21 H 0.000908 -0.010207 0.000915 0.000096 -0.000035 0.000148 22 O -0.003706 -0.000623 0.000013 0.000024 -0.000021 0.004244 23 O 0.000024 0.000013 -0.000623 -0.003707 -0.000001 -0.000014 7 8 9 10 11 12 1 C -0.032830 -0.026269 -0.031818 -0.029370 0.004806 -0.045514 2 C 0.001985 0.001459 0.538871 -0.039099 0.000205 0.364985 3 C -0.038410 -0.031107 -0.039102 0.538856 0.364986 0.000205 4 C 0.376817 0.360089 -0.029365 -0.031818 -0.045513 0.004806 5 H -0.012212 0.003826 -0.006104 0.001709 -0.000103 -0.000810 6 H 0.003828 -0.008526 0.003525 0.000809 -0.000129 -0.000898 7 H 0.572293 -0.035938 0.001710 -0.006107 -0.000809 -0.000103 8 H -0.035938 0.544451 0.000809 0.003526 -0.000899 -0.000129 9 C 0.001710 0.000809 4.899061 0.514810 0.006560 -0.039221 10 C -0.006107 0.003526 0.514810 4.899086 -0.039222 0.006560 11 H -0.000809 -0.000899 0.006560 -0.039222 0.562650 -0.000003 12 H -0.000103 -0.000129 -0.039221 0.006560 -0.000003 0.562646 13 H -0.000004 0.000013 0.370493 -0.047985 -0.000125 -0.006821 14 H -0.000045 -0.000168 -0.047983 0.370493 -0.006821 -0.000125 15 C -0.000058 -0.000192 0.000628 0.000412 -0.000007 -0.000329 16 O 0.000040 -0.000004 -0.000002 -0.000002 0.000042 0.000042 17 C 0.000185 0.007959 0.000411 0.000629 -0.000329 -0.000007 18 C 0.001864 -0.008214 -0.028569 -0.010276 -0.011801 0.001322 19 C 0.000118 0.000913 -0.010272 -0.028572 0.001322 -0.011800 20 H -0.000035 0.000148 -0.000017 -0.004739 -0.000684 -0.000033 21 H 0.000005 -0.000021 -0.004737 -0.000017 -0.000033 -0.000684 22 O -0.000001 -0.000013 0.000156 0.000003 0.000000 0.002158 23 O -0.000021 0.004246 0.000003 0.000156 0.002158 0.000000 13 14 15 16 17 18 1 C 0.005151 -0.000144 -0.004081 0.001221 0.000599 -0.009481 2 C -0.048888 0.005577 -0.001984 -0.001347 -0.000147 -0.016543 3 C 0.005577 -0.048889 -0.000146 -0.001346 -0.001986 0.099028 4 C -0.000144 0.005151 0.000600 0.001221 -0.004081 -0.004650 5 H -0.000045 -0.000004 0.000185 0.000040 -0.000058 0.000118 6 H -0.000168 0.000013 0.007961 -0.000001 -0.000192 0.000913 7 H -0.000004 -0.000045 -0.000058 0.000040 0.000185 0.001864 8 H 0.000013 -0.000168 -0.000192 -0.000004 0.007959 -0.008214 9 C 0.370493 -0.047983 0.000628 -0.000002 0.000411 -0.028569 10 C -0.047985 0.370493 0.000412 -0.000002 0.000629 -0.010276 11 H -0.000125 -0.006821 -0.000007 0.000042 -0.000329 -0.011801 12 H -0.006821 -0.000125 -0.000329 0.000042 -0.000007 0.001322 13 H 0.585946 -0.006812 -0.000021 0.000000 0.000006 -0.000162 14 H -0.006812 0.585943 0.000006 0.000000 -0.000021 0.000789 15 C -0.000021 0.000006 4.324130 0.209078 -0.024533 -0.029126 16 O 0.000000 0.000000 0.209078 8.376180 0.209098 -0.098227 17 C 0.000006 -0.000021 -0.024533 0.209098 4.324120 0.327331 18 C -0.000162 0.000789 -0.029126 -0.098227 0.327331 5.385471 19 C 0.000789 -0.000162 0.327337 -0.098222 -0.029129 0.356868 20 H -0.000002 0.000777 0.004091 0.002657 -0.029702 0.365870 21 H 0.000777 -0.000003 -0.029702 0.002657 0.004091 -0.031303 22 O -0.000001 0.000000 0.590957 -0.063851 -0.000009 0.003832 23 O 0.000000 -0.000001 -0.000008 -0.063851 0.590950 -0.074053 19 20 21 22 23 1 C -0.004648 0.000096 0.000908 -0.003706 0.000024 2 C 0.099020 0.000915 -0.010207 -0.000623 0.000013 3 C -0.016543 -0.010209 0.000915 0.000013 -0.000623 4 C -0.009483 0.000908 0.000096 0.000024 -0.003707 5 H 0.001864 0.000005 -0.000035 -0.000021 -0.000001 6 H -0.008220 -0.000021 0.000148 0.004244 -0.000014 7 H 0.000118 -0.000035 0.000005 -0.000001 -0.000021 8 H 0.000913 0.000148 -0.000021 -0.000013 0.004246 9 C -0.010272 -0.000017 -0.004737 0.000156 0.000003 10 C -0.028572 -0.004739 -0.000017 0.000003 0.000156 11 H 0.001322 -0.000684 -0.000033 0.000000 0.002158 12 H -0.011800 -0.000033 -0.000684 0.002158 0.000000 13 H 0.000789 -0.000002 0.000777 -0.000001 0.000000 14 H -0.000162 0.000777 -0.000003 0.000000 -0.000001 15 C 0.327337 0.004091 -0.029702 0.590957 -0.000008 16 O -0.098222 0.002657 0.002657 -0.063851 -0.063851 17 C -0.029129 -0.029702 0.004091 -0.000009 0.590950 18 C 0.356868 0.365870 -0.031303 0.003832 -0.074053 19 C 5.385462 -0.031302 0.365869 -0.074053 0.003832 20 H -0.031302 0.528286 -0.002775 -0.000034 0.000190 21 H 0.365869 -0.002775 0.528289 0.000190 -0.000034 22 O -0.074053 -0.000034 0.000190 7.998489 -0.000030 23 O 0.003832 0.000190 -0.000034 -0.000030 7.998496 Mulliken charges: 1 1 C -0.312399 2 C -0.129695 3 C -0.129707 4 C -0.312388 5 H 0.167731 6 H 0.184049 7 H 0.167730 8 H 0.184042 9 C -0.099847 10 C -0.099842 11 H 0.163749 12 H 0.163751 13 H 0.142425 14 H 0.142427 15 C 0.624802 16 O -0.475420 17 C 0.624814 18 C -0.221003 19 C -0.220989 20 H 0.175612 21 H 0.175607 22 O -0.457725 23 O -0.457725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039380 2 C 0.034056 3 C 0.034042 4 C 0.039385 9 C 0.042578 10 C 0.042585 15 C 0.624802 16 O -0.475420 17 C 0.624814 18 C -0.045391 19 C -0.045382 22 O -0.457725 23 O -0.457725 APT charges: 1 1 C 0.047659 2 C 0.073262 3 C 0.073237 4 C 0.047679 5 H -0.011302 6 H 0.012528 7 H -0.011309 8 H 0.012519 9 C -0.068599 10 C -0.068602 11 H 0.003950 12 H 0.003949 13 H 0.031952 14 H 0.031954 15 C 1.096910 16 O -0.751415 17 C 1.096876 18 C -0.129702 19 C -0.129774 20 H 0.019717 21 H 0.019726 22 O -0.700613 23 O -0.700603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048885 2 C 0.077211 3 C 0.077187 4 C 0.048889 9 C -0.036647 10 C -0.036647 15 C 1.096910 16 O -0.751415 17 C 1.096876 18 C -0.109985 19 C -0.110048 22 O -0.700613 23 O -0.700603 Electronic spatial extent (au): = 1897.9442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0002 Z= -1.6310 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4281 YY= -81.7944 ZZ= -68.4206 XY= 0.0004 XZ= 1.7987 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5801 ZZ= 8.7938 XY= 0.0004 XZ= 1.7987 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6010 YYY= 0.0034 ZZZ= 0.8654 XYY= 26.9275 XXY= -0.0028 XXZ= -10.7806 XZZ= -0.2095 YZZ= -0.0004 YYZ= -4.0828 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9050 YYYY= -844.9272 ZZZZ= -410.9031 XXXY= 0.0058 XXXZ= -8.2061 YYYX= 0.0002 YYYZ= 0.0005 ZZZX= -4.2243 ZZZY= 0.0018 XXYY= -374.7283 XXZZ= -253.6023 YYZZ= -189.1904 XXYZ= -0.0015 YYXZ= -0.9410 ZZXY= 0.0001 N-N= 8.141686699778D+02 E-N=-3.055690421173D+03 KE= 6.071047509961D+02 Exact polarizability: 125.188 -0.001 122.750 -4.415 0.001 86.867 Approx polarizability: 224.821 -0.004 242.576 -7.546 0.004 134.570 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.4474 -13.9174 -11.7999 0.0005 0.0006 0.0009 Low frequencies --- 2.9314 53.3056 109.0901 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1573534 16.5047655 7.6597602 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.4474 53.1910 109.0856 Red. masses -- 7.7838 4.6186 5.9093 Frc consts -- 0.9223 0.0077 0.0414 IR Inten -- 5.5126 0.4093 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.10 0.19 -0.05 0.07 -0.01 0.04 2 6 0.33 0.09 0.18 0.10 0.04 -0.11 0.26 0.02 0.11 3 6 0.33 -0.09 0.18 -0.10 0.04 0.11 -0.26 0.02 -0.11 4 6 0.01 0.00 0.02 -0.10 0.19 0.05 -0.07 -0.01 -0.04 5 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 0.02 -0.12 0.15 6 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 0.07 0.06 -0.04 7 1 -0.11 0.03 0.17 -0.18 0.15 0.11 -0.02 -0.12 -0.15 8 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 -0.07 0.06 0.04 9 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 0.12 -0.09 0.05 10 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 -0.12 -0.09 -0.05 11 1 0.19 -0.07 0.10 -0.17 0.04 0.21 -0.39 0.03 -0.14 12 1 0.19 0.07 0.10 0.17 0.04 -0.21 0.39 0.03 0.14 13 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 0.21 -0.12 0.09 14 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 -0.21 -0.12 -0.09 15 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 -0.08 0.03 -0.04 16 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 17 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 0.08 0.03 0.04 18 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 0.05 0.09 0.00 19 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 -0.05 0.09 0.00 20 1 0.12 -0.07 0.04 0.06 0.06 -0.04 -0.02 0.12 -0.05 21 1 0.12 0.07 0.04 -0.06 0.06 0.04 0.02 0.12 0.05 22 8 0.02 0.00 0.01 0.02 -0.07 0.19 -0.24 -0.01 -0.10 23 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 0.24 -0.01 0.10 4 5 6 A A A Frequencies -- 135.6725 161.5934 181.6360 Red. masses -- 8.0303 6.4356 13.9069 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7008 0.2093 1.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 2 6 0.15 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 3 6 0.15 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 4 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 5 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 6 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 7 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 8 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 9 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 10 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 11 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 12 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 13 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 14 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 15 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 16 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 17 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 18 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 19 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 20 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 21 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 22 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 23 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 7 8 9 A A A Frequencies -- 223.4301 237.9258 364.2109 Red. masses -- 1.8670 3.7386 3.1230 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1635 3.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 2 6 -0.02 0.02 0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 3 6 0.02 0.02 -0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 4 6 -0.16 -0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 5 1 0.41 -0.22 -0.10 -0.22 -0.01 -0.04 0.32 0.00 -0.15 6 1 0.32 0.14 0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 7 1 -0.41 -0.22 0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 8 1 -0.32 0.14 -0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 9 6 -0.04 0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 10 6 0.04 0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 11 1 0.07 0.01 -0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 12 1 -0.07 0.01 0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 13 1 -0.09 0.06 -0.06 0.40 0.00 0.20 0.22 -0.01 0.22 14 1 0.09 0.06 0.06 0.40 0.00 0.20 0.22 0.01 0.22 15 6 0.01 -0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 16 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 17 6 -0.01 -0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 18 6 -0.02 -0.02 -0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 19 6 0.02 -0.02 0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 20 1 -0.02 -0.02 -0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 21 1 0.02 -0.02 0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 22 8 0.00 -0.01 -0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 23 8 0.00 -0.01 0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 10 11 12 A A A Frequencies -- 406.8908 414.2851 527.9577 Red. masses -- 9.8376 5.9033 3.6640 Frc consts -- 0.9596 0.5970 0.6017 IR Inten -- 7.9809 0.1999 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 -0.10 -0.04 0.03 -0.12 -0.14 2 6 0.06 0.00 0.05 0.02 -0.02 -0.03 -0.01 0.01 -0.14 3 6 0.06 0.00 0.05 -0.02 -0.02 0.03 0.01 0.01 0.14 4 6 -0.04 0.00 0.03 -0.03 -0.10 0.04 -0.03 -0.12 0.14 5 1 -0.12 0.01 0.11 0.08 -0.12 -0.08 0.12 -0.08 -0.26 6 1 -0.08 0.00 -0.08 0.07 -0.06 0.00 0.09 -0.06 -0.06 7 1 -0.12 -0.01 0.11 -0.08 -0.12 0.08 -0.12 -0.08 0.26 8 1 -0.08 0.00 -0.08 -0.07 -0.06 0.00 -0.09 -0.06 0.06 9 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 0.21 0.13 0.03 10 6 -0.06 0.00 -0.08 0.07 0.00 0.10 -0.21 0.13 -0.03 11 1 0.12 -0.01 0.10 0.07 -0.03 -0.01 0.03 0.03 -0.07 12 1 0.12 0.01 0.10 -0.07 -0.03 0.01 -0.03 0.03 0.07 13 1 -0.18 0.01 -0.15 -0.14 -0.04 -0.18 0.48 0.07 0.18 14 1 -0.18 -0.01 -0.15 0.14 -0.04 0.18 -0.48 0.07 -0.18 15 6 0.07 -0.02 -0.10 -0.13 0.07 -0.11 0.01 -0.01 -0.02 16 8 0.21 0.00 -0.24 0.00 0.05 0.00 0.00 -0.01 0.00 17 6 0.07 0.02 -0.10 0.13 0.07 0.11 -0.01 -0.01 0.02 18 6 0.18 -0.03 -0.09 0.26 -0.02 0.26 -0.02 0.01 0.01 19 6 0.18 0.03 -0.09 -0.26 -0.02 -0.26 0.02 0.01 -0.01 20 1 0.24 0.01 -0.10 0.22 -0.15 0.34 0.03 -0.02 0.06 21 1 0.24 -0.01 -0.10 -0.22 -0.15 -0.34 -0.03 -0.02 -0.06 22 8 -0.26 -0.23 0.26 -0.03 0.05 0.13 0.01 -0.01 0.00 23 8 -0.26 0.23 0.26 0.03 0.05 -0.13 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1754 592.3650 601.3760 Red. masses -- 3.5230 6.2093 4.8694 Frc consts -- 0.6490 1.2837 1.0376 IR Inten -- 0.1527 0.1999 10.0621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.08 0.06 0.06 -0.20 -0.01 0.03 0.01 2 6 -0.13 -0.06 0.02 -0.01 0.33 -0.02 -0.05 -0.02 -0.01 3 6 0.13 -0.06 -0.02 -0.01 -0.33 -0.02 0.05 -0.02 0.01 4 6 0.01 0.11 -0.08 0.06 -0.06 -0.20 0.01 0.02 -0.01 5 1 0.18 0.07 -0.09 0.14 -0.12 -0.20 0.07 0.01 -0.06 6 1 0.06 0.12 0.27 0.10 -0.04 0.03 0.03 0.03 0.10 7 1 -0.18 0.07 0.09 0.14 0.12 -0.20 -0.07 0.01 0.06 8 1 -0.06 0.12 -0.27 0.10 0.04 0.03 -0.03 0.03 -0.10 9 6 0.06 -0.08 0.21 -0.15 0.03 0.18 0.02 -0.04 0.07 10 6 -0.06 -0.08 -0.21 -0.15 -0.03 0.18 -0.02 -0.04 -0.07 11 1 0.00 -0.05 0.07 -0.04 -0.32 -0.09 -0.04 -0.01 0.00 12 1 0.00 -0.05 -0.07 -0.04 0.32 -0.09 0.04 -0.01 0.00 13 1 0.21 0.04 0.39 -0.04 -0.22 0.08 0.10 0.00 0.16 14 1 -0.21 0.04 -0.39 -0.04 0.22 0.08 -0.10 0.00 -0.16 15 6 -0.03 0.04 -0.06 0.06 -0.07 0.05 -0.15 -0.11 0.10 16 8 0.00 0.05 0.00 -0.04 0.00 -0.02 0.00 -0.13 0.00 17 6 0.03 0.04 0.06 0.06 0.07 0.05 0.15 -0.11 -0.10 18 6 0.00 -0.06 0.06 0.05 0.02 0.04 0.21 0.12 -0.04 19 6 0.00 -0.06 -0.06 0.05 -0.02 0.04 -0.21 0.12 0.04 20 1 -0.04 -0.16 0.13 0.07 -0.02 0.09 0.40 0.33 -0.13 21 1 0.04 -0.16 -0.13 0.07 0.02 0.09 -0.40 0.33 0.13 22 8 -0.04 0.00 0.06 0.00 -0.09 -0.02 0.14 0.06 -0.12 23 8 0.04 0.00 -0.06 0.00 0.09 -0.02 -0.14 0.06 0.12 16 17 18 A A A Frequencies -- 627.5828 708.7072 732.6302 Red. masses -- 9.6922 7.9175 5.8745 Frc consts -- 2.2491 2.3430 1.8578 IR Inten -- 3.0287 26.6657 5.3528 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.07 -0.01 0.00 0.01 -0.03 0.01 0.02 2 6 0.02 0.13 0.01 -0.03 0.01 0.01 0.00 -0.04 -0.01 3 6 0.02 -0.13 0.01 0.03 0.01 -0.01 0.00 0.04 -0.01 4 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 -0.03 -0.01 0.02 5 1 0.01 -0.03 -0.03 0.06 -0.01 -0.05 0.02 -0.03 -0.02 6 1 0.01 -0.05 -0.03 0.02 0.00 0.09 0.01 0.06 0.06 7 1 0.00 0.03 -0.03 -0.06 -0.01 0.05 0.02 0.03 -0.02 8 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 0.01 -0.06 0.06 9 6 -0.06 0.00 0.03 -0.05 -0.04 0.01 0.04 0.01 0.02 10 6 -0.06 0.00 0.03 0.05 -0.04 -0.01 0.04 -0.01 0.02 11 1 0.13 -0.14 0.05 -0.16 0.04 -0.08 -0.22 0.08 -0.15 12 1 0.13 0.14 0.05 0.16 0.04 0.08 -0.22 -0.08 -0.15 13 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 -0.23 -0.01 -0.18 14 1 0.04 0.07 0.05 0.07 -0.01 -0.01 -0.23 0.01 -0.18 15 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 0.28 0.07 0.28 16 8 0.21 0.00 -0.12 0.00 -0.11 0.00 -0.08 0.00 -0.19 17 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 0.28 -0.07 0.28 18 6 0.00 -0.05 0.06 -0.13 0.35 0.15 -0.06 0.02 -0.07 19 6 0.00 0.05 0.06 0.13 0.35 -0.15 -0.06 -0.02 -0.07 20 1 0.25 0.22 -0.07 0.01 0.28 0.26 -0.30 0.01 -0.16 21 1 0.25 -0.22 -0.07 -0.01 0.28 -0.26 -0.30 -0.01 -0.16 22 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 -0.09 0.03 -0.05 23 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 -0.09 -0.03 -0.05 19 20 21 A A A Frequencies -- 744.2745 764.9703 827.1879 Red. masses -- 1.1994 7.0366 1.3151 Frc consts -- 0.3915 2.4260 0.5302 IR Inten -- 54.4146 5.6999 9.2252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 0.05 0.04 0.06 2 6 0.00 0.02 0.00 -0.03 0.03 -0.01 -0.01 0.06 -0.03 3 6 0.00 -0.02 0.00 0.03 0.03 0.01 -0.01 -0.06 -0.03 4 6 -0.01 0.01 0.02 0.04 -0.01 0.02 0.05 -0.04 0.06 5 1 0.04 -0.01 -0.03 0.05 0.00 -0.12 -0.24 0.28 0.25 6 1 0.02 0.01 0.07 0.01 -0.02 0.14 -0.15 -0.21 -0.21 7 1 0.04 0.01 -0.03 -0.05 0.00 0.12 -0.24 -0.28 0.25 8 1 0.02 -0.01 0.07 -0.01 -0.02 -0.14 -0.15 0.21 -0.21 9 6 -0.05 -0.01 -0.05 -0.04 -0.03 0.03 0.01 0.00 0.00 10 6 -0.05 0.01 -0.05 0.04 -0.03 -0.03 0.01 0.00 0.00 11 1 0.38 -0.09 0.23 -0.14 0.05 -0.05 -0.02 -0.06 -0.08 12 1 0.38 0.09 0.23 0.14 0.05 0.05 -0.02 0.06 -0.08 13 1 0.37 0.07 0.30 0.06 0.02 0.13 -0.01 -0.07 -0.07 14 1 0.37 -0.07 0.30 -0.06 0.02 -0.13 -0.01 0.07 -0.07 15 6 0.03 0.00 0.03 0.36 0.04 0.26 -0.01 0.00 -0.01 16 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 17 6 0.03 0.00 0.03 -0.36 0.04 -0.27 -0.01 0.00 -0.01 18 6 -0.01 -0.01 -0.02 0.12 0.03 0.18 0.02 -0.02 -0.01 19 6 -0.01 0.01 -0.02 -0.12 0.03 -0.18 0.02 0.02 -0.01 20 1 -0.19 0.01 -0.10 0.30 0.07 0.23 -0.32 0.08 -0.22 21 1 -0.19 -0.01 -0.10 -0.30 0.07 -0.23 -0.32 -0.08 -0.22 22 8 0.00 0.00 -0.01 -0.07 -0.05 -0.07 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.07 -0.05 0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.1809 838.6157 873.7660 Red. masses -- 2.4908 1.6049 1.4845 Frc consts -- 1.0310 0.6650 0.6678 IR Inten -- 0.5351 0.6085 8.0500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.16 0.12 -0.03 -0.03 -0.05 -0.02 -0.03 -0.05 2 6 0.03 0.09 -0.06 -0.02 0.08 -0.01 0.01 -0.02 0.04 3 6 0.03 -0.10 -0.06 0.02 0.08 0.01 0.01 0.02 0.04 4 6 -0.10 -0.16 0.12 0.03 -0.03 0.05 -0.02 0.03 -0.05 5 1 0.19 -0.13 -0.03 0.07 -0.04 -0.15 0.11 -0.18 -0.12 6 1 0.08 0.43 0.31 0.02 -0.02 0.10 0.08 0.10 0.08 7 1 0.19 0.13 -0.04 -0.07 -0.04 0.15 0.11 0.18 -0.12 8 1 0.08 -0.42 0.31 -0.02 -0.03 -0.10 0.08 -0.10 0.08 9 6 0.05 0.01 -0.05 -0.10 -0.04 -0.01 0.02 -0.01 0.04 10 6 0.05 -0.01 -0.05 0.10 -0.04 0.01 0.02 0.01 0.04 11 1 0.02 -0.08 -0.26 -0.50 0.17 -0.27 0.17 -0.01 0.15 12 1 0.00 0.07 -0.27 0.50 0.17 0.26 0.17 0.01 0.16 13 1 0.02 -0.04 -0.11 0.16 0.01 0.20 -0.28 -0.04 -0.19 14 1 0.03 0.04 -0.10 -0.16 0.01 -0.20 -0.28 0.04 -0.19 15 6 -0.02 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.01 -0.02 16 8 0.00 0.00 0.01 0.00 0.04 0.00 -0.05 0.00 0.06 17 6 -0.02 0.00 -0.02 0.04 -0.02 0.00 -0.03 -0.01 -0.02 18 6 0.01 0.00 0.00 -0.04 -0.03 -0.03 0.07 -0.02 -0.04 19 6 0.01 0.00 0.00 0.04 -0.03 0.03 0.07 0.02 -0.04 20 1 -0.04 0.04 -0.04 0.10 -0.08 0.07 -0.35 0.10 -0.30 21 1 -0.04 -0.03 -0.04 -0.10 -0.08 -0.07 -0.35 -0.10 -0.30 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 25 26 27 A A A Frequencies -- 893.1477 897.7673 910.5080 Red. masses -- 3.7172 3.8672 2.6988 Frc consts -- 1.7471 1.8365 1.3182 IR Inten -- 2.8182 102.1572 17.0278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 2 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 3 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 4 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 5 1 0.05 -0.10 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 6 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 7 1 0.05 0.10 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 8 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 9 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 10 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 11 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 12 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 13 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 14 1 -0.12 0.01 -0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 15 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 16 8 0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.17 0.00 17 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 18 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 19 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 20 1 -0.54 0.22 -0.10 0.46 -0.01 0.18 -0.16 0.18 -0.23 21 1 -0.54 -0.22 -0.10 -0.46 -0.01 -0.18 0.16 0.18 0.23 22 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0658 981.1363 985.6682 Red. masses -- 1.4994 1.7818 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9228 8.9333 1.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 2 6 0.01 -0.08 0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 3 6 -0.01 -0.08 -0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 4 6 -0.04 0.02 0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 5 1 -0.04 0.10 0.03 0.04 -0.07 -0.12 -0.01 0.18 -0.03 6 1 0.01 0.11 -0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 7 1 0.04 0.10 -0.03 -0.04 -0.07 0.12 -0.01 -0.18 -0.03 8 1 -0.01 0.11 0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 9 6 0.01 0.03 0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 10 6 -0.01 0.03 -0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 11 1 -0.05 -0.06 -0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 12 1 0.05 -0.06 0.15 0.02 0.09 -0.05 0.52 0.06 0.10 13 1 -0.12 0.11 -0.03 -0.54 -0.12 -0.34 -0.23 -0.11 -0.16 14 1 0.12 0.11 0.03 0.54 -0.12 0.34 -0.23 0.11 -0.16 15 6 -0.03 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 16 8 0.00 -0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 17 6 0.03 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.01 18 6 -0.08 0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 19 6 0.08 0.01 -0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 20 1 0.42 -0.22 0.38 0.05 -0.04 0.04 0.12 -0.17 0.17 21 1 -0.42 -0.22 -0.38 -0.05 -0.04 -0.04 0.12 0.17 0.17 22 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.5615 1026.6428 1054.1578 Red. masses -- 1.6777 2.5313 1.8297 Frc consts -- 1.0356 1.5719 1.1980 IR Inten -- 3.3622 5.1335 5.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.07 0.03 0.14 -0.06 0.15 -0.01 0.01 2 6 -0.04 -0.08 -0.04 0.06 -0.12 0.03 -0.08 0.02 -0.06 3 6 0.04 -0.08 0.04 0.06 0.12 0.03 0.08 0.02 0.06 4 6 0.05 0.03 -0.07 0.03 -0.14 -0.06 -0.15 -0.01 -0.01 5 1 0.04 0.03 -0.03 0.00 0.14 -0.02 -0.22 0.06 0.36 6 1 -0.03 0.02 0.14 0.04 0.31 -0.25 -0.04 -0.12 -0.39 7 1 -0.04 0.03 0.03 0.00 -0.14 -0.02 0.22 0.06 -0.36 8 1 0.03 0.02 -0.14 0.04 -0.31 -0.25 0.04 -0.12 0.39 9 6 0.08 0.06 -0.04 -0.11 -0.09 0.05 -0.02 -0.01 0.05 10 6 -0.08 0.06 0.04 -0.11 0.09 0.05 0.02 -0.01 -0.05 11 1 -0.47 0.01 -0.29 0.03 0.17 -0.33 -0.21 0.07 -0.11 12 1 0.47 0.01 0.29 0.03 -0.17 -0.33 0.21 0.07 0.11 13 1 -0.19 -0.03 -0.29 0.08 -0.04 0.24 -0.05 0.00 0.03 14 1 0.19 -0.03 0.29 0.08 0.04 0.24 0.05 0.00 -0.03 15 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 16 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 18 6 0.03 -0.01 0.00 0.02 0.02 0.01 0.02 0.00 0.03 19 6 -0.03 -0.01 0.00 0.02 -0.02 0.01 -0.02 0.00 -0.03 20 1 -0.08 0.06 -0.10 -0.05 0.17 -0.14 -0.20 0.03 -0.07 21 1 0.08 0.06 0.10 -0.05 -0.17 -0.14 0.20 0.03 0.07 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8551 1074.9411 1114.3535 Red. masses -- 1.2653 2.3385 1.7270 Frc consts -- 0.8517 1.5920 1.2635 IR Inten -- 9.0316 17.8877 0.9172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.03 0.00 0.00 0.02 0.11 -0.05 2 6 -0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.05 0.01 0.06 3 6 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.05 -0.01 0.06 4 6 -0.01 0.02 0.02 -0.03 0.00 0.00 0.02 -0.11 -0.05 5 1 0.01 0.06 -0.03 -0.05 0.02 0.07 0.01 0.27 -0.11 6 1 -0.02 -0.09 0.06 -0.01 -0.04 -0.08 0.01 0.15 -0.12 7 1 0.01 -0.06 -0.03 0.05 0.02 -0.07 0.01 -0.27 -0.11 8 1 -0.02 0.09 0.06 0.01 -0.04 0.08 0.01 -0.15 -0.12 9 6 0.01 0.01 0.01 -0.01 0.00 0.02 0.05 0.10 -0.03 10 6 0.01 -0.01 0.01 0.01 0.00 -0.02 0.05 -0.10 -0.03 11 1 0.13 -0.02 0.03 -0.03 0.01 0.02 -0.08 -0.04 0.35 12 1 0.13 0.02 0.03 0.03 0.01 -0.02 -0.08 0.04 0.35 13 1 -0.04 0.02 -0.03 -0.01 0.02 0.04 -0.14 0.44 0.07 14 1 -0.04 -0.02 -0.03 0.01 0.02 -0.04 -0.14 -0.44 0.07 15 6 0.03 0.01 -0.01 0.10 0.08 -0.13 0.00 0.00 0.00 16 8 -0.03 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 17 6 0.03 -0.01 -0.01 -0.10 0.08 0.13 0.00 0.00 0.00 18 6 -0.02 0.08 0.02 0.07 -0.06 -0.13 0.00 0.00 0.00 19 6 -0.02 -0.08 0.02 -0.07 -0.06 0.13 0.00 0.00 0.00 20 1 0.29 0.56 -0.23 0.60 0.20 -0.14 0.01 0.02 -0.01 21 1 0.29 -0.56 -0.23 -0.60 0.20 0.14 0.01 -0.02 -0.01 22 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4754 1186.6436 1233.3474 Red. masses -- 1.1872 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6785 2.1337 7.9113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 2 6 0.05 -0.03 -0.05 0.02 0.00 -0.01 0.04 -0.01 0.02 3 6 -0.05 -0.03 0.05 0.02 0.00 -0.01 0.04 0.01 0.02 4 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 5 1 0.00 -0.11 0.04 0.02 0.00 -0.04 0.11 0.43 -0.36 6 1 -0.01 -0.05 0.04 -0.05 -0.27 0.19 -0.06 -0.22 0.21 7 1 0.00 -0.11 -0.04 0.02 0.00 -0.04 0.11 -0.43 -0.36 8 1 0.01 -0.05 -0.04 -0.05 0.27 0.19 -0.06 0.22 0.21 9 6 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 -0.02 -0.01 10 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 0.02 -0.01 11 1 -0.28 -0.05 0.47 0.16 0.02 -0.36 -0.12 0.03 0.05 12 1 0.28 -0.05 -0.47 0.16 -0.02 -0.36 -0.12 -0.03 0.05 13 1 -0.17 0.35 0.15 -0.18 0.40 0.16 0.08 -0.19 -0.07 14 1 0.17 0.35 -0.15 -0.18 -0.40 0.16 0.08 0.19 -0.07 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 20 1 -0.02 -0.02 0.01 -0.07 -0.06 0.02 -0.07 -0.04 0.02 21 1 0.02 -0.02 -0.01 -0.07 0.06 0.02 -0.07 0.04 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6267 1288.9929 1317.1740 Red. masses -- 7.3459 1.0896 2.0470 Frc consts -- 6.9547 1.0667 2.0925 IR Inten -- 296.2890 1.8953 7.0168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.05 0.00 0.01 0.01 0.12 -0.08 2 6 -0.04 0.01 0.04 0.02 0.00 0.01 -0.05 -0.02 0.10 3 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 -0.05 0.02 0.10 4 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 0.01 -0.12 -0.08 5 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 -0.05 -0.28 0.19 6 1 -0.01 -0.04 -0.03 -0.07 -0.43 0.15 -0.08 -0.42 0.30 7 1 -0.02 0.27 0.16 -0.04 0.48 0.21 -0.05 0.28 0.19 8 1 -0.01 0.04 -0.03 0.07 -0.43 -0.16 -0.08 0.42 0.30 9 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 0.05 -0.06 -0.05 10 6 0.03 0.02 -0.01 0.00 0.00 0.01 0.05 0.06 -0.05 11 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 0.04 0.01 0.01 12 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 0.04 -0.01 0.01 13 1 -0.03 0.03 -0.02 -0.02 0.04 0.00 0.09 -0.14 -0.09 14 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 0.09 0.14 -0.09 15 6 0.29 0.17 -0.28 0.00 0.00 0.00 -0.02 -0.02 0.04 16 8 -0.18 0.00 0.18 0.00 0.00 0.00 0.01 0.00 -0.02 17 6 0.29 -0.17 -0.28 0.00 0.00 0.00 -0.02 0.02 0.04 18 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 -0.01 -0.03 -0.02 19 6 -0.13 0.08 0.10 0.00 0.00 0.01 -0.01 0.03 -0.02 20 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 0.12 0.08 -0.06 21 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 0.12 -0.08 -0.06 22 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 23 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1342.3236 1369.9642 1405.9602 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3377 1.0244 2.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.08 -0.06 -0.03 -0.05 0.09 2 6 0.01 0.00 0.00 0.02 -0.01 -0.03 0.04 0.04 -0.09 3 6 -0.01 0.00 0.00 -0.02 -0.01 0.03 -0.04 0.04 0.09 4 6 0.00 0.00 0.00 -0.01 0.08 0.06 0.03 -0.05 -0.09 5 1 0.01 0.03 -0.02 -0.04 -0.30 0.18 0.05 0.19 -0.11 6 1 -0.01 -0.04 0.01 -0.06 -0.34 0.23 0.01 0.24 -0.14 7 1 -0.01 0.03 0.02 0.04 -0.30 -0.18 -0.05 0.19 0.11 8 1 0.01 -0.04 -0.01 0.06 -0.34 -0.23 -0.01 0.24 0.14 9 6 0.01 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.06 0.00 10 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 -0.01 -0.06 0.00 11 1 0.00 0.00 0.02 0.16 -0.01 -0.29 0.20 0.05 -0.30 12 1 0.00 0.00 -0.02 -0.16 -0.01 0.29 -0.20 0.05 0.30 13 1 -0.02 0.03 0.00 -0.11 0.24 0.09 -0.20 0.38 0.15 14 1 0.02 0.03 0.00 0.11 0.24 -0.09 0.20 0.38 -0.15 15 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.23 0.58 -0.26 0.00 -0.01 0.00 -0.02 0.00 -0.01 21 1 -0.23 0.58 0.26 0.00 -0.01 0.00 0.02 0.00 0.01 22 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.3055 1479.2857 1523.9887 Red. masses -- 2.9884 1.9503 1.1302 Frc consts -- 3.6020 2.5145 1.5466 IR Inten -- 19.7267 3.0453 8.9315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.04 2 6 0.01 -0.06 -0.07 -0.09 0.01 0.13 -0.02 0.01 0.01 3 6 0.01 0.06 -0.07 -0.09 -0.01 0.13 0.02 0.01 -0.01 4 6 0.01 -0.07 -0.01 0.01 0.04 -0.02 -0.01 -0.04 0.04 5 1 -0.02 -0.23 0.16 0.00 0.12 -0.09 -0.35 0.23 0.23 6 1 -0.06 -0.20 0.13 0.05 0.15 -0.14 0.25 0.22 0.38 7 1 -0.02 0.23 0.16 0.00 -0.12 -0.09 0.35 0.23 -0.23 8 1 -0.06 0.20 0.13 0.05 -0.15 -0.14 -0.25 0.22 -0.38 9 6 -0.03 0.07 0.02 0.03 0.08 -0.04 0.03 -0.02 -0.02 10 6 -0.03 -0.07 0.02 0.03 -0.08 -0.04 -0.03 -0.02 0.02 11 1 -0.03 0.03 0.27 0.30 -0.01 -0.44 -0.02 0.01 0.03 12 1 -0.03 -0.03 0.27 0.30 0.01 -0.44 0.02 0.01 -0.03 13 1 0.07 -0.10 -0.02 0.18 -0.20 -0.16 -0.02 0.09 0.02 14 1 0.07 0.10 -0.02 0.18 0.20 -0.16 0.02 0.09 -0.02 15 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.05 0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 19 6 0.05 -0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 20 1 -0.32 -0.17 0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 21 1 -0.32 0.17 0.22 -0.07 0.03 0.06 0.00 0.00 0.00 22 8 -0.02 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6968 1557.5852 1589.4197 Red. masses -- 1.8618 1.6770 3.1815 Frc consts -- 2.5869 2.3972 4.7354 IR Inten -- 8.6107 0.7796 10.5013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 2 6 0.02 -0.05 -0.02 0.03 -0.05 -0.03 0.13 -0.07 -0.15 3 6 0.02 0.05 -0.02 0.03 0.05 -0.03 -0.13 -0.07 0.15 4 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 5 1 0.31 -0.26 -0.18 -0.32 0.15 0.25 -0.15 0.10 0.11 6 1 -0.23 -0.24 -0.31 0.21 0.13 0.42 0.09 0.04 0.28 7 1 0.31 0.26 -0.18 -0.32 -0.15 0.25 0.15 0.10 -0.11 8 1 -0.23 0.24 -0.31 0.21 -0.13 0.42 -0.09 0.04 -0.28 9 6 -0.04 0.15 0.03 -0.04 0.13 0.03 -0.14 0.11 0.14 10 6 -0.04 -0.15 0.03 -0.04 -0.13 0.03 0.14 0.11 -0.14 11 1 0.06 0.05 -0.02 0.04 0.06 -0.02 0.13 -0.09 -0.23 12 1 0.06 -0.05 -0.02 0.04 -0.06 -0.02 -0.13 -0.09 0.23 13 1 0.12 -0.15 -0.08 0.10 -0.13 -0.06 0.09 -0.42 -0.04 14 1 0.12 0.15 -0.08 0.10 0.13 -0.06 -0.09 -0.42 0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 -0.08 0.01 0.00 -0.07 0.01 -0.01 0.00 0.00 19 6 0.00 0.08 0.01 0.00 0.07 0.01 0.01 0.00 0.00 20 1 0.04 0.03 -0.08 0.02 0.02 -0.06 0.02 0.01 0.00 21 1 0.04 -0.03 -0.08 0.02 -0.02 -0.06 -0.02 0.01 0.00 22 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.8923 1905.2509 3035.2861 Red. masses -- 12.7125 12.5293 1.0748 Frc consts -- 25.5483 26.7967 5.8340 IR Inten -- 555.1518 253.7082 11.6366 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 -0.03 -0.02 -0.04 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 5 1 0.02 0.00 -0.02 0.01 0.02 -0.01 0.48 0.22 0.45 6 1 -0.01 0.02 -0.03 0.01 0.03 -0.02 -0.11 0.04 0.02 7 1 -0.02 0.00 0.02 0.01 -0.02 -0.01 -0.48 0.22 -0.45 8 1 0.01 0.02 0.03 0.01 -0.03 -0.02 0.11 0.04 -0.02 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 12 1 -0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 13 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.23 0.50 0.17 -0.21 0.53 0.15 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 17 6 0.23 0.50 -0.17 -0.21 -0.53 0.15 0.00 0.00 0.00 18 6 -0.03 -0.05 0.03 0.03 0.04 -0.02 0.00 0.00 0.00 19 6 0.03 -0.05 -0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 20 1 0.04 0.11 -0.05 -0.06 -0.12 0.03 0.00 0.00 0.00 21 1 -0.04 0.11 0.05 -0.06 0.12 0.03 0.00 0.00 0.00 22 8 0.13 -0.34 -0.09 0.12 -0.32 -0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 0.09 0.12 0.32 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4445 3102.1835 3115.4603 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1821 6.2503 IR Inten -- 28.7438 3.3899 9.6827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 -0.06 0.02 0.01 -0.06 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 -0.04 0.06 0.02 -0.01 -0.06 -0.02 0.01 5 1 0.47 0.21 0.44 0.06 0.04 0.07 0.11 0.06 0.12 6 1 -0.17 0.06 0.04 0.62 -0.25 -0.21 0.60 -0.25 -0.21 7 1 0.47 -0.21 0.44 -0.06 0.04 -0.07 0.11 -0.06 0.12 8 1 -0.17 -0.06 0.04 -0.61 -0.25 0.21 0.60 0.25 -0.21 9 6 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 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7276 3184.8076 3195.2714 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5730 IR Inten -- 1.0199 7.2294 15.7558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 9 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.01 -0.01 0.02 10 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.01 -0.01 -0.02 11 1 0.03 0.29 0.03 0.06 0.50 0.05 0.08 0.63 0.06 12 1 -0.03 0.29 -0.03 0.06 -0.50 0.05 -0.08 0.63 -0.06 13 1 -0.32 -0.32 0.46 0.24 0.24 -0.35 0.15 0.14 -0.21 14 1 0.32 -0.32 -0.46 0.24 -0.24 -0.35 -0.15 0.14 0.21 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7856 3266.1813 3279.3065 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8491 6.9619 IR Inten -- 13.3743 1.4660 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.48 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.06 -0.48 0.05 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.25 0.25 0.36 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 -0.04 -0.05 -0.02 0.04 0.05 19 6 0.00 0.00 0.00 -0.02 -0.04 0.05 -0.02 -0.04 0.05 20 1 0.00 0.00 0.00 -0.20 0.42 0.53 0.20 -0.42 -0.53 21 1 0.00 0.00 0.00 0.20 0.42 -0.53 0.20 0.42 -0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.146792104.295212731.86026 X 1.00000 0.00000 0.00015 Y 0.00000 1.00000 0.00000 Z -0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19587 0.85765 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.5 (Joules/Mol) 113.76661 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.20 232.50 261.33 (Kelvin) 321.47 342.32 524.02 585.42 596.06 759.61 804.53 852.28 865.24 902.95 1019.67 1054.09 1070.84 1100.62 1190.14 1205.95 1206.58 1257.15 1285.04 1291.69 1310.02 1377.00 1411.63 1418.15 1472.67 1477.11 1516.70 1537.84 1546.60 1603.30 1699.88 1707.31 1774.51 1823.83 1854.57 1895.12 1931.30 1971.07 2022.86 2057.89 2128.36 2192.68 2209.52 2241.01 2286.82 2657.26 2741.23 4367.09 4391.78 4463.34 4482.45 4566.28 4582.22 4597.28 4606.65 4699.30 4718.18 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.844 28.095 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.613 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192120D-66 -66.716428 -153.620253 Total V=0 0.473127D+17 16.674978 38.395555 Vib (Bot) 0.195102D-80 -80.709739 -185.841041 Vib (Bot) 1 0.388519D+01 0.589412 1.357171 Vib (Bot) 2 0.187790D+01 0.273671 0.630152 Vib (Bot) 3 0.150045D+01 0.176221 0.405764 Vib (Bot) 4 0.125046D+01 0.097070 0.223512 Vib (Bot) 5 0.110516D+01 0.043426 0.099991 Vib (Bot) 6 0.884024D+00 -0.053536 -0.123271 Vib (Bot) 7 0.824902D+00 -0.083597 -0.192490 Vib (Bot) 8 0.501838D+00 -0.299437 -0.689479 Vib (Bot) 9 0.435824D+00 -0.360689 -0.830516 Vib (Bot) 10 0.425681D+00 -0.370916 -0.854065 Vib (Bot) 11 0.303496D+00 -0.517847 -1.192387 Vib (Bot) 12 0.278173D+00 -0.555686 -1.279514 Vib (Bot) 13 0.254051D+00 -0.595079 -1.370219 Vib (Bot) 14 0.247945D+00 -0.605644 -1.394547 Vib (V=0) 0.480471D+03 2.681667 6.174767 Vib (V=0) 1 0.441723D+01 0.645150 1.485513 Vib (V=0) 2 0.244332D+01 0.387980 0.893358 Vib (V=0) 3 0.208156D+01 0.318390 0.733120 Vib (V=0) 4 0.184672D+01 0.266401 0.613410 Vib (V=0) 5 0.171300D+01 0.233759 0.538249 Vib (V=0) 6 0.151563D+01 0.180592 0.415829 Vib (V=0) 7 0.146461D+01 0.165721 0.381586 Vib (V=0) 8 0.120841D+01 0.082213 0.189303 Vib (V=0) 9 0.116328D+01 0.065685 0.151245 Vib (V=0) 10 0.115666D+01 0.063206 0.145538 Vib (V=0) 11 0.108490D+01 0.035390 0.081489 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025650 0.059062 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105437D+07 6.022995 13.868458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000477 -0.000000404 0.000000969 2 6 -0.000006091 0.000002172 0.000003440 3 6 -0.000006183 0.000000427 0.000003692 4 6 -0.000000033 -0.000000172 -0.000000958 5 1 -0.000002657 -0.000000812 0.000000522 6 1 -0.000004268 0.000003424 -0.000002027 7 1 -0.000001738 0.000001190 0.000001079 8 1 -0.000003178 -0.000003366 -0.000003756 9 6 -0.000002867 0.000006350 -0.000006411 10 6 -0.000003579 -0.000008669 -0.000005417 11 1 0.000005462 0.000001375 -0.000000727 12 1 0.000004834 -0.000001197 -0.000001527 13 1 -0.000001949 -0.000001621 -0.000000721 14 1 -0.000002025 0.000001547 -0.000000895 15 6 -0.000008535 -0.000012301 0.000005290 16 8 0.000014929 0.000000159 -0.000008646 17 6 -0.000007258 0.000012349 0.000004539 18 6 0.000008862 0.000008085 -0.000000135 19 6 0.000007406 -0.000008126 -0.000001607 20 1 0.000004573 -0.000004771 -0.000001959 21 1 0.000007260 0.000004588 -0.000003118 22 8 -0.000001157 0.000005758 0.000009075 23 8 -0.000001330 -0.000005982 0.000009296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014929 RMS 0.000005229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008624 RMS 0.000002925 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02284 0.02597 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09445 0.10768 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23429 Eigenvalues --- 0.24004 0.25083 0.25556 0.26361 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34288 0.34508 0.35676 0.35822 0.35945 Eigenvalues --- 0.35995 0.37651 0.37710 0.40604 0.41701 Eigenvalues --- 0.44486 0.90754 0.91720 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D83 D43 1 0.56495 0.56490 0.14569 -0.14567 0.13616 D19 D1 D34 D44 D20 1 -0.13616 0.12923 -0.12922 0.12453 -0.12453 Angle between quadratic step and forces= 59.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013684 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R2 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R3 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R4 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R5 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R6 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R7 4.32863 0.00001 0.00000 -0.00008 -0.00008 4.32855 R8 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R9 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R10 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R11 4.32849 0.00001 0.00000 0.00007 0.00007 4.32856 R12 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R13 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R14 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R15 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R16 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R17 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R18 2.79569 0.00000 0.00000 0.00001 0.00001 2.79571 R19 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R20 2.64593 0.00000 0.00000 0.00001 0.00001 2.64595 R21 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R22 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R23 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R24 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R25 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A2 1.85772 0.00000 0.00000 0.00001 0.00001 1.85773 A3 1.93409 0.00000 0.00000 -0.00001 -0.00001 1.93408 A4 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A5 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A6 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A7 2.08273 0.00000 0.00000 -0.00004 -0.00004 2.08270 A8 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A9 1.73073 -0.00001 0.00000 -0.00001 -0.00001 1.73072 A10 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A11 1.65425 0.00001 0.00000 0.00013 0.00013 1.65437 A12 1.71676 0.00000 0.00000 -0.00007 -0.00007 1.71669 A13 2.08269 0.00000 0.00000 0.00000 0.00000 2.08270 A14 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A15 1.73080 -0.00001 0.00000 -0.00008 -0.00008 1.73072 A16 2.08813 0.00000 0.00000 0.00004 0.00004 2.08817 A17 1.65428 0.00001 0.00000 0.00009 0.00009 1.65437 A18 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A19 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A20 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A21 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A22 1.85770 0.00000 0.00000 0.00004 0.00004 1.85773 A23 1.93411 0.00000 0.00000 -0.00003 -0.00003 1.93408 A24 1.83988 0.00000 0.00000 0.00000 0.00000 1.83987 A25 2.06955 0.00000 0.00000 -0.00002 -0.00002 2.06954 A26 2.09748 0.00000 0.00000 0.00002 0.00002 2.09749 A27 2.08822 0.00000 0.00000 0.00003 0.00003 2.08825 A28 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A29 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A30 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A31 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A32 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A33 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A34 1.89914 0.00000 0.00000 0.00005 0.00005 1.89919 A35 1.88594 0.00000 0.00000 -0.00001 -0.00001 1.88594 A36 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A37 2.27660 0.00001 0.00000 0.00004 0.00004 2.27664 A38 1.73306 0.00000 0.00000 -0.00003 -0.00003 1.73302 A39 1.86690 0.00000 0.00000 -0.00003 -0.00003 1.86687 A40 1.58848 0.00000 0.00000 0.00007 0.00007 1.58856 A41 1.87251 0.00000 0.00000 0.00002 0.00002 1.87252 A42 2.08126 0.00000 0.00000 0.00003 0.00003 2.08129 A43 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20583 A44 1.73302 0.00000 0.00000 0.00000 0.00000 1.73302 A45 1.86686 0.00000 0.00000 0.00001 0.00001 1.86687 A46 1.58846 0.00000 0.00000 0.00010 0.00010 1.58856 A47 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A48 2.08128 0.00000 0.00000 0.00001 0.00001 2.08129 A49 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 D1 -0.58772 0.00000 0.00000 -0.00020 -0.00020 -0.58792 D2 2.98808 0.00000 0.00000 -0.00015 -0.00015 2.98793 D3 1.17168 0.00000 0.00000 -0.00007 -0.00007 1.17161 D4 1.50285 0.00000 0.00000 -0.00017 -0.00017 1.50268 D5 -1.20454 0.00000 0.00000 -0.00012 -0.00012 -1.20466 D6 -3.02094 0.00000 0.00000 -0.00004 -0.00004 -3.02097 D7 -2.78853 0.00000 0.00000 -0.00015 -0.00015 -2.78868 D8 0.78727 0.00000 0.00000 -0.00011 -0.00011 0.78717 D9 -1.02913 0.00001 0.00000 -0.00002 -0.00002 -1.02915 D10 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00001 D11 2.06223 0.00000 0.00000 0.00024 0.00024 2.06246 D12 -2.19283 0.00000 0.00000 0.00024 0.00024 -2.19259 D13 -2.06261 0.00000 0.00000 0.00016 0.00016 -2.06245 D14 -0.00020 0.00000 0.00000 0.00021 0.00021 0.00001 D15 2.02793 0.00000 0.00000 0.00021 0.00021 2.02814 D16 2.19246 0.00000 0.00000 0.00014 0.00014 2.19260 D17 -2.02832 0.00000 0.00000 0.00020 0.00020 -2.02812 D18 -0.00019 0.00000 0.00000 0.00020 0.00020 0.00001 D19 0.62111 0.00000 0.00000 0.00008 0.00008 0.62120 D20 -2.77301 0.00000 0.00000 0.00019 0.00019 -2.77282 D21 -2.97011 0.00000 0.00000 0.00003 0.00003 -2.97008 D22 -0.08105 0.00000 0.00000 0.00013 0.00013 -0.08092 D23 -1.18208 0.00000 0.00000 0.00003 0.00003 -1.18205 D24 1.70698 0.00000 0.00000 0.00013 0.00013 1.70712 D25 0.85188 0.00000 0.00000 -0.00007 -0.00007 0.85181 D26 -1.09227 0.00000 0.00000 -0.00008 -0.00008 -1.09235 D27 2.94405 0.00000 0.00000 -0.00005 -0.00005 2.94400 D28 2.95952 0.00000 0.00000 -0.00008 -0.00008 2.95944 D29 1.01537 0.00000 0.00000 -0.00009 -0.00009 1.01528 D30 -1.23150 0.00000 0.00000 -0.00006 -0.00006 -1.23155 D31 -1.21311 0.00000 0.00000 -0.00004 -0.00004 -1.21315 D32 3.12593 0.00000 0.00000 -0.00004 -0.00004 3.12588 D33 0.87906 0.00000 0.00000 -0.00001 -0.00001 0.87905 D34 0.58799 0.00000 0.00000 -0.00008 -0.00008 0.58791 D35 -1.50256 0.00000 0.00000 -0.00012 -0.00012 -1.50269 D36 2.78880 0.00000 0.00000 -0.00012 -0.00012 2.78867 D37 -2.98791 0.00000 0.00000 -0.00002 -0.00002 -2.98793 D38 1.20472 0.00000 0.00000 -0.00007 -0.00007 1.20465 D39 -0.78710 0.00000 0.00000 -0.00007 -0.00007 -0.78717 D40 -1.17148 0.00000 0.00000 -0.00014 -0.00014 -1.17162 D41 3.02115 0.00000 0.00000 -0.00018 -0.00018 3.02097 D42 1.02932 -0.00001 0.00000 -0.00019 -0.00019 1.02914 D43 -0.62115 0.00000 0.00000 -0.00004 -0.00004 -0.62120 D44 2.77295 0.00000 0.00000 -0.00013 -0.00013 2.77282 D45 2.97017 0.00000 0.00000 -0.00009 -0.00009 2.97008 D46 0.08109 0.00000 0.00000 -0.00017 -0.00017 0.08092 D47 1.18213 0.00000 0.00000 -0.00008 -0.00008 1.18205 D48 -1.70695 0.00000 0.00000 -0.00017 -0.00017 -1.70712 D49 -0.85179 0.00000 0.00000 -0.00001 -0.00001 -0.85180 D50 1.09237 0.00000 0.00000 -0.00002 -0.00002 1.09236 D51 -2.94394 0.00000 0.00000 -0.00006 -0.00006 -2.94400 D52 -2.95941 0.00000 0.00000 -0.00002 -0.00002 -2.95943 D53 -1.01525 0.00000 0.00000 -0.00003 -0.00003 -1.01527 D54 1.23163 0.00000 0.00000 -0.00007 -0.00007 1.23156 D55 1.21322 0.00000 0.00000 -0.00007 -0.00007 1.21315 D56 -3.12580 0.00000 0.00000 -0.00007 -0.00007 -3.12588 D57 -0.87893 0.00000 0.00000 -0.00012 -0.00012 -0.87904 D58 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D59 2.89042 0.00000 0.00000 0.00012 0.00012 2.89054 D60 -2.89046 0.00000 0.00000 -0.00007 -0.00007 -2.89053 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -0.12275 0.00001 0.00000 0.00042 0.00042 -0.12233 D63 3.03807 0.00000 0.00000 0.00045 0.00045 3.03852 D64 -1.86495 0.00000 0.00000 -0.00029 -0.00029 -1.86523 D65 0.07472 0.00000 0.00000 -0.00027 -0.00027 0.07445 D66 2.73504 0.00000 0.00000 -0.00040 -0.00040 2.73464 D67 1.25510 0.00000 0.00000 -0.00031 -0.00031 1.25479 D68 -3.08842 0.00000 0.00000 -0.00030 -0.00030 -3.08872 D69 -0.42810 0.00000 0.00000 -0.00043 -0.00043 -0.42852 D70 0.12273 -0.00001 0.00000 -0.00041 -0.00041 0.12233 D71 -3.03807 0.00000 0.00000 -0.00044 -0.00044 -3.03852 D72 1.86504 0.00000 0.00000 0.00019 0.00019 1.86523 D73 -0.07468 0.00000 0.00000 0.00023 0.00023 -0.07445 D74 -2.73491 0.00000 0.00000 0.00027 0.00027 -2.73464 D75 -1.25503 0.00000 0.00000 0.00024 0.00024 -1.25479 D76 3.08844 0.00000 0.00000 0.00028 0.00028 3.08872 D77 0.42821 0.00000 0.00000 0.00031 0.00031 0.42852 D78 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D79 -1.84611 0.00000 0.00000 0.00006 0.00006 -1.84605 D80 1.82106 0.00000 0.00000 0.00017 0.00017 1.82124 D81 1.84602 0.00000 0.00000 0.00003 0.00003 1.84605 D82 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D83 -2.61603 0.00000 0.00000 0.00013 0.00013 -2.61590 D84 -1.82127 0.00000 0.00000 0.00003 0.00003 -1.82124 D85 2.61588 0.00000 0.00000 0.00002 0.00002 2.61590 D86 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.582541D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5584 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3914 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,19) 2.2906 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,10) 1.3914 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R11 R(3,18) 2.2905 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0979 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0935 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4035 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0877 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4002 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4794 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2021 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4002 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R22 R(17,23) 1.2021 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3979 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0801 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8484 -DE/DX = 0.0 ! ! A2 A(2,1,5) 106.4394 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.8153 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2149 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.6851 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.4162 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.3318 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.1117 -DE/DX = 0.0 ! ! A9 A(1,2,19) 99.1635 -DE/DX = 0.0 ! ! A10 A(9,2,12) 119.6417 -DE/DX = 0.0 ! ! A11 A(9,2,19) 94.7814 -DE/DX = 0.0 ! ! A12 A(12,2,19) 98.3633 -DE/DX = 0.0 ! ! A13 A(4,3,10) 119.3295 -DE/DX = 0.0 ! ! A14 A(4,3,11) 116.1122 -DE/DX = 0.0 ! ! A15 A(4,3,18) 99.1673 -DE/DX = 0.0 ! ! A16 A(10,3,11) 119.6412 -DE/DX = 0.0 ! ! A17 A(10,3,18) 94.7833 -DE/DX = 0.0 ! ! A18 A(11,3,18) 98.3628 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8482 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.2149 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.6848 -DE/DX = 0.0 ! ! A22 A(3,4,7) 106.4382 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.8161 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.4172 -DE/DX = 0.0 ! ! A25 A(2,9,10) 118.5768 -DE/DX = 0.0 ! ! A26 A(2,9,13) 120.1765 -DE/DX = 0.0 ! ! A27 A(10,9,13) 119.6464 -DE/DX = 0.0 ! ! A28 A(3,10,9) 118.5762 -DE/DX = 0.0 ! ! A29 A(3,10,14) 120.1771 -DE/DX = 0.0 ! ! A30 A(9,10,14) 119.6466 -DE/DX = 0.0 ! ! A31 A(16,15,19) 108.0564 -DE/DX = 0.0 ! ! A32 A(16,15,22) 121.492 -DE/DX = 0.0 ! ! A33 A(19,15,22) 130.4403 -DE/DX = 0.0 ! ! A34 A(15,16,17) 108.8127 -DE/DX = 0.0 ! ! A35 A(16,17,18) 108.0566 -DE/DX = 0.0 ! ! A36 A(16,17,23) 121.4924 -DE/DX = 0.0 ! ! A37 A(18,17,23) 130.4397 -DE/DX = 0.0 ! ! A38 A(3,18,17) 99.2968 -DE/DX = 0.0 ! ! A39 A(3,18,19) 106.9654 -DE/DX = 0.0 ! ! A40 A(3,18,20) 91.0133 -DE/DX = 0.0 ! ! A41 A(17,18,19) 107.2868 -DE/DX = 0.0 ! ! A42 A(17,18,20) 119.2472 -DE/DX = 0.0 ! ! A43 A(19,18,20) 126.3883 -DE/DX = 0.0 ! ! A44 A(2,19,15) 99.2949 -DE/DX = 0.0 ! ! A45 A(2,19,18) 106.9631 -DE/DX = 0.0 ! ! A46 A(2,19,21) 91.0122 -DE/DX = 0.0 ! ! A47 A(15,19,18) 107.2876 -DE/DX = 0.0 ! ! A48 A(15,19,21) 119.2488 -DE/DX = 0.0 ! ! A49 A(18,19,21) 126.3887 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -33.674 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 171.2044 -DE/DX = 0.0 ! ! D3 D(4,1,2,19) 67.1323 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 86.1068 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -69.0148 -DE/DX = 0.0 ! ! D6 D(5,1,2,19) -173.0869 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -159.7709 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 45.1075 -DE/DX = 0.0 ! ! D9 D(6,1,2,19) -58.9646 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0101 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 118.1569 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -125.6397 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -118.1788 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0117 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.1916 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 125.6188 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.2141 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0108 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 35.5872 -DE/DX = 0.0 ! ! D20 D(1,2,9,13) -158.8819 -DE/DX = 0.0 ! ! D21 D(12,2,9,10) -170.1748 -DE/DX = 0.0 ! ! D22 D(12,2,9,13) -4.6439 -DE/DX = 0.0 ! ! D23 D(19,2,9,10) -67.728 -DE/DX = 0.0 ! ! D24 D(19,2,9,13) 97.8028 -DE/DX = 0.0 ! ! D25 D(1,2,19,15) 48.809 -DE/DX = 0.0 ! ! D26 D(1,2,19,18) -62.5826 -DE/DX = 0.0 ! ! D27 D(1,2,19,21) 168.6815 -DE/DX = 0.0 ! ! D28 D(9,2,19,15) 169.5678 -DE/DX = 0.0 ! ! D29 D(9,2,19,18) 58.1762 -DE/DX = 0.0 ! ! D30 D(9,2,19,21) -70.5597 -DE/DX = 0.0 ! ! D31 D(12,2,19,15) -69.506 -DE/DX = 0.0 ! ! D32 D(12,2,19,18) 179.1024 -DE/DX = 0.0 ! ! D33 D(12,2,19,21) 50.3665 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 33.6893 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -86.0906 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) 159.7862 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -171.1947 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 69.0254 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -45.0978 -DE/DX = 0.0 ! ! D40 D(18,3,4,1) -67.121 -DE/DX = 0.0 ! ! D41 D(18,3,4,7) 173.0992 -DE/DX = 0.0 ! ! D42 D(18,3,4,8) 58.9759 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -35.5895 -DE/DX = 0.0 ! ! D44 D(4,3,10,14) 158.8785 -DE/DX = 0.0 ! ! D45 D(11,3,10,9) 170.1781 -DE/DX = 0.0 ! ! D46 D(11,3,10,14) 4.6461 -DE/DX = 0.0 ! ! D47 D(18,3,10,9) 67.7309 -DE/DX = 0.0 ! ! D48 D(18,3,10,14) -97.8011 -DE/DX = 0.0 ! ! D49 D(4,3,18,17) -48.8038 -DE/DX = 0.0 ! ! D50 D(4,3,18,19) 62.5884 -DE/DX = 0.0 ! ! D51 D(4,3,18,20) -168.6752 -DE/DX = 0.0 ! ! D52 D(10,3,18,17) -169.5614 -DE/DX = 0.0 ! ! D53 D(10,3,18,19) -58.1693 -DE/DX = 0.0 ! ! D54 D(10,3,18,20) 70.5672 -DE/DX = 0.0 ! ! D55 D(11,3,18,17) 69.5126 -DE/DX = 0.0 ! ! D56 D(11,3,18,19) -179.0953 -DE/DX = 0.0 ! ! D57 D(11,3,18,20) -50.3588 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) -0.0019 -DE/DX = 0.0 ! ! D59 D(2,9,10,14) 165.6086 -DE/DX = 0.0 ! ! D60 D(13,9,10,3) -165.6113 -DE/DX = 0.0 ! ! D61 D(13,9,10,14) -0.0007 -DE/DX = 0.0 ! ! D62 D(19,15,16,17) -7.0329 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) 174.0688 -DE/DX = 0.0 ! ! D64 D(16,15,19,2) -106.8535 -DE/DX = 0.0 ! ! D65 D(16,15,19,18) 4.2811 -DE/DX = 0.0 ! ! D66 D(16,15,19,21) 156.7062 -DE/DX = 0.0 ! ! D67 D(22,15,19,2) 71.9121 -DE/DX = 0.0 ! ! D68 D(22,15,19,18) -176.9532 -DE/DX = 0.0 ! ! D69 D(22,15,19,21) -24.5282 -DE/DX = 0.0 ! ! D70 D(15,16,17,18) 7.0321 -DE/DX = 0.0 ! ! D71 D(15,16,17,23) -174.0688 -DE/DX = 0.0 ! ! D72 D(16,17,18,3) 106.8588 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) -4.2789 -DE/DX = 0.0 ! ! D74 D(16,17,18,20) -156.6988 -DE/DX = 0.0 ! ! D75 D(23,17,18,3) -71.9077 -DE/DX = 0.0 ! ! D76 D(23,17,18,19) 176.9546 -DE/DX = 0.0 ! ! D77 D(23,17,18,20) 24.5347 -DE/DX = 0.0 ! ! D78 D(3,18,19,2) -0.0041 -DE/DX = 0.0 ! ! D79 D(3,18,19,15) -105.7746 -DE/DX = 0.0 ! ! D80 D(3,18,19,21) 104.3393 -DE/DX = 0.0 ! ! D81 D(17,18,19,2) 105.7691 -DE/DX = 0.0 ! ! D82 D(17,18,19,15) -0.0013 -DE/DX = 0.0 ! ! D83 D(17,18,19,21) -149.8874 -DE/DX = 0.0 ! ! D84 D(20,18,19,2) -104.3508 -DE/DX = 0.0 ! ! D85 D(20,18,19,15) 149.8787 -DE/DX = 0.0 ! ! 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00000598,-0.00000930|||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 15 minutes 47.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 14:24:00 2014.