Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5288. 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 14-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\EXO\exo ts dft pop=ful l gfprint.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity pop=full gfpri nt ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.46366 -1.1573 0.50719 C 2.53477 -0.70511 -0.2897 C 2.53441 0.70591 -0.28981 C 1.46295 1.15768 0.50697 H 0.00317 -0.00016 1.73275 H 1.22764 -2.18376 0.73782 H 3.18581 -1.3293 -0.87738 H 3.18516 1.33037 -0.87753 H 1.22681 2.18408 0.73786 C 1.0504 0.00012 1.40145 C -0.05558 -0.6982 -0.9283 C -0.05569 0.69833 -0.9281 C -1.137 1.46519 -0.25388 C -2.23136 0.66618 0.39329 C -2.23107 -0.66698 0.39327 C -1.1364 -1.46551 -0.254 H 0.46432 -1.24626 -1.71867 H 0.46386 1.24665 -1.71857 H -3.02146 1.26419 0.85438 H -3.02091 -1.26535 0.85436 O -1.16088 2.67891 -0.22552 O -1.15979 -2.67925 -0.22564 H 1.65651 0.0004 2.33389 Add virtual bond connecting atoms C11 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.04D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4095 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0782 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5199 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.14 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.411 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0765 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4096 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0765 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0782 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.5199 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.1393 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0984 calculate D2E/DX2 analytically ! ! R13 R(10,23) 1.1121 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3965 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.4871 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0933 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4872 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0934 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5016 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.2143 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3332 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.5016 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.2143 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 126.3481 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 107.1548 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 95.2449 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 122.6564 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 101.0877 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 92.1933 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.7028 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 125.6053 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 125.4469 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.7017 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 125.4489 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 125.6044 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 126.3416 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.1506 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 95.2556 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 122.6502 calculate D2E/DX2 analytically ! ! A17 A(9,4,12) 101.1032 calculate D2E/DX2 analytically ! ! A18 A(10,4,12) 92.2104 calculate D2E/DX2 analytically ! ! A19 A(1,10,4) 99.201 calculate D2E/DX2 analytically ! ! A20 A(1,10,5) 115.8811 calculate D2E/DX2 analytically ! ! A21 A(1,10,23) 110.2004 calculate D2E/DX2 analytically ! ! A22 A(4,10,5) 115.8799 calculate D2E/DX2 analytically ! ! A23 A(4,10,23) 110.2 calculate D2E/DX2 analytically ! ! A24 A(5,10,23) 105.4699 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 102.3855 calculate D2E/DX2 analytically ! ! A26 A(1,11,16) 95.8031 calculate D2E/DX2 analytically ! ! A27 A(1,11,17) 92.2803 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 121.0536 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.0944 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 114.5027 calculate D2E/DX2 analytically ! ! A31 A(4,12,11) 102.4016 calculate D2E/DX2 analytically ! ! A32 A(4,12,13) 95.8143 calculate D2E/DX2 analytically ! ! A33 A(4,12,18) 92.2912 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 121.0473 calculate D2E/DX2 analytically ! ! A35 A(11,12,18) 120.0894 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 114.4981 calculate D2E/DX2 analytically ! ! A37 A(12,13,14) 116.8007 calculate D2E/DX2 analytically ! ! A38 A(12,13,21) 122.7017 calculate D2E/DX2 analytically ! ! A39 A(14,13,21) 120.4945 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 122.1363 calculate D2E/DX2 analytically ! ! A41 A(13,14,19) 114.6787 calculate D2E/DX2 analytically ! ! A42 A(15,14,19) 123.1843 calculate D2E/DX2 analytically ! ! A43 A(14,15,16) 122.1361 calculate D2E/DX2 analytically ! ! A44 A(14,15,20) 123.1844 calculate D2E/DX2 analytically ! ! A45 A(16,15,20) 114.6787 calculate D2E/DX2 analytically ! ! A46 A(11,16,15) 116.7999 calculate D2E/DX2 analytically ! ! A47 A(11,16,22) 122.7053 calculate D2E/DX2 analytically ! ! A48 A(15,16,22) 120.4917 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -177.0993 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 8.348 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -18.9284 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) 166.5189 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 75.0028 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,7) -99.5499 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,4) 28.3038 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,5) 153.058 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,23) -87.3114 calculate D2E/DX2 analytically ! ! D10 D(6,1,10,4) -172.534 calculate D2E/DX2 analytically ! ! D11 D(6,1,10,5) -47.7797 calculate D2E/DX2 analytically ! ! D12 D(6,1,10,23) 71.8509 calculate D2E/DX2 analytically ! ! D13 D(11,1,10,4) -67.871 calculate D2E/DX2 analytically ! ! D14 D(11,1,10,5) 56.8832 calculate D2E/DX2 analytically ! ! D15 D(11,1,10,23) 176.5138 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) -69.522 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,16) 166.8933 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,17) 51.9798 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,12) 161.8331 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,16) 38.2484 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,17) -76.6651 calculate D2E/DX2 analytically ! ! D22 D(10,1,11,12) 37.9313 calculate D2E/DX2 analytically ! ! D23 D(10,1,11,16) -85.6534 calculate D2E/DX2 analytically ! ! D24 D(10,1,11,17) 159.4331 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0047 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,8) -174.5675 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 174.5588 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,8) -0.004 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,9) 177.0586 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 18.935 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,12) -75.0171 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,9) -8.3892 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,10) -166.5129 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,12) 99.5351 calculate D2E/DX2 analytically ! ! D35 D(3,4,10,1) -28.3055 calculate D2E/DX2 analytically ! ! D36 D(3,4,10,5) -153.0605 calculate D2E/DX2 analytically ! ! D37 D(3,4,10,23) 87.31 calculate D2E/DX2 analytically ! ! D38 D(9,4,10,1) 172.5775 calculate D2E/DX2 analytically ! ! D39 D(9,4,10,5) 47.8225 calculate D2E/DX2 analytically ! ! D40 D(9,4,10,23) -71.8071 calculate D2E/DX2 analytically ! ! D41 D(12,4,10,1) 67.8856 calculate D2E/DX2 analytically ! ! D42 D(12,4,10,5) -56.8694 calculate D2E/DX2 analytically ! ! D43 D(12,4,10,23) -176.499 calculate D2E/DX2 analytically ! ! D44 D(3,4,12,11) 69.5185 calculate D2E/DX2 analytically ! ! D45 D(3,4,12,13) -166.8954 calculate D2E/DX2 analytically ! ! D46 D(3,4,12,18) -51.9841 calculate D2E/DX2 analytically ! ! D47 D(9,4,12,11) -161.8358 calculate D2E/DX2 analytically ! ! D48 D(9,4,12,13) -38.2497 calculate D2E/DX2 analytically ! ! D49 D(9,4,12,18) 76.6616 calculate D2E/DX2 analytically ! ! D50 D(10,4,12,11) -37.9331 calculate D2E/DX2 analytically ! ! D51 D(10,4,12,13) 85.653 calculate D2E/DX2 analytically ! ! D52 D(10,4,12,18) -159.4357 calculate D2E/DX2 analytically ! ! D53 D(1,11,12,4) 0.0012 calculate D2E/DX2 analytically ! ! D54 D(1,11,12,13) -104.6801 calculate D2E/DX2 analytically ! ! D55 D(1,11,12,18) 100.0637 calculate D2E/DX2 analytically ! ! D56 D(16,11,12,4) 104.6601 calculate D2E/DX2 analytically ! ! D57 D(16,11,12,13) -0.0212 calculate D2E/DX2 analytically ! ! D58 D(16,11,12,18) -155.2774 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,4) -100.0397 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,13) 155.279 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,18) 0.0228 calculate D2E/DX2 analytically ! ! D62 D(1,11,16,15) 109.5316 calculate D2E/DX2 analytically ! ! D63 D(1,11,16,22) -71.1081 calculate D2E/DX2 analytically ! ! D64 D(12,11,16,15) 1.3003 calculate D2E/DX2 analytically ! ! D65 D(12,11,16,22) -179.3395 calculate D2E/DX2 analytically ! ! D66 D(17,11,16,15) -155.2891 calculate D2E/DX2 analytically ! ! D67 D(17,11,16,22) 24.0712 calculate D2E/DX2 analytically ! ! D68 D(4,12,13,14) -109.5272 calculate D2E/DX2 analytically ! ! D69 D(4,12,13,21) 71.1088 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,14) -1.2708 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,21) 179.3652 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 155.2768 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,21) -24.0872 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,15) 1.2985 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,19) -178.4028 calculate D2E/DX2 analytically ! ! D76 D(21,13,14,15) -179.3226 calculate D2E/DX2 analytically ! ! D77 D(21,13,14,19) 0.9761 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,16) -0.0038 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,20) -179.6766 calculate D2E/DX2 analytically ! ! D80 D(19,14,15,16) 179.6719 calculate D2E/DX2 analytically ! ! D81 D(19,14,15,20) -0.0009 calculate D2E/DX2 analytically ! ! D82 D(14,15,16,11) -1.3027 calculate D2E/DX2 analytically ! ! D83 D(14,15,16,22) 179.322 calculate D2E/DX2 analytically ! ! D84 D(20,15,16,11) 178.396 calculate D2E/DX2 analytically ! ! D85 D(20,15,16,22) -0.9793 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 1.463661 -1.157297 0.507194 2 6 0 2.534768 -0.705105 -0.289697 3 6 0 2.534407 0.705912 -0.289808 4 6 0 1.462945 1.157676 0.506967 5 1 0 0.003171 -0.000162 1.732745 6 1 0 1.227635 -2.183763 0.737816 7 1 0 3.185813 -1.329297 -0.877379 8 1 0 3.185155 1.330372 -0.877526 9 1 0 1.226809 2.184079 0.737858 10 6 0 1.050396 0.000124 1.401448 11 6 0 -0.055584 -0.698197 -0.928303 12 6 0 -0.055689 0.698332 -0.928095 13 6 0 -1.137000 1.465185 -0.253875 14 6 0 -2.231361 0.666176 0.393291 15 6 0 -2.231074 -0.666981 0.393273 16 6 0 -1.136395 -1.465509 -0.253996 17 1 0 0.464323 -1.246263 -1.718674 18 1 0 0.463862 1.246645 -1.718572 19 1 0 -3.021458 1.264193 0.854378 20 1 0 -3.020905 -1.265352 0.854356 21 8 0 -1.160879 2.678905 -0.225523 22 8 0 -1.159791 -2.679250 -0.225637 23 1 0 1.656508 0.000401 2.333888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409533 0.000000 3 C 2.291998 1.411017 0.000000 4 C 2.314973 2.292036 1.409600 0.000000 5 H 2.230239 3.316052 3.316085 2.230260 0.000000 6 H 1.078206 2.225041 3.333750 3.357659 2.693939 7 H 2.216401 1.076497 2.216223 3.327119 4.325339 8 H 3.327084 2.216238 1.076492 2.216450 4.325374 9 H 3.357692 3.333768 2.225059 1.078227 2.694067 10 C 1.519902 2.358109 2.358129 1.519941 1.098380 11 C 2.139984 2.667918 3.014507 2.794673 2.751705 12 C 2.794967 3.014574 2.667595 2.139310 2.751623 13 C 3.770952 4.265363 3.749269 2.726382 2.719171 14 C 4.122040 5.006283 4.814639 3.728591 2.689103 15 C 3.728868 4.814681 5.006121 4.121659 2.688993 16 C 2.726664 3.749257 4.265107 3.770508 2.719006 17 H 2.441532 2.573241 3.184006 3.424857 3.698340 18 H 3.425284 3.184284 2.573114 2.441128 3.698426 19 H 5.108859 6.004889 5.699866 4.499101 3.393892 20 H 4.499281 5.699845 6.004705 5.108488 3.393716 21 O 4.705479 5.011332 4.189507 3.120117 3.516707 22 O 3.120238 4.189405 5.011042 4.705046 3.516426 23 H 2.171236 2.855219 2.855212 2.171265 1.759232 6 7 8 9 10 6 H 0.000000 7 H 2.678326 0.000000 8 H 4.334785 2.659669 0.000000 9 H 4.367842 4.334801 2.678320 0.000000 10 C 2.289363 3.394174 3.394183 2.289352 0.000000 11 C 2.574783 3.302656 3.823619 3.567652 2.671813 12 C 3.567724 3.823766 3.302287 2.574421 2.671645 13 C 4.459795 5.185036 4.368997 2.662318 3.109855 14 C 4.495053 5.911200 5.603104 3.792321 3.497132 15 C 3.792361 5.603203 5.910997 4.494912 3.497069 16 C 2.662371 4.369055 5.184741 4.459596 3.109764 17 H 2.737863 2.849768 3.840508 4.287561 3.410590 18 H 4.287761 3.840846 2.849527 2.737685 3.410625 19 H 5.473279 6.946610 6.444061 4.348280 4.298506 20 H 4.348236 6.444094 6.946393 5.473136 4.298399 21 O 5.502596 5.948473 4.596919 2.621833 3.835706 22 O 2.621746 4.596892 5.948158 5.502377 3.835541 23 H 2.738969 3.797250 3.797205 2.738686 1.112122 11 12 13 14 15 11 C 0.000000 12 C 1.396529 0.000000 13 C 2.510883 1.487236 0.000000 14 C 2.888275 2.545711 1.501621 0.000000 15 C 2.545642 2.888320 2.482324 1.333157 0.000000 16 C 1.487148 2.510885 2.930694 2.482340 1.501641 17 H 1.093328 2.162609 3.473013 3.922312 3.472903 18 H 2.162582 1.093359 2.180793 3.472915 3.922312 19 H 3.978107 3.506165 2.195405 1.092922 2.136997 20 H 3.506090 3.978152 3.497586 2.136998 1.092922 21 O 3.622209 2.374389 1.214286 2.362190 3.566957 22 O 2.374360 3.622230 4.144594 3.566961 2.362186 23 H 3.749825 3.749568 4.079926 4.395987 4.395984 16 17 18 19 20 16 C 0.000000 17 H 2.180745 0.000000 18 H 3.472979 2.492908 0.000000 19 H 3.497603 5.007360 4.332186 0.000000 20 H 2.195424 4.332166 5.007363 2.529545 0.000000 21 O 4.144584 4.503080 2.630655 2.574752 4.492549 22 O 1.214298 2.630657 4.503083 4.492547 2.574731 23 H 4.079993 4.404400 4.404312 5.066506 5.066492 21 22 23 21 O 0.000000 22 O 5.358155 0.000000 23 H 4.654314 4.654378 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.463661 1.157297 0.507194 2 6 0 -2.534768 0.705105 -0.289697 3 6 0 -2.534407 -0.705912 -0.289808 4 6 0 -1.462945 -1.157676 0.506967 5 1 0 -0.003171 0.000162 1.732745 6 1 0 -1.227635 2.183763 0.737816 7 1 0 -3.185813 1.329297 -0.877379 8 1 0 -3.185155 -1.330372 -0.877526 9 1 0 -1.226809 -2.184079 0.737858 10 6 0 -1.050396 -0.000124 1.401448 11 6 0 0.055584 0.698197 -0.928303 12 6 0 0.055689 -0.698332 -0.928095 13 6 0 1.137000 -1.465185 -0.253875 14 6 0 2.231361 -0.666176 0.393291 15 6 0 2.231074 0.666981 0.393273 16 6 0 1.136395 1.465509 -0.253996 17 1 0 -0.464323 1.246263 -1.718674 18 1 0 -0.463862 -1.246645 -1.718572 19 1 0 3.021458 -1.264193 0.854378 20 1 0 3.020905 1.265352 0.854356 21 8 0 1.160879 -2.678905 -0.225523 22 8 0 1.159791 2.679250 -0.225637 23 1 0 -1.656508 -0.000401 2.333888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359078 0.9441862 0.6128623 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.765918467359 2.186974203550 0.958457674081 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.765918467359 2.186974203550 0.958457674081 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.765918467359 2.186974203550 0.958457674081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.765918467359 2.186974203550 0.958457674081 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.790017370304 1.332455197062 -0.547448073681 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -4.790017370304 1.332455197062 -0.547448073681 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -4.790017370304 1.332455197062 -0.547448073681 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.790017370304 1.332455197062 -0.547448073681 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.789335222634 -1.333980501795 -0.547657833281 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -4.789335222634 -1.333980501795 -0.547657833281 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -4.789335222634 -1.333980501795 -0.547657833281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.789335222634 -1.333980501795 -0.547657833281 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.764565494756 -2.187690771497 0.958028706249 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.764565494756 -2.187690771497 0.958028706249 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.764565494756 -2.187690771497 0.958028706249 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.764565494756 -2.187690771497 0.958028706249 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.005992383184 0.000305909786 3.274413425965 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.005992383184 0.000305909786 3.274413425965 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.319893935500 4.126713820998 1.394270094299 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.319893935500 4.126713820998 1.394270094299 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -6.020314101262 2.512007151454 -1.658006106907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -6.020314101262 2.512007151454 -1.658006106907 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -6.019070743393 -2.514038862692 -1.658283896649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -6.019070743393 -2.514038862692 -1.658283896649 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.318333156257 -4.127311350743 1.394349462797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.318333156257 -4.127311350743 1.394349462797 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -1.984960832704 -0.000234519630 2.648352827318 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 -1.984960832704 -0.000234519630 2.648352827318 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 -1.984960832704 -0.000234519630 2.648352827318 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -1.984960832704 -0.000234519630 2.648352827318 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 0.105038497255 1.319400889145 -1.754238520498 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 0.105038497255 1.319400889145 -1.754238520498 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 0.105038497255 1.319400889145 -1.754238520498 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 0.105038497255 1.319400889145 -1.754238520498 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 0.105236875482 -1.319656457491 -1.753845457463 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 0.105236875482 -1.319656457491 -1.753845457463 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 0.105236875482 -1.319656457491 -1.753845457463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 0.105236875482 -1.319656457491 -1.753845457463 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 2.148618506337 -2.768798644981 -0.479754304148 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 40 SP 3 bf 117 - 120 2.148618506337 -2.768798644981 -0.479754304148 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 41 SP 1 bf 121 - 124 2.148618506337 -2.768798644981 -0.479754304148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 2.148618506337 -2.768798644981 -0.479754304148 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 43 S 6 bf 131 - 131 4.216661111460 -1.258890490980 0.743212198367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 44 SP 3 bf 132 - 135 4.216661111460 -1.258890490980 0.743212198367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 45 SP 1 bf 136 - 139 4.216661111460 -1.258890490980 0.743212198367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 46 D 1 bf 140 - 145 4.216661111460 -1.258890490980 0.743212198367 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 47 S 6 bf 146 - 146 4.216118801125 1.260411131169 0.743178183296 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 48 SP 3 bf 147 - 150 4.216118801125 1.260411131169 0.743178183296 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 49 SP 1 bf 151 - 154 4.216118801125 1.260411131169 0.743178183296 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 50 D 1 bf 155 - 160 4.216118801125 1.260411131169 0.743178183296 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 161 - 161 2.147475312301 2.769410394329 -0.479982961010 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 52 SP 3 bf 162 - 165 2.147475312301 2.769410394329 -0.479982961010 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 53 SP 1 bf 166 - 169 2.147475312301 2.769410394329 -0.479982961010 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 170 - 175 2.147475312301 2.769410394329 -0.479982961010 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.877443330433 2.355095547906 -3.247823253873 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.877443330433 2.355095547906 -3.247823253873 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.876572243475 -2.355817846588 -3.247630501808 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.876572243475 -2.355817846588 -3.247630501808 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 5.709728041454 -2.388978868127 1.614540351801 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 5.709728041454 -2.388978868127 1.614540351801 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 5.708683100820 2.391168422700 1.614498777826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 5.708683100820 2.391168422700 1.614498777826 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 63 S 6 bf 184 - 184 2.193743239278 -5.062397047722 -0.426176788829 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 64 SP 3 bf 185 - 188 2.193743239278 -5.062397047722 -0.426176788829 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 65 SP 1 bf 189 - 192 2.193743239278 -5.062397047722 -0.426176788829 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 66 D 1 bf 193 - 198 2.193743239278 -5.062397047722 -0.426176788829 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 67 S 6 bf 199 - 199 2.191687382293 5.063048479863 -0.426392217608 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 68 SP 3 bf 200 - 203 2.191687382293 5.063048479863 -0.426392217608 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 69 SP 1 bf 204 - 207 2.191687382293 5.063048479863 -0.426392217608 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 70 D 1 bf 208 - 213 2.191687382293 5.063048479863 -0.426392217608 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -3.130346518568 -0.000757955099 4.410409062666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -3.130346518568 -0.000757955099 4.410409062666 0.1612777588D+00 0.1000000000D+01 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.4631899720 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= 5.38D-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) = -575.520848310 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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= 1.08D-14 1.39D-09 XBig12= 1.96D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 2.06D-02 2.78D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.43D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 2.88D-07 7.55D-05. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 4.91D-10 2.43D-06. 61 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 5.30D-13 9.68D-08. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 5.67D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 401 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) 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13743 -19.13740 -10.27882 -10.27880 -10.22277 Alpha occ. eigenvalues -- -10.22276 -10.21643 -10.21555 -10.21031 -10.20487 Alpha occ. eigenvalues -- -10.20433 -10.20433 -10.20383 -1.04314 -1.04130 Alpha occ. eigenvalues -- -0.88538 -0.83423 -0.76922 -0.72665 -0.72514 Alpha occ. eigenvalues -- -0.68345 -0.62061 -0.58817 -0.57337 -0.54980 Alpha occ. eigenvalues -- -0.53552 -0.49335 -0.48553 -0.47310 -0.46876 Alpha occ. eigenvalues -- -0.44269 -0.42110 -0.41216 -0.40603 -0.40223 Alpha occ. eigenvalues -- -0.39353 -0.38959 -0.38655 -0.38219 -0.37002 Alpha occ. eigenvalues -- -0.33653 -0.29005 -0.25754 -0.25616 -0.24291 Alpha occ. eigenvalues -- -0.24275 Alpha virt. eigenvalues -- -0.09464 -0.03352 -0.00559 0.03463 0.07034 Alpha virt. eigenvalues -- 0.09803 0.10646 0.12513 0.13354 0.13717 Alpha virt. eigenvalues -- 0.15282 0.16225 0.16273 0.17007 0.17295 Alpha virt. eigenvalues -- 0.18494 0.19071 0.20826 0.22071 0.26067 Alpha virt. eigenvalues -- 0.28491 0.29675 0.30376 0.32443 0.34776 Alpha virt. eigenvalues -- 0.36439 0.40382 0.46043 0.47265 0.48056 Alpha virt. eigenvalues -- 0.49631 0.51854 0.52081 0.52465 0.53875 Alpha virt. eigenvalues -- 0.55833 0.57739 0.57882 0.58676 0.60817 Alpha virt. eigenvalues -- 0.62237 0.62619 0.64669 0.66237 0.66303 Alpha virt. eigenvalues -- 0.67238 0.68044 0.69073 0.73096 0.74287 Alpha virt. eigenvalues -- 0.75147 0.79556 0.79716 0.80069 0.82054 Alpha virt. eigenvalues -- 0.82120 0.82893 0.83141 0.84043 0.85018 Alpha virt. eigenvalues -- 0.86136 0.87298 0.88837 0.89355 0.91897 Alpha virt. eigenvalues -- 0.92320 0.92720 0.95593 1.00406 1.01019 Alpha virt. eigenvalues -- 1.03599 1.03772 1.04489 1.06633 1.07213 Alpha virt. eigenvalues -- 1.09695 1.12393 1.15651 1.17667 1.20211 Alpha virt. eigenvalues -- 1.20780 1.24216 1.25030 1.29639 1.33390 Alpha virt. eigenvalues -- 1.35602 1.40695 1.42113 1.43284 1.43803 Alpha virt. eigenvalues -- 1.45277 1.46381 1.48737 1.51712 1.54500 Alpha virt. eigenvalues -- 1.59888 1.64820 1.66705 1.70320 1.72384 Alpha virt. eigenvalues -- 1.76810 1.77834 1.80695 1.82126 1.83182 Alpha virt. eigenvalues -- 1.84531 1.88414 1.89441 1.89731 1.90989 Alpha virt. eigenvalues -- 1.91313 1.94623 1.96572 1.97854 2.00332 Alpha virt. eigenvalues -- 2.01781 2.06381 2.06857 2.07738 2.08011 Alpha virt. eigenvalues -- 2.08855 2.13011 2.13404 2.18346 2.19671 Alpha virt. eigenvalues -- 2.24592 2.24754 2.25951 2.29365 2.31652 Alpha virt. eigenvalues -- 2.32082 2.37035 2.37848 2.41319 2.44937 Alpha virt. eigenvalues -- 2.47410 2.54232 2.57036 2.58831 2.60694 Alpha virt. eigenvalues -- 2.62371 2.63058 2.64832 2.65537 2.66835 Alpha virt. eigenvalues -- 2.68736 2.72222 2.78521 2.85460 2.91293 Alpha virt. eigenvalues -- 2.95728 2.97125 2.98722 3.04313 3.18892 Alpha virt. eigenvalues -- 3.26280 4.05077 4.07526 4.10661 4.18720 Alpha virt. eigenvalues -- 4.22926 4.34126 4.36696 4.37461 4.48300 Alpha virt. eigenvalues -- 4.52434 4.64839 4.67589 4.92703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13743 -19.13740 -10.27882 -10.27880 -10.22277 1 1 C 1S -0.00001 -0.00003 0.00009 -0.00004 -0.56578 2 2S -0.00002 -0.00017 0.00011 0.00006 -0.02957 3 2PX -0.00001 -0.00001 0.00006 -0.00019 -0.00020 4 2PY 0.00002 -0.00001 -0.00005 -0.00005 0.00047 5 2PZ 0.00002 -0.00003 -0.00007 0.00002 0.00011 6 3S 0.00012 0.00093 -0.00040 -0.00167 0.01661 7 3PX -0.00012 0.00031 -0.00037 0.00139 -0.00042 8 3PY -0.00015 -0.00011 0.00023 0.00166 -0.00530 9 3PZ -0.00005 0.00011 0.00000 0.00056 -0.00206 10 4XX -0.00002 -0.00001 0.00011 -0.00010 0.00481 11 4YY -0.00002 -0.00004 0.00006 -0.00005 0.00491 12 4ZZ -0.00002 -0.00005 0.00011 -0.00010 0.00483 13 4XY 0.00000 -0.00001 0.00001 0.00001 -0.00011 14 4XZ 0.00002 -0.00003 -0.00001 -0.00006 -0.00007 15 4YZ -0.00001 -0.00001 0.00001 -0.00003 0.00006 16 2 C 1S 0.00000 0.00001 0.00002 -0.00008 -0.00750 17 2S 0.00001 0.00004 0.00006 -0.00028 -0.00023 18 2PX -0.00001 0.00001 0.00003 0.00003 0.00002 19 2PY -0.00001 -0.00001 0.00007 0.00007 0.00008 20 2PZ 0.00000 -0.00001 0.00002 0.00004 0.00012 21 3S -0.00003 -0.00024 -0.00097 0.00251 -0.00786 22 3PX -0.00006 -0.00013 -0.00033 0.00117 -0.00324 23 3PY -0.00002 0.00010 0.00017 -0.00034 0.00106 24 3PZ -0.00007 0.00001 -0.00029 0.00081 -0.00250 25 4XX -0.00001 0.00001 0.00002 0.00000 0.00019 26 4YY 0.00000 0.00002 0.00002 -0.00006 0.00021 27 4ZZ 0.00000 0.00003 0.00000 -0.00006 0.00019 28 4XY 0.00000 0.00000 -0.00001 0.00001 -0.00001 29 4XZ 0.00000 0.00000 -0.00001 0.00007 0.00012 30 4YZ 0.00000 0.00001 -0.00001 0.00002 0.00007 31 3 C 1S 0.00001 0.00000 -0.00008 0.00000 0.01092 32 2S 0.00004 0.00001 -0.00028 -0.00002 0.00027 33 2PX 0.00001 -0.00001 0.00002 0.00003 -0.00002 34 2PY 0.00001 0.00001 -0.00004 -0.00008 0.00008 35 2PZ -0.00001 0.00000 0.00003 0.00003 -0.00015 36 3S -0.00023 -0.00005 0.00269 -0.00017 0.00934 37 3PX -0.00012 -0.00006 0.00122 0.00003 0.00388 38 3PY -0.00010 0.00002 0.00037 -0.00006 0.00101 39 3PZ 0.00001 -0.00007 0.00086 -0.00004 0.00295 40 4XX 0.00001 -0.00001 -0.00001 0.00002 -0.00025 41 4YY 0.00002 0.00000 -0.00007 0.00000 -0.00025 42 4ZZ 0.00002 0.00000 -0.00006 -0.00002 -0.00028 43 4XY 0.00000 0.00000 -0.00001 0.00001 0.00005 44 4XZ 0.00000 0.00000 0.00007 0.00001 -0.00014 45 4YZ -0.00001 0.00000 -0.00002 0.00000 0.00010 46 4 C 1S -0.00003 -0.00001 -0.00006 0.00007 0.81639 47 2S -0.00017 -0.00003 0.00003 0.00012 0.04221 48 2PX -0.00001 -0.00001 -0.00020 0.00000 0.00022 49 2PY 0.00001 -0.00002 0.00003 0.00006 0.00061 50 2PZ -0.00003 0.00001 0.00004 -0.00006 -0.00019 51 3S 0.00092 0.00018 -0.00148 -0.00088 -0.02191 52 3PX 0.00031 -0.00010 0.00144 0.00006 0.00052 53 3PY 0.00011 0.00016 -0.00152 -0.00072 -0.00637 54 3PZ 0.00011 -0.00005 0.00053 0.00017 0.00236 55 4XX -0.00001 -0.00002 -0.00013 0.00008 -0.00705 56 4YY -0.00004 -0.00002 -0.00007 0.00005 -0.00703 57 4ZZ -0.00005 -0.00002 -0.00013 0.00007 -0.00708 58 4XY 0.00001 0.00000 0.00000 -0.00001 -0.00014 59 4XZ -0.00003 0.00001 -0.00006 -0.00003 0.00012 60 4YZ 0.00001 0.00001 0.00003 0.00000 0.00001 61 5 H 1S -0.00003 -0.00003 -0.00009 -0.00013 -0.00004 62 2S 0.00012 0.00012 0.00043 0.00058 0.00005 63 6 H 1S 0.00002 0.00003 0.00001 -0.00019 0.00016 64 2S 0.00005 -0.00023 0.00004 -0.00071 0.00018 65 7 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00005 66 2S -0.00003 0.00000 -0.00007 0.00031 -0.00074 67 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00002 68 2S 0.00000 -0.00003 0.00031 0.00003 0.00089 69 9 H 1S 0.00003 0.00002 -0.00019 -0.00005 -0.00026 70 2S -0.00023 0.00003 -0.00069 -0.00017 0.00024 71 10 C 1S 0.00000 0.00000 -0.00003 -0.00004 0.00237 72 2S 0.00002 0.00002 -0.00005 -0.00007 0.00007 73 2PX 0.00000 0.00000 -0.00008 -0.00011 0.00001 74 2PY 0.00002 -0.00002 0.00006 -0.00005 -0.00028 75 2PZ 0.00004 0.00004 0.00005 0.00007 -0.00002 76 3S -0.00047 -0.00050 0.00059 0.00081 0.00140 77 3PX 0.00004 0.00004 -0.00020 -0.00027 -0.00025 78 3PY 0.00017 -0.00016 -0.00011 0.00008 -0.00303 79 3PZ -0.00001 -0.00001 -0.00073 -0.00100 -0.00043 80 4XX 0.00000 0.00000 -0.00001 -0.00002 -0.00004 81 4YY -0.00002 -0.00002 -0.00004 -0.00006 -0.00010 82 4ZZ 0.00000 0.00000 -0.00002 -0.00002 -0.00005 83 4XY 0.00001 -0.00001 0.00004 -0.00003 -0.00009 84 4XZ 0.00000 0.00000 0.00006 0.00008 -0.00002 85 4YZ -0.00001 0.00001 0.00003 -0.00002 -0.00008 86 11 C 1S 0.00000 0.00006 -0.00025 0.00170 0.00014 87 2S 0.00000 0.00032 0.00011 -0.00045 0.00100 88 2PX 0.00004 -0.00003 -0.00005 -0.00016 0.00008 89 2PY -0.00010 -0.00004 0.00014 0.00002 0.00013 90 2PZ 0.00000 0.00006 0.00000 -0.00009 0.00008 91 3S 0.00192 -0.00323 -0.00622 0.00920 -0.00718 92 3PX 0.00033 -0.00123 -0.00234 0.00402 0.00075 93 3PY -0.00077 0.00136 0.00198 -0.00159 0.00126 94 3PZ 0.00042 -0.00130 -0.00157 0.00274 -0.00272 95 4XX 0.00001 0.00003 0.00005 -0.00026 0.00007 96 4YY 0.00004 0.00000 0.00004 -0.00026 0.00026 97 4ZZ 0.00003 0.00010 0.00004 -0.00031 0.00009 98 4XY 0.00002 0.00000 0.00004 -0.00019 -0.00001 99 4XZ -0.00001 -0.00003 0.00001 -0.00001 0.00013 100 4YZ -0.00001 -0.00002 0.00003 -0.00011 0.00004 101 12 C 1S 0.00006 0.00001 0.00170 0.00027 -0.00019 102 2S 0.00032 0.00002 -0.00046 -0.00003 -0.00127 103 2PX -0.00003 0.00003 -0.00014 -0.00009 -0.00010 104 2PY 0.00003 0.00010 0.00002 -0.00014 0.00010 105 2PZ 0.00006 0.00001 -0.00009 -0.00002 -0.00007 106 3S -0.00334 0.00172 0.01063 -0.00321 0.00841 107 3PX -0.00124 0.00026 0.00453 -0.00104 -0.00090 108 3PY -0.00140 0.00069 0.00211 -0.00142 0.00111 109 3PZ -0.00133 0.00034 0.00308 -0.00068 0.00310 110 4XX 0.00003 0.00002 -0.00026 -0.00003 -0.00009 111 4YY 0.00000 0.00004 -0.00026 -0.00004 -0.00033 112 4ZZ 0.00010 0.00003 -0.00031 -0.00005 -0.00015 113 4XY 0.00000 -0.00002 0.00019 0.00001 0.00000 114 4XZ -0.00003 -0.00001 -0.00001 0.00000 -0.00019 115 4YZ 0.00001 0.00001 0.00011 0.00000 0.00002 116 13 C 1S -0.00006 0.00003 0.98176 0.14935 0.00001 117 2S 0.00022 0.00012 0.04912 0.00714 -0.00010 118 2PX -0.00002 0.00001 -0.00009 -0.00001 0.00022 119 2PY 0.00002 0.00002 -0.00060 -0.00013 -0.00011 120 2PZ 0.00002 0.00000 0.00013 0.00004 0.00000 121 3S -0.00212 -0.00066 -0.01543 0.00068 0.00001 122 3PX -0.00032 -0.00005 0.00124 0.00020 0.00077 123 3PY 0.00661 -0.00088 -0.01069 0.00156 -0.00161 124 3PZ -0.00025 -0.00007 0.00022 0.00000 0.00035 125 4XX -0.00005 0.00000 -0.00907 -0.00144 -0.00016 126 4YY -0.00103 0.00004 -0.00792 -0.00133 -0.00014 127 4ZZ -0.00011 0.00004 -0.00907 -0.00149 -0.00008 128 4XY 0.00002 0.00000 -0.00004 0.00000 0.00004 129 4XZ 0.00003 -0.00003 0.00005 0.00006 -0.00001 130 4YZ 0.00004 0.00000 -0.00002 0.00000 -0.00005 131 14 C 1S 0.00002 0.00001 0.00180 0.00033 0.00012 132 2S 0.00019 0.00003 -0.00049 0.00007 0.00005 133 2PX 0.00000 -0.00003 0.00020 0.00005 -0.00005 134 2PY 0.00005 0.00010 0.00004 -0.00013 -0.00003 135 2PZ 0.00000 -0.00001 0.00013 0.00007 -0.00001 136 3S -0.00243 0.00195 0.01084 -0.00490 0.00034 137 3PX 0.00146 -0.00038 -0.00489 0.00135 0.00020 138 3PY -0.00174 0.00062 0.00353 -0.00180 0.00085 139 3PZ 0.00087 -0.00023 -0.00274 0.00070 0.00001 140 4XX -0.00002 0.00002 -0.00032 -0.00001 0.00002 141 4YY -0.00009 0.00005 -0.00035 0.00001 0.00003 142 4ZZ 0.00002 0.00003 -0.00033 -0.00003 0.00005 143 4XY -0.00002 0.00002 -0.00022 -0.00001 0.00002 144 4XZ -0.00005 -0.00002 -0.00004 0.00002 0.00001 145 4YZ -0.00001 0.00001 -0.00014 -0.00002 0.00000 146 15 C 1S 0.00001 0.00002 -0.00022 0.00182 -0.00008 147 2S 0.00001 0.00020 0.00021 -0.00045 -0.00004 148 2PX -0.00003 0.00000 -0.00001 0.00021 0.00003 149 2PY -0.00010 -0.00005 0.00014 0.00000 -0.00002 150 2PZ -0.00001 0.00000 0.00003 0.00014 0.00001 151 3S 0.00209 -0.00231 -0.00791 0.00889 -0.00047 152 3PX -0.00047 0.00143 0.00274 -0.00427 -0.00020 153 3PY -0.00072 0.00170 0.00277 -0.00283 0.00070 154 3PZ -0.00028 0.00086 0.00148 -0.00241 -0.00005 155 4XX 0.00002 -0.00002 0.00009 -0.00031 -0.00001 156 4YY 0.00005 -0.00008 0.00011 -0.00033 -0.00003 157 4ZZ 0.00003 0.00002 0.00007 -0.00032 -0.00003 158 4XY -0.00002 0.00002 -0.00006 0.00021 0.00002 159 4XZ -0.00001 -0.00005 0.00003 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0.001883 0.353823 -0.029476 18 H -0.000056 0.001625 0.000827 0.001888 -0.029469 0.353834 19 H 0.000000 0.000000 -0.000020 -0.000002 -0.000801 0.006958 20 H 0.000000 0.000000 0.000001 -0.000002 0.006959 -0.000801 21 O 0.000000 0.000000 0.011061 -0.000376 0.005648 -0.077294 22 O 0.000000 0.000000 0.000000 -0.000377 -0.077299 0.005649 23 H -0.000146 -0.000146 -0.000655 0.350303 0.003772 0.003773 13 14 15 16 17 18 1 C 0.000253 -0.000636 -0.000613 -0.003065 -0.015425 0.001415 2 C 0.000702 -0.000026 -0.000001 -0.000006 -0.003826 -0.001121 3 C -0.000002 -0.000001 -0.000026 0.000701 -0.001121 -0.003843 4 C -0.003082 -0.000614 -0.000636 0.000251 0.001414 -0.015460 5 H 0.000933 0.007406 0.007404 0.000938 0.000180 0.000180 6 H 0.000044 -0.000132 0.000674 0.000189 0.000827 -0.000086 7 H 0.000006 0.000000 0.000002 -0.000055 0.001624 -0.000056 8 H -0.000055 0.000002 0.000000 0.000006 -0.000056 0.001625 9 H 0.000189 0.000674 -0.000132 0.000044 -0.000086 0.000827 10 C -0.006061 -0.003172 -0.003177 -0.006053 0.001883 0.001888 11 C -0.005088 0.002311 -0.112681 0.340785 0.353823 -0.029469 12 C 0.340674 -0.112668 0.002308 -0.005080 -0.029476 0.353834 13 C 4.411860 0.378237 -0.019063 -0.019194 0.002453 -0.030728 14 C 0.378237 5.235862 0.428570 -0.019068 -0.000539 0.005659 15 C -0.019063 0.428570 5.235902 0.378209 0.005661 -0.000539 16 C -0.019194 -0.019068 0.378209 4.411796 -0.030729 0.002452 17 H 0.002453 -0.000539 0.005661 -0.030729 0.554483 -0.006539 18 H -0.030728 0.005659 -0.000539 0.002452 -0.006539 0.554490 19 H -0.032176 0.339713 -0.033334 0.003378 0.000016 -0.000145 20 H 0.003378 -0.033337 0.339710 -0.032171 -0.000146 0.000016 21 O 0.512953 -0.065927 0.005874 0.000001 -0.000056 0.001232 22 O 0.000001 0.005875 -0.065936 0.512943 0.001230 -0.000056 23 H 0.000060 0.000009 0.000009 0.000060 -0.000045 -0.000045 19 20 21 22 23 1 C 0.000002 -0.000004 0.000043 -0.008931 -0.027757 2 C 0.000001 0.000000 -0.000002 0.000202 -0.000807 3 C 0.000000 0.000001 0.000202 -0.000002 -0.000805 4 C -0.000004 0.000002 -0.008925 0.000043 -0.027750 5 H 0.000047 0.000047 -0.000159 -0.000159 -0.031769 6 H 0.000001 -0.000020 0.000000 0.011068 -0.000654 7 H 0.000000 0.000000 0.000000 0.000000 -0.000146 8 H 0.000000 0.000000 0.000000 0.000000 -0.000146 9 H -0.000020 0.000001 0.011061 0.000000 -0.000655 10 C -0.000002 -0.000002 -0.000376 -0.000377 0.350303 11 C -0.000801 0.006959 0.005648 -0.077299 0.003772 12 C 0.006958 -0.000801 -0.077294 0.005649 0.003773 13 C -0.032176 0.003378 0.512953 0.000001 0.000060 14 C 0.339713 -0.033337 -0.065927 0.005875 0.000009 15 C -0.033334 0.339710 0.005874 -0.065936 0.000009 16 C 0.003378 -0.032171 0.000001 0.512943 0.000060 17 H 0.000016 -0.000146 -0.000056 0.001230 -0.000045 18 H -0.000145 0.000016 0.001232 -0.000056 -0.000045 19 H 0.560043 -0.006820 0.002511 -0.000069 -0.000001 20 H -0.006820 0.560037 -0.000069 0.002512 -0.000001 21 O 0.002511 -0.000069 8.100320 0.000000 -0.000025 22 O -0.000069 0.002512 0.000000 8.100399 -0.000025 23 H -0.000001 -0.000001 -0.000025 -0.000025 0.554583 Mulliken charges: 1 1 C -0.147602 2 C -0.094619 3 C -0.094613 4 C -0.147666 5 H 0.163918 6 H 0.175768 7 H 0.144411 8 H 0.144415 9 H 0.175750 10 C -0.309731 11 C -0.227638 12 C -0.227702 13 C 0.463706 14 C -0.168197 15 C -0.168183 16 C 0.463669 17 H 0.164450 18 H 0.164470 19 H 0.160704 20 H 0.160708 21 O -0.487011 22 O -0.487068 23 H 0.178060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028165 2 C 0.049792 3 C 0.049802 4 C 0.028084 10 C 0.032247 11 C -0.063188 12 C -0.063232 13 C 0.463706 14 C -0.007493 15 C -0.007474 16 C 0.463669 21 O -0.487011 22 O -0.487068 APT charges: 1 1 C -0.585791 2 C -0.464718 3 C -0.464853 4 C -0.585990 5 H 0.268345 6 H 0.448931 7 H 0.659070 8 H 0.659051 9 H 0.449015 10 C -0.851570 11 C -0.498921 12 C -0.498987 13 C -0.418081 14 C -0.524618 15 C -0.524633 16 C -0.418054 17 H 0.491993 18 H 0.492028 19 H 0.660777 20 H 0.660762 21 O 0.233267 22 O 0.233147 23 H 0.579831 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.136861 2 C 0.194352 3 C 0.194198 4 C -0.136975 10 C -0.003394 11 C -0.006928 12 C -0.006959 13 C -0.418081 14 C 0.136159 15 C 0.136129 16 C -0.418054 21 O 0.233267 22 O 0.233147 Electronic spatial extent (au): = 1928.6639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9639 Y= -0.0010 Z= 0.7190 Tot= 2.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3628 YY= -90.4879 ZZ= -70.6864 XY= 0.0037 XZ= 3.8776 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1496 YY= -13.9755 ZZ= 5.8260 XY= 0.0037 XZ= 3.8776 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6364 YYY= -0.0160 ZZZ= -0.4931 XYY= -26.5977 XXY= 0.0140 XXZ= -1.9000 XZZ= -0.6451 YZZ= -0.0016 YYZ= 4.8138 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1225.6246 YYYY= -1092.6476 ZZZZ= -291.9000 XXXY= 0.0024 XXXZ= 52.3650 YYYX= 0.0195 YYYZ= 0.0113 ZZZX= -2.5226 ZZZY= -0.0012 XXYY= -371.5621 XXZZ= -253.7973 YYZZ= -195.3519 XXYZ= 0.0056 YYXZ= 11.4334 ZZXY= -0.0015 N-N= 7.764631899720D+02 E-N=-2.891724160652D+03 KE= 5.703155772734D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137428 29.025302 2 O -19.137398 29.025394 3 O -10.278822 15.886749 4 O -10.278796 15.886163 5 O -10.222771 15.889399 6 O -10.222758 15.886475 7 O -10.216434 15.872615 8 O -10.215549 15.887103 9 O -10.210311 15.884914 10 O -10.204874 15.880172 11 O -10.204333 15.876780 12 O -10.204326 15.892439 13 O -10.203834 15.886698 14 O -1.043141 2.620887 15 O -1.041302 2.663363 16 O -0.885379 1.390450 17 O -0.834230 1.601144 18 O -0.769224 1.612359 19 O -0.726649 1.544620 20 O -0.725140 1.481208 21 O -0.683453 1.836771 22 O -0.620611 1.423950 23 O -0.588174 1.454399 24 O -0.573375 1.444555 25 O -0.549800 1.323346 26 O -0.535521 0.987239 27 O -0.493347 1.501222 28 O -0.485528 1.482640 29 O -0.473100 1.145073 30 O -0.468764 1.664105 31 O -0.442689 1.207396 32 O -0.421100 1.995048 33 O -0.412163 1.472814 34 O -0.406031 1.526441 35 O -0.402231 1.719261 36 O -0.393532 1.378288 37 O -0.389591 1.605471 38 O -0.386553 1.495462 39 O -0.382190 1.521766 40 O -0.370023 1.364531 41 O -0.336531 1.092131 42 O -0.290047 1.542922 43 O -0.257542 2.378700 44 O -0.256164 1.703924 45 O -0.242911 1.344617 46 O -0.242750 1.851482 47 V -0.094642 1.761908 48 V -0.033520 1.465346 49 V -0.005587 1.448667 50 V 0.034625 1.886475 51 V 0.070345 1.590899 52 V 0.098027 0.977029 53 V 0.106464 1.019434 54 V 0.125135 1.039882 55 V 0.133543 1.026415 56 V 0.137167 1.606712 57 V 0.152818 1.134664 58 V 0.162254 1.282252 59 V 0.162732 1.307926 60 V 0.170065 1.105854 61 V 0.172948 1.268207 62 V 0.184942 1.908634 63 V 0.190705 1.466885 64 V 0.208256 1.408729 65 V 0.220710 1.583884 66 V 0.260671 1.640563 67 V 0.284913 1.481191 68 V 0.296748 1.830360 69 V 0.303759 1.779067 70 V 0.324432 1.610354 71 V 0.347756 2.088310 72 V 0.364392 2.037703 73 V 0.403816 2.474913 74 V 0.460426 2.343667 75 V 0.472653 1.750852 76 V 0.480559 2.196344 77 V 0.496312 1.895145 78 V 0.518539 1.815211 79 V 0.520811 2.061142 80 V 0.524645 2.072898 81 V 0.538753 2.052810 82 V 0.558329 1.988061 83 V 0.577391 2.242807 84 V 0.578820 2.544516 85 V 0.586763 1.960903 86 V 0.608168 2.092418 87 V 0.622374 2.349776 88 V 0.626188 2.201180 89 V 0.646689 2.269649 90 V 0.662374 2.626491 91 V 0.663031 2.834372 92 V 0.672382 2.806467 93 V 0.680444 2.475082 94 V 0.690727 2.541426 95 V 0.730956 2.629502 96 V 0.742873 2.437586 97 V 0.751466 2.454725 98 V 0.795561 2.916791 99 V 0.797165 2.445621 100 V 0.800687 2.483556 101 V 0.820544 2.631317 102 V 0.821198 2.733074 103 V 0.828926 2.653675 104 V 0.831413 2.318486 105 V 0.840433 2.874970 106 V 0.850175 2.771838 107 V 0.861356 2.533572 108 V 0.872978 2.575441 109 V 0.888371 2.472626 110 V 0.893549 2.567992 111 V 0.918973 2.486387 112 V 0.923204 2.495975 113 V 0.927198 2.590223 114 V 0.955935 2.491474 115 V 1.004059 2.608150 116 V 1.010192 2.329743 117 V 1.035990 2.708507 118 V 1.037724 2.420047 119 V 1.044893 3.000773 120 V 1.066331 2.814050 121 V 1.072129 2.958419 122 V 1.096955 2.801964 123 V 1.123925 3.117258 124 V 1.156512 2.328370 125 V 1.176669 2.345011 126 V 1.202108 2.364687 127 V 1.207796 2.498065 128 V 1.242162 2.489035 129 V 1.250298 2.417944 130 V 1.296389 2.547174 131 V 1.333902 2.538642 132 V 1.356019 2.684095 133 V 1.406949 2.659866 134 V 1.421127 2.654727 135 V 1.432844 2.609971 136 V 1.438029 2.677971 137 V 1.452770 2.677856 138 V 1.463805 2.675399 139 V 1.487365 2.720621 140 V 1.517120 2.765793 141 V 1.545003 2.723860 142 V 1.598880 2.882919 143 V 1.648199 2.944612 144 V 1.667046 2.919106 145 V 1.703196 3.155136 146 V 1.723836 3.024402 147 V 1.768102 2.892570 148 V 1.778339 2.988657 149 V 1.806951 3.072866 150 V 1.821264 3.080726 151 V 1.831825 3.116397 152 V 1.845310 3.194437 153 V 1.884144 3.466946 154 V 1.894413 3.321480 155 V 1.897308 3.271787 156 V 1.909895 3.261159 157 V 1.913126 3.089826 158 V 1.946233 3.190585 159 V 1.965718 3.396063 160 V 1.978544 3.338606 161 V 2.003315 3.754873 162 V 2.017810 3.410749 163 V 2.063807 3.510545 164 V 2.068565 3.605549 165 V 2.077378 3.486668 166 V 2.080114 3.358701 167 V 2.088549 3.496948 168 V 2.130112 3.577286 169 V 2.134036 3.580433 170 V 2.183460 3.708516 171 V 2.196713 3.570024 172 V 2.245925 3.661008 173 V 2.247541 3.581049 174 V 2.259511 3.637291 175 V 2.293647 3.581121 176 V 2.316525 3.748939 177 V 2.320815 3.750589 178 V 2.370351 3.733174 179 V 2.378477 3.792287 180 V 2.413195 3.738658 181 V 2.449373 4.017735 182 V 2.474098 3.894097 183 V 2.542320 4.147798 184 V 2.570357 4.009757 185 V 2.588310 4.059177 186 V 2.606940 3.932527 187 V 2.623709 4.185893 188 V 2.630579 4.558391 189 V 2.648320 4.182470 190 V 2.655366 4.420818 191 V 2.668351 4.114169 192 V 2.687362 4.217372 193 V 2.722221 4.593083 194 V 2.785209 4.530503 195 V 2.854601 4.591034 196 V 2.912931 4.734921 197 V 2.957277 4.492594 198 V 2.971248 4.619818 199 V 2.987217 5.054707 200 V 3.043133 5.049862 201 V 3.188919 4.881137 202 V 3.262796 5.187259 203 V 4.050770 10.117372 204 V 4.075264 10.583563 205 V 4.106612 10.225196 206 V 4.187201 10.218923 207 V 4.229263 10.361632 208 V 4.341263 10.354776 209 V 4.366958 10.555978 210 V 4.374613 10.965962 211 V 4.482998 10.592400 212 V 4.524343 10.479808 213 V 4.648392 10.859480 214 V 4.675886 11.342827 215 V 4.927028 11.727667 Total kinetic energy from orbitals= 5.703155772734D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 229.376 0.021 290.528 0.832 0.002 132.486 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 -0.005798202 0.010088394 -0.001053325 2 6 0.004860044 0.018680757 0.011015378 3 6 0.004857079 -0.018669500 0.011048451 4 6 -0.005764530 -0.010090239 -0.001049015 5 1 0.004673554 -0.000000270 -0.003057991 6 1 0.002973202 -0.004731507 0.000948048 7 1 0.001946473 -0.003486041 -0.004569198 8 1 0.001946589 0.003486634 -0.004572004 9 1 0.002967240 0.004720815 0.000935996 10 6 0.002797461 0.000001937 0.002789347 11 6 0.002880613 -0.022034827 0.000082907 12 6 0.002866307 0.022044329 0.000068393 13 6 -0.003366506 -0.020734053 -0.004999026 14 6 0.000167623 0.015232004 0.000097450 15 6 0.000179261 -0.015229967 0.000092747 16 6 -0.003386984 0.020732638 -0.004993314 17 1 -0.007520656 0.002423531 0.002943654 18 1 -0.007532685 -0.002432254 0.002955817 19 1 0.002415908 -0.002722080 -0.000783289 20 1 0.002413930 0.002723787 -0.000784028 21 8 -0.002595316 0.019355522 0.000311679 22 8 -0.002587957 -0.019360955 0.000309341 23 1 0.000607553 0.000001345 -0.007738019 ------------------------------------------------------------------- Cartesian Forces: Max 0.022044329 RMS 0.008360919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019409290 RMS 0.003805769 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 --- -0.02837 0.00250 0.00489 0.00583 0.00900 Eigenvalues --- 0.01196 0.01233 0.01467 0.01468 0.01936 Eigenvalues --- 0.02051 0.02163 0.02250 0.03051 0.03150 Eigenvalues --- 0.03159 0.03729 0.03843 0.03970 0.04218 Eigenvalues --- 0.04445 0.05068 0.05272 0.05557 0.05665 Eigenvalues --- 0.06618 0.07959 0.07988 0.08870 0.09204 Eigenvalues --- 0.10201 0.10457 0.10957 0.11761 0.14607 Eigenvalues --- 0.15673 0.15789 0.17507 0.20107 0.21174 Eigenvalues --- 0.22452 0.24221 0.25032 0.28179 0.30290 Eigenvalues --- 0.30496 0.31003 0.31720 0.33097 0.33811 Eigenvalues --- 0.34492 0.34505 0.35022 0.35090 0.38197 Eigenvalues --- 0.38216 0.38350 0.38697 0.39914 0.42673 Eigenvalues --- 0.59090 0.87938 0.88062 Eigenvectors required to have negative eigenvalues: R11 R4 D58 D60 D7 1 0.55486 0.55459 -0.15561 0.15555 -0.15119 D35 D73 D67 R14 D37 1 0.15118 0.11996 -0.11986 -0.11082 0.11071 RFO step: Lambda0=3.343274733D-04 Lambda=-9.29086839D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04390515 RMS(Int)= 0.00053247 Iteration 2 RMS(Cart)= 0.00060390 RMS(Int)= 0.00023801 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66363 0.00226 0.00000 -0.00863 -0.00874 2.65489 R2 2.03751 0.00405 0.00000 0.01112 0.01112 2.04864 R3 2.87220 -0.00648 0.00000 -0.02188 -0.02198 2.85022 R4 4.04398 0.00647 0.00000 0.14406 0.14416 4.18814 R5 2.66644 -0.01292 0.00000 -0.02171 -0.02205 2.64438 R6 2.03428 0.00570 0.00000 0.01517 0.01517 2.04945 R7 2.66376 0.00225 0.00000 -0.00871 -0.00882 2.65493 R8 2.03428 0.00570 0.00000 0.01518 0.01518 2.04945 R9 2.03755 0.00404 0.00000 0.01109 0.01109 2.04864 R10 2.87227 -0.00648 0.00000 -0.02191 -0.02201 2.85026 R11 4.04271 0.00648 0.00000 0.14439 0.14448 4.18719 R12 2.07564 -0.00538 0.00000 -0.01587 -0.01587 2.05977 R13 2.10161 -0.00616 0.00000 -0.01788 -0.01788 2.08373 R14 2.63906 0.01600 0.00000 0.02332 0.02380 2.66286 R15 2.81030 0.00007 0.00000 -0.00890 -0.00890 2.80140 R16 2.06609 -0.00692 0.00000 -0.01848 -0.01848 2.04761 R17 2.81047 0.00006 0.00000 -0.00898 -0.00898 2.80148 R18 2.06615 -0.00694 0.00000 -0.01853 -0.01853 2.04762 R19 2.83765 -0.00294 0.00000 -0.01954 -0.01954 2.81811 R20 2.29467 0.01941 0.00000 0.02470 0.02470 2.31937 R21 2.51930 0.01107 0.00000 0.01917 0.01917 2.53847 R22 2.06532 -0.00356 0.00000 -0.01067 -0.01067 2.05465 R23 2.83769 -0.00294 0.00000 -0.01956 -0.01956 2.81813 R24 2.06532 -0.00356 0.00000 -0.01067 -0.01067 2.05465 R25 2.29469 0.01941 0.00000 0.02469 0.02469 2.31938 A1 2.20519 -0.00052 0.00000 -0.02062 -0.02117 2.18402 A2 1.87020 -0.00295 0.00000 -0.01088 -0.01064 1.85957 A3 1.66234 0.00552 0.00000 0.03906 0.03909 1.70143 A4 2.14076 0.00192 0.00000 0.01874 0.01851 2.15926 A5 1.76431 -0.00233 0.00000 0.00628 0.00679 1.77110 A6 1.60908 0.00110 0.00000 -0.01319 -0.01332 1.59576 A7 1.89722 0.00106 0.00000 0.00360 0.00350 1.90072 A8 2.19223 -0.00098 0.00000 -0.00670 -0.00678 2.18545 A9 2.18946 -0.00011 0.00000 0.00087 0.00071 2.19017 A10 1.89720 0.00106 0.00000 0.00363 0.00352 1.90072 A11 2.18950 -0.00011 0.00000 0.00083 0.00068 2.19017 A12 2.19221 -0.00098 0.00000 -0.00670 -0.00677 2.18544 A13 2.20508 -0.00052 0.00000 -0.02060 -0.02115 2.18392 A14 1.87013 -0.00294 0.00000 -0.01085 -0.01061 1.85952 A15 1.66252 0.00552 0.00000 0.03903 0.03906 1.70158 A16 2.14065 0.00192 0.00000 0.01878 0.01854 2.15919 A17 1.76458 -0.00233 0.00000 0.00613 0.00664 1.77123 A18 1.60937 0.00110 0.00000 -0.01326 -0.01339 1.59599 A19 1.73138 0.00201 0.00000 0.01306 0.01274 1.74413 A20 2.02251 -0.00046 0.00000 0.00714 0.00707 2.02958 A21 1.92336 -0.00184 0.00000 -0.03240 -0.03254 1.89082 A22 2.02249 -0.00046 0.00000 0.00718 0.00711 2.02960 A23 1.92335 -0.00184 0.00000 -0.03243 -0.03257 1.89078 A24 1.84080 0.00220 0.00000 0.03020 0.03042 1.87121 A25 1.78696 -0.00315 0.00000 -0.01189 -0.01166 1.77531 A26 1.67208 0.00496 0.00000 0.03195 0.03196 1.70404 A27 1.61059 0.00122 0.00000 0.01012 0.01013 1.62072 A28 2.11278 -0.00035 0.00000 -0.00408 -0.00451 2.10827 A29 2.09604 0.00030 0.00000 0.00254 0.00271 2.09875 A30 1.99845 -0.00111 0.00000 -0.01055 -0.01080 1.98765 A31 1.78724 -0.00315 0.00000 -0.01197 -0.01174 1.77551 A32 1.67228 0.00496 0.00000 0.03186 0.03187 1.70414 A33 1.61079 0.00122 0.00000 0.01007 0.01008 1.62086 A34 2.11267 -0.00035 0.00000 -0.00403 -0.00446 2.10821 A35 2.09596 0.00030 0.00000 0.00257 0.00274 2.09870 A36 1.99837 -0.00111 0.00000 -0.01056 -0.01081 1.98756 A37 2.03856 -0.00096 0.00000 0.00584 0.00551 2.04407 A38 2.14155 0.00258 0.00000 0.00028 0.00044 2.14199 A39 2.10303 -0.00161 0.00000 -0.00611 -0.00595 2.09708 A40 2.13168 0.00134 0.00000 -0.00080 -0.00113 2.13055 A41 2.00152 0.00029 0.00000 0.01247 0.01262 2.01414 A42 2.14997 -0.00163 0.00000 -0.01172 -0.01157 2.13841 A43 2.13168 0.00134 0.00000 -0.00078 -0.00111 2.13056 A44 2.14997 -0.00163 0.00000 -0.01173 -0.01158 2.13840 A45 2.00152 0.00029 0.00000 0.01247 0.01262 2.01414 A46 2.03854 -0.00096 0.00000 0.00584 0.00552 2.04406 A47 2.14161 0.00258 0.00000 0.00026 0.00042 2.14203 A48 2.10298 -0.00161 0.00000 -0.00609 -0.00593 2.09705 D1 -3.09097 0.00238 0.00000 0.03006 0.02920 -3.06177 D2 0.14570 0.00270 0.00000 0.05463 0.05411 0.19981 D3 -0.33036 -0.00145 0.00000 0.00030 0.00022 -0.33014 D4 2.90630 -0.00112 0.00000 0.02488 0.02514 2.93145 D5 1.30905 0.00111 0.00000 -0.00248 -0.00305 1.30600 D6 -1.73747 0.00144 0.00000 0.02209 0.02187 -1.71560 D7 0.49399 0.00272 0.00000 0.00299 0.00307 0.49706 D8 2.67137 0.00331 0.00000 0.02483 0.02501 2.69638 D9 -1.52387 0.00447 0.00000 0.04462 0.04468 -1.47920 D10 -3.01129 -0.00153 0.00000 -0.03563 -0.03590 -3.04719 D11 -0.83391 -0.00093 0.00000 -0.01378 -0.01396 -0.84787 D12 1.25404 0.00022 0.00000 0.00600 0.00570 1.25974 D13 -1.18457 -0.00320 0.00000 -0.03305 -0.03300 -1.21757 D14 0.99280 -0.00261 0.00000 -0.01120 -0.01106 0.98174 D15 3.08075 -0.00145 0.00000 0.00858 0.00860 3.08935 D16 -1.21339 0.00202 0.00000 0.01212 0.01191 -1.20148 D17 2.91284 0.00159 0.00000 0.00904 0.00930 2.92214 D18 0.90722 0.00210 0.00000 0.01546 0.01540 0.92262 D19 2.82452 0.00141 0.00000 0.01949 0.01896 2.84349 D20 0.66756 0.00099 0.00000 0.01641 0.01636 0.68392 D21 -1.33806 0.00149 0.00000 0.02282 0.02245 -1.31560 D22 0.66203 -0.00045 0.00000 0.00243 0.00214 0.66416 D23 -1.49493 -0.00087 0.00000 -0.00065 -0.00047 -1.49540 D24 2.78263 -0.00037 0.00000 0.00577 0.00563 2.78826 D25 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D26 -3.04678 0.00039 0.00000 0.02509 0.02556 -3.02122 D27 3.04663 -0.00039 0.00000 -0.02504 -0.02550 3.02112 D28 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D29 3.09026 -0.00237 0.00000 -0.02977 -0.02891 3.06135 D30 0.33048 0.00145 0.00000 -0.00031 -0.00023 0.33025 D31 -1.30929 -0.00111 0.00000 0.00256 0.00313 -1.30617 D32 -0.14642 -0.00270 0.00000 -0.05439 -0.05387 -0.20029 D33 -2.90620 0.00112 0.00000 -0.02493 -0.02519 -2.93139 D34 1.73722 -0.00144 0.00000 -0.02206 -0.02183 1.71538 D35 -0.49402 -0.00272 0.00000 -0.00299 -0.00307 -0.49710 D36 -2.67141 -0.00331 0.00000 -0.02481 -0.02499 -2.69640 D37 1.52385 -0.00447 0.00000 -0.04460 -0.04465 1.47919 D38 3.01205 0.00153 0.00000 0.03537 0.03564 3.04769 D39 0.83466 0.00093 0.00000 0.01355 0.01372 0.84838 D40 -1.25327 -0.00022 0.00000 -0.00624 -0.00594 -1.25921 D41 1.18483 0.00320 0.00000 0.03299 0.03294 1.21777 D42 -0.99256 0.00261 0.00000 0.01117 0.01103 -0.98153 D43 -3.08049 0.00145 0.00000 -0.00861 -0.00864 -3.08912 D44 1.21333 -0.00202 0.00000 -0.01210 -0.01189 1.20144 D45 -2.91287 -0.00159 0.00000 -0.00901 -0.00927 -2.92215 D46 -0.90729 -0.00210 0.00000 -0.01544 -0.01538 -0.92268 D47 -2.82457 -0.00141 0.00000 -0.01948 -0.01896 -2.84353 D48 -0.66758 -0.00099 0.00000 -0.01639 -0.01635 -0.68393 D49 1.33800 -0.00149 0.00000 -0.02282 -0.02246 1.31554 D50 -0.66206 0.00045 0.00000 -0.00244 -0.00214 -0.66420 D51 1.49493 0.00087 0.00000 0.00065 0.00047 1.49540 D52 -2.78268 0.00036 0.00000 -0.00578 -0.00564 -2.78832 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 -1.82701 -0.00382 0.00000 -0.02946 -0.02943 -1.85644 D55 1.74644 -0.00042 0.00000 0.00542 0.00560 1.75204 D56 1.82666 0.00382 0.00000 0.02961 0.02957 1.85624 D57 -0.00037 0.00000 0.00000 0.00015 0.00015 -0.00022 D58 -2.71010 0.00341 0.00000 0.03503 0.03517 -2.67493 D59 -1.74602 0.00042 0.00000 -0.00551 -0.00570 -1.75172 D60 2.71013 -0.00340 0.00000 -0.03498 -0.03512 2.67501 D61 0.00040 0.00000 0.00000 -0.00010 -0.00010 0.00030 D62 1.91169 -0.00170 0.00000 -0.04353 -0.04336 1.86833 D63 -1.24107 -0.00164 0.00000 -0.04306 -0.04289 -1.28396 D64 0.02269 -0.00110 0.00000 -0.04926 -0.04922 -0.02653 D65 -3.13006 -0.00104 0.00000 -0.04879 -0.04875 3.10437 D66 -2.71031 0.00181 0.00000 -0.01892 -0.01908 -2.72939 D67 0.42012 0.00187 0.00000 -0.01844 -0.01861 0.40151 D68 -1.91161 0.00170 0.00000 0.04348 0.04330 -1.86831 D69 1.24108 0.00164 0.00000 0.04303 0.04286 1.28394 D70 -0.02218 0.00110 0.00000 0.04907 0.04903 0.02685 D71 3.13051 0.00104 0.00000 0.04862 0.04858 -3.10409 D72 2.71009 -0.00181 0.00000 0.01897 0.01913 2.72922 D73 -0.42040 -0.00187 0.00000 0.01852 0.01869 -0.40171 D74 0.02266 -0.00109 0.00000 -0.04969 -0.04975 -0.02709 D75 -3.11372 -0.00075 0.00000 -0.04121 -0.04119 3.12828 D76 -3.12977 -0.00100 0.00000 -0.04922 -0.04928 3.10414 D77 0.01704 -0.00067 0.00000 -0.04074 -0.04072 -0.02368 D78 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00002 D79 -3.13595 0.00036 0.00000 0.00914 0.00911 -3.12684 D80 3.13587 -0.00036 0.00000 -0.00909 -0.00906 3.12681 D81 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D82 -0.02274 0.00109 0.00000 0.04970 0.04976 0.02702 D83 3.12976 0.00100 0.00000 0.04920 0.04926 -3.10417 D84 3.11360 0.00075 0.00000 0.04125 0.04122 -3.12836 D85 -0.01709 0.00067 0.00000 0.04075 0.04073 0.02364 Item Value Threshold Converged? Maximum Force 0.019409 0.000450 NO RMS Force 0.003806 0.000300 NO Maximum Displacement 0.158055 0.001800 NO RMS Displacement 0.043977 0.001200 NO Predicted change in Energy=-5.004405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501485 -1.154617 0.523574 2 6 0 2.586774 -0.699233 -0.243586 3 6 0 2.586425 0.700113 -0.243647 4 6 0 1.500835 1.155036 0.523405 5 1 0 0.039374 -0.000145 1.727097 6 1 0 1.294336 -2.192865 0.756777 7 1 0 3.241624 -1.328693 -0.836160 8 1 0 3.240974 1.329846 -0.836262 9 1 0 1.293445 2.193207 0.756757 10 6 0 1.078030 0.000139 1.396556 11 6 0 -0.097875 -0.704531 -0.943164 12 6 0 -0.098029 0.704593 -0.943006 13 6 0 -1.188471 1.463307 -0.284948 14 6 0 -2.251482 0.671245 0.398102 15 6 0 -2.251226 -0.672055 0.398055 16 6 0 -1.187931 -1.463686 -0.285076 17 1 0 0.400381 -1.250249 -1.735638 18 1 0 0.399887 1.250545 -1.735535 19 1 0 -3.030122 1.255618 0.882244 20 1 0 -3.029645 -1.256750 0.882165 21 8 0 -1.244414 2.689334 -0.296351 22 8 0 -1.243430 -2.689742 -0.296510 23 1 0 1.708372 0.000407 2.301282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404907 0.000000 3 C 2.281610 1.399346 0.000000 4 C 2.309653 2.281634 1.404931 0.000000 5 H 2.217892 3.295689 3.295703 2.217923 0.000000 6 H 1.084091 2.214060 3.322599 3.362372 2.706376 7 H 2.215235 1.084524 2.212784 3.323805 4.311582 8 H 3.323783 2.212782 1.084524 2.215251 4.311604 9 H 3.362378 3.322589 2.214032 1.084096 2.706482 10 C 1.508269 2.335701 2.335698 1.508292 1.089983 11 C 2.216269 2.774307 3.109311 2.857391 2.765012 12 C 2.857615 3.109355 2.774062 2.215767 2.764957 13 C 3.839674 4.350951 3.851495 2.825037 2.774459 14 C 4.175438 5.069389 4.880371 3.785450 2.732219 15 C 3.785692 4.880440 5.069270 4.175157 2.732155 16 C 2.825313 3.851559 4.350805 3.839376 2.774360 17 H 2.515077 2.703729 3.287664 3.478457 3.699138 18 H 3.478778 3.287860 2.703638 2.514760 3.699191 19 H 5.145225 6.052972 5.755156 4.546257 3.422357 20 H 4.546444 5.755198 6.052851 5.144965 3.422257 21 O 4.794601 5.114996 4.316840 3.249994 3.602187 22 O 3.250185 4.316873 5.114851 4.794326 3.602014 23 H 2.130054 2.781626 2.781587 2.130044 1.765005 6 7 8 9 10 6 H 0.000000 7 H 2.660108 0.000000 8 H 4.328588 2.658540 0.000000 9 H 4.386072 4.328576 2.660070 0.000000 10 C 2.294640 3.381118 3.381113 2.294623 0.000000 11 C 2.653900 3.399012 3.911270 3.636260 2.711753 12 C 3.636373 3.911388 3.398717 2.653558 2.711627 13 C 4.540608 5.265439 4.465618 2.788873 3.178891 14 C 4.572155 5.974728 5.667847 3.874469 3.540190 15 C 3.874604 5.667969 5.974564 4.571989 3.540169 16 C 2.789051 4.465745 5.265247 4.540431 3.178875 17 H 2.810661 2.981254 3.941412 4.343614 3.439960 18 H 4.343815 3.941677 2.981066 2.810441 3.439969 19 H 5.532515 6.997599 6.502724 4.425839 4.326391 20 H 4.425928 6.502817 6.997438 5.532363 4.326356 21 O 5.602696 6.046526 4.717883 2.792115 3.935918 22 O 2.792231 4.717986 6.046346 5.602526 3.935875 23 H 2.714289 3.736430 3.736370 2.714055 1.102660 11 12 13 14 15 11 C 0.000000 12 C 1.409124 0.000000 13 C 2.514393 1.482482 0.000000 14 C 2.886136 2.537133 1.491278 0.000000 15 C 2.537094 2.886150 2.481071 1.343300 0.000000 16 C 1.482437 2.514397 2.926994 2.481090 1.491290 17 H 1.083551 2.167506 3.462996 3.908627 3.452243 18 H 2.167474 1.083552 2.161562 3.452210 3.908580 19 H 3.971445 3.497476 2.190240 1.087274 2.134723 20 H 3.497434 3.971459 3.485798 2.134718 1.087275 21 O 3.640226 2.381504 1.227356 2.359901 3.576983 22 O 2.381495 3.640248 4.153429 3.576994 2.359901 23 H 3.779669 3.779467 4.149743 4.444386 4.444423 16 17 18 19 20 16 C 0.000000 17 H 2.161579 0.000000 18 H 3.462954 2.500794 0.000000 19 H 3.485818 4.990094 4.314830 0.000000 20 H 2.190247 4.314860 4.990047 2.512369 0.000000 21 O 4.153420 4.505243 2.616312 2.575535 4.488600 22 O 1.227364 2.616362 4.505235 4.488607 2.575520 23 H 4.149866 4.423992 4.423898 5.103191 5.103248 21 22 23 21 O 0.000000 22 O 5.379076 0.000000 23 H 4.764134 4.764300 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.527253 1.154754 0.496698 2 6 0 -2.594330 0.699492 -0.295669 3 6 0 -2.594118 -0.699855 -0.295748 4 6 0 -1.526828 -1.154899 0.496499 5 1 0 -0.093834 0.000115 1.734100 6 1 0 -1.325517 2.192977 0.734708 7 1 0 -3.235065 1.329027 -0.903399 8 1 0 -3.234676 -1.329513 -0.903538 9 1 0 -1.325061 -2.193095 0.734623 10 6 0 -1.124466 -0.000060 1.379333 11 6 0 0.105962 0.704534 -0.932203 12 6 0 0.105973 -0.704590 -0.932069 13 6 0 1.180635 -1.463425 -0.248678 14 6 0 2.227442 -0.671481 0.459087 15 6 0 2.227321 0.671819 0.459061 16 6 0 1.180388 1.463569 -0.248760 17 1 0 -0.373550 1.250314 -1.736114 18 1 0 -0.373306 -1.250479 -1.736048 19 1 0 2.994476 -1.255940 0.961314 20 1 0 2.994250 1.256429 0.961274 21 8 0 1.236708 -2.689457 -0.258792 22 8 0 1.236262 2.689619 -0.258868 23 1 0 -1.775817 -0.000280 2.269053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1279964 0.9031208 0.5950258 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 769.6482074911 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= 5.68D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\EXO\exo ts dft pop=full gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000007 0.008683 0.000051 Ang= -1.00 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) = -575.526008874 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0093 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 -0.000834408 0.000142145 -0.000713084 2 6 0.001938205 0.000406965 0.001536349 3 6 0.001941001 -0.000406109 0.001538243 4 6 -0.000825428 -0.000140210 -0.000703482 5 1 -0.000008792 0.000000696 -0.000097567 6 1 0.000897050 -0.000218133 0.000387276 7 1 -0.000236228 -0.000133419 -0.000608047 8 1 -0.000235905 0.000133441 -0.000607917 9 1 0.000891960 0.000217911 0.000382134 10 6 -0.000536852 -0.000000922 0.000877069 11 6 0.000039242 -0.001298654 0.000617795 12 6 0.000031655 0.001296542 0.000608237 13 6 -0.000687551 -0.001276849 -0.000718835 14 6 0.000072502 0.000707306 0.000132879 15 6 0.000073162 -0.000707092 0.000132715 16 6 -0.000689043 0.001276504 -0.000720379 17 1 -0.000648396 -0.000176029 -0.000320650 18 1 -0.000647733 0.000176866 -0.000320894 19 1 0.000157726 -0.000112189 0.000301444 20 1 0.000157627 0.000112146 0.000301251 21 8 -0.000690206 0.001024962 -0.000813191 22 8 -0.000690572 -0.001025416 -0.000814082 23 1 0.000530983 -0.000000464 -0.000377263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941001 RMS 0.000717541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001760323 RMS 0.000421914 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 --- -0.02850 0.00250 0.00489 0.00638 0.00900 Eigenvalues --- 0.01194 0.01233 0.01467 0.01502 0.01934 Eigenvalues --- 0.02051 0.02163 0.02253 0.03018 0.03149 Eigenvalues --- 0.03174 0.03729 0.03848 0.03969 0.04214 Eigenvalues --- 0.04442 0.05060 0.05272 0.05555 0.05626 Eigenvalues --- 0.06616 0.07597 0.07985 0.08826 0.09200 Eigenvalues --- 0.10193 0.10452 0.10948 0.11760 0.14599 Eigenvalues --- 0.15669 0.15774 0.17497 0.20105 0.21166 Eigenvalues --- 0.22450 0.24209 0.25029 0.28173 0.30279 Eigenvalues --- 0.30402 0.30971 0.31714 0.33095 0.33811 Eigenvalues --- 0.34492 0.34511 0.35025 0.35089 0.38199 Eigenvalues --- 0.38216 0.38355 0.38697 0.39906 0.42598 Eigenvalues --- 0.59066 0.87830 0.88061 Eigenvectors required to have negative eigenvalues: R11 R4 D58 D60 D7 1 0.55949 0.55925 -0.15253 0.15248 -0.14989 D35 D73 D67 D37 D9 1 0.14988 0.11709 -0.11700 0.11048 -0.11048 RFO step: Lambda0=2.998812125D-06 Lambda=-8.30647740D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02798391 RMS(Int)= 0.00056511 Iteration 2 RMS(Cart)= 0.00073842 RMS(Int)= 0.00016406 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00016406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65489 0.00087 0.00000 0.00170 0.00173 2.65662 R2 2.04864 0.00012 0.00000 0.00092 0.00092 2.04956 R3 2.85022 0.00016 0.00000 0.00182 0.00172 2.85193 R4 4.18814 0.00176 0.00000 0.02052 0.02053 4.20867 R5 2.64438 -0.00012 0.00000 0.00097 0.00108 2.64547 R6 2.04945 0.00027 0.00000 0.00086 0.00086 2.05032 R7 2.65493 0.00087 0.00000 0.00166 0.00170 2.65663 R8 2.04945 0.00027 0.00000 0.00086 0.00086 2.05032 R9 2.04864 0.00012 0.00000 0.00092 0.00092 2.04956 R10 2.85026 0.00016 0.00000 0.00179 0.00169 2.85194 R11 4.18719 0.00176 0.00000 0.02116 0.02117 4.20836 R12 2.05977 -0.00003 0.00000 -0.00079 -0.00079 2.05898 R13 2.08373 -0.00001 0.00000 0.00017 0.00017 2.08390 R14 2.66286 0.00121 0.00000 0.00285 0.00272 2.66558 R15 2.80140 0.00031 0.00000 -0.00065 -0.00073 2.80067 R16 2.04761 0.00002 0.00000 0.00093 0.00093 2.04855 R17 2.80148 0.00031 0.00000 -0.00072 -0.00079 2.80069 R18 2.04762 0.00002 0.00000 0.00093 0.00093 2.04855 R19 2.81811 -0.00003 0.00000 -0.00079 -0.00072 2.81739 R20 2.31937 0.00106 0.00000 0.00162 0.00162 2.32099 R21 2.53847 0.00046 0.00000 0.00140 0.00154 2.54001 R22 2.05465 -0.00004 0.00000 -0.00004 -0.00004 2.05461 R23 2.81813 -0.00003 0.00000 -0.00081 -0.00074 2.81739 R24 2.05465 -0.00004 0.00000 -0.00004 -0.00004 2.05461 R25 2.31938 0.00106 0.00000 0.00161 0.00161 2.32099 A1 2.18402 -0.00027 0.00000 -0.00742 -0.00752 2.17650 A2 1.85957 -0.00018 0.00000 -0.00194 -0.00197 1.85760 A3 1.70143 0.00095 0.00000 0.00883 0.00878 1.71021 A4 2.15926 0.00015 0.00000 -0.00032 -0.00048 2.15879 A5 1.77110 -0.00006 0.00000 0.01381 0.01388 1.78497 A6 1.59576 -0.00015 0.00000 -0.00106 -0.00106 1.59470 A7 1.90072 -0.00001 0.00000 0.00013 0.00010 1.90082 A8 2.18545 -0.00005 0.00000 -0.00076 -0.00077 2.18468 A9 2.19017 0.00002 0.00000 -0.00061 -0.00063 2.18954 A10 1.90072 -0.00001 0.00000 0.00012 0.00009 1.90082 A11 2.19017 0.00002 0.00000 -0.00061 -0.00063 2.18954 A12 2.18544 -0.00005 0.00000 -0.00075 -0.00077 2.18468 A13 2.18392 -0.00027 0.00000 -0.00734 -0.00744 2.17648 A14 1.85952 -0.00018 0.00000 -0.00190 -0.00193 1.85759 A15 1.70158 0.00095 0.00000 0.00871 0.00867 1.71025 A16 2.15919 0.00015 0.00000 -0.00027 -0.00042 2.15877 A17 1.77123 -0.00006 0.00000 0.01367 0.01374 1.78496 A18 1.59599 -0.00015 0.00000 -0.00121 -0.00121 1.59478 A19 1.74413 0.00008 0.00000 -0.00005 0.00004 1.74417 A20 2.02958 0.00003 0.00000 0.00151 0.00146 2.03104 A21 1.89082 -0.00022 0.00000 -0.00465 -0.00466 1.88616 A22 2.02960 0.00003 0.00000 0.00150 0.00145 2.03105 A23 1.89078 -0.00023 0.00000 -0.00462 -0.00463 1.88615 A24 1.87121 0.00024 0.00000 0.00499 0.00501 1.87622 A25 1.77531 -0.00018 0.00000 -0.00098 -0.00096 1.77434 A26 1.70404 0.00077 0.00000 0.01572 0.01591 1.71995 A27 1.62072 0.00014 0.00000 0.00835 0.00832 1.62904 A28 2.10827 -0.00018 0.00000 -0.00189 -0.00238 2.10589 A29 2.09875 -0.00001 0.00000 -0.00202 -0.00194 2.09681 A30 1.98765 -0.00012 0.00000 -0.00619 -0.00611 1.98154 A31 1.77551 -0.00019 0.00000 -0.00112 -0.00110 1.77441 A32 1.70414 0.00077 0.00000 0.01562 0.01581 1.71995 A33 1.62086 0.00014 0.00000 0.00823 0.00820 1.62906 A34 2.10821 -0.00018 0.00000 -0.00184 -0.00233 2.10588 A35 2.09870 -0.00001 0.00000 -0.00198 -0.00190 2.09680 A36 1.98756 -0.00012 0.00000 -0.00613 -0.00604 1.98152 A37 2.04407 0.00012 0.00000 0.00185 0.00107 2.04514 A38 2.14199 0.00008 0.00000 -0.00260 -0.00222 2.13977 A39 2.09708 -0.00021 0.00000 0.00072 0.00111 2.09819 A40 2.13055 0.00005 0.00000 -0.00154 -0.00212 2.12843 A41 2.01414 0.00010 0.00000 0.00194 0.00219 2.01634 A42 2.13841 -0.00014 0.00000 -0.00057 -0.00032 2.13809 A43 2.13056 0.00005 0.00000 -0.00155 -0.00213 2.12843 A44 2.13840 -0.00014 0.00000 -0.00056 -0.00031 2.13809 A45 2.01414 0.00010 0.00000 0.00194 0.00219 2.01633 A46 2.04406 0.00012 0.00000 0.00186 0.00108 2.04514 A47 2.14203 0.00008 0.00000 -0.00264 -0.00225 2.13978 A48 2.09705 -0.00021 0.00000 0.00074 0.00113 2.09818 D1 -3.06177 0.00040 0.00000 0.01958 0.01950 -3.04227 D2 0.19981 0.00067 0.00000 0.03051 0.03045 0.23026 D3 -0.33014 -0.00027 0.00000 -0.00355 -0.00354 -0.33368 D4 2.93145 0.00000 0.00000 0.00738 0.00741 2.93886 D5 1.30600 -0.00017 0.00000 -0.00226 -0.00228 1.30372 D6 -1.71560 0.00010 0.00000 0.00867 0.00867 -1.70693 D7 0.49706 0.00045 0.00000 0.00553 0.00554 0.50261 D8 2.69638 0.00057 0.00000 0.00824 0.00824 2.70462 D9 -1.47920 0.00074 0.00000 0.01220 0.01218 -1.46702 D10 -3.04719 -0.00033 0.00000 -0.01927 -0.01927 -3.06646 D11 -0.84787 -0.00021 0.00000 -0.01656 -0.01657 -0.86444 D12 1.25974 -0.00004 0.00000 -0.01260 -0.01263 1.24710 D13 -1.21757 -0.00048 0.00000 -0.00324 -0.00318 -1.22076 D14 0.98174 -0.00036 0.00000 -0.00053 -0.00048 0.98126 D15 3.08935 -0.00019 0.00000 0.00343 0.00345 3.09280 D16 -1.20148 0.00021 0.00000 0.00232 0.00229 -1.19918 D17 2.92214 0.00020 0.00000 -0.00071 -0.00035 2.92179 D18 0.92262 0.00020 0.00000 0.00234 0.00239 0.92501 D19 2.84349 0.00018 0.00000 0.00255 0.00240 2.84588 D20 0.68392 0.00016 0.00000 -0.00047 -0.00024 0.68367 D21 -1.31560 0.00017 0.00000 0.00257 0.00249 -1.31311 D22 0.66416 0.00007 0.00000 0.00079 0.00073 0.66490 D23 -1.49540 0.00006 0.00000 -0.00224 -0.00191 -1.49731 D24 2.78826 0.00006 0.00000 0.00081 0.00083 2.78909 D25 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D26 -3.02122 0.00027 0.00000 0.01100 0.01102 -3.01020 D27 3.02112 -0.00027 0.00000 -0.01092 -0.01094 3.01018 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 3.06135 -0.00040 0.00000 -0.01924 -0.01916 3.04219 D30 0.33025 0.00027 0.00000 0.00346 0.00345 0.33370 D31 -1.30617 0.00017 0.00000 0.00236 0.00237 -1.30379 D32 -0.20029 -0.00067 0.00000 -0.03013 -0.03007 -0.23035 D33 -2.93139 0.00000 0.00000 -0.00743 -0.00746 -2.93885 D34 1.71538 -0.00010 0.00000 -0.00853 -0.00853 1.70685 D35 -0.49710 -0.00045 0.00000 -0.00550 -0.00552 -0.50261 D36 -2.69640 -0.00057 0.00000 -0.00822 -0.00822 -2.70462 D37 1.47919 -0.00074 0.00000 -0.01219 -0.01217 1.46702 D38 3.04769 0.00033 0.00000 0.01888 0.01887 3.06656 D39 0.84838 0.00021 0.00000 0.01615 0.01616 0.86454 D40 -1.25921 0.00004 0.00000 0.01219 0.01222 -1.24699 D41 1.21777 0.00048 0.00000 0.00311 0.00305 1.22082 D42 -0.98153 0.00036 0.00000 0.00038 0.00034 -0.98119 D43 -3.08912 0.00019 0.00000 -0.00358 -0.00361 -3.09273 D44 1.20144 -0.00021 0.00000 -0.00227 -0.00224 1.19920 D45 -2.92215 -0.00020 0.00000 0.00074 0.00038 -2.92177 D46 -0.92268 -0.00020 0.00000 -0.00227 -0.00232 -0.92500 D47 -2.84353 -0.00018 0.00000 -0.00250 -0.00235 -2.84588 D48 -0.68393 -0.00016 0.00000 0.00050 0.00027 -0.68366 D49 1.31554 -0.00017 0.00000 -0.00250 -0.00243 1.31311 D50 -0.66420 -0.00007 0.00000 -0.00074 -0.00069 -0.66489 D51 1.49540 -0.00006 0.00000 0.00226 0.00193 1.49733 D52 -2.78832 -0.00006 0.00000 -0.00074 -0.00077 -2.78908 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -1.85644 -0.00075 0.00000 -0.01772 -0.01778 -1.87422 D55 1.75204 0.00005 0.00000 0.00851 0.00851 1.76055 D56 1.85624 0.00075 0.00000 0.01787 0.01793 1.87417 D57 -0.00022 0.00000 0.00000 0.00018 0.00018 -0.00005 D58 -2.67493 0.00080 0.00000 0.02641 0.02646 -2.64847 D59 -1.75172 -0.00005 0.00000 -0.00879 -0.00878 -1.76050 D60 2.67501 -0.00079 0.00000 -0.02648 -0.02653 2.64847 D61 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00005 D62 1.86833 -0.00037 0.00000 -0.05559 -0.05557 1.81276 D63 -1.28396 -0.00040 0.00000 -0.05905 -0.05904 -1.34300 D64 -0.02653 -0.00060 0.00000 -0.06435 -0.06432 -0.09085 D65 3.10437 -0.00063 0.00000 -0.06780 -0.06779 3.03658 D66 -2.72939 0.00012 0.00000 -0.04023 -0.04022 -2.76961 D67 0.40151 0.00009 0.00000 -0.04369 -0.04369 0.35781 D68 -1.86831 0.00037 0.00000 0.05557 0.05554 -1.81277 D69 1.28394 0.00040 0.00000 0.05905 0.05905 1.34299 D70 0.02685 0.00060 0.00000 0.06410 0.06407 0.09092 D71 -3.10409 0.00063 0.00000 0.06758 0.06758 -3.03651 D72 2.72922 -0.00012 0.00000 0.04038 0.04037 2.76959 D73 -0.40171 -0.00009 0.00000 0.04387 0.04387 -0.35784 D74 -0.02709 -0.00061 0.00000 -0.06508 -0.06506 -0.09215 D75 3.12828 -0.00042 0.00000 -0.05176 -0.05173 3.07654 D76 3.10414 -0.00064 0.00000 -0.06850 -0.06851 3.03563 D77 -0.02368 -0.00045 0.00000 -0.05517 -0.05518 -0.07886 D78 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D79 -3.12684 0.00020 0.00000 0.01426 0.01425 -3.11259 D80 3.12681 -0.00020 0.00000 -0.01423 -0.01422 3.11259 D81 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.02702 0.00061 0.00000 0.06513 0.06511 0.09213 D83 -3.10417 0.00064 0.00000 0.06851 0.06852 -3.03565 D84 -3.12836 0.00042 0.00000 0.05182 0.05180 -3.07656 D85 0.02364 0.00045 0.00000 0.05520 0.05521 0.07884 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.164609 0.001800 NO RMS Displacement 0.027968 0.001200 NO Predicted change in Energy=-4.459413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503313 -1.155295 0.528999 2 6 0 2.597930 -0.699486 -0.226246 3 6 0 2.597628 0.700434 -0.226250 4 6 0 1.502799 1.155777 0.528978 5 1 0 0.035926 -0.000081 1.728070 6 1 0 1.309563 -2.194804 0.770234 7 1 0 3.253536 -1.328650 -0.819134 8 1 0 3.252965 1.329876 -0.819141 9 1 0 1.308654 2.195204 0.770256 10 6 0 1.075015 0.000151 1.400277 11 6 0 -0.101088 -0.705286 -0.948667 12 6 0 -0.101315 0.705278 -0.948607 13 6 0 -1.205890 1.460801 -0.311731 14 6 0 -2.236541 0.671649 0.421600 15 6 0 -2.236303 -0.672468 0.421563 16 6 0 -1.205377 -1.461223 -0.311812 17 1 0 0.392714 -1.249459 -1.745653 18 1 0 0.392275 1.249667 -1.745578 19 1 0 -2.998893 1.255736 0.931285 20 1 0 -2.998448 -1.256851 0.931219 21 8 0 -1.298873 2.683388 -0.383458 22 8 0 -1.297931 -2.683842 -0.383583 23 1 0 1.707658 0.000309 2.303508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405824 0.000000 3 C 2.282905 1.399920 0.000000 4 C 2.311072 2.282910 1.405829 0.000000 5 H 2.219350 3.297329 3.297333 2.219358 0.000000 6 H 1.084580 2.211071 3.321821 3.364809 2.712271 7 H 2.216032 1.084981 2.213348 3.324886 4.313509 8 H 3.324882 2.213348 1.084981 2.216036 4.313515 9 H 3.364809 3.321819 2.211067 1.084581 2.712291 10 C 1.509178 2.335453 2.335452 1.509183 1.089566 11 C 2.227130 2.794034 3.127459 2.866958 2.771464 12 C 2.867034 3.127474 2.793943 2.226968 2.771456 13 C 3.858829 4.375294 3.879718 2.852513 2.799477 14 C 4.163624 5.066737 4.877471 3.772078 2.705955 15 C 3.772187 4.877520 5.066696 4.163521 2.705936 16 C 2.852640 3.879782 4.375263 3.858735 2.799444 17 H 2.533050 2.733871 3.312448 3.491618 3.708773 18 H 3.491697 3.312474 2.733788 2.532920 3.708785 19 H 5.122964 6.040463 5.741889 4.520738 3.379655 20 H 4.520834 5.741935 6.040427 5.122870 3.379625 21 O 4.839453 5.162715 4.374876 3.318961 3.666231 22 O 3.319071 4.374947 5.162699 4.839374 3.666174 23 H 2.127453 2.771633 2.771623 2.127447 1.767998 6 7 8 9 10 6 H 0.000000 7 H 2.656190 0.000000 8 H 4.327389 2.658527 0.000000 9 H 4.390009 4.327387 2.656185 0.000000 10 C 2.295604 3.381930 3.381930 2.295599 0.000000 11 C 2.676420 3.414508 3.925345 3.654437 2.720000 12 C 3.654514 3.925386 3.414393 2.676262 2.719966 13 C 4.567450 5.284409 4.489543 2.834250 3.204216 14 C 4.573068 5.973404 5.666337 3.874427 3.517829 15 C 3.874564 5.666413 5.973340 4.572948 3.517830 16 C 2.834411 4.489639 5.284357 4.567350 3.204224 17 H 2.839714 3.008158 3.961368 4.362849 3.453106 18 H 4.362925 3.961418 3.008034 2.839579 3.453090 19 H 5.522224 6.988267 6.492704 4.411744 4.288726 20 H 4.411874 6.492780 6.988210 5.522112 4.288726 21 O 5.650814 6.083641 4.768757 2.892849 4.002101 22 O 2.893005 4.768868 6.083610 5.650728 4.002106 23 H 2.707015 3.729177 3.729163 2.706960 1.102752 11 12 13 14 15 11 C 0.000000 12 C 1.410564 0.000000 13 C 2.513604 1.482063 0.000000 14 C 2.886822 2.537279 1.490898 0.000000 15 C 2.537273 2.886819 2.479981 1.344117 0.000000 16 C 1.482053 2.513601 2.922024 2.479987 1.490900 17 H 1.084044 2.168029 3.457915 3.911601 3.455644 18 H 2.168021 1.084045 2.157458 3.455639 3.911589 19 H 3.972039 3.497563 2.191346 1.087252 2.135258 20 H 3.497554 3.972036 3.484798 2.135258 1.087252 21 O 3.638304 2.380431 1.228214 2.361024 3.576116 22 O 2.380428 3.638307 4.146288 3.576119 2.361023 23 H 3.787621 3.787560 4.178669 4.421422 4.421445 16 17 18 19 20 16 C 0.000000 17 H 2.157461 0.000000 18 H 3.457905 2.499127 0.000000 19 H 3.484803 4.994496 4.320376 0.000000 20 H 2.191346 4.320379 4.994485 2.512587 0.000000 21 O 4.146284 4.492697 2.602096 2.580079 4.488030 22 O 1.228216 2.602109 4.492697 4.488031 2.580070 23 H 4.178725 4.436970 4.436916 5.060703 5.060737 21 22 23 21 O 0.000000 22 O 5.367230 0.000000 23 H 4.843338 4.843417 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.542903 1.155534 0.495565 2 6 0 -2.610491 0.699926 -0.297543 3 6 0 -2.610424 -0.699994 -0.297572 4 6 0 -1.542778 -1.155537 0.495504 5 1 0 -0.118581 0.000050 1.745235 6 1 0 -1.357541 2.195007 0.743459 7 1 0 -3.244836 1.329212 -0.913001 8 1 0 -3.244713 -1.329315 -0.913053 9 1 0 -1.357372 -2.195002 0.743404 10 6 0 -1.145560 0.000000 1.381272 11 6 0 0.112162 0.705282 -0.925049 12 6 0 0.112149 -0.705282 -0.925015 13 6 0 1.193627 -1.461003 -0.249885 14 6 0 2.198110 -0.672039 0.519092 15 6 0 2.198101 0.672078 0.519080 16 6 0 1.193609 1.461021 -0.249912 17 1 0 -0.353350 1.249554 -1.738817 18 1 0 -0.353334 -1.249572 -1.738789 19 1 0 2.942056 -1.256265 1.055134 20 1 0 2.942037 1.256322 1.055115 21 8 0 1.288858 -2.683604 -0.318345 22 8 0 1.288825 2.683626 -0.318369 23 1 0 -1.809430 -0.000068 2.261804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239003 0.8901402 0.5919987 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.7925425623 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= 5.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\EXO\exo ts dft pop=full gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000004 0.003366 0.000034 Ang= -0.39 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) = -575.526489115 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0093 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 0.000338094 0.000189412 0.000102108 2 6 -0.000044226 0.000242510 0.000226149 3 6 -0.000041349 -0.000242940 0.000227164 4 6 0.000338255 -0.000187213 0.000104320 5 1 0.000005975 0.000000289 -0.000017790 6 1 0.000106498 0.000031006 0.000029088 7 1 -0.000074811 0.000029473 -0.000048484 8 1 -0.000074871 -0.000029533 -0.000048321 9 1 0.000106903 -0.000031055 0.000028658 10 6 -0.000092504 -0.000000409 -0.000062913 11 6 0.000139340 -0.000197629 -0.000260157 12 6 0.000141203 0.000197418 -0.000262435 13 6 -0.000098230 0.000249434 0.000036003 14 6 -0.000075386 -0.000086574 0.000028296 15 6 -0.000075473 0.000086745 0.000028500 16 6 -0.000095619 -0.000250322 0.000036269 17 1 -0.000048977 0.000067216 0.000105472 18 1 -0.000050506 -0.000067399 0.000104879 19 1 0.000035693 -0.000070128 0.000053105 20 1 0.000035510 0.000070218 0.000053069 21 8 -0.000235455 -0.000459711 -0.000168802 22 8 -0.000236343 0.000459556 -0.000169264 23 1 -0.000003721 -0.000000365 -0.000124915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459711 RMS 0.000156549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430081 RMS 0.000105272 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 --- -0.02867 0.00250 0.00489 0.00586 0.00900 Eigenvalues --- 0.01189 0.01233 0.01467 0.01500 0.01932 Eigenvalues --- 0.02051 0.02163 0.02254 0.02985 0.03149 Eigenvalues --- 0.03171 0.03729 0.03847 0.03968 0.04206 Eigenvalues --- 0.04439 0.05056 0.05271 0.05551 0.05596 Eigenvalues --- 0.06615 0.07574 0.07978 0.08822 0.09196 Eigenvalues --- 0.10190 0.10449 0.10939 0.11757 0.14594 Eigenvalues --- 0.15662 0.15753 0.17462 0.20100 0.21158 Eigenvalues --- 0.22441 0.24157 0.25027 0.28170 0.30275 Eigenvalues --- 0.30361 0.30956 0.31686 0.33093 0.33810 Eigenvalues --- 0.34492 0.34507 0.35024 0.35088 0.38199 Eigenvalues --- 0.38216 0.38354 0.38697 0.39891 0.42582 Eigenvalues --- 0.59050 0.87808 0.88053 Eigenvectors required to have negative eigenvalues: R11 R4 D7 D35 D58 1 0.56156 0.56126 -0.14991 0.14991 -0.14967 D60 D73 D67 D37 D9 1 0.14962 0.12103 -0.12093 0.10969 -0.10969 RFO step: Lambda0=2.710231329D-06 Lambda=-4.45596868D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00740228 RMS(Int)= 0.00004729 Iteration 2 RMS(Cart)= 0.00005948 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65662 -0.00018 0.00000 0.00056 0.00056 2.65718 R2 2.04956 -0.00004 0.00000 0.00004 0.00004 2.04960 R3 2.85193 -0.00017 0.00000 -0.00039 -0.00040 2.85153 R4 4.20867 0.00032 0.00000 -0.00250 -0.00250 4.20616 R5 2.64547 -0.00028 0.00000 -0.00163 -0.00162 2.64385 R6 2.05032 -0.00003 0.00000 -0.00008 -0.00008 2.05024 R7 2.65663 -0.00018 0.00000 0.00056 0.00056 2.65719 R8 2.05032 -0.00003 0.00000 -0.00008 -0.00008 2.05024 R9 2.04956 -0.00004 0.00000 0.00004 0.00004 2.04960 R10 2.85194 -0.00017 0.00000 -0.00040 -0.00040 2.85154 R11 4.20836 0.00032 0.00000 -0.00235 -0.00236 4.20601 R12 2.05898 -0.00002 0.00000 -0.00020 -0.00020 2.05878 R13 2.08390 -0.00010 0.00000 -0.00033 -0.00033 2.08357 R14 2.66558 0.00001 0.00000 0.00159 0.00157 2.66715 R15 2.80067 0.00023 0.00000 0.00071 0.00070 2.80138 R16 2.04855 -0.00014 0.00000 -0.00035 -0.00035 2.04819 R17 2.80069 0.00023 0.00000 0.00070 0.00070 2.80139 R18 2.04855 -0.00014 0.00000 -0.00035 -0.00035 2.04819 R19 2.81739 0.00000 0.00000 -0.00008 -0.00008 2.81731 R20 2.32099 -0.00043 0.00000 -0.00056 -0.00056 2.32042 R21 2.54001 -0.00029 0.00000 -0.00040 -0.00039 2.53962 R22 2.05461 -0.00003 0.00000 -0.00012 -0.00012 2.05449 R23 2.81739 0.00000 0.00000 -0.00008 -0.00008 2.81732 R24 2.05461 -0.00003 0.00000 -0.00012 -0.00012 2.05449 R25 2.32099 -0.00043 0.00000 -0.00057 -0.00057 2.32043 A1 2.17650 0.00000 0.00000 -0.00146 -0.00146 2.17504 A2 1.85760 -0.00001 0.00000 -0.00019 -0.00019 1.85741 A3 1.71021 0.00000 0.00000 0.00017 0.00017 1.71038 A4 2.15879 -0.00001 0.00000 -0.00040 -0.00041 2.15837 A5 1.78497 0.00000 0.00000 0.00341 0.00342 1.78839 A6 1.59470 0.00003 0.00000 0.00068 0.00068 1.59538 A7 1.90082 0.00002 0.00000 0.00004 0.00004 1.90085 A8 2.18468 -0.00001 0.00000 -0.00025 -0.00025 2.18442 A9 2.18954 -0.00001 0.00000 0.00000 0.00000 2.18954 A10 1.90082 0.00002 0.00000 0.00004 0.00003 1.90085 A11 2.18954 -0.00001 0.00000 0.00000 0.00000 2.18954 A12 2.18468 -0.00001 0.00000 -0.00025 -0.00025 2.18442 A13 2.17648 0.00000 0.00000 -0.00145 -0.00145 2.17503 A14 1.85759 -0.00001 0.00000 -0.00018 -0.00019 1.85741 A15 1.71025 0.00000 0.00000 0.00015 0.00015 1.71040 A16 2.15877 -0.00001 0.00000 -0.00039 -0.00040 2.15837 A17 1.78496 0.00000 0.00000 0.00342 0.00342 1.78838 A18 1.59478 0.00003 0.00000 0.00064 0.00064 1.59541 A19 1.74417 -0.00001 0.00000 -0.00026 -0.00025 1.74392 A20 2.03104 0.00003 0.00000 0.00004 0.00004 2.03108 A21 1.88616 -0.00004 0.00000 -0.00033 -0.00033 1.88583 A22 2.03105 0.00003 0.00000 0.00004 0.00004 2.03108 A23 1.88615 -0.00004 0.00000 -0.00032 -0.00032 1.88582 A24 1.87622 0.00003 0.00000 0.00070 0.00071 1.87693 A25 1.77434 -0.00005 0.00000 -0.00019 -0.00019 1.77415 A26 1.71995 0.00021 0.00000 0.00543 0.00545 1.72540 A27 1.62904 -0.00003 0.00000 0.00228 0.00227 1.63131 A28 2.10589 -0.00013 0.00000 -0.00145 -0.00149 2.10440 A29 2.09681 0.00001 0.00000 -0.00080 -0.00080 2.09601 A30 1.98154 0.00006 0.00000 -0.00118 -0.00118 1.98036 A31 1.77441 -0.00005 0.00000 -0.00022 -0.00022 1.77419 A32 1.71995 0.00021 0.00000 0.00543 0.00544 1.72540 A33 1.62906 -0.00003 0.00000 0.00228 0.00227 1.63133 A34 2.10588 -0.00013 0.00000 -0.00145 -0.00149 2.10439 A35 2.09680 0.00001 0.00000 -0.00079 -0.00079 2.09601 A36 1.98152 0.00006 0.00000 -0.00117 -0.00117 1.98035 A37 2.04514 0.00014 0.00000 0.00085 0.00078 2.04593 A38 2.13977 0.00007 0.00000 -0.00045 -0.00042 2.13935 A39 2.09819 -0.00022 0.00000 -0.00043 -0.00040 2.09779 A40 2.12843 -0.00002 0.00000 -0.00088 -0.00093 2.12750 A41 2.01634 0.00007 0.00000 0.00079 0.00081 2.01714 A42 2.13809 -0.00006 0.00000 -0.00002 0.00000 2.13809 A43 2.12843 -0.00002 0.00000 -0.00088 -0.00093 2.12750 A44 2.13809 -0.00006 0.00000 -0.00002 0.00000 2.13809 A45 2.01633 0.00008 0.00000 0.00079 0.00081 2.01714 A46 2.04514 0.00014 0.00000 0.00084 0.00078 2.04592 A47 2.13978 0.00007 0.00000 -0.00045 -0.00042 2.13936 A48 2.09818 -0.00022 0.00000 -0.00042 -0.00039 2.09778 D1 -3.04227 0.00005 0.00000 0.00409 0.00409 -3.03819 D2 0.23026 0.00006 0.00000 0.00584 0.00584 0.23610 D3 -0.33368 0.00002 0.00000 -0.00056 -0.00056 -0.33424 D4 2.93886 0.00003 0.00000 0.00119 0.00119 2.94005 D5 1.30372 0.00005 0.00000 0.00017 0.00017 1.30389 D6 -1.70693 0.00006 0.00000 0.00193 0.00193 -1.70500 D7 0.50261 -0.00004 0.00000 0.00080 0.00080 0.50341 D8 2.70462 0.00001 0.00000 0.00068 0.00068 2.70530 D9 -1.46702 0.00003 0.00000 0.00138 0.00137 -1.46565 D10 -3.06646 -0.00006 0.00000 -0.00412 -0.00412 -3.07058 D11 -0.86444 -0.00002 0.00000 -0.00424 -0.00424 -0.86868 D12 1.24710 0.00000 0.00000 -0.00355 -0.00355 1.24356 D13 -1.22076 -0.00005 0.00000 0.00043 0.00044 -1.22032 D14 0.98126 0.00000 0.00000 0.00032 0.00032 0.98158 D15 3.09280 0.00002 0.00000 0.00101 0.00101 3.09381 D16 -1.19918 0.00001 0.00000 0.00003 0.00003 -1.19916 D17 2.92179 0.00010 0.00000 -0.00025 -0.00022 2.92157 D18 0.92501 0.00001 0.00000 -0.00020 -0.00020 0.92481 D19 2.84588 0.00001 0.00000 0.00035 0.00034 2.84622 D20 0.68367 0.00009 0.00000 0.00007 0.00009 0.68376 D21 -1.31311 0.00001 0.00000 0.00011 0.00011 -1.31300 D22 0.66490 0.00001 0.00000 -0.00004 -0.00005 0.66485 D23 -1.49731 0.00009 0.00000 -0.00032 -0.00030 -1.49761 D24 2.78909 0.00001 0.00000 -0.00028 -0.00028 2.78881 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 -3.01020 0.00001 0.00000 0.00179 0.00179 -3.00841 D27 3.01018 -0.00001 0.00000 -0.00178 -0.00178 3.00840 D28 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D29 3.04219 -0.00005 0.00000 -0.00404 -0.00404 3.03815 D30 0.33370 -0.00002 0.00000 0.00056 0.00056 0.33426 D31 -1.30379 -0.00005 0.00000 -0.00013 -0.00013 -1.30392 D32 -0.23035 -0.00006 0.00000 -0.00580 -0.00579 -0.23615 D33 -2.93885 -0.00003 0.00000 -0.00120 -0.00120 -2.94005 D34 1.70685 -0.00006 0.00000 -0.00188 -0.00188 1.70496 D35 -0.50261 0.00004 0.00000 -0.00080 -0.00080 -0.50341 D36 -2.70462 -0.00001 0.00000 -0.00069 -0.00069 -2.70531 D37 1.46702 -0.00003 0.00000 -0.00138 -0.00138 1.46564 D38 3.06656 0.00006 0.00000 0.00407 0.00407 3.07062 D39 0.86454 0.00002 0.00000 0.00418 0.00418 0.86873 D40 -1.24699 0.00000 0.00000 0.00349 0.00349 -1.24351 D41 1.22082 0.00005 0.00000 -0.00046 -0.00047 1.22035 D42 -0.98119 0.00000 0.00000 -0.00035 -0.00035 -0.98155 D43 -3.09273 -0.00002 0.00000 -0.00105 -0.00105 -3.09378 D44 1.19920 -0.00001 0.00000 -0.00004 -0.00004 1.19916 D45 -2.92177 -0.00010 0.00000 0.00023 0.00021 -2.92156 D46 -0.92500 -0.00001 0.00000 0.00019 0.00019 -0.92481 D47 -2.84588 -0.00001 0.00000 -0.00035 -0.00035 -2.84622 D48 -0.68366 -0.00009 0.00000 -0.00008 -0.00010 -0.68376 D49 1.31311 -0.00001 0.00000 -0.00012 -0.00012 1.31299 D50 -0.66489 -0.00001 0.00000 0.00004 0.00004 -0.66485 D51 1.49733 -0.00009 0.00000 0.00031 0.00029 1.49762 D52 -2.78908 -0.00001 0.00000 0.00027 0.00027 -2.78881 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.87422 -0.00017 0.00000 -0.00594 -0.00594 -1.88016 D55 1.76055 -0.00006 0.00000 0.00234 0.00234 1.76289 D56 1.87417 0.00017 0.00000 0.00597 0.00597 1.88014 D57 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D58 -2.64847 0.00011 0.00000 0.00831 0.00831 -2.64016 D59 -1.76050 0.00006 0.00000 -0.00235 -0.00235 -1.76285 D60 2.64847 -0.00011 0.00000 -0.00829 -0.00829 2.64018 D61 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D62 1.81276 -0.00006 0.00000 -0.01527 -0.01527 1.79749 D63 -1.34300 -0.00012 0.00000 -0.01756 -0.01756 -1.36056 D64 -0.09085 -0.00010 0.00000 -0.01820 -0.01820 -0.10905 D65 3.03658 -0.00016 0.00000 -0.02049 -0.02049 3.01609 D66 -2.76961 0.00002 0.00000 -0.01050 -0.01050 -2.78011 D67 0.35781 -0.00005 0.00000 -0.01279 -0.01279 0.34502 D68 -1.81277 0.00006 0.00000 0.01527 0.01527 -1.79750 D69 1.34299 0.00012 0.00000 0.01755 0.01755 1.36054 D70 0.09092 0.00010 0.00000 0.01816 0.01816 0.10908 D71 -3.03651 0.00016 0.00000 0.02044 0.02044 -3.01607 D72 2.76959 -0.00002 0.00000 0.01049 0.01049 2.78008 D73 -0.35784 0.00004 0.00000 0.01278 0.01278 -0.34506 D74 -0.09215 -0.00010 0.00000 -0.01846 -0.01846 -0.11061 D75 3.07654 -0.00006 0.00000 -0.01409 -0.01409 3.06245 D76 3.03563 -0.00016 0.00000 -0.02068 -0.02068 3.01495 D77 -0.07886 -0.00012 0.00000 -0.01632 -0.01632 -0.09517 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -3.11259 0.00004 0.00000 0.00466 0.00466 -3.10793 D80 3.11259 -0.00004 0.00000 -0.00466 -0.00466 3.10793 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.09213 0.00010 0.00000 0.01847 0.01847 0.11060 D83 -3.03565 0.00016 0.00000 0.02070 0.02071 -3.01494 D84 -3.07656 0.00006 0.00000 0.01410 0.01410 -3.06246 D85 0.07884 0.00012 0.00000 0.01633 0.01633 0.09518 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.045513 0.001800 NO RMS Displacement 0.007402 0.001200 NO Predicted change in Energy=-2.106269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502982 -1.154998 0.530560 2 6 0 2.598704 -0.699057 -0.223554 3 6 0 2.598428 0.700007 -0.223544 4 6 0 1.502513 1.155505 0.530566 5 1 0 0.035318 -0.000050 1.729094 6 1 0 1.312221 -2.194611 0.773810 7 1 0 3.253909 -1.328199 -0.816836 8 1 0 3.253384 1.329417 -0.816817 9 1 0 1.311363 2.195039 0.773849 10 6 0 1.074432 0.000162 1.401727 11 6 0 -0.098963 -0.705704 -0.947993 12 6 0 -0.099204 0.705693 -0.947950 13 6 0 -1.209478 1.459494 -0.318123 14 6 0 -2.231865 0.671538 0.427870 15 6 0 -2.231623 -0.672373 0.427839 16 6 0 -1.208955 -1.459929 -0.318196 17 1 0 0.393958 -1.249043 -1.745838 18 1 0 0.393500 1.249244 -1.745786 19 1 0 -2.990446 1.255593 0.943053 20 1 0 -2.989994 -1.256725 0.942994 21 8 0 -1.314544 2.679633 -0.407537 22 8 0 -1.313593 -2.680103 -0.407667 23 1 0 1.707269 0.000290 2.304609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406122 0.000000 3 C 2.282481 1.399064 0.000000 4 C 2.310502 2.282483 1.406126 0.000000 5 H 2.219104 3.297331 3.297334 2.219108 0.000000 6 H 1.084600 2.210533 3.320822 3.364321 2.712774 7 H 2.216127 1.084941 2.212526 3.324404 4.313359 8 H 3.324402 2.212526 1.084941 2.216131 4.313362 9 H 3.364321 3.320821 2.210532 1.084600 2.712785 10 C 1.508967 2.335349 2.335349 1.508971 1.089461 11 C 2.225806 2.793253 3.126783 2.866175 2.771782 12 C 2.866211 3.126785 2.793209 2.225722 2.771775 13 C 3.861770 4.378416 3.884059 2.857897 2.805509 14 C 4.158829 5.063327 4.874103 3.767008 2.698950 15 C 3.767061 4.874124 5.063311 4.158781 2.698945 16 C 2.857967 3.884090 4.378407 3.861729 2.805505 17 H 2.533924 2.735094 3.312984 3.491813 3.709954 18 H 3.491859 3.313003 2.735067 2.533865 3.709962 19 H 5.115857 6.034918 5.736300 4.512964 3.368939 20 H 4.513013 5.736321 6.034904 5.115815 3.368931 21 O 4.850039 5.173288 4.389092 3.337487 3.683480 22 O 3.337561 4.389136 5.173293 4.850013 3.683476 23 H 2.126893 2.770443 2.770438 2.126893 1.768231 6 7 8 9 10 6 H 0.000000 7 H 2.655368 0.000000 8 H 4.326313 2.657616 0.000000 9 H 4.389650 4.326312 2.655365 0.000000 10 C 2.295180 3.381817 3.381818 2.295180 0.000000 11 C 2.678226 3.412690 3.923921 3.656237 2.719612 12 C 3.656275 3.923936 3.412635 2.678142 2.719592 13 C 4.572063 5.285997 4.492521 2.843953 3.209949 14 C 4.571108 5.970088 5.663039 3.872367 3.511515 15 C 3.872432 5.663071 5.970061 4.571053 3.511518 16 C 2.844040 4.492566 5.285976 4.572019 3.209962 17 H 2.843578 3.008093 3.960789 4.364878 3.454088 18 H 4.364923 3.960820 3.008047 2.843512 3.454086 19 H 5.517744 6.983206 6.487527 4.406444 4.278986 20 H 4.406507 6.487560 6.983182 5.517695 4.278990 21 O 5.661602 6.091060 4.780854 2.919913 4.019976 22 O 2.920016 4.780914 6.091053 5.661571 4.019999 23 H 2.704996 3.728324 3.728317 2.704975 1.102579 11 12 13 14 15 11 C 0.000000 12 C 1.411397 0.000000 13 C 2.513575 1.482432 0.000000 14 C 2.887744 2.538167 1.490858 0.000000 15 C 2.538161 2.887744 2.479132 1.343911 0.000000 16 C 1.482424 2.513574 2.919423 2.479135 1.490859 17 H 1.083857 2.168139 3.456233 3.912619 3.457036 18 H 2.168136 1.083857 2.156841 3.457031 3.912611 19 H 3.972835 3.498223 2.191800 1.087189 2.135021 20 H 3.498216 3.972835 3.484035 2.135020 1.087189 21 O 3.637340 2.380239 1.227915 2.360472 3.574190 22 O 2.380237 3.637342 4.141874 3.574191 2.360472 23 H 3.786863 3.786830 4.185142 4.414692 4.414704 16 17 18 19 20 16 C 0.000000 17 H 2.156842 0.000000 18 H 3.456225 2.498287 0.000000 19 H 3.484038 4.995752 4.322150 0.000000 20 H 2.191801 4.322154 4.995743 2.512319 0.000000 21 O 4.141873 4.488266 2.598911 2.580820 4.486199 22 O 1.227916 2.598916 4.488262 4.486200 2.580816 23 H 4.185178 4.437538 4.437519 5.049570 5.049591 21 22 23 21 O 0.000000 22 O 5.359736 0.000000 23 H 4.864769 4.864829 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.546145 1.155256 0.495745 2 6 0 -2.612631 0.699532 -0.299302 3 6 0 -2.612610 -0.699532 -0.299321 4 6 0 -1.546096 -1.155246 0.495702 5 1 0 -0.125092 0.000015 1.748921 6 1 0 -1.364535 2.194829 0.746068 7 1 0 -3.244803 1.328806 -0.916933 8 1 0 -3.244763 -1.328809 -0.916970 9 1 0 -1.364477 -2.194821 0.746015 10 6 0 -1.151074 -0.000001 1.382471 11 6 0 0.110517 0.705702 -0.921148 12 6 0 0.110500 -0.705695 -0.921136 13 6 0 1.196010 -1.459712 -0.249772 14 6 0 2.189581 -0.671960 0.534395 15 6 0 2.189585 0.671952 0.534393 16 6 0 1.196021 1.459711 -0.249781 17 1 0 -0.351764 1.249148 -1.737058 18 1 0 -0.351762 -1.249139 -1.737059 19 1 0 2.928020 -1.256165 1.077895 20 1 0 2.928026 1.256154 1.077891 21 8 0 1.304163 -2.679869 -0.335180 22 8 0 1.304191 2.679867 -0.335194 23 1 0 -1.817622 -0.000033 2.260761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239335 0.8872997 0.5917836 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5875005801 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= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\EXO\exo ts dft pop=full gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000809 0.000006 Ang= -0.09 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) = -575.526509420 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0093 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 0.000071754 0.000009030 0.000024074 2 6 -0.000084342 -0.000083400 0.000008994 3 6 -0.000084617 0.000083229 0.000009153 4 6 0.000072764 -0.000008662 0.000024673 5 1 -0.000003985 -0.000000007 0.000006212 6 1 0.000000249 0.000006314 -0.000010054 7 1 -0.000001797 0.000000823 0.000003016 8 1 -0.000001766 -0.000000816 0.000003055 9 1 0.000000364 -0.000006379 -0.000009977 10 6 -0.000040814 0.000000102 -0.000016865 11 6 0.000035153 -0.000035149 -0.000007173 12 6 0.000034074 0.000035198 -0.000007642 13 6 0.000021580 0.000055726 -0.000002433 14 6 -0.000023599 -0.000033658 -0.000006994 15 6 -0.000023673 0.000033608 -0.000007020 16 6 0.000021591 -0.000055990 -0.000002185 17 1 0.000038341 -0.000004986 -0.000003687 18 1 0.000038305 0.000004950 -0.000003667 19 1 -0.000007863 -0.000007015 -0.000000592 20 1 -0.000007889 0.000007020 -0.000000581 21 8 -0.000031666 -0.000073350 -0.000004293 22 8 -0.000031608 0.000073377 -0.000004274 23 1 0.000009443 0.000000034 0.000008262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084617 RMS 0.000032806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075461 RMS 0.000020279 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02863 0.00250 0.00488 0.00561 0.00900 Eigenvalues --- 0.01190 0.01233 0.01467 0.01498 0.01930 Eigenvalues --- 0.02051 0.02163 0.02253 0.02986 0.03149 Eigenvalues --- 0.03171 0.03728 0.03846 0.03968 0.04206 Eigenvalues --- 0.04438 0.05056 0.05271 0.05549 0.05587 Eigenvalues --- 0.06615 0.07583 0.07974 0.08822 0.09194 Eigenvalues --- 0.10189 0.10448 0.10937 0.11756 0.14593 Eigenvalues --- 0.15660 0.15745 0.17447 0.20099 0.21158 Eigenvalues --- 0.22436 0.24135 0.25027 0.28169 0.30268 Eigenvalues --- 0.30358 0.30957 0.31672 0.33093 0.33810 Eigenvalues --- 0.34492 0.34507 0.35024 0.35087 0.38198 Eigenvalues --- 0.38216 0.38353 0.38697 0.39882 0.42580 Eigenvalues --- 0.59044 0.87803 0.88050 Eigenvectors required to have negative eigenvalues: R11 R4 D7 D35 D58 1 0.56192 0.56163 -0.14961 0.14961 -0.14929 D60 D73 D67 D37 D9 1 0.14924 0.12182 -0.12173 0.10950 -0.10950 RFO step: Lambda0=5.582402303D-09 Lambda=-4.96566857D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055481 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65718 -0.00008 0.00000 -0.00012 -0.00012 2.65706 R2 2.04960 -0.00001 0.00000 -0.00002 -0.00002 2.04958 R3 2.85153 0.00001 0.00000 0.00000 0.00000 2.85154 R4 4.20616 -0.00002 0.00000 -0.00063 -0.00063 4.20554 R5 2.64385 0.00006 0.00000 0.00011 0.00011 2.64396 R6 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R7 2.65719 -0.00008 0.00000 -0.00013 -0.00013 2.65706 R8 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R9 2.04960 -0.00001 0.00000 -0.00002 -0.00002 2.04958 R10 2.85154 0.00001 0.00000 0.00000 0.00000 2.85154 R11 4.20601 -0.00002 0.00000 -0.00050 -0.00050 4.20551 R12 2.05878 0.00000 0.00000 0.00001 0.00001 2.05879 R13 2.08357 0.00001 0.00000 0.00005 0.00005 2.08362 R14 2.66715 0.00004 0.00000 0.00020 0.00020 2.66735 R15 2.80138 0.00003 0.00000 0.00009 0.00009 2.80147 R16 2.04819 0.00002 0.00000 0.00004 0.00004 2.04824 R17 2.80139 0.00003 0.00000 0.00008 0.00008 2.80147 R18 2.04819 0.00002 0.00000 0.00004 0.00004 2.04824 R19 2.81731 0.00002 0.00000 0.00007 0.00007 2.81738 R20 2.32042 -0.00007 0.00000 -0.00009 -0.00009 2.32033 R21 2.53962 -0.00006 0.00000 -0.00010 -0.00010 2.53952 R22 2.05449 0.00000 0.00000 0.00001 0.00001 2.05450 R23 2.81732 0.00002 0.00000 0.00006 0.00006 2.81738 R24 2.05449 0.00000 0.00000 0.00001 0.00001 2.05450 R25 2.32043 -0.00007 0.00000 -0.00009 -0.00009 2.32033 A1 2.17504 0.00000 0.00000 -0.00003 -0.00003 2.17502 A2 1.85741 0.00001 0.00000 0.00010 0.00010 1.85751 A3 1.71038 -0.00005 0.00000 -0.00058 -0.00058 1.70980 A4 2.15837 0.00000 0.00000 0.00005 0.00005 2.15842 A5 1.78839 0.00001 0.00000 0.00009 0.00009 1.78848 A6 1.59538 0.00002 0.00000 0.00021 0.00021 1.59559 A7 1.90085 0.00000 0.00000 -0.00001 -0.00001 1.90085 A8 2.18442 0.00000 0.00000 0.00000 0.00000 2.18443 A9 2.18954 0.00000 0.00000 -0.00002 -0.00002 2.18951 A10 1.90085 0.00000 0.00000 -0.00001 -0.00001 1.90085 A11 2.18954 0.00000 0.00000 -0.00002 -0.00002 2.18951 A12 2.18442 0.00000 0.00000 0.00000 0.00000 2.18443 A13 2.17503 0.00000 0.00000 -0.00002 -0.00002 2.17502 A14 1.85741 0.00001 0.00000 0.00011 0.00011 1.85751 A15 1.71040 -0.00005 0.00000 -0.00060 -0.00060 1.70980 A16 2.15837 0.00000 0.00000 0.00005 0.00005 2.15842 A17 1.78838 0.00001 0.00000 0.00009 0.00009 1.78848 A18 1.59541 0.00002 0.00000 0.00018 0.00018 1.59559 A19 1.74392 0.00000 0.00000 0.00000 0.00000 1.74391 A20 2.03108 0.00000 0.00000 0.00002 0.00002 2.03111 A21 1.88583 0.00000 0.00000 -0.00007 -0.00007 1.88576 A22 2.03108 0.00000 0.00000 0.00002 0.00002 2.03111 A23 1.88582 0.00000 0.00000 -0.00006 -0.00006 1.88576 A24 1.87693 0.00000 0.00000 0.00006 0.00006 1.87699 A25 1.77415 0.00000 0.00000 0.00002 0.00002 1.77417 A26 1.72540 0.00003 0.00000 0.00050 0.00050 1.72590 A27 1.63131 -0.00002 0.00000 -0.00008 -0.00008 1.63123 A28 2.10440 -0.00002 0.00000 -0.00014 -0.00014 2.10425 A29 2.09601 0.00001 0.00000 -0.00007 -0.00007 2.09594 A30 1.98036 0.00001 0.00000 0.00002 0.00002 1.98038 A31 1.77419 0.00000 0.00000 -0.00001 -0.00001 1.77418 A32 1.72540 0.00003 0.00000 0.00049 0.00049 1.72589 A33 1.63133 -0.00002 0.00000 -0.00011 -0.00011 1.63123 A34 2.10439 -0.00002 0.00000 -0.00013 -0.00013 2.10426 A35 2.09601 0.00001 0.00000 -0.00007 -0.00007 2.09594 A36 1.98035 0.00001 0.00000 0.00003 0.00003 1.98038 A37 2.04593 0.00002 0.00000 0.00010 0.00010 2.04603 A38 2.13935 0.00002 0.00000 0.00005 0.00005 2.13940 A39 2.09779 -0.00005 0.00000 -0.00016 -0.00016 2.09763 A40 2.12750 0.00000 0.00000 -0.00007 -0.00007 2.12743 A41 2.01714 0.00001 0.00000 0.00008 0.00008 2.01722 A42 2.13809 -0.00001 0.00000 -0.00001 -0.00001 2.13808 A43 2.12750 0.00000 0.00000 -0.00008 -0.00008 2.12743 A44 2.13809 -0.00001 0.00000 -0.00001 -0.00001 2.13808 A45 2.01714 0.00001 0.00000 0.00008 0.00008 2.01722 A46 2.04592 0.00002 0.00000 0.00010 0.00010 2.04603 A47 2.13936 0.00002 0.00000 0.00004 0.00004 2.13940 A48 2.09778 -0.00005 0.00000 -0.00015 -0.00015 2.09763 D1 -3.03819 -0.00001 0.00000 -0.00011 -0.00011 -3.03830 D2 0.23610 -0.00001 0.00000 0.00009 0.00009 0.23619 D3 -0.33424 0.00001 0.00000 0.00018 0.00018 -0.33406 D4 2.94005 0.00001 0.00000 0.00038 0.00038 2.94043 D5 1.30389 0.00002 0.00000 0.00024 0.00024 1.30413 D6 -1.70500 0.00002 0.00000 0.00044 0.00044 -1.70456 D7 0.50341 -0.00002 0.00000 -0.00029 -0.00029 0.50311 D8 2.70530 -0.00002 0.00000 -0.00025 -0.00025 2.70505 D9 -1.46565 -0.00002 0.00000 -0.00020 -0.00020 -1.46585 D10 -3.07058 0.00000 0.00000 -0.00003 -0.00003 -3.07061 D11 -0.86868 0.00000 0.00000 0.00001 0.00001 -0.86867 D12 1.24356 0.00000 0.00000 0.00006 0.00006 1.24362 D13 -1.22032 0.00002 0.00000 0.00024 0.00024 -1.22008 D14 0.98158 0.00003 0.00000 0.00029 0.00029 0.98186 D15 3.09381 0.00003 0.00000 0.00033 0.00033 3.09415 D16 -1.19916 -0.00001 0.00000 -0.00017 -0.00017 -1.19932 D17 2.92157 0.00000 0.00000 -0.00019 -0.00019 2.92138 D18 0.92481 -0.00001 0.00000 -0.00026 -0.00026 0.92455 D19 2.84622 0.00000 0.00000 0.00006 0.00006 2.84628 D20 0.68376 0.00002 0.00000 0.00003 0.00003 0.68379 D21 -1.31300 0.00000 0.00000 -0.00004 -0.00004 -1.31304 D22 0.66485 -0.00001 0.00000 -0.00007 -0.00007 0.66478 D23 -1.49761 0.00001 0.00000 -0.00010 -0.00010 -1.49771 D24 2.78881 -0.00001 0.00000 -0.00016 -0.00016 2.78865 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -3.00841 0.00000 0.00000 0.00020 0.00020 -3.00821 D27 3.00840 0.00000 0.00000 -0.00019 -0.00019 3.00821 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.03815 0.00001 0.00000 0.00015 0.00015 3.03830 D30 0.33426 -0.00001 0.00000 -0.00020 -0.00020 0.33406 D31 -1.30392 -0.00002 0.00000 -0.00022 -0.00022 -1.30414 D32 -0.23615 0.00001 0.00000 -0.00004 -0.00004 -0.23619 D33 -2.94005 -0.00001 0.00000 -0.00039 -0.00039 -2.94043 D34 1.70496 -0.00002 0.00000 -0.00041 -0.00041 1.70455 D35 -0.50341 0.00002 0.00000 0.00030 0.00030 -0.50311 D36 -2.70531 0.00002 0.00000 0.00026 0.00026 -2.70505 D37 1.46564 0.00002 0.00000 0.00021 0.00021 1.46585 D38 3.07062 0.00000 0.00000 -0.00002 -0.00002 3.07061 D39 0.86873 0.00000 0.00000 -0.00006 -0.00006 0.86867 D40 -1.24351 0.00000 0.00000 -0.00011 -0.00011 -1.24362 D41 1.22035 -0.00002 0.00000 -0.00027 -0.00027 1.22008 D42 -0.98155 -0.00003 0.00000 -0.00031 -0.00031 -0.98186 D43 -3.09378 -0.00003 0.00000 -0.00036 -0.00036 -3.09414 D44 1.19916 0.00001 0.00000 0.00017 0.00017 1.19933 D45 -2.92156 0.00000 0.00000 0.00020 0.00020 -2.92136 D46 -0.92481 0.00001 0.00000 0.00027 0.00027 -0.92454 D47 -2.84622 0.00000 0.00000 -0.00005 -0.00005 -2.84627 D48 -0.68376 -0.00002 0.00000 -0.00002 -0.00002 -0.68378 D49 1.31299 0.00000 0.00000 0.00005 0.00005 1.31304 D50 -0.66485 0.00001 0.00000 0.00007 0.00007 -0.66477 D51 1.49762 -0.00001 0.00000 0.00010 0.00010 1.49772 D52 -2.78881 0.00001 0.00000 0.00018 0.00018 -2.78864 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.88016 -0.00002 0.00000 -0.00055 -0.00055 -1.88070 D55 1.76289 -0.00002 0.00000 -0.00016 -0.00016 1.76273 D56 1.88014 0.00002 0.00000 0.00057 0.00057 1.88070 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D58 -2.64016 0.00000 0.00000 0.00041 0.00041 -2.63975 D59 -1.76285 0.00002 0.00000 0.00011 0.00011 -1.76274 D60 2.64018 0.00000 0.00000 -0.00043 -0.00043 2.63975 D61 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D62 1.79749 0.00001 0.00000 -0.00082 -0.00082 1.79667 D63 -1.36056 0.00000 0.00000 -0.00109 -0.00109 -1.36165 D64 -0.10905 0.00000 0.00000 -0.00113 -0.00113 -0.11018 D65 3.01609 -0.00001 0.00000 -0.00140 -0.00140 3.01469 D66 -2.78011 0.00000 0.00000 -0.00068 -0.00068 -2.78079 D67 0.34502 -0.00001 0.00000 -0.00095 -0.00095 0.34408 D68 -1.79750 -0.00001 0.00000 0.00083 0.00083 -1.79667 D69 1.36054 0.00000 0.00000 0.00110 0.00110 1.36164 D70 0.10908 0.00000 0.00000 0.00110 0.00110 0.11018 D71 -3.01607 0.00001 0.00000 0.00137 0.00137 -3.01470 D72 2.78008 0.00000 0.00000 0.00071 0.00071 2.78080 D73 -0.34506 0.00001 0.00000 0.00099 0.00099 -0.34408 D74 -0.11061 0.00000 0.00000 -0.00113 -0.00113 -0.11174 D75 3.06245 0.00000 0.00000 -0.00086 -0.00086 3.06159 D76 3.01495 -0.00001 0.00000 -0.00140 -0.00140 3.01355 D77 -0.09517 -0.00001 0.00000 -0.00113 -0.00113 -0.09630 D78 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D79 -3.10793 0.00000 0.00000 0.00029 0.00029 -3.10764 D80 3.10793 0.00000 0.00000 -0.00028 -0.00028 3.10765 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.11060 0.00000 0.00000 0.00114 0.00114 0.11174 D83 -3.01494 0.00001 0.00000 0.00139 0.00139 -3.01355 D84 -3.06246 0.00000 0.00000 0.00087 0.00087 -3.06159 D85 0.09518 0.00001 0.00000 0.00113 0.00113 0.09630 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002904 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-2.454919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503009 -1.154992 0.530922 2 6 0 2.598315 -0.699081 -0.223694 3 6 0 2.598049 0.700040 -0.223672 4 6 0 1.502569 1.155510 0.530959 5 1 0 0.035581 -0.000039 1.729782 6 1 0 1.312326 -2.194612 0.774159 7 1 0 3.253114 -1.328202 -0.817443 8 1 0 3.252609 1.329430 -0.817400 9 1 0 1.311491 2.195050 0.774230 10 6 0 1.074627 0.000164 1.402181 11 6 0 -0.098477 -0.705760 -0.947649 12 6 0 -0.098733 0.705741 -0.947623 13 6 0 -1.209571 1.459388 -0.318509 14 6 0 -2.231690 0.671510 0.428004 15 6 0 -2.231448 -0.672348 0.427978 16 6 0 -1.209045 -1.459830 -0.318565 17 1 0 0.394691 -1.249047 -1.745409 18 1 0 0.394240 1.249237 -1.745361 19 1 0 -2.990196 1.255556 0.943317 20 1 0 -2.989744 -1.256688 0.943268 21 8 0 -1.315551 2.679315 -0.409073 22 8 0 -1.314587 -2.679791 -0.409176 23 1 0 1.707738 0.000270 2.304904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406057 0.000000 3 C 2.282470 1.399121 0.000000 4 C 2.310502 2.282470 1.406057 0.000000 5 H 2.219127 3.297322 3.297322 2.219127 0.000000 6 H 1.084590 2.210451 3.320808 3.364322 2.712830 7 H 2.216069 1.084939 2.212564 3.324368 4.313339 8 H 3.324368 2.212565 1.084939 2.216069 4.313339 9 H 3.364321 3.320808 2.210451 1.084590 2.712829 10 C 1.508969 2.335388 2.335388 1.508969 1.089467 11 C 2.225475 2.792283 3.125967 2.866000 2.772121 12 C 2.866007 3.125967 2.792270 2.225459 2.772123 13 C 3.861943 4.378125 3.883758 2.858259 2.806391 14 C 4.158687 5.062824 4.873590 3.766902 2.699282 15 C 3.766923 4.873603 5.062820 4.158673 2.699281 16 C 2.858284 3.883778 4.378129 3.861936 2.806387 17 H 2.533554 2.733869 3.312011 3.491582 3.710247 18 H 3.491582 3.312003 2.733849 2.533538 3.710248 19 H 5.115633 6.034400 5.735761 4.512759 3.369032 20 H 4.512781 5.735776 6.034398 5.115620 3.369030 21 O 4.850751 5.173614 4.389553 3.338779 3.684997 22 O 3.338809 4.389581 5.173625 4.850749 3.684992 23 H 2.126865 2.770564 2.770564 2.126864 1.768297 6 7 8 9 10 6 H 0.000000 7 H 2.655282 0.000000 8 H 4.326272 2.657631 0.000000 9 H 4.389662 4.326272 2.655283 0.000000 10 C 2.295202 3.381877 3.381877 2.295202 0.000000 11 C 2.677998 3.411385 3.922848 3.656169 2.719596 12 C 3.656183 3.922850 3.411369 2.677975 2.719594 13 C 4.572265 5.285372 4.491863 2.844473 3.210556 14 C 4.571054 5.969344 5.662281 3.872361 3.511618 15 C 3.872398 5.662300 5.969335 4.571026 3.511621 16 C 2.844515 4.491889 5.285372 4.572247 3.210562 17 H 2.843303 3.006322 3.959475 4.364734 3.454007 18 H 4.364741 3.959468 3.006296 2.843282 3.454002 19 H 5.517606 6.982479 6.486771 4.406331 4.278943 20 H 4.406371 6.486794 6.982473 5.517580 4.278947 21 O 5.662239 6.090949 4.780901 2.921655 4.021374 22 O 2.921704 4.780938 6.090959 5.662227 4.021383 23 H 2.705002 3.728549 3.728548 2.705001 1.102605 11 12 13 14 15 11 C 0.000000 12 C 1.411501 0.000000 13 C 2.513606 1.482475 0.000000 14 C 2.887888 2.538312 1.490893 0.000000 15 C 2.538313 2.887885 2.479067 1.343858 0.000000 16 C 1.482475 2.513604 2.919218 2.479068 1.490893 17 H 1.083880 2.168208 3.456200 3.912817 3.457282 18 H 2.168207 1.083879 2.156914 3.457281 3.912815 19 H 3.972978 3.498359 2.191889 1.087193 2.134968 20 H 3.498359 3.972976 3.483987 2.134968 1.087193 21 O 3.637316 2.380268 1.227866 2.360358 3.573957 22 O 2.380269 3.637314 4.141504 3.573957 2.360358 23 H 3.786818 3.786814 4.185930 4.415021 4.415026 16 17 18 19 20 16 C 0.000000 17 H 2.156914 0.000000 18 H 3.456199 2.498284 0.000000 19 H 3.483987 4.995973 4.322434 0.000000 20 H 2.191889 4.322434 4.995971 2.512244 0.000000 21 O 4.141504 4.488067 2.598879 2.580792 4.485963 22 O 1.227866 2.598880 4.488066 4.485963 2.580790 23 H 4.185941 4.437332 4.437323 5.049777 5.049785 21 22 23 21 O 0.000000 22 O 5.359106 0.000000 23 H 4.866542 4.866560 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.546400 1.155259 0.495967 2 6 0 -2.612299 0.699568 -0.299773 3 6 0 -2.612296 -0.699554 -0.299776 4 6 0 -1.546394 -1.155243 0.495961 5 1 0 -0.125846 0.000009 1.749740 6 1 0 -1.364913 2.194839 0.746307 7 1 0 -3.243925 1.328822 -0.917980 8 1 0 -3.243918 -1.328809 -0.917986 9 1 0 -1.364900 -2.194823 0.746296 10 6 0 -1.151680 0.000007 1.382858 11 6 0 0.110077 0.705754 -0.920638 12 6 0 0.110068 -0.705747 -0.920638 13 6 0 1.196035 -1.459614 -0.249751 14 6 0 2.189170 -0.671941 0.535116 15 6 0 2.189180 0.671917 0.535115 16 6 0 1.196056 1.459604 -0.249751 17 1 0 -0.352292 1.249149 -1.736563 18 1 0 -0.352309 -1.249135 -1.736562 19 1 0 2.927419 -1.256139 1.078890 20 1 0 2.927438 1.256105 1.078888 21 8 0 1.305155 -2.679559 -0.336250 22 8 0 1.305196 2.679547 -0.336252 23 1 0 -1.818667 0.000003 2.260848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239508 0.8871783 0.5918071 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5858528410 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= 5.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\EXO\exo ts dft pop=full gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000052 0.000002 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) = -575.526509581 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0093 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 -0.000004354 0.000003793 0.000006556 2 6 -0.000010424 0.000004734 0.000001904 3 6 -0.000009755 -0.000005013 0.000002090 4 6 -0.000004738 -0.000003212 0.000006627 5 1 -0.000003698 0.000000025 0.000000779 6 1 0.000000918 0.000000212 0.000001232 7 1 0.000003200 -0.000000019 0.000008422 8 1 0.000003179 0.000000022 0.000008424 9 1 0.000001299 -0.000000258 0.000001394 10 6 -0.000000824 -0.000000160 0.000004930 11 6 0.000009797 -0.000007724 0.000001724 12 6 0.000010738 0.000007763 0.000001877 13 6 -0.000000596 0.000003064 -0.000006236 14 6 -0.000000816 -0.000001795 -0.000007868 15 6 -0.000000761 0.000001922 -0.000007827 16 6 0.000000243 -0.000003360 -0.000006068 17 1 0.000009725 0.000000335 0.000002367 18 1 0.000009412 -0.000000303 0.000002047 19 1 -0.000003168 -0.000000453 -0.000010026 20 1 -0.000003183 0.000000465 -0.000010043 21 8 0.000000238 -0.000002270 -0.000003143 22 8 0.000000214 0.000002259 -0.000003191 23 1 -0.000006647 -0.000000026 0.000004028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010738 RMS 0.000004952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010901 RMS 0.000002905 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02889 0.00250 0.00488 0.00688 0.00900 Eigenvalues --- 0.01190 0.01233 0.01467 0.01500 0.01935 Eigenvalues --- 0.02051 0.02163 0.02251 0.02988 0.03149 Eigenvalues --- 0.03169 0.03728 0.03847 0.03968 0.04206 Eigenvalues --- 0.04438 0.05055 0.05271 0.05541 0.05549 Eigenvalues --- 0.06615 0.07464 0.07974 0.08758 0.09193 Eigenvalues --- 0.10185 0.10447 0.10936 0.11756 0.14593 Eigenvalues --- 0.15660 0.15708 0.17447 0.20098 0.21150 Eigenvalues --- 0.22434 0.24133 0.25027 0.28169 0.30254 Eigenvalues --- 0.30355 0.30958 0.31671 0.33093 0.33810 Eigenvalues --- 0.34492 0.34507 0.35023 0.35087 0.38198 Eigenvalues --- 0.38216 0.38350 0.38697 0.39854 0.42581 Eigenvalues --- 0.59042 0.87796 0.88050 Eigenvectors required to have negative eigenvalues: R4 R11 D60 D58 D7 1 0.56368 0.56294 0.15100 -0.15089 -0.14754 D35 D67 D73 R14 D9 1 0.14751 -0.11438 0.11423 -0.10988 -0.10776 RFO step: Lambda0=2.472994528D-09 Lambda=-1.35878674D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65706 -0.00001 0.00000 -0.00003 -0.00003 2.65703 R2 2.04958 0.00000 0.00000 0.00000 0.00000 2.04957 R3 2.85154 0.00000 0.00000 -0.00001 -0.00001 2.85152 R4 4.20554 -0.00001 0.00000 0.00008 0.00008 4.20562 R5 2.64396 -0.00001 0.00000 0.00000 0.00000 2.64395 R6 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R7 2.65706 -0.00001 0.00000 -0.00003 -0.00003 2.65703 R8 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R9 2.04958 0.00000 0.00000 0.00000 0.00000 2.04957 R10 2.85154 0.00000 0.00000 -0.00001 -0.00001 2.85152 R11 4.20551 -0.00001 0.00000 0.00009 0.00009 4.20560 R12 2.05879 0.00000 0.00000 0.00000 0.00000 2.05880 R13 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R14 2.66735 0.00001 0.00000 0.00000 0.00000 2.66735 R15 2.80147 0.00000 0.00000 0.00000 0.00000 2.80147 R16 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R17 2.80147 0.00000 0.00000 0.00000 0.00000 2.80147 R18 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R19 2.81738 0.00000 0.00000 0.00000 0.00000 2.81738 R20 2.32033 0.00000 0.00000 0.00000 0.00000 2.32033 R21 2.53952 0.00000 0.00000 -0.00001 -0.00001 2.53952 R22 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R23 2.81738 0.00000 0.00000 0.00000 0.00000 2.81738 R24 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R25 2.32033 0.00000 0.00000 0.00000 0.00000 2.32033 A1 2.17502 0.00000 0.00000 -0.00001 -0.00001 2.17501 A2 1.85751 0.00000 0.00000 0.00003 0.00003 1.85754 A3 1.70980 -0.00001 0.00000 -0.00015 -0.00015 1.70965 A4 2.15842 0.00000 0.00000 0.00003 0.00003 2.15845 A5 1.78848 0.00000 0.00000 0.00001 0.00001 1.78850 A6 1.59559 0.00001 0.00000 0.00003 0.00003 1.59562 A7 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A8 2.18443 0.00000 0.00000 0.00000 0.00000 2.18443 A9 2.18951 0.00000 0.00000 0.00000 0.00000 2.18951 A10 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A11 2.18951 0.00000 0.00000 0.00000 0.00000 2.18951 A12 2.18443 0.00000 0.00000 0.00000 0.00000 2.18443 A13 2.17502 0.00000 0.00000 -0.00001 -0.00001 2.17501 A14 1.85751 0.00000 0.00000 0.00003 0.00003 1.85754 A15 1.70980 -0.00001 0.00000 -0.00015 -0.00015 1.70965 A16 2.15842 0.00000 0.00000 0.00003 0.00003 2.15845 A17 1.78848 0.00000 0.00000 0.00002 0.00002 1.78849 A18 1.59559 0.00001 0.00000 0.00003 0.00003 1.59563 A19 1.74391 0.00000 0.00000 0.00001 0.00001 1.74393 A20 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A21 1.88576 0.00000 0.00000 0.00000 0.00000 1.88576 A22 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A23 1.88576 0.00000 0.00000 0.00000 0.00000 1.88576 A24 1.87699 0.00000 0.00000 -0.00001 -0.00001 1.87699 A25 1.77417 0.00000 0.00000 0.00000 0.00000 1.77417 A26 1.72590 0.00000 0.00000 0.00003 0.00003 1.72593 A27 1.63123 0.00000 0.00000 -0.00010 -0.00010 1.63113 A28 2.10425 0.00000 0.00000 0.00000 0.00000 2.10426 A29 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A30 1.98038 0.00000 0.00000 0.00002 0.00002 1.98040 A31 1.77418 0.00000 0.00000 0.00000 0.00000 1.77417 A32 1.72589 0.00000 0.00000 0.00004 0.00004 1.72593 A33 1.63123 0.00000 0.00000 -0.00009 -0.00009 1.63113 A34 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A35 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A36 1.98038 0.00000 0.00000 0.00002 0.00002 1.98040 A37 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04602 A38 2.13940 0.00000 0.00000 0.00001 0.00001 2.13941 A39 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A40 2.12743 0.00000 0.00000 0.00000 0.00000 2.12743 A41 2.01722 0.00000 0.00000 0.00000 0.00000 2.01723 A42 2.13808 0.00000 0.00000 0.00000 0.00000 2.13807 A43 2.12743 0.00000 0.00000 0.00000 0.00000 2.12743 A44 2.13808 0.00000 0.00000 0.00000 0.00000 2.13807 A45 2.01722 0.00000 0.00000 0.00000 0.00000 2.01723 A46 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04602 A47 2.13940 0.00000 0.00000 0.00001 0.00001 2.13941 A48 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 D1 -3.03830 0.00000 0.00000 -0.00004 -0.00004 -3.03834 D2 0.23619 0.00000 0.00000 -0.00005 -0.00005 0.23614 D3 -0.33406 0.00000 0.00000 0.00007 0.00007 -0.33399 D4 2.94043 0.00000 0.00000 0.00007 0.00007 2.94050 D5 1.30413 0.00001 0.00000 0.00007 0.00007 1.30420 D6 -1.70456 0.00000 0.00000 0.00006 0.00006 -1.70450 D7 0.50311 0.00000 0.00000 -0.00011 -0.00011 0.50300 D8 2.70505 0.00000 0.00000 -0.00010 -0.00010 2.70495 D9 -1.46585 0.00000 0.00000 -0.00011 -0.00011 -1.46596 D10 -3.07061 0.00000 0.00000 -0.00001 -0.00001 -3.07062 D11 -0.86867 0.00000 0.00000 0.00000 0.00000 -0.86866 D12 1.24362 0.00000 0.00000 -0.00001 -0.00001 1.24361 D13 -1.22008 0.00001 0.00000 0.00004 0.00004 -1.22004 D14 0.98186 0.00001 0.00000 0.00005 0.00005 0.98191 D15 3.09415 0.00001 0.00000 0.00004 0.00004 3.09418 D16 -1.19932 0.00000 0.00000 -0.00004 -0.00004 -1.19936 D17 2.92138 0.00000 0.00000 -0.00005 -0.00005 2.92132 D18 0.92455 0.00000 0.00000 -0.00006 -0.00006 0.92448 D19 2.84628 0.00000 0.00000 0.00002 0.00002 2.84630 D20 0.68379 0.00000 0.00000 0.00001 0.00001 0.68380 D21 -1.31304 0.00000 0.00000 0.00000 0.00000 -1.31303 D22 0.66478 0.00000 0.00000 -0.00002 -0.00002 0.66476 D23 -1.49771 0.00000 0.00000 -0.00003 -0.00003 -1.49774 D24 2.78865 0.00000 0.00000 -0.00004 -0.00004 2.78861 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.00821 0.00000 0.00000 -0.00001 -0.00001 -3.00822 D27 3.00821 0.00000 0.00000 0.00000 0.00000 3.00822 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.03830 0.00000 0.00000 0.00004 0.00004 3.03834 D30 0.33406 0.00000 0.00000 -0.00007 -0.00007 0.33399 D31 -1.30414 -0.00001 0.00000 -0.00006 -0.00006 -1.30420 D32 -0.23619 0.00000 0.00000 0.00004 0.00004 -0.23615 D33 -2.94043 0.00000 0.00000 -0.00006 -0.00006 -2.94050 D34 1.70455 0.00000 0.00000 -0.00006 -0.00006 1.70450 D35 -0.50311 0.00000 0.00000 0.00011 0.00011 -0.50300 D36 -2.70505 0.00000 0.00000 0.00010 0.00010 -2.70496 D37 1.46585 0.00000 0.00000 0.00011 0.00011 1.46596 D38 3.07061 0.00000 0.00000 0.00001 0.00001 3.07062 D39 0.86867 0.00000 0.00000 0.00000 0.00000 0.86867 D40 -1.24362 0.00000 0.00000 0.00002 0.00002 -1.24360 D41 1.22008 -0.00001 0.00000 -0.00004 -0.00004 1.22005 D42 -0.98186 -0.00001 0.00000 -0.00005 -0.00005 -0.98191 D43 -3.09414 -0.00001 0.00000 -0.00004 -0.00004 -3.09418 D44 1.19933 0.00000 0.00000 0.00003 0.00003 1.19937 D45 -2.92136 0.00000 0.00000 0.00005 0.00005 -2.92132 D46 -0.92454 0.00000 0.00000 0.00006 0.00006 -0.92448 D47 -2.84627 0.00000 0.00000 -0.00003 -0.00003 -2.84630 D48 -0.68378 0.00000 0.00000 -0.00002 -0.00002 -0.68380 D49 1.31304 0.00000 0.00000 -0.00001 -0.00001 1.31304 D50 -0.66477 0.00000 0.00000 0.00001 0.00001 -0.66476 D51 1.49772 0.00000 0.00000 0.00003 0.00003 1.49775 D52 -2.78864 0.00000 0.00000 0.00003 0.00003 -2.78860 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.88070 0.00000 0.00000 -0.00004 -0.00004 -1.88075 D55 1.76273 0.00000 0.00000 -0.00011 -0.00011 1.76262 D56 1.88070 0.00000 0.00000 0.00004 0.00004 1.88074 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.63975 0.00000 0.00000 -0.00007 -0.00007 -2.63982 D59 -1.76274 0.00000 0.00000 0.00012 0.00012 -1.76262 D60 2.63975 0.00000 0.00000 0.00008 0.00008 2.63982 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D62 1.79667 0.00000 0.00000 -0.00003 -0.00003 1.79664 D63 -1.36165 0.00000 0.00000 -0.00004 -0.00004 -1.36169 D64 -0.11018 0.00000 0.00000 -0.00004 -0.00004 -0.11022 D65 3.01469 0.00000 0.00000 -0.00006 -0.00006 3.01464 D66 -2.78079 0.00000 0.00000 -0.00012 -0.00012 -2.78091 D67 0.34408 0.00000 0.00000 -0.00013 -0.00013 0.34395 D68 -1.79667 0.00000 0.00000 0.00003 0.00003 -1.79664 D69 1.36164 0.00000 0.00000 0.00004 0.00004 1.36168 D70 0.11018 0.00000 0.00000 0.00005 0.00005 0.11023 D71 -3.01470 0.00000 0.00000 0.00006 0.00006 -3.01464 D72 2.78080 0.00000 0.00000 0.00011 0.00011 2.78091 D73 -0.34408 0.00000 0.00000 0.00012 0.00012 -0.34396 D74 -0.11174 0.00000 0.00000 -0.00005 -0.00005 -0.11179 D75 3.06159 0.00000 0.00000 -0.00002 -0.00002 3.06157 D76 3.01355 0.00000 0.00000 -0.00006 -0.00006 3.01349 D77 -0.09630 0.00000 0.00000 -0.00003 -0.00003 -0.09633 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -3.10764 0.00000 0.00000 0.00003 0.00003 -3.10762 D80 3.10765 0.00000 0.00000 -0.00003 -0.00003 3.10762 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.11174 0.00000 0.00000 0.00005 0.00005 0.11179 D83 -3.01355 0.00000 0.00000 0.00006 0.00006 -3.01349 D84 -3.06159 0.00000 0.00000 0.00002 0.00002 -3.06157 D85 0.09630 0.00000 0.00000 0.00003 0.00003 0.09633 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-5.557435D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4061 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,10) 1.509 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2255 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3991 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4061 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0846 -DE/DX = 0.0 ! ! R10 R(4,10) 1.509 -DE/DX = 0.0 ! ! R11 R(4,12) 2.2255 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(10,23) 1.1026 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4115 -DE/DX = 0.0 ! ! R15 R(11,16) 1.4825 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0839 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4825 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0839 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4909 -DE/DX = 0.0 ! ! R20 R(13,21) 1.2279 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3439 -DE/DX = 0.0 ! ! R22 R(14,19) 1.0872 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4909 -DE/DX = 0.0 ! ! R24 R(15,20) 1.0872 -DE/DX = 0.0 ! ! R25 R(16,22) 1.2279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.6192 -DE/DX = 0.0 ! ! A2 A(2,1,10) 106.4277 -DE/DX = 0.0 ! ! A3 A(2,1,11) 97.9641 -DE/DX = 0.0 ! ! A4 A(6,1,10) 123.6685 -DE/DX = 0.0 ! ! A5 A(6,1,11) 102.4726 -DE/DX = 0.0 ! ! A6 A(10,1,11) 91.4203 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9105 -DE/DX = 0.0 ! ! A8 A(1,2,7) 125.1584 -DE/DX = 0.0 ! ! A9 A(3,2,7) 125.4499 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9105 -DE/DX = 0.0 ! ! A11 A(2,3,8) 125.4499 -DE/DX = 0.0 ! ! A12 A(4,3,8) 125.1584 -DE/DX = 0.0 ! ! A13 A(3,4,9) 124.6193 -DE/DX = 0.0 ! ! A14 A(3,4,10) 106.4277 -DE/DX = 0.0 ! ! A15 A(3,4,12) 97.9642 -DE/DX = 0.0 ! ! A16 A(9,4,10) 123.6685 -DE/DX = 0.0 ! ! A17 A(9,4,12) 102.4721 -DE/DX = 0.0 ! ! A18 A(10,4,12) 91.4209 -DE/DX = 0.0 ! ! A19 A(1,10,4) 99.919 -DE/DX = 0.0 ! ! A20 A(1,10,5) 116.374 -DE/DX = 0.0 ! ! A21 A(1,10,23) 108.0461 -DE/DX = 0.0 ! ! A22 A(4,10,5) 116.374 -DE/DX = 0.0 ! ! A23 A(4,10,23) 108.0461 -DE/DX = 0.0 ! ! A24 A(5,10,23) 107.5438 -DE/DX = 0.0 ! ! A25 A(1,11,12) 101.6526 -DE/DX = 0.0 ! ! A26 A(1,11,16) 98.8866 -DE/DX = 0.0 ! ! A27 A(1,11,17) 93.4625 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.5648 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.0887 -DE/DX = 0.0 ! ! A30 A(16,11,17) 113.4672 -DE/DX = 0.0 ! ! A31 A(4,12,11) 101.653 -DE/DX = 0.0 ! ! A32 A(4,12,13) 98.886 -DE/DX = 0.0 ! ! A33 A(4,12,18) 93.4624 -DE/DX = 0.0 ! ! A34 A(11,12,13) 120.565 -DE/DX = 0.0 ! ! A35 A(11,12,18) 120.0886 -DE/DX = 0.0 ! ! A36 A(13,12,18) 113.4672 -DE/DX = 0.0 ! ! A37 A(12,13,14) 117.2287 -DE/DX = 0.0 ! ! A38 A(12,13,21) 122.5788 -DE/DX = 0.0 ! ! A39 A(14,13,21) 120.1855 -DE/DX = 0.0 ! ! A40 A(13,14,15) 121.8925 -DE/DX = 0.0 ! ! A41 A(13,14,19) 115.5785 -DE/DX = 0.0 ! ! A42 A(15,14,19) 122.5028 -DE/DX = 0.0 ! ! A43 A(14,15,16) 121.8926 -DE/DX = 0.0 ! ! A44 A(14,15,20) 122.5028 -DE/DX = 0.0 ! ! A45 A(16,15,20) 115.5784 -DE/DX = 0.0 ! ! A46 A(11,16,15) 117.2288 -DE/DX = 0.0 ! ! A47 A(11,16,22) 122.5788 -DE/DX = 0.0 ! ! A48 A(15,16,22) 120.1855 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.0818 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 13.5328 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -19.1402 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) 168.4744 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 74.7212 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) -97.6643 -DE/DX = 0.0 ! ! D7 D(2,1,10,4) 28.8262 -DE/DX = 0.0 ! ! D8 D(2,1,10,5) 154.9881 -DE/DX = 0.0 ! ! D9 D(2,1,10,23) -83.9869 -DE/DX = 0.0 ! ! D10 D(6,1,10,4) -175.9328 -DE/DX = 0.0 ! ! D11 D(6,1,10,5) -49.7709 -DE/DX = 0.0 ! ! D12 D(6,1,10,23) 71.254 -DE/DX = 0.0 ! ! D13 D(11,1,10,4) -69.9054 -DE/DX = 0.0 ! ! D14 D(11,1,10,5) 56.2566 -DE/DX = 0.0 ! ! D15 D(11,1,10,23) 177.2815 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) -68.716 -DE/DX = 0.0 ! ! D17 D(2,1,11,16) 167.3825 -DE/DX = 0.0 ! ! D18 D(2,1,11,17) 52.9727 -DE/DX = 0.0 ! ! D19 D(6,1,11,12) 163.0799 -DE/DX = 0.0 ! ! D20 D(6,1,11,16) 39.1784 -DE/DX = 0.0 ! ! D21 D(6,1,11,17) -75.2314 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) 38.089 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) -85.8124 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) 159.7777 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) -172.3578 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 172.3578 -DE/DX = 0.0 ! ! D28 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,9) 174.0818 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 19.1402 -DE/DX = 0.0 ! ! D31 D(2,3,4,12) -74.7218 -DE/DX = 0.0 ! ! D32 D(8,3,4,9) -13.5327 -DE/DX = 0.0 ! ! D33 D(8,3,4,10) -168.4743 -DE/DX = 0.0 ! ! D34 D(8,3,4,12) 97.6637 -DE/DX = 0.0 ! ! D35 D(3,4,10,1) -28.8262 -DE/DX = 0.0 ! ! D36 D(3,4,10,5) -154.9881 -DE/DX = 0.0 ! ! D37 D(3,4,10,23) 83.987 -DE/DX = 0.0 ! ! D38 D(9,4,10,1) 175.9328 -DE/DX = 0.0 ! ! D39 D(9,4,10,5) 49.7708 -DE/DX = 0.0 ! ! D40 D(9,4,10,23) -71.2541 -DE/DX = 0.0 ! ! D41 D(12,4,10,1) 69.9056 -DE/DX = 0.0 ! ! D42 D(12,4,10,5) -56.2563 -DE/DX = 0.0 ! ! D43 D(12,4,10,23) -177.2812 -DE/DX = 0.0 ! ! D44 D(3,4,12,11) 68.7166 -DE/DX = 0.0 ! ! D45 D(3,4,12,13) -167.3818 -DE/DX = 0.0 ! ! D46 D(3,4,12,18) -52.9721 -DE/DX = 0.0 ! ! D47 D(9,4,12,11) -163.0794 -DE/DX = 0.0 ! ! D48 D(9,4,12,13) -39.1779 -DE/DX = 0.0 ! ! D49 D(9,4,12,18) 75.2319 -DE/DX = 0.0 ! ! D50 D(10,4,12,11) -38.0886 -DE/DX = 0.0 ! ! D51 D(10,4,12,13) 85.813 -DE/DX = 0.0 ! ! D52 D(10,4,12,18) -159.7773 -DE/DX = 0.0 ! ! D53 D(1,11,12,4) -0.0002 -DE/DX = 0.0 ! ! D54 D(1,11,12,13) -107.7565 -DE/DX = 0.0 ! ! D55 D(1,11,12,18) 100.997 -DE/DX = 0.0 ! ! D56 D(16,11,12,4) 107.7564 -DE/DX = 0.0 ! ! D57 D(16,11,12,13) 0.0001 -DE/DX = 0.0 ! ! D58 D(16,11,12,18) -151.2464 -DE/DX = 0.0 ! ! D59 D(17,11,12,4) -100.9974 -DE/DX = 0.0 ! ! D60 D(17,11,12,13) 151.2463 -DE/DX = 0.0 ! ! D61 D(17,11,12,18) -0.0002 -DE/DX = 0.0 ! ! D62 D(1,11,16,15) 102.9414 -DE/DX = 0.0 ! ! D63 D(1,11,16,22) -78.0167 -DE/DX = 0.0 ! ! D64 D(12,11,16,15) -6.3128 -DE/DX = 0.0 ! ! D65 D(12,11,16,22) 172.7291 -DE/DX = 0.0 ! ! D66 D(17,11,16,15) -159.3278 -DE/DX = 0.0 ! ! D67 D(17,11,16,22) 19.7141 -DE/DX = 0.0 ! ! D68 D(4,12,13,14) -102.9417 -DE/DX = 0.0 ! ! D69 D(4,12,13,21) 78.0164 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) 6.3126 -DE/DX = 0.0 ! ! D71 D(11,12,13,21) -172.7293 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 159.3278 -DE/DX = 0.0 ! ! D73 D(18,12,13,21) -19.7141 -DE/DX = 0.0 ! ! D74 D(12,13,14,15) -6.4024 -DE/DX = 0.0 ! ! D75 D(12,13,14,19) 175.4163 -DE/DX = 0.0 ! ! D76 D(21,13,14,15) 172.6637 -DE/DX = 0.0 ! ! D77 D(21,13,14,19) -5.5177 -DE/DX = 0.0 ! ! D78 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D79 D(13,14,15,20) -178.0549 -DE/DX = 0.0 ! ! D80 D(19,14,15,16) 178.0549 -DE/DX = 0.0 ! ! D81 D(19,14,15,20) 0.0 -DE/DX = 0.0 ! ! D82 D(14,15,16,11) 6.4024 -DE/DX = 0.0 ! ! D83 D(14,15,16,22) -172.6636 -DE/DX = 0.0 ! ! D84 D(20,15,16,11) -175.4162 -DE/DX = 0.0 ! ! D85 D(20,15,16,22) 5.5178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503009 -1.154992 0.530922 2 6 0 2.598315 -0.699081 -0.223694 3 6 0 2.598049 0.700040 -0.223672 4 6 0 1.502569 1.155510 0.530959 5 1 0 0.035581 -0.000039 1.729782 6 1 0 1.312326 -2.194612 0.774159 7 1 0 3.253114 -1.328202 -0.817443 8 1 0 3.252609 1.329430 -0.817400 9 1 0 1.311491 2.195050 0.774230 10 6 0 1.074627 0.000164 1.402181 11 6 0 -0.098477 -0.705760 -0.947649 12 6 0 -0.098733 0.705741 -0.947623 13 6 0 -1.209571 1.459388 -0.318509 14 6 0 -2.231690 0.671510 0.428004 15 6 0 -2.231448 -0.672348 0.427978 16 6 0 -1.209045 -1.459830 -0.318565 17 1 0 0.394691 -1.249047 -1.745409 18 1 0 0.394240 1.249237 -1.745361 19 1 0 -2.990196 1.255556 0.943317 20 1 0 -2.989744 -1.256688 0.943268 21 8 0 -1.315551 2.679315 -0.409073 22 8 0 -1.314587 -2.679791 -0.409176 23 1 0 1.707738 0.000270 2.304904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406057 0.000000 3 C 2.282470 1.399121 0.000000 4 C 2.310502 2.282470 1.406057 0.000000 5 H 2.219127 3.297322 3.297322 2.219127 0.000000 6 H 1.084590 2.210451 3.320808 3.364322 2.712830 7 H 2.216069 1.084939 2.212564 3.324368 4.313339 8 H 3.324368 2.212565 1.084939 2.216069 4.313339 9 H 3.364321 3.320808 2.210451 1.084590 2.712829 10 C 1.508969 2.335388 2.335388 1.508969 1.089467 11 C 2.225475 2.792283 3.125967 2.866000 2.772121 12 C 2.866007 3.125967 2.792270 2.225459 2.772123 13 C 3.861943 4.378125 3.883758 2.858259 2.806391 14 C 4.158687 5.062824 4.873590 3.766902 2.699282 15 C 3.766923 4.873603 5.062820 4.158673 2.699281 16 C 2.858284 3.883778 4.378129 3.861936 2.806387 17 H 2.533554 2.733869 3.312011 3.491582 3.710247 18 H 3.491582 3.312003 2.733849 2.533538 3.710248 19 H 5.115633 6.034400 5.735761 4.512759 3.369032 20 H 4.512781 5.735776 6.034398 5.115620 3.369030 21 O 4.850751 5.173614 4.389553 3.338779 3.684997 22 O 3.338809 4.389581 5.173625 4.850749 3.684992 23 H 2.126865 2.770564 2.770564 2.126864 1.768297 6 7 8 9 10 6 H 0.000000 7 H 2.655282 0.000000 8 H 4.326272 2.657631 0.000000 9 H 4.389662 4.326272 2.655283 0.000000 10 C 2.295202 3.381877 3.381877 2.295202 0.000000 11 C 2.677998 3.411385 3.922848 3.656169 2.719596 12 C 3.656183 3.922850 3.411369 2.677975 2.719594 13 C 4.572265 5.285372 4.491863 2.844473 3.210556 14 C 4.571054 5.969344 5.662281 3.872361 3.511618 15 C 3.872398 5.662300 5.969335 4.571026 3.511621 16 C 2.844515 4.491889 5.285372 4.572247 3.210562 17 H 2.843303 3.006322 3.959475 4.364734 3.454007 18 H 4.364741 3.959468 3.006296 2.843282 3.454002 19 H 5.517606 6.982479 6.486771 4.406331 4.278943 20 H 4.406371 6.486794 6.982473 5.517580 4.278947 21 O 5.662239 6.090949 4.780901 2.921655 4.021374 22 O 2.921704 4.780938 6.090959 5.662227 4.021383 23 H 2.705002 3.728549 3.728548 2.705001 1.102605 11 12 13 14 15 11 C 0.000000 12 C 1.411501 0.000000 13 C 2.513606 1.482475 0.000000 14 C 2.887888 2.538312 1.490893 0.000000 15 C 2.538313 2.887885 2.479067 1.343858 0.000000 16 C 1.482475 2.513604 2.919218 2.479068 1.490893 17 H 1.083880 2.168208 3.456200 3.912817 3.457282 18 H 2.168207 1.083879 2.156914 3.457281 3.912815 19 H 3.972978 3.498359 2.191889 1.087193 2.134968 20 H 3.498359 3.972976 3.483987 2.134968 1.087193 21 O 3.637316 2.380268 1.227866 2.360358 3.573957 22 O 2.380269 3.637314 4.141504 3.573957 2.360358 23 H 3.786818 3.786814 4.185930 4.415021 4.415026 16 17 18 19 20 16 C 0.000000 17 H 2.156914 0.000000 18 H 3.456199 2.498284 0.000000 19 H 3.483987 4.995973 4.322434 0.000000 20 H 2.191889 4.322434 4.995971 2.512244 0.000000 21 O 4.141504 4.488067 2.598879 2.580792 4.485963 22 O 1.227866 2.598880 4.488066 4.485963 2.580790 23 H 4.185941 4.437332 4.437323 5.049777 5.049785 21 22 23 21 O 0.000000 22 O 5.359106 0.000000 23 H 4.866542 4.866560 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.546400 1.155259 0.495967 2 6 0 -2.612299 0.699568 -0.299773 3 6 0 -2.612296 -0.699554 -0.299776 4 6 0 -1.546394 -1.155243 0.495961 5 1 0 -0.125846 0.000009 1.749740 6 1 0 -1.364913 2.194839 0.746307 7 1 0 -3.243925 1.328822 -0.917980 8 1 0 -3.243918 -1.328809 -0.917986 9 1 0 -1.364900 -2.194823 0.746296 10 6 0 -1.151680 0.000007 1.382858 11 6 0 0.110077 0.705754 -0.920638 12 6 0 0.110068 -0.705747 -0.920638 13 6 0 1.196035 -1.459614 -0.249751 14 6 0 2.189170 -0.671941 0.535116 15 6 0 2.189180 0.671917 0.535115 16 6 0 1.196056 1.459604 -0.249751 17 1 0 -0.352292 1.249149 -1.736563 18 1 0 -0.352309 -1.249135 -1.736562 19 1 0 2.927419 -1.256139 1.078890 20 1 0 2.927438 1.256105 1.078888 21 8 0 1.305155 -2.679559 -0.336250 22 8 0 1.305196 2.679547 -0.336252 23 1 0 -1.818667 0.000003 2.260848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239508 0.8871783 0.5918071 ********************************************************************** 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) 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13735 -19.13735 -10.27828 -10.27827 -10.22334 Alpha occ. eigenvalues -- -10.22333 -10.21704 -10.21622 -10.20890 -10.20803 Alpha occ. eigenvalues -- -10.20754 -10.20660 -10.20606 -1.03520 -1.03316 Alpha occ. eigenvalues -- -0.88728 -0.83578 -0.76868 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68781 -0.62361 -0.58756 -0.57409 -0.54805 Alpha occ. eigenvalues -- -0.53575 -0.49170 -0.48633 -0.47402 -0.46925 Alpha occ. eigenvalues -- -0.44179 -0.41914 -0.40926 -0.40532 -0.39945 Alpha occ. eigenvalues -- -0.39485 -0.38956 -0.38866 -0.38104 -0.37269 Alpha occ. eigenvalues -- -0.33451 -0.28740 -0.25607 -0.25577 -0.25012 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09988 -0.03676 -0.01307 0.03529 0.06758 Alpha virt. eigenvalues -- 0.09526 0.10481 0.12820 0.13247 0.13534 Alpha virt. eigenvalues -- 0.15172 0.15592 0.15962 0.17029 0.17072 Alpha virt. eigenvalues -- 0.18732 0.19213 0.21093 0.22013 0.25348 Alpha virt. eigenvalues -- 0.28246 0.29462 0.29978 0.32261 0.34267 Alpha virt. eigenvalues -- 0.36387 0.39856 0.45834 0.46705 0.47947 Alpha virt. eigenvalues -- 0.49616 0.51996 0.52130 0.53039 0.53642 Alpha virt. eigenvalues -- 0.55466 0.57280 0.57825 0.58660 0.59271 Alpha virt. eigenvalues -- 0.61073 0.62474 0.63895 0.65214 0.65514 Alpha virt. eigenvalues -- 0.67638 0.67944 0.68524 0.72209 0.73965 Alpha virt. eigenvalues -- 0.73974 0.78863 0.79709 0.80348 0.81989 Alpha virt. eigenvalues -- 0.82490 0.82496 0.82713 0.83416 0.84793 Alpha virt. eigenvalues -- 0.86129 0.88177 0.88383 0.89343 0.90993 Alpha virt. eigenvalues -- 0.91388 0.93189 0.94855 0.98582 1.01493 Alpha virt. eigenvalues -- 1.02556 1.03846 1.04655 1.05896 1.06165 Alpha virt. eigenvalues -- 1.09507 1.11593 1.14923 1.16925 1.20952 Alpha virt. eigenvalues -- 1.22200 1.22411 1.23066 1.27289 1.32133 Alpha virt. eigenvalues -- 1.32588 1.39173 1.40210 1.40947 1.43483 Alpha virt. eigenvalues -- 1.44674 1.46103 1.47095 1.51410 1.52230 Alpha virt. eigenvalues -- 1.58441 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0.44311 207 3PZ 0.58738 208 4XX -0.01415 209 4YY -0.00029 210 4ZZ -0.01182 211 4XY 0.00790 212 4XZ 0.00025 213 4YZ 0.00903 214 23 H 1S 0.51602 215 2S 0.30103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067121 0.519962 -0.050021 -0.073475 -0.033252 0.363821 2 C 0.519962 4.897089 0.533768 -0.050022 0.005174 -0.038371 3 C -0.050021 0.533768 4.897091 0.519961 0.005174 0.006750 4 C -0.073475 -0.050022 0.519961 5.067125 -0.033252 0.005238 5 H -0.033252 0.005174 0.005174 -0.033252 0.554228 -0.001117 6 H 0.363821 -0.038371 0.006750 0.005238 -0.001117 0.550720 7 H -0.049462 0.369803 -0.047480 0.006185 -0.000116 -0.003472 8 H 0.006185 -0.047480 0.369803 -0.049462 -0.000116 -0.000106 9 H 0.005238 0.006750 -0.038370 0.363820 -0.001117 -0.000127 10 C 0.366932 -0.070115 -0.070115 0.366932 0.361434 -0.040173 11 C 0.100498 -0.007213 -0.024350 -0.031581 -0.004830 -0.018385 12 C -0.031580 -0.024349 -0.007214 0.100498 -0.004830 0.001407 13 C 0.000207 0.000425 0.000364 -0.002379 -0.000067 0.000022 14 C -0.000602 -0.000022 0.000027 -0.000188 0.008320 -0.000072 15 C -0.000188 0.000027 -0.000022 -0.000602 0.008320 0.000271 16 C -0.002378 0.000364 0.000425 0.000207 -0.000067 0.000725 17 H -0.010080 -0.003032 -0.000259 0.000948 0.000174 0.000398 18 H 0.000948 -0.000259 -0.003032 -0.010081 0.000174 -0.000059 19 H 0.000003 0.000001 0.000000 -0.000002 0.000023 0.000001 20 H -0.000002 0.000000 0.000001 0.000003 0.000023 -0.000011 21 O 0.000015 -0.000001 0.000081 -0.004476 -0.000124 0.000000 22 O -0.004475 0.000081 -0.000001 0.000015 -0.000124 0.005249 23 H -0.029572 -0.001899 -0.001899 -0.029572 -0.029082 -0.000439 7 8 9 10 11 12 1 C -0.049462 0.006185 0.005238 0.366932 0.100498 -0.031580 2 C 0.369803 -0.047480 0.006750 -0.070115 -0.007213 -0.024349 3 C -0.047480 0.369803 -0.038370 -0.070115 -0.024350 -0.007214 4 C 0.006185 -0.049462 0.363820 0.366932 -0.031581 0.100498 5 H -0.000116 -0.000116 -0.001117 0.361434 -0.004830 -0.004830 6 H -0.003472 -0.000106 -0.000127 -0.040173 -0.018385 0.001407 7 H 0.576076 -0.003228 -0.000106 0.006412 -0.000241 -0.000169 8 H -0.003228 0.576076 -0.003472 0.006412 -0.000169 -0.000241 9 H -0.000106 -0.003472 0.550719 -0.040172 0.001408 -0.018386 10 C 0.006412 0.006412 -0.040172 5.115586 -0.012525 -0.012526 11 C -0.000241 -0.000169 0.001408 -0.012525 5.422012 0.303230 12 C -0.000169 -0.000241 -0.018386 -0.012526 0.303230 5.422016 13 C 0.000006 -0.000048 0.000725 -0.005228 -0.006542 0.350922 14 C 0.000000 0.000002 0.000271 -0.003518 -0.001131 -0.109450 15 C 0.000002 0.000000 -0.000072 -0.003518 -0.109450 -0.001131 16 C -0.000048 0.000006 0.000022 -0.005228 0.350924 -0.006542 17 H 0.000999 -0.000030 -0.000059 0.001301 0.351087 -0.030757 18 H -0.000030 0.000999 0.000398 0.001301 -0.030756 0.351087 19 H 0.000000 0.000000 -0.000011 0.000007 -0.000714 0.006800 20 H 0.000000 0.000000 0.000001 0.000007 0.006800 -0.000714 21 O 0.000000 0.000001 0.005250 -0.000166 0.005179 -0.073537 22 O 0.000001 0.000000 0.000000 -0.000166 -0.073537 0.005179 23 H -0.000173 -0.000173 -0.000439 0.350637 0.003341 0.003341 13 14 15 16 17 18 1 C 0.000207 -0.000602 -0.000188 -0.002378 -0.010080 0.000948 2 C 0.000425 -0.000022 0.000027 0.000364 -0.003032 -0.000259 3 C 0.000364 0.000027 -0.000022 0.000425 -0.000259 -0.003032 4 C -0.002379 -0.000188 -0.000602 0.000207 0.000948 -0.010081 5 H -0.000067 0.008320 0.008320 -0.000067 0.000174 0.000174 6 H 0.000022 -0.000072 0.000271 0.000725 0.000398 -0.000059 7 H 0.000006 0.000000 0.000002 -0.000048 0.000999 -0.000030 8 H -0.000048 0.000002 0.000000 0.000006 -0.000030 0.000999 9 H 0.000725 0.000271 -0.000072 0.000022 -0.000059 0.000398 10 C -0.005228 -0.003518 -0.003518 -0.005228 0.001301 0.001301 11 C -0.006542 -0.001131 -0.109450 0.350924 0.351087 -0.030756 12 C 0.350922 -0.109450 -0.001131 -0.006542 -0.030757 0.351087 13 C 4.407412 0.372318 -0.015888 -0.018519 0.002515 -0.031502 14 C 0.372318 5.250703 0.415423 -0.015888 -0.000555 0.006349 15 C -0.015888 0.415423 5.250704 0.372318 0.006349 -0.000555 16 C -0.018519 -0.015888 0.372318 4.407411 -0.031502 0.002515 17 H 0.002515 -0.000555 0.006349 -0.031502 0.553794 -0.006307 18 H -0.031502 0.006349 -0.000555 0.002515 -0.006307 0.553794 19 H -0.031621 0.342239 -0.034473 0.003336 0.000016 -0.000153 20 H 0.003336 -0.034473 0.342239 -0.031621 -0.000153 0.000016 21 O 0.509322 -0.066268 0.005983 -0.000068 -0.000054 0.001894 22 O -0.000068 0.005983 -0.066268 0.509323 0.001894 -0.000054 23 H 0.000066 -0.000001 -0.000001 0.000066 -0.000033 -0.000033 19 20 21 22 23 1 C 0.000003 -0.000002 0.000015 -0.004475 -0.029572 2 C 0.000001 0.000000 -0.000001 0.000081 -0.001899 3 C 0.000000 0.000001 0.000081 -0.000001 -0.001899 4 C -0.000002 0.000003 -0.004476 0.000015 -0.029572 5 H 0.000023 0.000023 -0.000124 -0.000124 -0.029082 6 H 0.000001 -0.000011 0.000000 0.005249 -0.000439 7 H 0.000000 0.000000 0.000000 0.000001 -0.000173 8 H 0.000000 0.000000 0.000001 0.000000 -0.000173 9 H -0.000011 0.000001 0.005250 0.000000 -0.000439 10 C 0.000007 0.000007 -0.000166 -0.000166 0.350637 11 C -0.000714 0.006800 0.005179 -0.073537 0.003341 12 C 0.006800 -0.000714 -0.073537 0.005179 0.003341 13 C -0.031621 0.003336 0.509322 -0.000068 0.000066 14 C 0.342239 -0.034473 -0.066268 0.005983 -0.000001 15 C -0.034473 0.342239 0.005983 -0.066268 -0.000001 16 C 0.003336 -0.031621 -0.000068 0.509323 0.000066 17 H 0.000016 -0.000153 -0.000054 0.001894 -0.000033 18 H -0.000153 0.000016 0.001894 -0.000054 -0.000033 19 H 0.557545 -0.006675 0.001934 -0.000069 -0.000001 20 H -0.006675 0.557544 -0.000069 0.001934 -0.000001 21 O 0.001934 -0.000069 8.105477 0.000000 -0.000012 22 O -0.000069 0.001934 0.000000 8.105476 -0.000012 23 H -0.000001 -0.000001 -0.000012 -0.000012 0.552938 Mulliken charges: 1 1 C -0.145843 2 C -0.090680 3 C -0.090680 4 C -0.145844 5 H 0.165052 6 H 0.167729 7 H 0.145043 8 H 0.145043 9 H 0.167730 10 C -0.313512 11 C -0.223053 12 C -0.223054 13 C 0.464223 14 C -0.169464 15 C -0.169464 16 C 0.464221 17 H 0.163346 18 H 0.163347 19 H 0.161816 20 H 0.161816 21 O -0.490364 22 O -0.490363 23 H 0.182955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021887 2 C 0.054363 3 C 0.054363 4 C 0.021886 10 C 0.034495 11 C -0.059707 12 C -0.059708 13 C 0.464223 14 C -0.007648 15 C -0.007648 16 C 0.464221 21 O -0.490364 22 O -0.490363 Electronic spatial extent (au): = 1993.2355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5126 Y= 0.0000 Z= 1.1689 Tot= 2.7712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9619 YY= -90.6771 ZZ= -70.3755 XY= -0.0002 XZ= 4.5641 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7096 YY= -14.0056 ZZ= 6.2960 XY= -0.0002 XZ= 4.5641 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1636 YYY= 0.0004 ZZZ= -1.8765 XYY= -30.8443 XXY= -0.0004 XXZ= 0.1930 XZZ= 0.3982 YZZ= 0.0000 YYZ= 8.5531 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1302.3065 YYYY= -1092.1116 ZZZZ= -304.1152 XXXY= -0.0007 XXXZ= 54.6820 YYYX= -0.0011 YYYZ= 0.0000 ZZZX= -2.3665 ZZZY= 0.0000 XXYY= -393.4083 XXZZ= -261.8644 YYZZ= -198.7897 XXYZ= 0.0001 YYXZ= 16.8878 ZZXY= 0.0001 N-N= 7.675858528410D+02 E-N=-2.873887469913D+03 KE= 5.702135561260D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137348 29.025521 2 O -19.137346 29.027120 3 O -10.278281 15.887674 4 O -10.278273 15.885533 5 O -10.223345 15.889090 6 O -10.223332 15.885954 7 O -10.217035 15.873238 8 O -10.216217 15.886671 9 O -10.208899 15.884105 10 O -10.208032 15.880671 11 O -10.207538 15.891929 12 O -10.206596 15.876049 13 O -10.206056 15.886354 14 O -1.035198 2.601270 15 O -1.033162 2.647628 16 O -0.887276 1.405073 17 O -0.835776 1.605818 18 O -0.768678 1.597114 19 O -0.727943 1.499362 20 O -0.724870 1.554617 21 O -0.687807 1.854345 22 O -0.623611 1.423456 23 O -0.587556 1.453371 24 O -0.574095 1.441379 25 O -0.548055 1.327143 26 O -0.535751 0.979501 27 O -0.491699 1.478404 28 O -0.486327 1.485139 29 O -0.474017 1.139963 30 O -0.469253 1.615655 31 O -0.441793 1.216350 32 O -0.419140 2.109704 33 O -0.409261 1.377161 34 O -0.405319 1.372401 35 O -0.399449 1.747458 36 O -0.394848 1.478547 37 O -0.389556 1.496717 38 O -0.388662 1.571049 39 O -0.381038 1.518707 40 O -0.372693 1.397977 41 O -0.334505 1.091558 42 O -0.287404 1.551211 43 O -0.256072 1.738506 44 O -0.255774 2.381329 45 O -0.250120 1.351259 46 O -0.243502 1.817695 47 V -0.099876 1.794187 48 V -0.036764 1.470073 49 V -0.013070 1.442059 50 V 0.035288 1.907544 51 V 0.067582 1.581540 52 V 0.095258 0.963530 53 V 0.104809 0.998113 54 V 0.128199 1.010985 55 V 0.132471 1.017634 56 V 0.135342 1.664684 57 V 0.151715 1.114882 58 V 0.155923 1.254838 59 V 0.159622 1.249377 60 V 0.170291 1.059417 61 V 0.170724 1.245901 62 V 0.187324 1.899062 63 V 0.192135 1.431190 64 V 0.210928 1.414202 65 V 0.220126 1.581604 66 V 0.253485 1.672533 67 V 0.282458 1.408799 68 V 0.294619 1.811147 69 V 0.299777 1.830362 70 V 0.322607 1.552962 71 V 0.342666 2.133549 72 V 0.363872 1.968704 73 V 0.398562 2.421853 74 V 0.458344 2.344224 75 V 0.467050 1.681013 76 V 0.479472 2.194847 77 V 0.496165 1.896366 78 V 0.519959 2.098448 79 V 0.521295 1.903882 80 V 0.530394 2.093580 81 V 0.536424 1.930524 82 V 0.554663 1.975045 83 V 0.572800 2.172902 84 V 0.578251 2.558866 85 V 0.586599 1.999612 86 V 0.592714 2.126154 87 V 0.610732 2.306308 88 V 0.624737 2.211683 89 V 0.638946 2.297046 90 V 0.652138 2.833335 91 V 0.655144 2.970237 92 V 0.676379 2.508635 93 V 0.679442 2.623201 94 V 0.685242 2.518158 95 V 0.722088 2.426914 96 V 0.739648 2.366692 97 V 0.739744 2.382163 98 V 0.788626 2.931899 99 V 0.797085 2.483904 100 V 0.803480 2.449614 101 V 0.819886 2.614043 102 V 0.824903 2.587257 103 V 0.824963 2.455414 104 V 0.827125 2.775381 105 V 0.834155 2.882565 106 V 0.847928 2.728039 107 V 0.861285 2.532558 108 V 0.881766 2.562290 109 V 0.883834 2.591116 110 V 0.893428 2.607481 111 V 0.909934 2.481032 112 V 0.913882 2.472165 113 V 0.931893 2.569621 114 V 0.948551 2.494349 115 V 0.985824 2.570823 116 V 1.014926 2.350603 117 V 1.025560 2.599920 118 V 1.038461 2.582415 119 V 1.046551 3.228481 120 V 1.058960 2.915160 121 V 1.061652 2.925152 122 V 1.095065 2.505119 123 V 1.115934 3.077277 124 V 1.149232 2.334516 125 V 1.169252 2.298504 126 V 1.209522 2.313653 127 V 1.222000 2.480376 128 V 1.224106 2.410439 129 V 1.230656 2.509905 130 V 1.272889 2.490874 131 V 1.321325 2.706107 132 V 1.325875 2.502626 133 V 1.391726 2.655639 134 V 1.402097 2.563282 135 V 1.409466 2.586662 136 V 1.434826 2.639999 137 V 1.446741 2.641657 138 V 1.461026 2.681583 139 V 1.470952 2.794379 140 V 1.514100 2.726398 141 V 1.522305 2.696279 142 V 1.584407 2.881348 143 V 1.638098 2.894353 144 V 1.644982 2.884999 145 V 1.661976 2.914655 146 V 1.702080 3.200703 147 V 1.770062 2.852992 148 V 1.772078 3.005410 149 V 1.797934 3.077315 150 V 1.827296 3.075353 151 V 1.838518 3.120904 152 V 1.846028 3.178073 153 V 1.876162 3.222492 154 V 1.891478 3.158422 155 V 1.895902 3.456377 156 V 1.897841 3.347306 157 V 1.909471 3.058728 158 V 1.931475 3.222902 159 V 1.956747 3.344808 160 V 1.983286 3.381340 161 V 1.989621 3.805086 162 V 2.033853 3.420343 163 V 2.050539 3.424983 164 V 2.060632 3.638473 165 V 2.070126 3.367659 166 V 2.074805 3.494316 167 V 2.090370 3.487205 168 V 2.114903 3.561681 169 V 2.130389 3.542503 170 V 2.179976 3.670436 171 V 2.188446 3.547851 172 V 2.227141 3.576021 173 V 2.256222 3.592766 174 V 2.256456 3.618227 175 V 2.283387 3.584252 176 V 2.306464 3.768024 177 V 2.324583 3.768434 178 V 2.375306 3.723489 179 V 2.376002 3.779100 180 V 2.404144 3.753597 181 V 2.451524 4.029565 182 V 2.452674 3.831677 183 V 2.524113 4.156917 184 V 2.573176 4.038066 185 V 2.583277 3.992600 186 V 2.593763 3.882752 187 V 2.613930 4.264498 188 V 2.623712 4.571221 189 V 2.638440 4.091606 190 V 2.661851 4.435165 191 V 2.664464 4.204066 192 V 2.689912 4.196991 193 V 2.712915 4.524847 194 V 2.763252 4.506591 195 V 2.843949 4.551320 196 V 2.921021 4.773226 197 V 2.950796 4.473514 198 V 2.964428 4.603208 199 V 2.975267 5.029224 200 V 3.023796 5.012900 201 V 3.183108 4.868926 202 V 3.251413 5.164770 203 V 4.031368 10.143187 204 V 4.038094 10.536928 205 V 4.103612 10.244672 206 V 4.167786 10.229856 207 V 4.220961 10.333371 208 V 4.318516 10.335651 209 V 4.359720 10.542701 210 V 4.363663 10.875943 211 V 4.461246 10.563203 212 V 4.520811 10.462443 213 V 4.637966 10.769785 214 V 4.641620 11.162009 215 V 4.909971 11.637089 Total kinetic energy from orbitals= 5.702135561260D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RB3LYP|6-31G(d)|C11H10O2|HTW14|14-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity pop =full gfprint||Title Card Required||0,1|C,1.5030085302,-1.1549917943,0 .5309221308|C,2.5983153362,-0.6990808498,-0.223694004|C,2.5980493571,0 .7000404955,-0.2236715076|C,1.5025693503,1.1555103194,0.530959294|H,0. 0355812748,-0.0000388871,1.7297820283|H,1.3123263162,-2.1946121618,0.7 741594088|H,3.2531141647,-1.3282017338,-0.8174433734|H,3.2526090703,1. 3294295397,-0.8174003597|H,1.3114906671,2.1950502068,0.774229831|C,1.0 746270276,0.0001639667,1.4021810079|C,-0.0984766402,-0.7057596365,-0.9 476494846|C,-0.0987328366,0.7057410935,-0.9476232972|C,-1.2095711073,1 .4593884551,-0.3185089806|C,-2.2316904482,0.6715098209,0.4280038706|C, -2.2314483388,-0.672347868,0.4279776211|C,-1.209044851,-1.4598296934,- 0.3185648826|H,0.3946906124,-1.2490470505,-1.7454087133|H,0.3942396357 ,1.2492366544,-1.7453609037|H,-2.9901963145,1.255556246,0.943317092|H, -2.9897435656,-1.2566876412,0.9432682832|O,-1.3155512963,2.6793151528, -0.4090734203|O,-1.3145872742,-2.6797909902,-0.4091761738|H,1.70773833 ,0.0002703558,2.304903533||Version=EM64W-G09RevD.01|State=1-A|HF=-575. 5265096|RMSD=6.346e-009|RMSF=4.952e-006|Dipole=0.9703377,0.0001742,0.4 971502|Quadrupole=5.9883023,-10.4128218,4.4245195,0.002997,-3.3435091, -0.0009167|PG=C01 [X(C11H10O2)]||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 11 minutes 17.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 12:28:24 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\EXO\exo ts dft pop=full gfprint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5030085302,-1.1549917943,0.5309221308 C,0,2.5983153362,-0.6990808498,-0.223694004 C,0,2.5980493571,0.7000404955,-0.2236715076 C,0,1.5025693503,1.1555103194,0.530959294 H,0,0.0355812748,-0.0000388871,1.7297820283 H,0,1.3123263162,-2.1946121618,0.7741594088 H,0,3.2531141647,-1.3282017338,-0.8174433734 H,0,3.2526090703,1.3294295397,-0.8174003597 H,0,1.3114906671,2.1950502068,0.774229831 C,0,1.0746270276,0.0001639667,1.4021810079 C,0,-0.0984766402,-0.7057596365,-0.9476494846 C,0,-0.0987328366,0.7057410935,-0.9476232972 C,0,-1.2095711073,1.4593884551,-0.3185089806 C,0,-2.2316904482,0.6715098209,0.4280038706 C,0,-2.2314483388,-0.672347868,0.4279776211 C,0,-1.209044851,-1.4598296934,-0.3185648826 H,0,0.3946906124,-1.2490470505,-1.7454087133 H,0,0.3942396357,1.2492366544,-1.7453609037 H,0,-2.9901963145,1.255556246,0.943317092 H,0,-2.9897435656,-1.2566876412,0.9432682832 O,0,-1.3155512963,2.6793151528,-0.4090734203 O,0,-1.3145872742,-2.6797909902,-0.4091761738 H,0,1.70773833,0.0002703558,2.304903533 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4061 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0846 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.509 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2255 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3991 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4061 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0846 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.509 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.2255 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(10,23) 1.1026 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.4825 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4825 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4909 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.2279 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3439 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.0872 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4909 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.0872 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.2279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.6192 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 106.4277 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 97.9641 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 123.6685 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 102.4726 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 91.4203 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.9105 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 125.1584 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 125.4499 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.9105 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 125.4499 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 125.1584 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 124.6193 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 106.4277 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 97.9642 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 123.6685 calculate D2E/DX2 analytically ! ! A17 A(9,4,12) 102.4721 calculate D2E/DX2 analytically ! ! A18 A(10,4,12) 91.4209 calculate D2E/DX2 analytically ! ! A19 A(1,10,4) 99.919 calculate D2E/DX2 analytically ! ! A20 A(1,10,5) 116.374 calculate D2E/DX2 analytically ! ! A21 A(1,10,23) 108.0461 calculate D2E/DX2 analytically ! ! A22 A(4,10,5) 116.374 calculate D2E/DX2 analytically ! ! A23 A(4,10,23) 108.0461 calculate D2E/DX2 analytically ! ! A24 A(5,10,23) 107.5438 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 101.6526 calculate D2E/DX2 analytically ! ! A26 A(1,11,16) 98.8866 calculate D2E/DX2 analytically ! ! A27 A(1,11,17) 93.4625 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 120.5648 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.0887 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 113.4672 calculate D2E/DX2 analytically ! ! A31 A(4,12,11) 101.653 calculate D2E/DX2 analytically ! ! A32 A(4,12,13) 98.886 calculate D2E/DX2 analytically ! ! A33 A(4,12,18) 93.4624 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 120.565 calculate D2E/DX2 analytically ! ! A35 A(11,12,18) 120.0886 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 113.4672 calculate D2E/DX2 analytically ! ! A37 A(12,13,14) 117.2287 calculate D2E/DX2 analytically ! ! A38 A(12,13,21) 122.5788 calculate D2E/DX2 analytically ! ! A39 A(14,13,21) 120.1855 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 121.8925 calculate D2E/DX2 analytically ! ! A41 A(13,14,19) 115.5785 calculate D2E/DX2 analytically ! ! A42 A(15,14,19) 122.5028 calculate D2E/DX2 analytically ! ! A43 A(14,15,16) 121.8926 calculate D2E/DX2 analytically ! ! A44 A(14,15,20) 122.5028 calculate D2E/DX2 analytically ! ! A45 A(16,15,20) 115.5784 calculate D2E/DX2 analytically ! ! A46 A(11,16,15) 117.2288 calculate D2E/DX2 analytically ! ! A47 A(11,16,22) 122.5788 calculate D2E/DX2 analytically ! ! A48 A(15,16,22) 120.1855 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -174.0818 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 13.5328 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -19.1402 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) 168.4744 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 74.7212 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,7) -97.6643 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,4) 28.8262 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,5) 154.9881 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,23) -83.9869 calculate D2E/DX2 analytically ! ! D10 D(6,1,10,4) -175.9328 calculate D2E/DX2 analytically ! ! D11 D(6,1,10,5) -49.7709 calculate D2E/DX2 analytically ! ! D12 D(6,1,10,23) 71.254 calculate D2E/DX2 analytically ! ! D13 D(11,1,10,4) -69.9054 calculate D2E/DX2 analytically ! ! D14 D(11,1,10,5) 56.2566 calculate D2E/DX2 analytically ! ! D15 D(11,1,10,23) 177.2815 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) -68.716 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,16) 167.3825 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,17) 52.9727 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,12) 163.0799 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,16) 39.1784 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,17) -75.2314 calculate D2E/DX2 analytically ! ! D22 D(10,1,11,12) 38.089 calculate D2E/DX2 analytically ! ! D23 D(10,1,11,16) -85.8124 calculate D2E/DX2 analytically ! ! D24 D(10,1,11,17) 159.7777 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,8) -172.3578 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 172.3578 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,9) 174.0818 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 19.1402 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,12) -74.7218 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,9) -13.5327 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,10) -168.4743 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,12) 97.6637 calculate D2E/DX2 analytically ! ! D35 D(3,4,10,1) -28.8262 calculate D2E/DX2 analytically ! ! D36 D(3,4,10,5) -154.9881 calculate D2E/DX2 analytically ! ! D37 D(3,4,10,23) 83.987 calculate D2E/DX2 analytically ! ! D38 D(9,4,10,1) 175.9328 calculate D2E/DX2 analytically ! ! D39 D(9,4,10,5) 49.7708 calculate D2E/DX2 analytically ! ! D40 D(9,4,10,23) -71.2541 calculate D2E/DX2 analytically ! ! D41 D(12,4,10,1) 69.9056 calculate D2E/DX2 analytically ! ! D42 D(12,4,10,5) -56.2563 calculate D2E/DX2 analytically ! ! D43 D(12,4,10,23) -177.2812 calculate D2E/DX2 analytically ! ! D44 D(3,4,12,11) 68.7166 calculate D2E/DX2 analytically ! ! D45 D(3,4,12,13) -167.3818 calculate D2E/DX2 analytically ! ! D46 D(3,4,12,18) -52.9721 calculate D2E/DX2 analytically ! ! D47 D(9,4,12,11) -163.0794 calculate D2E/DX2 analytically ! ! D48 D(9,4,12,13) -39.1779 calculate D2E/DX2 analytically ! ! D49 D(9,4,12,18) 75.2319 calculate D2E/DX2 analytically ! ! D50 D(10,4,12,11) -38.0886 calculate D2E/DX2 analytically ! ! D51 D(10,4,12,13) 85.813 calculate D2E/DX2 analytically ! ! D52 D(10,4,12,18) -159.7773 calculate D2E/DX2 analytically ! ! D53 D(1,11,12,4) -0.0002 calculate D2E/DX2 analytically ! ! D54 D(1,11,12,13) -107.7565 calculate D2E/DX2 analytically ! ! D55 D(1,11,12,18) 100.997 calculate D2E/DX2 analytically ! ! D56 D(16,11,12,4) 107.7564 calculate D2E/DX2 analytically ! ! D57 D(16,11,12,13) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(16,11,12,18) -151.2464 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,4) -100.9974 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,13) 151.2463 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,18) -0.0002 calculate D2E/DX2 analytically ! ! D62 D(1,11,16,15) 102.9414 calculate D2E/DX2 analytically ! ! D63 D(1,11,16,22) -78.0167 calculate D2E/DX2 analytically ! ! D64 D(12,11,16,15) -6.3128 calculate D2E/DX2 analytically ! ! D65 D(12,11,16,22) 172.7291 calculate D2E/DX2 analytically ! ! D66 D(17,11,16,15) -159.3278 calculate D2E/DX2 analytically ! ! D67 D(17,11,16,22) 19.7141 calculate D2E/DX2 analytically ! ! D68 D(4,12,13,14) -102.9417 calculate D2E/DX2 analytically ! ! D69 D(4,12,13,21) 78.0164 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,14) 6.3126 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,21) -172.7293 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 159.3278 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,21) -19.7141 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,15) -6.4024 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,19) 175.4163 calculate D2E/DX2 analytically ! ! D76 D(21,13,14,15) 172.6637 calculate D2E/DX2 analytically ! ! D77 D(21,13,14,19) -5.5177 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,20) -178.0549 calculate D2E/DX2 analytically ! ! D80 D(19,14,15,16) 178.0549 calculate D2E/DX2 analytically ! ! D81 D(19,14,15,20) 0.0 calculate D2E/DX2 analytically ! ! D82 D(14,15,16,11) 6.4024 calculate D2E/DX2 analytically ! ! D83 D(14,15,16,22) -172.6636 calculate D2E/DX2 analytically ! ! D84 D(20,15,16,11) -175.4162 calculate D2E/DX2 analytically ! ! D85 D(20,15,16,22) 5.5178 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503009 -1.154992 0.530922 2 6 0 2.598315 -0.699081 -0.223694 3 6 0 2.598049 0.700040 -0.223672 4 6 0 1.502569 1.155510 0.530959 5 1 0 0.035581 -0.000039 1.729782 6 1 0 1.312326 -2.194612 0.774159 7 1 0 3.253114 -1.328202 -0.817443 8 1 0 3.252609 1.329430 -0.817400 9 1 0 1.311491 2.195050 0.774230 10 6 0 1.074627 0.000164 1.402181 11 6 0 -0.098477 -0.705760 -0.947649 12 6 0 -0.098733 0.705741 -0.947623 13 6 0 -1.209571 1.459388 -0.318509 14 6 0 -2.231690 0.671510 0.428004 15 6 0 -2.231448 -0.672348 0.427978 16 6 0 -1.209045 -1.459830 -0.318565 17 1 0 0.394691 -1.249047 -1.745409 18 1 0 0.394240 1.249237 -1.745361 19 1 0 -2.990196 1.255556 0.943317 20 1 0 -2.989744 -1.256688 0.943268 21 8 0 -1.315551 2.679315 -0.409073 22 8 0 -1.314587 -2.679791 -0.409176 23 1 0 1.707738 0.000270 2.304904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406057 0.000000 3 C 2.282470 1.399121 0.000000 4 C 2.310502 2.282470 1.406057 0.000000 5 H 2.219127 3.297322 3.297322 2.219127 0.000000 6 H 1.084590 2.210451 3.320808 3.364322 2.712830 7 H 2.216069 1.084939 2.212564 3.324368 4.313339 8 H 3.324368 2.212565 1.084939 2.216069 4.313339 9 H 3.364321 3.320808 2.210451 1.084590 2.712829 10 C 1.508969 2.335388 2.335388 1.508969 1.089467 11 C 2.225475 2.792283 3.125967 2.866000 2.772121 12 C 2.866007 3.125967 2.792270 2.225459 2.772123 13 C 3.861943 4.378125 3.883758 2.858259 2.806391 14 C 4.158687 5.062824 4.873590 3.766902 2.699282 15 C 3.766923 4.873603 5.062820 4.158673 2.699281 16 C 2.858284 3.883778 4.378129 3.861936 2.806387 17 H 2.533554 2.733869 3.312011 3.491582 3.710247 18 H 3.491582 3.312003 2.733849 2.533538 3.710248 19 H 5.115633 6.034400 5.735761 4.512759 3.369032 20 H 4.512781 5.735776 6.034398 5.115620 3.369030 21 O 4.850751 5.173614 4.389553 3.338779 3.684997 22 O 3.338809 4.389581 5.173625 4.850749 3.684992 23 H 2.126865 2.770564 2.770564 2.126864 1.768297 6 7 8 9 10 6 H 0.000000 7 H 2.655282 0.000000 8 H 4.326272 2.657631 0.000000 9 H 4.389662 4.326272 2.655283 0.000000 10 C 2.295202 3.381877 3.381877 2.295202 0.000000 11 C 2.677998 3.411385 3.922848 3.656169 2.719596 12 C 3.656183 3.922850 3.411369 2.677975 2.719594 13 C 4.572265 5.285372 4.491863 2.844473 3.210556 14 C 4.571054 5.969344 5.662281 3.872361 3.511618 15 C 3.872398 5.662300 5.969335 4.571026 3.511621 16 C 2.844515 4.491889 5.285372 4.572247 3.210562 17 H 2.843303 3.006322 3.959475 4.364734 3.454007 18 H 4.364741 3.959468 3.006296 2.843282 3.454002 19 H 5.517606 6.982479 6.486771 4.406331 4.278943 20 H 4.406371 6.486794 6.982473 5.517580 4.278947 21 O 5.662239 6.090949 4.780901 2.921655 4.021374 22 O 2.921704 4.780938 6.090959 5.662227 4.021383 23 H 2.705002 3.728549 3.728548 2.705001 1.102605 11 12 13 14 15 11 C 0.000000 12 C 1.411501 0.000000 13 C 2.513606 1.482475 0.000000 14 C 2.887888 2.538312 1.490893 0.000000 15 C 2.538313 2.887885 2.479067 1.343858 0.000000 16 C 1.482475 2.513604 2.919218 2.479068 1.490893 17 H 1.083880 2.168208 3.456200 3.912817 3.457282 18 H 2.168207 1.083879 2.156914 3.457281 3.912815 19 H 3.972978 3.498359 2.191889 1.087193 2.134968 20 H 3.498359 3.972976 3.483987 2.134968 1.087193 21 O 3.637316 2.380268 1.227866 2.360358 3.573957 22 O 2.380269 3.637314 4.141504 3.573957 2.360358 23 H 3.786818 3.786814 4.185930 4.415021 4.415026 16 17 18 19 20 16 C 0.000000 17 H 2.156914 0.000000 18 H 3.456199 2.498284 0.000000 19 H 3.483987 4.995973 4.322434 0.000000 20 H 2.191889 4.322434 4.995971 2.512244 0.000000 21 O 4.141504 4.488067 2.598879 2.580792 4.485963 22 O 1.227866 2.598880 4.488066 4.485963 2.580790 23 H 4.185941 4.437332 4.437323 5.049777 5.049785 21 22 23 21 O 0.000000 22 O 5.359106 0.000000 23 H 4.866542 4.866560 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -1.546400 1.155259 0.495967 2 6 0 -2.612299 0.699568 -0.299773 3 6 0 -2.612296 -0.699554 -0.299776 4 6 0 -1.546394 -1.155243 0.495961 5 1 0 -0.125846 0.000009 1.749740 6 1 0 -1.364913 2.194839 0.746307 7 1 0 -3.243925 1.328822 -0.917980 8 1 0 -3.243918 -1.328809 -0.917986 9 1 0 -1.364900 -2.194823 0.746296 10 6 0 -1.151680 0.000007 1.382858 11 6 0 0.110077 0.705754 -0.920638 12 6 0 0.110068 -0.705747 -0.920638 13 6 0 1.196035 -1.459614 -0.249751 14 6 0 2.189170 -0.671941 0.535116 15 6 0 2.189180 0.671917 0.535115 16 6 0 1.196056 1.459604 -0.249751 17 1 0 -0.352292 1.249149 -1.736563 18 1 0 -0.352309 -1.249135 -1.736562 19 1 0 2.927419 -1.256139 1.078890 20 1 0 2.927438 1.256105 1.078888 21 8 0 1.305155 -2.679559 -0.336250 22 8 0 1.305196 2.679547 -0.336252 23 1 0 -1.818667 0.000003 2.260848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239508 0.8871783 0.5918071 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.922272550004 2.183123581004 0.937240874042 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.922272550004 2.183123581004 0.937240874042 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.922272550004 2.183123581004 0.937240874042 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.922272550004 2.183123581004 0.937240874042 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.936530463803 1.321991398052 -0.566488489466 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -4.936530463803 1.321991398052 -0.566488489466 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -4.936530463803 1.321991398052 -0.566488489466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.936530463803 1.321991398052 -0.566488489466 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.936523420654 -1.321964819415 -0.566494785237 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -4.936523420654 -1.321964819415 -0.566494785237 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -4.936523420654 -1.321964819415 -0.566494785237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.936523420654 -1.321964819415 -0.566494785237 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.922261026782 -2.183092722703 0.937230497457 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.922261026782 -2.183092722703 0.937230497457 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.922261026782 -2.183092722703 0.937230497457 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.922261026782 -2.183092722703 0.937230497457 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.237814374467 0.000016846049 3.306528522061 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.237814374467 0.000016846049 3.306528522061 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.579311109749 4.147645216810 1.410315184281 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.579311109749 4.147645216810 1.410315184281 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -6.130130140881 2.511110428094 -1.734731124581 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -6.130130140881 2.511110428094 -1.734731124581 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -6.130117033587 -2.511084932274 -1.734742560483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -6.130117033587 -2.511084932274 -1.734742560483 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.579286819437 -4.147614626926 1.410295215099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.579286819437 -4.147614626926 1.410295215099 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -2.176360598028 0.000013220856 2.613222623380 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 -2.176360598028 0.000013220856 2.613222623380 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 -2.176360598028 0.000013220856 2.613222623380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -2.176360598028 0.000013220856 2.613222623380 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 0.208014595970 1.333682161502 -1.739753964674 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 0.208014595970 1.333682161502 -1.739753964674 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 0.208014595970 1.333682161502 -1.739753964674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 0.208014595970 1.333682161502 -1.739753964674 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 0.207998533129 -1.333667698910 -1.739754594058 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 0.207998533129 -1.333667698910 -1.739754594058 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 0.207998533129 -1.333667698910 -1.739754594058 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 0.207998533129 -1.333667698910 -1.739754594058 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 2.260178681023 -2.758270518062 -0.471960134716 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 40 SP 3 bf 117 - 120 2.260178681023 -2.758270518062 -0.471960134716 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 41 SP 1 bf 121 - 124 2.260178681023 -2.758270518062 -0.471960134716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 2.260178681023 -2.758270518062 -0.471960134716 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 43 S 6 bf 131 - 131 4.136931906092 -1.269784106801 1.011223350593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 44 SP 3 bf 132 - 135 4.136931906092 -1.269784106801 1.011223350593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 45 SP 1 bf 136 - 139 4.136931906092 -1.269784106801 1.011223350593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 46 D 1 bf 140 - 145 4.136931906092 -1.269784106801 1.011223350593 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 47 S 6 bf 146 - 146 4.136950710252 1.269738928284 1.011221592963 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 48 SP 3 bf 147 - 150 4.136950710252 1.269738928284 1.011221592963 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 49 SP 1 bf 151 - 154 4.136950710252 1.269738928284 1.011221592963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 50 D 1 bf 155 - 160 4.136950710252 1.269738928284 1.011221592963 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 161 - 161 2.260218825487 2.758252395253 -0.471961863830 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 52 SP 3 bf 162 - 165 2.260218825487 2.758252395253 -0.471961863830 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 53 SP 1 bf 166 - 169 2.260218825487 2.758252395253 -0.471961863830 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 170 - 175 2.260218825487 2.758252395253 -0.471961863830 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.665734483516 2.360549318180 -3.281627926302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.665734483516 2.360549318180 -3.281627926302 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.665767697496 -2.360522763947 -3.281626463005 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.665767697496 -2.360522763947 -3.281626463005 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 5.532020900106 -2.373758756781 2.038806135033 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 5.532020900106 -2.373758756781 2.038806135033 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 5.532055764402 2.373694246755 2.038803335003 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 5.532055764402 2.373694246755 2.038803335003 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 63 S 6 bf 184 - 184 2.466385912820 -5.063632219485 -0.635420563545 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 64 SP 3 bf 185 - 188 2.466385912820 -5.063632219485 -0.635420563545 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 65 SP 1 bf 189 - 192 2.466385912820 -5.063632219485 -0.635420563545 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 66 D 1 bf 193 - 198 2.466385912820 -5.063632219485 -0.635420563545 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 67 S 6 bf 199 - 199 2.466463547492 5.063610873252 -0.635423830899 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 68 SP 3 bf 200 - 203 2.466463547492 5.063610873252 -0.635423830899 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 69 SP 1 bf 204 - 207 2.466463547492 5.063610873252 -0.635423830899 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 70 D 1 bf 208 - 213 2.466463547492 5.063610873252 -0.635423830899 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -3.436781843965 0.000004879542 4.272384199718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -3.436781843965 0.000004879542 4.272384199718 0.1612777588D+00 0.1000000000D+01 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 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5858528410 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= 5.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\htw14\Desktop\Comp 3\exercise 2\EXO\exo ts dft pop=full gfprint.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) = -575.526509581 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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= 1.08D-14 1.39D-09 XBig12= 2.90D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.05D+01 1.38D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.51D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.04D-03. 64 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.08D-05. 4 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.35D-11 5.83D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.73D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 121.04 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) 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13735 -19.13735 -10.27828 -10.27827 -10.22334 Alpha occ. eigenvalues -- -10.22333 -10.21704 -10.21622 -10.20890 -10.20803 Alpha occ. eigenvalues -- -10.20754 -10.20660 -10.20606 -1.03520 -1.03316 Alpha occ. eigenvalues -- -0.88728 -0.83578 -0.76868 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68781 -0.62361 -0.58756 -0.57409 -0.54805 Alpha occ. eigenvalues -- -0.53575 -0.49170 -0.48633 -0.47402 -0.46925 Alpha occ. eigenvalues -- -0.44179 -0.41914 -0.40926 -0.40532 -0.39945 Alpha occ. eigenvalues -- -0.39485 -0.38956 -0.38866 -0.38104 -0.37269 Alpha occ. eigenvalues -- -0.33451 -0.28740 -0.25607 -0.25577 -0.25012 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09988 -0.03676 -0.01307 0.03529 0.06758 Alpha virt. eigenvalues -- 0.09526 0.10481 0.12820 0.13247 0.13534 Alpha virt. eigenvalues -- 0.15172 0.15592 0.15962 0.17029 0.17072 Alpha virt. eigenvalues -- 0.18732 0.19213 0.21093 0.22013 0.25348 Alpha virt. eigenvalues -- 0.28246 0.29462 0.29978 0.32261 0.34267 Alpha virt. eigenvalues -- 0.36387 0.39856 0.45834 0.46705 0.47947 Alpha virt. eigenvalues -- 0.49616 0.51996 0.52130 0.53039 0.53642 Alpha virt. eigenvalues -- 0.55466 0.57280 0.57825 0.58660 0.59271 Alpha virt. eigenvalues -- 0.61073 0.62474 0.63895 0.65214 0.65514 Alpha virt. eigenvalues -- 0.67638 0.67944 0.68524 0.72209 0.73965 Alpha virt. eigenvalues -- 0.73974 0.78863 0.79709 0.80348 0.81989 Alpha virt. eigenvalues -- 0.82490 0.82496 0.82713 0.83416 0.84793 Alpha virt. eigenvalues -- 0.86129 0.88177 0.88383 0.89343 0.90993 Alpha virt. eigenvalues -- 0.91388 0.93189 0.94855 0.98582 1.01493 Alpha virt. eigenvalues -- 1.02556 1.03846 1.04655 1.05896 1.06165 Alpha virt. eigenvalues -- 1.09507 1.11593 1.14923 1.16925 1.20952 Alpha virt. eigenvalues -- 1.22200 1.22411 1.23066 1.27289 1.32133 Alpha virt. eigenvalues -- 1.32588 1.39173 1.40210 1.40947 1.43483 Alpha virt. eigenvalues -- 1.44674 1.46103 1.47095 1.51410 1.52230 Alpha virt. eigenvalues -- 1.58441 1.63810 1.64498 1.66198 1.70208 Alpha virt. eigenvalues -- 1.77006 1.77208 1.79793 1.82730 1.83852 Alpha virt. eigenvalues -- 1.84603 1.87616 1.89148 1.89590 1.89784 Alpha virt. eigenvalues -- 1.90947 1.93148 1.95675 1.98329 1.98962 Alpha virt. eigenvalues -- 2.03385 2.05054 2.06063 2.07013 2.07480 Alpha virt. eigenvalues -- 2.09037 2.11490 2.13039 2.17998 2.18845 Alpha virt. eigenvalues -- 2.22714 2.25622 2.25646 2.28339 2.30646 Alpha virt. eigenvalues -- 2.32458 2.37531 2.37600 2.40414 2.45152 Alpha virt. eigenvalues -- 2.45267 2.52411 2.57318 2.58328 2.59376 Alpha virt. eigenvalues -- 2.61393 2.62371 2.63844 2.66185 2.66446 Alpha virt. eigenvalues -- 2.68991 2.71292 2.76325 2.84395 2.92102 Alpha virt. eigenvalues -- 2.95080 2.96443 2.97527 3.02380 3.18311 Alpha virt. eigenvalues -- 3.25141 4.03137 4.03809 4.10361 4.16779 Alpha virt. eigenvalues -- 4.22096 4.31852 4.35972 4.36366 4.46125 Alpha virt. eigenvalues -- 4.52081 4.63797 4.64162 4.90997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13735 -19.13735 -10.27828 -10.27827 -10.22334 1 1 C 1S 0.00002 -0.00003 0.00005 0.00000 0.70379 2 2S 0.00010 -0.00011 -0.00007 0.00010 0.03643 3 2PX 0.00001 -0.00003 0.00014 -0.00012 0.00021 4 2PY 0.00002 0.00001 0.00001 -0.00008 -0.00053 5 2PZ 0.00002 0.00000 -0.00005 -0.00001 -0.00012 6 3S -0.00052 0.00068 0.00119 -0.00127 -0.01933 7 3PX -0.00025 0.00017 -0.00099 0.00088 0.00065 8 3PY 0.00007 -0.00023 -0.00098 0.00124 0.00596 9 3PZ -0.00007 0.00002 -0.00043 0.00044 0.00202 10 4XX 0.00001 -0.00003 0.00013 -0.00004 -0.00608 11 4YY 0.00001 -0.00004 0.00005 0.00000 -0.00610 12 4ZZ 0.00003 -0.00005 0.00010 -0.00003 -0.00608 13 4XY 0.00001 -0.00001 0.00000 -0.00001 0.00010 14 4XZ 0.00002 -0.00001 0.00002 -0.00005 0.00008 15 4YZ 0.00000 -0.00001 0.00003 -0.00001 -0.00002 16 2 C 1S 0.00000 0.00001 0.00006 -0.00005 0.01051 17 2S -0.00001 0.00004 0.00019 -0.00018 0.00023 18 2PX -0.00001 0.00000 -0.00001 0.00003 -0.00003 19 2PY -0.00001 -0.00001 0.00002 0.00008 -0.00009 20 2PZ 0.00000 -0.00001 -0.00001 0.00004 -0.00014 21 3S 0.00015 -0.00019 -0.00234 0.00138 0.00928 22 3PX 0.00005 -0.00014 -0.00101 0.00068 0.00375 23 3PY -0.00007 0.00008 0.00037 -0.00013 -0.00128 24 3PZ -0.00005 -0.00004 -0.00079 0.00046 0.00288 25 4XX -0.00001 0.00000 0.00001 0.00001 -0.00024 26 4YY -0.00001 0.00001 0.00004 -0.00004 -0.00027 27 4ZZ -0.00001 0.00002 0.00003 -0.00004 -0.00027 28 4XY 0.00000 0.00001 -0.00001 0.00000 -0.00003 29 4XZ -0.00001 0.00000 -0.00005 0.00005 -0.00013 30 4YZ 0.00000 0.00001 -0.00001 0.00001 -0.00008 31 3 C 1S 0.00001 0.00001 -0.00006 -0.00005 -0.01046 32 2S 0.00002 0.00003 -0.00020 -0.00017 -0.00023 33 2PX 0.00001 0.00000 0.00001 0.00003 0.00003 34 2PY 0.00000 0.00001 0.00001 -0.00008 -0.00009 35 2PZ -0.00001 -0.00001 0.00001 0.00004 0.00014 36 3S -0.00018 -0.00015 0.00240 0.00126 -0.00926 37 3PX -0.00008 -0.00012 0.00104 0.00063 -0.00374 38 3PY -0.00009 -0.00006 0.00038 0.00011 -0.00128 39 3PZ 0.00004 -0.00005 0.00081 0.00042 -0.00287 40 4XX 0.00001 0.00000 -0.00001 0.00001 0.00024 41 4YY 0.00001 0.00001 -0.00005 -0.00004 0.00027 42 4ZZ 0.00002 0.00002 -0.00003 -0.00004 0.00027 43 4XY -0.00001 0.00000 -0.00001 0.00000 -0.00003 44 4XZ 0.00001 0.00000 0.00006 0.00005 0.00013 45 4YZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 46 4 C 1S -0.00002 -0.00002 -0.00005 0.00001 -0.70084 47 2S -0.00012 -0.00009 0.00008 0.00010 -0.03629 48 2PX -0.00002 -0.00002 -0.00015 -0.00011 -0.00021 49 2PY 0.00001 -0.00002 0.00001 0.00007 -0.00053 50 2PZ -0.00002 0.00000 0.00005 -0.00002 0.00012 51 3S 0.00066 0.00055 -0.00125 -0.00121 0.01927 52 3PX 0.00029 0.00011 0.00103 0.00083 -0.00064 53 3PY 0.00012 0.00021 -0.00104 -0.00119 0.00595 54 3PZ 0.00008 0.00001 0.00045 0.00042 -0.00202 55 4XX -0.00001 -0.00003 -0.00013 -0.00003 0.00605 56 4YY -0.00002 -0.00004 -0.00005 0.00000 0.00608 57 4ZZ -0.00004 -0.00005 -0.00010 -0.00002 0.00605 58 4XY 0.00001 0.00001 0.00001 0.00001 0.00010 59 4XZ -0.00002 0.00000 -0.00002 -0.00005 -0.00008 60 4YZ 0.00000 0.00001 0.00003 0.00001 -0.00002 61 5 H 1S 0.00000 -0.00001 0.00000 -0.00012 0.00000 62 2S 0.00002 0.00014 0.00001 0.00061 0.00000 63 6 H 1S 0.00002 0.00001 0.00010 -0.00015 -0.00025 64 2S 0.00005 -0.00002 0.00045 -0.00047 0.00001 65 7 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00004 66 2S -0.00001 -0.00003 -0.00027 0.00019 0.00088 67 8 H 1S 0.00000 -0.00001 0.00001 0.00000 -0.00004 68 2S 0.00001 -0.00003 0.00028 0.00017 -0.00088 69 9 H 1S -0.00002 0.00002 -0.00011 -0.00014 0.00025 70 2S -0.00005 -0.00001 -0.00047 -0.00045 -0.00001 71 10 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00003 72 2S 0.00000 0.00003 0.00000 0.00001 0.00000 73 2PX 0.00000 0.00001 0.00000 -0.00011 0.00000 74 2PY 0.00001 0.00000 0.00004 0.00000 0.00025 75 2PZ 0.00001 0.00005 0.00000 0.00005 0.00000 76 3S -0.00007 -0.00064 0.00001 0.00048 0.00002 77 3PX 0.00000 0.00001 -0.00001 -0.00034 0.00000 78 3PY 0.00030 -0.00003 -0.00018 0.00000 0.00317 79 3PZ 0.00000 0.00001 -0.00002 -0.00083 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 81 4YY 0.00000 -0.00001 0.00000 -0.00004 0.00000 82 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 83 4XY 0.00002 0.00000 0.00006 0.00000 0.00008 84 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 85 4YZ -0.00002 0.00000 0.00004 0.00000 0.00009 86 11 C 1S -0.00003 0.00004 -0.00127 0.00137 -0.00030 87 2S -0.00019 0.00023 0.00039 -0.00029 -0.00121 88 2PX 0.00005 -0.00001 0.00003 -0.00016 -0.00002 89 2PY -0.00005 -0.00008 0.00011 0.00010 -0.00012 90 2PZ -0.00004 0.00005 0.00008 -0.00008 -0.00012 91 3S 0.00340 -0.00135 -0.01057 0.00375 0.00822 92 3PX 0.00088 -0.00069 -0.00373 0.00182 -0.00070 93 3PY -0.00147 0.00060 0.00284 -0.00026 -0.00131 94 3PZ 0.00124 -0.00081 -0.00312 0.00133 0.00292 95 4XX -0.00001 0.00003 0.00022 -0.00020 -0.00010 96 4YY 0.00003 0.00002 0.00020 -0.00020 -0.00030 97 4ZZ -0.00003 0.00009 0.00021 -0.00023 -0.00018 98 4XY 0.00002 0.00001 0.00015 -0.00015 0.00003 99 4XZ 0.00002 -0.00004 0.00001 0.00000 -0.00015 100 4YZ -0.00001 -0.00002 0.00008 -0.00006 -0.00004 101 12 C 1S 0.00004 0.00004 0.00134 0.00131 0.00030 102 2S 0.00024 0.00018 -0.00041 -0.00027 0.00120 103 2PX -0.00006 0.00000 -0.00004 -0.00016 0.00002 104 2PY -0.00003 0.00009 0.00010 -0.00010 -0.00012 105 2PZ 0.00005 0.00004 -0.00008 -0.00007 0.00012 106 3S -0.00362 -0.00058 0.01074 0.00324 -0.00821 107 3PX -0.00101 -0.00048 0.00381 0.00164 0.00070 108 3PY -0.00156 -0.00027 0.00285 0.00012 -0.00131 109 3PZ -0.00139 -0.00052 0.00318 0.00118 -0.00291 110 4XX 0.00001 0.00002 -0.00023 -0.00019 0.00010 111 4YY -0.00003 0.00003 -0.00021 -0.00019 0.00029 112 4ZZ 0.00005 0.00008 -0.00022 -0.00022 0.00018 113 4XY 0.00002 -0.00002 0.00016 0.00014 0.00003 114 4XZ -0.00002 -0.00003 -0.00001 0.00000 0.00015 115 4YZ 0.00000 0.00002 0.00009 0.00006 -0.00004 116 13 C 1S -0.00006 -0.00001 0.71909 0.68486 -0.00002 117 2S 0.00012 0.00025 0.03607 0.03386 -0.00002 118 2PX -0.00002 0.00000 -0.00001 -0.00001 -0.00018 119 2PY -0.00005 -0.00001 -0.00036 -0.00041 0.00009 120 2PZ 0.00001 0.00001 0.00002 0.00005 0.00000 121 3S -0.00106 -0.00168 -0.01297 -0.00810 0.00060 122 3PX -0.00054 -0.00043 0.00115 0.00093 -0.00111 123 3PY 0.00570 0.00308 -0.00966 -0.00462 0.00155 124 3PZ 0.00035 0.00007 -0.00067 -0.00023 -0.00025 125 4XX -0.00006 -0.00003 -0.00659 -0.00637 0.00016 126 4YY -0.00079 -0.00054 -0.00576 -0.00567 0.00010 127 4ZZ -0.00011 -0.00004 -0.00656 -0.00641 0.00003 128 4XY 0.00007 0.00005 -0.00010 -0.00009 -0.00005 129 4XZ 0.00005 0.00000 0.00001 0.00009 -0.00001 130 4YZ -0.00004 -0.00003 0.00007 0.00008 0.00004 131 14 C 1S 0.00001 0.00002 0.00143 0.00143 -0.00010 132 2S 0.00014 0.00013 -0.00042 -0.00022 -0.00005 133 2PX 0.00001 -0.00002 0.00013 0.00015 0.00003 134 2PY -0.00002 0.00010 0.00012 -0.00007 0.00002 135 2PZ 0.00001 -0.00001 0.00007 0.00016 0.00003 136 3S -0.00306 0.00011 0.01142 0.00228 -0.00052 137 3PX 0.00141 0.00053 -0.00458 -0.00157 -0.00005 138 3PY -0.00168 -0.00052 0.00359 0.00046 -0.00092 139 3PZ 0.00092 0.00036 -0.00303 -0.00116 -0.00013 140 4XX -0.00003 0.00001 -0.00023 -0.00020 -0.00003 141 4YY -0.00010 -0.00001 -0.00030 -0.00020 -0.00003 142 4ZZ -0.00001 0.00003 -0.00027 -0.00022 -0.00004 143 4XY -0.00002 0.00000 -0.00014 -0.00011 -0.00001 144 4XZ -0.00003 -0.00004 -0.00005 -0.00001 0.00000 145 4YZ -0.00002 0.00000 -0.00013 -0.00012 0.00001 146 15 C 1S -0.00001 0.00002 -0.00136 0.00150 0.00010 147 2S -0.00011 0.00016 0.00041 -0.00024 0.00005 148 2PX -0.00002 -0.00002 -0.00012 0.00015 -0.00003 149 2PY -0.00004 -0.00009 0.00012 0.00006 0.00002 150 2PZ -0.00001 -0.00001 -0.00007 0.00017 -0.00003 151 3S 0.00301 -0.00056 -0.01130 0.00283 0.00052 152 3PX -0.00126 0.00082 0.00450 -0.00179 0.00005 153 3PY -0.00153 0.00088 0.00356 -0.00063 -0.00092 154 3PZ -0.00082 0.00055 0.00297 -0.00130 0.00013 155 4XX 0.00003 0.00000 0.00022 -0.00021 0.00003 156 4YY 0.00009 -0.00004 0.00029 -0.00021 0.00003 157 4ZZ 0.00001 0.00003 0.00026 -0.00024 0.00004 158 4XY -0.00002 0.00000 -0.00014 0.00011 -0.00001 159 4XZ 0.00002 -0.00005 0.00005 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207 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 -0.00040 -0.00580 209 4YY 0.00000 0.00000 0.00000 -0.00035 -0.00610 210 4ZZ 0.00000 0.00000 0.00000 -0.00043 -0.00476 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 2PX 0.73956 202 2PY 0.00000 0.60251 203 2PZ 0.00000 0.00000 0.64499 204 3S 0.00000 0.00000 0.00000 0.77268 205 3PX 0.25569 0.00000 0.00000 0.00000 0.35369 206 3PY 0.00000 0.16356 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.21825 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 -0.00799 0.00000 209 4YY 0.00000 0.00000 0.00000 -0.01682 0.00000 210 4ZZ 0.00000 0.00000 0.00000 -0.00629 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 206 207 208 209 210 206 3PY 0.17852 207 3PZ 0.00000 0.29580 208 4XX 0.00000 0.00000 0.00052 209 4YY 0.00000 0.00000 -0.00005 0.00322 210 4ZZ 0.00000 0.00000 0.00014 -0.00006 0.00042 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 211 212 213 214 215 211 4XY 0.00185 212 4XZ 0.00000 0.00006 213 4YZ 0.00000 0.00000 0.00195 214 23 H 1S 0.00000 0.00000 0.00000 0.20917 215 2S 0.00000 0.00000 0.00000 0.10236 0.13905 Gross orbital populations: 1 1 1 C 1S 1.99268 2 2S 0.71014 3 2PX 0.63514 4 2PY 0.74986 5 2PZ 0.62067 6 3S 0.61800 7 3PX 0.30455 8 3PY 0.23003 9 3PZ 0.27477 10 4XX -0.01235 11 4YY 0.01450 12 4ZZ -0.01229 13 4XY 0.00566 14 4XZ 0.00618 15 4YZ 0.00830 16 2 C 1S 1.99202 17 2S 0.71247 18 2PX 0.66206 19 2PY 0.75224 20 2PZ 0.65460 21 3S 0.51494 22 3PX 0.26436 23 3PY 0.20134 24 3PZ 0.32639 25 4XX -0.00663 26 4YY 0.00277 27 4ZZ -0.01073 28 4XY 0.00967 29 4XZ 0.00626 30 4YZ 0.00892 31 3 C 1S 1.99202 32 2S 0.71247 33 2PX 0.66206 34 2PY 0.75224 35 2PZ 0.65460 36 3S 0.51494 37 3PX 0.26436 38 3PY 0.20134 39 3PZ 0.32639 40 4XX -0.00663 41 4YY 0.00277 42 4ZZ -0.01073 43 4XY 0.00967 44 4XZ 0.00626 45 4YZ 0.00892 46 4 C 1S 1.99268 47 2S 0.71014 48 2PX 0.63514 49 2PY 0.74986 50 2PZ 0.62067 51 3S 0.61800 52 3PX 0.30455 53 3PY 0.23003 54 3PZ 0.27477 55 4XX -0.01235 56 4YY 0.01450 57 4ZZ -0.01229 58 4XY 0.00566 59 4XZ 0.00618 60 4YZ 0.00830 61 5 H 1S 0.52771 62 2S 0.30723 63 6 H 1S 0.52646 64 2S 0.30581 65 7 H 1S 0.52922 66 2S 0.32574 67 8 H 1S 0.52922 68 2S 0.32574 69 9 H 1S 0.52646 70 2S 0.30581 71 10 C 1S 1.99220 72 2S 0.68616 73 2PX 0.73599 74 2PY 0.67639 75 2PZ 0.71072 76 3S 0.59802 77 3PX 0.35500 78 3PY 0.25500 79 3PZ 0.27534 80 4XX 0.00819 81 4YY -0.00786 82 4ZZ 0.00047 83 4XY 0.00610 84 4XZ 0.01172 85 4YZ 0.01007 86 11 C 1S 1.99267 87 2S 0.69748 88 2PX 0.63951 89 2PY 0.75027 90 2PZ 0.66113 91 3S 0.61639 92 3PX 0.31621 93 3PY 0.19004 94 3PZ 0.35140 95 4XX -0.01129 96 4YY 0.00193 97 4ZZ -0.00622 98 4XY 0.00870 99 4XZ 0.00525 100 4YZ 0.00960 101 12 C 1S 1.99267 102 2S 0.69748 103 2PX 0.63951 104 2PY 0.75027 105 2PZ 0.66113 106 3S 0.61639 107 3PX 0.31621 108 3PY 0.19004 109 3PZ 0.35140 110 4XX -0.01129 111 4YY 0.00193 112 4ZZ -0.00622 113 4XY 0.00870 114 4XZ 0.00525 115 4YZ 0.00960 116 13 C 1S 1.99233 117 2S 0.72860 118 2PX 0.66049 119 2PY 0.73737 120 2PZ 0.57520 121 3S 0.38506 122 3PX 0.15544 123 3PY 0.02516 124 3PZ 0.23217 125 4XX -0.01077 126 4YY 0.01154 127 4ZZ -0.01906 128 4XY 0.03255 129 4XZ 0.00525 130 4YZ 0.02444 131 14 C 1S 1.99202 132 2S 0.71538 133 2PX 0.66457 134 2PY 0.78494 135 2PZ 0.61034 136 3S 0.57196 137 3PX 0.29923 138 3PY 0.17652 139 3PZ 0.34564 140 4XX -0.00561 141 4YY 0.00401 142 4ZZ -0.01440 143 4XY 0.01133 144 4XZ 0.00471 145 4YZ 0.00882 146 15 C 1S 1.99202 147 2S 0.71538 148 2PX 0.66458 149 2PY 0.78494 150 2PZ 0.61034 151 3S 0.57196 152 3PX 0.29923 153 3PY 0.17652 154 3PZ 0.34564 155 4XX -0.00561 156 4YY 0.00401 157 4ZZ -0.01440 158 4XY 0.01133 159 4XZ 0.00471 160 4YZ 0.00882 161 16 C 1S 1.99233 162 2S 0.72860 163 2PX 0.66049 164 2PY 0.73737 165 2PZ 0.57520 166 3S 0.38506 167 3PX 0.15544 168 3PY 0.02517 169 3PZ 0.23217 170 4XX -0.01077 171 4YY 0.01154 172 4ZZ -0.01906 173 4XY 0.03255 174 4XZ 0.00525 175 4YZ 0.02444 176 17 H 1S 0.52855 177 2S 0.30810 178 18 H 1S 0.52855 179 2S 0.30810 180 19 H 1S 0.52715 181 2S 0.31103 182 20 H 1S 0.52715 183 2S 0.31103 184 21 O 1S 1.99244 185 2S 0.90617 186 2PX 1.02946 187 2PY 0.91899 188 2PZ 0.91050 189 3S 1.06532 190 3PX 0.64609 191 3PY 0.44311 192 3PZ 0.58738 193 4XX -0.01415 194 4YY -0.00029 195 4ZZ -0.01182 196 4XY 0.00790 197 4XZ 0.00025 198 4YZ 0.00903 199 22 O 1S 1.99244 200 2S 0.90617 201 2PX 1.02946 202 2PY 0.91899 203 2PZ 0.91050 204 3S 1.06532 205 3PX 0.64609 206 3PY 0.44311 207 3PZ 0.58738 208 4XX -0.01415 209 4YY -0.00029 210 4ZZ -0.01182 211 4XY 0.00790 212 4XZ 0.00025 213 4YZ 0.00903 214 23 H 1S 0.51602 215 2S 0.30103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067121 0.519962 -0.050021 -0.073475 -0.033252 0.363821 2 C 0.519962 4.897089 0.533768 -0.050022 0.005174 -0.038371 3 C -0.050021 0.533768 4.897090 0.519961 0.005174 0.006750 4 C -0.073475 -0.050022 0.519961 5.067125 -0.033252 0.005238 5 H -0.033252 0.005174 0.005174 -0.033252 0.554228 -0.001117 6 H 0.363821 -0.038371 0.006750 0.005238 -0.001117 0.550720 7 H -0.049462 0.369803 -0.047480 0.006185 -0.000116 -0.003472 8 H 0.006185 -0.047480 0.369803 -0.049462 -0.000116 -0.000106 9 H 0.005238 0.006750 -0.038370 0.363820 -0.001117 -0.000127 10 C 0.366932 -0.070115 -0.070115 0.366932 0.361434 -0.040173 11 C 0.100498 -0.007213 -0.024350 -0.031581 -0.004830 -0.018385 12 C -0.031580 -0.024349 -0.007214 0.100499 -0.004830 0.001407 13 C 0.000207 0.000425 0.000364 -0.002379 -0.000067 0.000022 14 C -0.000602 -0.000022 0.000027 -0.000188 0.008320 -0.000072 15 C -0.000188 0.000027 -0.000022 -0.000602 0.008320 0.000271 16 C -0.002378 0.000364 0.000425 0.000207 -0.000067 0.000725 17 H -0.010080 -0.003032 -0.000259 0.000948 0.000174 0.000398 18 H 0.000948 -0.000259 -0.003032 -0.010081 0.000174 -0.000059 19 H 0.000003 0.000001 0.000000 -0.000002 0.000023 0.000001 20 H -0.000002 0.000000 0.000001 0.000003 0.000023 -0.000011 21 O 0.000015 -0.000001 0.000081 -0.004476 -0.000124 0.000000 22 O -0.004475 0.000081 -0.000001 0.000015 -0.000124 0.005249 23 H -0.029572 -0.001899 -0.001899 -0.029572 -0.029082 -0.000439 7 8 9 10 11 12 1 C -0.049462 0.006185 0.005238 0.366932 0.100498 -0.031580 2 C 0.369803 -0.047480 0.006750 -0.070115 -0.007213 -0.024349 3 C -0.047480 0.369803 -0.038370 -0.070115 -0.024350 -0.007214 4 C 0.006185 -0.049462 0.363820 0.366932 -0.031581 0.100499 5 H -0.000116 -0.000116 -0.001117 0.361434 -0.004830 -0.004830 6 H -0.003472 -0.000106 -0.000127 -0.040173 -0.018385 0.001407 7 H 0.576076 -0.003228 -0.000106 0.006412 -0.000241 -0.000169 8 H -0.003228 0.576076 -0.003472 0.006412 -0.000169 -0.000241 9 H -0.000106 -0.003472 0.550719 -0.040172 0.001408 -0.018386 10 C 0.006412 0.006412 -0.040172 5.115586 -0.012525 -0.012526 11 C -0.000241 -0.000169 0.001408 -0.012525 5.422012 0.303230 12 C -0.000169 -0.000241 -0.018386 -0.012526 0.303230 5.422016 13 C 0.000006 -0.000048 0.000725 -0.005228 -0.006542 0.350922 14 C 0.000000 0.000002 0.000271 -0.003518 -0.001131 -0.109450 15 C 0.000002 0.000000 -0.000072 -0.003518 -0.109450 -0.001131 16 C -0.000048 0.000006 0.000022 -0.005228 0.350924 -0.006542 17 H 0.000999 -0.000030 -0.000059 0.001301 0.351087 -0.030757 18 H -0.000030 0.000999 0.000398 0.001301 -0.030756 0.351087 19 H 0.000000 0.000000 -0.000011 0.000007 -0.000714 0.006800 20 H 0.000000 0.000000 0.000001 0.000007 0.006800 -0.000714 21 O 0.000000 0.000001 0.005250 -0.000166 0.005179 -0.073537 22 O 0.000001 0.000000 0.000000 -0.000166 -0.073537 0.005179 23 H -0.000173 -0.000173 -0.000439 0.350637 0.003341 0.003341 13 14 15 16 17 18 1 C 0.000207 -0.000602 -0.000188 -0.002378 -0.010080 0.000948 2 C 0.000425 -0.000022 0.000027 0.000364 -0.003032 -0.000259 3 C 0.000364 0.000027 -0.000022 0.000425 -0.000259 -0.003032 4 C -0.002379 -0.000188 -0.000602 0.000207 0.000948 -0.010081 5 H -0.000067 0.008320 0.008320 -0.000067 0.000174 0.000174 6 H 0.000022 -0.000072 0.000271 0.000725 0.000398 -0.000059 7 H 0.000006 0.000000 0.000002 -0.000048 0.000999 -0.000030 8 H -0.000048 0.000002 0.000000 0.000006 -0.000030 0.000999 9 H 0.000725 0.000271 -0.000072 0.000022 -0.000059 0.000398 10 C -0.005228 -0.003518 -0.003518 -0.005228 0.001301 0.001301 11 C -0.006542 -0.001131 -0.109450 0.350924 0.351087 -0.030756 12 C 0.350922 -0.109450 -0.001131 -0.006542 -0.030757 0.351087 13 C 4.407413 0.372318 -0.015888 -0.018519 0.002515 -0.031502 14 C 0.372318 5.250703 0.415423 -0.015888 -0.000555 0.006349 15 C -0.015888 0.415423 5.250703 0.372317 0.006349 -0.000555 16 C -0.018519 -0.015888 0.372317 4.407411 -0.031502 0.002515 17 H 0.002515 -0.000555 0.006349 -0.031502 0.553794 -0.006307 18 H -0.031502 0.006349 -0.000555 0.002515 -0.006307 0.553794 19 H -0.031621 0.342239 -0.034473 0.003336 0.000016 -0.000153 20 H 0.003336 -0.034473 0.342239 -0.031621 -0.000153 0.000016 21 O 0.509322 -0.066268 0.005983 -0.000068 -0.000054 0.001894 22 O -0.000068 0.005983 -0.066268 0.509323 0.001894 -0.000054 23 H 0.000066 -0.000001 -0.000001 0.000066 -0.000033 -0.000033 19 20 21 22 23 1 C 0.000003 -0.000002 0.000015 -0.004475 -0.029572 2 C 0.000001 0.000000 -0.000001 0.000081 -0.001899 3 C 0.000000 0.000001 0.000081 -0.000001 -0.001899 4 C -0.000002 0.000003 -0.004476 0.000015 -0.029572 5 H 0.000023 0.000023 -0.000124 -0.000124 -0.029082 6 H 0.000001 -0.000011 0.000000 0.005249 -0.000439 7 H 0.000000 0.000000 0.000000 0.000001 -0.000173 8 H 0.000000 0.000000 0.000001 0.000000 -0.000173 9 H -0.000011 0.000001 0.005250 0.000000 -0.000439 10 C 0.000007 0.000007 -0.000166 -0.000166 0.350637 11 C -0.000714 0.006800 0.005179 -0.073537 0.003341 12 C 0.006800 -0.000714 -0.073537 0.005179 0.003341 13 C -0.031621 0.003336 0.509322 -0.000068 0.000066 14 C 0.342239 -0.034473 -0.066268 0.005983 -0.000001 15 C -0.034473 0.342239 0.005983 -0.066268 -0.000001 16 C 0.003336 -0.031621 -0.000068 0.509323 0.000066 17 H 0.000016 -0.000153 -0.000054 0.001894 -0.000033 18 H -0.000153 0.000016 0.001894 -0.000054 -0.000033 19 H 0.557545 -0.006675 0.001934 -0.000069 -0.000001 20 H -0.006675 0.557544 -0.000069 0.001934 -0.000001 21 O 0.001934 -0.000069 8.105477 0.000000 -0.000012 22 O -0.000069 0.001934 0.000000 8.105476 -0.000012 23 H -0.000001 -0.000001 -0.000012 -0.000012 0.552938 Mulliken charges: 1 1 C -0.145843 2 C -0.090680 3 C -0.090679 4 C -0.145844 5 H 0.165052 6 H 0.167729 7 H 0.145043 8 H 0.145043 9 H 0.167730 10 C -0.313512 11 C -0.223053 12 C -0.223054 13 C 0.464222 14 C -0.169464 15 C -0.169464 16 C 0.464221 17 H 0.163346 18 H 0.163347 19 H 0.161816 20 H 0.161816 21 O -0.490363 22 O -0.490363 23 H 0.182955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021886 2 C 0.054363 3 C 0.054363 4 C 0.021886 10 C 0.034495 11 C -0.059707 12 C -0.059708 13 C 0.464222 14 C -0.007648 15 C -0.007648 16 C 0.464221 21 O -0.490363 22 O -0.490363 APT charges: 1 1 C 0.070535 2 C -0.063162 3 C -0.063161 4 C 0.070528 5 H 0.031046 6 H 0.025918 7 H 0.051499 8 H 0.051500 9 H 0.025920 10 C -0.040843 11 C -0.185361 12 C -0.185357 13 C 0.845854 14 C -0.085465 15 C -0.085463 16 C 0.845855 17 H 0.004396 18 H 0.004395 19 H 0.029594 20 H 0.029595 21 O -0.694000 22 O -0.694002 23 H 0.010178 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096453 2 C -0.011663 3 C -0.011661 4 C 0.096449 10 C 0.000381 11 C -0.180966 12 C -0.180961 13 C 0.845854 14 C -0.055871 15 C -0.055868 16 C 0.845855 21 O -0.694000 22 O -0.694002 Electronic spatial extent (au): = 1993.2355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5126 Y= 0.0000 Z= 1.1689 Tot= 2.7712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9619 YY= -90.6771 ZZ= -70.3755 XY= -0.0002 XZ= 4.5641 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7096 YY= -14.0056 ZZ= 6.2960 XY= -0.0002 XZ= 4.5641 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1636 YYY= 0.0004 ZZZ= -1.8765 XYY= -30.8443 XXY= -0.0004 XXZ= 0.1930 XZZ= 0.3982 YZZ= 0.0000 YYZ= 8.5531 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1302.3063 YYYY= -1092.1115 ZZZZ= -304.1152 XXXY= -0.0007 XXXZ= 54.6821 YYYX= -0.0012 YYYZ= 0.0000 ZZZX= -2.3665 ZZZY= 0.0000 XXYY= -393.4083 XXZZ= -261.8644 YYZZ= -198.7897 XXYZ= 0.0001 YYXZ= 16.8878 ZZXY= 0.0001 N-N= 7.675858528410D+02 E-N=-2.873887475376D+03 KE= 5.702135570383D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137348 29.025517 2 O -19.137346 29.027123 3 O -10.278281 15.887674 4 O -10.278273 15.885533 5 O -10.223345 15.889090 6 O -10.223332 15.885954 7 O -10.217035 15.873238 8 O -10.216217 15.886671 9 O -10.208899 15.884105 10 O -10.208032 15.880671 11 O -10.207538 15.891929 12 O -10.206596 15.876049 13 O -10.206055 15.886354 14 O -1.035198 2.601270 15 O -1.033162 2.647628 16 O -0.887276 1.405073 17 O -0.835776 1.605818 18 O -0.768678 1.597114 19 O -0.727943 1.499362 20 O -0.724870 1.554617 21 O -0.687807 1.854345 22 O -0.623611 1.423456 23 O -0.587556 1.453371 24 O -0.574095 1.441379 25 O -0.548055 1.327143 26 O -0.535751 0.979501 27 O -0.491699 1.478403 28 O -0.486327 1.485139 29 O -0.474018 1.139964 30 O -0.469253 1.615655 31 O -0.441793 1.216350 32 O -0.419140 2.109704 33 O -0.409261 1.377161 34 O -0.405319 1.372401 35 O -0.399449 1.747460 36 O -0.394848 1.478544 37 O -0.389556 1.496717 38 O -0.388662 1.571049 39 O -0.381038 1.518707 40 O -0.372693 1.397977 41 O -0.334505 1.091558 42 O -0.287404 1.551211 43 O -0.256072 1.738507 44 O -0.255774 2.381330 45 O -0.250120 1.351258 46 O -0.243502 1.817695 47 V -0.099877 1.794187 48 V -0.036764 1.470073 49 V -0.013070 1.442059 50 V 0.035288 1.907544 51 V 0.067582 1.581539 52 V 0.095258 0.963530 53 V 0.104809 0.998113 54 V 0.128199 1.010985 55 V 0.132471 1.017634 56 V 0.135342 1.664685 57 V 0.151715 1.114882 58 V 0.155923 1.254839 59 V 0.159622 1.249377 60 V 0.170291 1.059417 61 V 0.170724 1.245901 62 V 0.187324 1.899062 63 V 0.192135 1.431190 64 V 0.210928 1.414202 65 V 0.220126 1.581604 66 V 0.253484 1.672533 67 V 0.282458 1.408799 68 V 0.294619 1.811147 69 V 0.299776 1.830362 70 V 0.322607 1.552962 71 V 0.342666 2.133549 72 V 0.363872 1.968704 73 V 0.398562 2.421853 74 V 0.458344 2.344224 75 V 0.467050 1.681013 76 V 0.479472 2.194847 77 V 0.496165 1.896366 78 V 0.519959 2.098449 79 V 0.521295 1.903881 80 V 0.530394 2.093580 81 V 0.536424 1.930524 82 V 0.554663 1.975045 83 V 0.572800 2.172902 84 V 0.578251 2.558866 85 V 0.586599 1.999612 86 V 0.592714 2.126154 87 V 0.610732 2.306308 88 V 0.624737 2.211683 89 V 0.638946 2.297047 90 V 0.652138 2.833335 91 V 0.655144 2.970238 92 V 0.676379 2.508634 93 V 0.679442 2.623201 94 V 0.685242 2.518158 95 V 0.722088 2.426914 96 V 0.739648 2.366692 97 V 0.739744 2.382163 98 V 0.788626 2.931899 99 V 0.797085 2.483904 100 V 0.803480 2.449614 101 V 0.819886 2.614042 102 V 0.824903 2.587257 103 V 0.824963 2.455414 104 V 0.827125 2.775381 105 V 0.834155 2.882565 106 V 0.847928 2.728039 107 V 0.861285 2.532558 108 V 0.881766 2.562290 109 V 0.883834 2.591116 110 V 0.893428 2.607481 111 V 0.909934 2.481032 112 V 0.913882 2.472165 113 V 0.931893 2.569621 114 V 0.948551 2.494349 115 V 0.985824 2.570823 116 V 1.014926 2.350603 117 V 1.025560 2.599920 118 V 1.038461 2.582415 119 V 1.046551 3.228481 120 V 1.058960 2.915160 121 V 1.061652 2.925152 122 V 1.095065 2.505119 123 V 1.115933 3.077277 124 V 1.149232 2.334516 125 V 1.169252 2.298504 126 V 1.209522 2.313653 127 V 1.222000 2.480376 128 V 1.224106 2.410439 129 V 1.230656 2.509905 130 V 1.272889 2.490874 131 V 1.321325 2.706107 132 V 1.325875 2.502626 133 V 1.391726 2.655639 134 V 1.402097 2.563282 135 V 1.409466 2.586662 136 V 1.434826 2.639999 137 V 1.446741 2.641657 138 V 1.461026 2.681583 139 V 1.470952 2.794379 140 V 1.514100 2.726398 141 V 1.522305 2.696279 142 V 1.584407 2.881348 143 V 1.638098 2.894353 144 V 1.644982 2.884999 145 V 1.661976 2.914655 146 V 1.702080 3.200703 147 V 1.770062 2.852992 148 V 1.772078 3.005410 149 V 1.797934 3.077315 150 V 1.827296 3.075353 151 V 1.838518 3.120904 152 V 1.846028 3.178073 153 V 1.876162 3.222492 154 V 1.891478 3.158422 155 V 1.895902 3.456377 156 V 1.897841 3.347306 157 V 1.909471 3.058728 158 V 1.931475 3.222902 159 V 1.956747 3.344808 160 V 1.983286 3.381340 161 V 1.989621 3.805086 162 V 2.033853 3.420343 163 V 2.050539 3.424983 164 V 2.060632 3.638474 165 V 2.070126 3.367659 166 V 2.074805 3.494316 167 V 2.090370 3.487206 168 V 2.114903 3.561681 169 V 2.130389 3.542503 170 V 2.179976 3.670436 171 V 2.188446 3.547851 172 V 2.227141 3.576021 173 V 2.256222 3.592760 174 V 2.256456 3.618232 175 V 2.283388 3.584252 176 V 2.306464 3.768024 177 V 2.324583 3.768434 178 V 2.375306 3.723489 179 V 2.376002 3.779100 180 V 2.404144 3.753597 181 V 2.451524 4.029565 182 V 2.452674 3.831677 183 V 2.524113 4.156917 184 V 2.573176 4.038065 185 V 2.583277 3.992599 186 V 2.593763 3.882752 187 V 2.613930 4.264498 188 V 2.623712 4.571221 189 V 2.638440 4.091606 190 V 2.661851 4.435165 191 V 2.664464 4.204066 192 V 2.689912 4.196991 193 V 2.712915 4.524847 194 V 2.763252 4.506591 195 V 2.843949 4.551320 196 V 2.921021 4.773226 197 V 2.950796 4.473514 198 V 2.964428 4.603208 199 V 2.975267 5.029225 200 V 3.023796 5.012900 201 V 3.183108 4.868926 202 V 3.251413 5.164770 203 V 4.031368 10.143187 204 V 4.038094 10.536927 205 V 4.103612 10.244672 206 V 4.167786 10.229856 207 V 4.220961 10.333371 208 V 4.318516 10.335651 209 V 4.359720 10.542701 210 V 4.363663 10.875943 211 V 4.461246 10.563203 212 V 4.520811 10.462443 213 V 4.637966 10.769784 214 V 4.641620 11.162009 215 V 4.909971 11.637089 Total kinetic energy from orbitals= 5.702135570383D+02 Exact polarizability: 142.191 0.000 138.807 6.815 0.000 82.128 Approx polarizability: 235.954 0.001 305.179 1.092 0.000 133.780 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 --- -443.8617 -18.6950 -10.5106 -2.5945 -0.0013 -0.0011 Low frequencies --- -0.0011 76.3313 99.2216 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.4307290 14.4154582 25.2935717 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 -- -443.8617 76.1630 99.2209 Red. masses -- 9.8054 4.0891 8.2251 Frc consts -- 1.1382 0.0140 0.0477 IR Inten -- 0.5048 0.4272 12.0843 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.05 -0.25 -0.03 0.07 -0.20 -0.03 0.00 0.06 2 6 -0.01 -0.06 -0.04 -0.02 -0.09 -0.12 -0.02 0.00 0.05 3 6 -0.01 0.06 -0.04 0.02 -0.09 0.12 -0.02 0.00 0.05 4 6 0.35 0.05 -0.25 0.03 0.07 0.20 -0.03 0.00 0.06 5 1 -0.03 0.00 0.18 0.00 0.31 0.00 -0.04 0.00 0.07 6 1 0.13 -0.04 -0.11 -0.07 0.12 -0.35 -0.05 0.00 0.07 7 1 -0.08 -0.02 0.07 -0.04 -0.21 -0.22 -0.02 0.00 0.04 8 1 -0.08 0.02 0.07 0.04 -0.21 0.22 -0.02 0.00 0.04 9 1 0.13 0.04 -0.11 0.07 0.12 0.35 -0.05 0.00 0.07 10 6 0.03 0.00 0.00 0.00 0.23 0.00 -0.03 0.00 0.06 11 6 -0.32 0.10 0.31 0.00 0.00 0.00 -0.04 0.00 0.03 12 6 -0.32 -0.10 0.31 0.00 0.00 0.00 -0.04 0.00 0.03 13 6 -0.05 -0.02 0.03 0.01 -0.03 -0.07 0.01 0.02 -0.03 14 6 -0.02 0.00 -0.02 0.00 -0.06 -0.03 -0.19 0.00 0.25 15 6 -0.02 0.00 -0.02 0.00 -0.06 0.03 -0.19 0.00 0.25 16 6 -0.05 0.02 0.03 -0.01 -0.03 0.07 0.01 -0.02 -0.03 17 1 0.08 -0.04 -0.02 0.08 0.00 -0.04 -0.03 -0.01 0.02 18 1 0.08 0.04 -0.02 -0.08 0.00 0.04 -0.03 0.01 0.02 19 1 0.02 0.00 -0.06 0.01 -0.08 -0.06 -0.28 0.00 0.37 20 1 0.02 0.00 -0.06 -0.01 -0.08 0.06 -0.28 0.00 0.37 21 8 0.02 0.00 -0.02 0.04 -0.02 -0.16 0.23 0.06 -0.32 22 8 0.02 0.00 -0.02 -0.04 -0.02 0.16 0.23 -0.06 -0.32 23 1 -0.18 0.00 -0.17 0.00 0.36 0.00 -0.04 0.00 0.05 4 5 6 A A A Frequencies -- 116.8347 158.8558 175.1890 Red. masses -- 5.0715 5.1028 6.8506 Frc consts -- 0.0408 0.0759 0.1239 IR Inten -- 2.0157 0.1977 3.3427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.01 0.07 0.17 0.00 -0.03 -0.22 0.17 0.18 2 6 -0.12 -0.16 0.02 0.10 0.00 0.07 -0.09 0.13 0.08 3 6 0.12 -0.16 -0.02 0.10 0.00 0.07 0.09 0.13 -0.08 4 6 0.24 0.01 -0.07 0.17 0.00 -0.03 0.22 0.17 -0.18 5 1 0.00 0.24 0.00 0.26 0.00 -0.11 0.00 0.29 0.00 6 1 -0.37 0.03 0.06 0.20 0.00 -0.05 -0.16 0.16 0.15 7 1 -0.24 -0.25 0.04 0.04 0.00 0.13 -0.18 0.12 0.15 8 1 0.24 -0.25 -0.04 0.04 0.00 0.13 0.18 0.12 -0.15 9 1 0.37 0.03 -0.06 0.20 0.00 -0.05 0.16 0.16 -0.15 10 6 0.00 0.05 0.00 0.24 0.00 -0.06 0.00 0.13 0.00 11 6 0.04 0.11 -0.01 0.03 0.00 -0.17 0.08 -0.14 -0.13 12 6 -0.04 0.11 0.01 0.03 0.00 -0.17 -0.08 -0.14 0.13 13 6 -0.07 0.03 0.01 -0.08 -0.01 -0.03 0.07 -0.09 0.05 14 6 -0.02 -0.03 -0.01 -0.19 0.00 0.11 0.03 -0.05 0.03 15 6 0.02 -0.03 0.01 -0.19 0.00 0.11 -0.03 -0.05 -0.03 16 6 0.07 0.03 -0.01 -0.08 0.01 -0.03 -0.07 -0.09 -0.05 17 1 0.01 0.14 0.03 0.03 0.01 -0.17 -0.04 -0.19 -0.09 18 1 -0.01 0.14 -0.03 0.03 -0.01 -0.17 0.04 -0.19 0.09 19 1 -0.05 -0.07 -0.01 -0.29 0.00 0.25 0.06 0.00 0.04 20 1 0.05 -0.07 0.01 -0.29 0.00 0.25 -0.06 0.00 -0.04 21 8 -0.21 0.02 0.04 -0.12 -0.02 0.05 0.17 -0.07 -0.06 22 8 0.21 0.02 -0.04 -0.12 0.02 0.05 -0.17 -0.07 0.06 23 1 0.00 -0.16 0.00 0.30 0.00 -0.01 0.00 -0.17 0.00 7 8 9 A A A Frequencies -- 256.0686 277.7150 417.0700 Red. masses -- 3.6699 4.3663 9.1092 Frc consts -- 0.1418 0.1984 0.9336 IR Inten -- 1.4863 0.1555 27.1782 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.12 0.01 -0.03 0.00 0.00 0.00 -0.05 2 6 0.23 0.00 -0.12 0.00 -0.03 0.00 -0.02 0.01 0.00 3 6 0.23 0.00 -0.12 0.00 -0.03 0.00 -0.02 -0.01 0.00 4 6 0.03 0.00 0.12 -0.01 -0.03 0.00 0.00 0.00 -0.05 5 1 -0.12 0.00 0.28 0.00 -0.03 0.00 0.12 0.00 -0.20 6 1 0.01 0.00 0.14 0.02 -0.03 -0.01 0.03 0.00 -0.08 7 1 0.42 0.00 -0.32 0.01 -0.03 0.00 -0.08 0.00 0.05 8 1 0.42 0.00 -0.32 -0.01 -0.03 0.00 -0.08 0.00 0.05 9 1 0.01 0.00 0.14 -0.02 -0.03 0.01 0.03 0.00 -0.08 10 6 -0.09 0.00 0.17 0.00 -0.03 0.00 0.09 0.00 -0.10 11 6 -0.04 -0.01 0.03 0.03 0.01 -0.01 0.12 -0.05 0.13 12 6 -0.04 0.01 0.03 -0.03 0.01 0.01 0.12 0.05 0.13 13 6 -0.05 -0.01 -0.02 -0.11 0.01 0.11 0.04 0.06 0.12 14 6 -0.03 0.00 -0.03 -0.21 -0.01 0.26 0.20 -0.02 0.16 15 6 -0.03 0.00 -0.03 0.21 -0.01 -0.26 0.20 0.02 0.16 16 6 -0.05 0.01 -0.02 0.11 0.01 -0.11 0.04 -0.06 0.12 17 1 -0.09 0.00 0.07 0.00 0.00 -0.01 0.20 0.01 0.13 18 1 -0.09 0.00 0.07 0.00 0.00 0.01 0.20 -0.01 0.13 19 1 -0.02 0.01 -0.04 -0.37 -0.02 0.46 0.24 -0.04 0.10 20 1 -0.02 -0.01 -0.04 0.37 -0.02 -0.46 0.24 0.04 0.10 21 8 -0.08 -0.01 -0.05 0.04 0.04 -0.09 -0.33 0.06 -0.24 22 8 -0.08 0.01 -0.05 -0.04 0.04 0.09 -0.33 -0.06 -0.24 23 1 -0.18 0.00 0.09 0.00 -0.02 0.00 0.19 0.00 -0.02 10 11 12 A A A Frequencies -- 444.1134 448.1329 475.3741 Red. masses -- 5.3907 8.1173 5.0204 Frc consts -- 0.6265 0.9605 0.6684 IR Inten -- 1.5227 1.1856 0.6753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 -0.03 0.00 0.03 0.03 -0.01 -0.02 2 6 -0.10 0.03 0.08 0.05 0.00 -0.04 -0.02 0.01 0.03 3 6 0.10 0.03 -0.08 0.05 0.00 -0.04 0.02 0.01 -0.03 4 6 0.01 0.06 0.02 -0.03 0.00 0.03 -0.03 -0.01 0.02 5 1 0.00 0.08 0.00 0.17 0.00 -0.23 0.00 -0.03 0.00 6 1 -0.09 0.07 0.03 0.00 0.00 0.01 0.02 -0.01 0.00 7 1 -0.21 0.01 0.17 0.13 0.00 -0.12 -0.03 0.02 0.05 8 1 0.21 0.01 -0.17 0.13 0.00 -0.12 0.03 0.02 -0.05 9 1 0.09 0.07 -0.03 0.00 0.00 0.01 -0.02 -0.01 0.00 10 6 0.00 0.08 0.00 0.10 0.00 -0.04 0.00 -0.01 0.00 11 6 -0.23 0.07 0.26 -0.17 -0.03 -0.09 -0.18 0.04 -0.10 12 6 0.23 0.07 -0.26 -0.17 0.03 -0.09 0.18 0.04 0.10 13 6 0.07 -0.05 -0.07 -0.07 0.31 0.03 0.16 -0.01 0.15 14 6 -0.05 -0.08 0.08 0.07 0.03 0.03 0.16 -0.03 0.13 15 6 0.05 -0.08 -0.08 0.07 -0.03 0.03 -0.16 -0.03 -0.13 16 6 -0.07 -0.05 0.07 -0.07 -0.31 0.03 -0.16 -0.01 -0.15 17 1 -0.20 0.17 0.32 -0.08 0.15 -0.01 -0.29 -0.16 -0.17 18 1 0.20 0.17 -0.32 -0.08 -0.15 -0.01 0.29 -0.16 0.17 19 1 -0.11 -0.08 0.15 0.07 -0.17 -0.20 0.29 0.22 0.22 20 1 0.11 -0.08 -0.15 0.07 0.17 -0.20 -0.29 0.22 -0.22 21 8 0.07 -0.07 0.09 0.05 0.34 0.07 -0.13 -0.01 -0.11 22 8 -0.07 -0.07 -0.09 0.05 -0.34 0.07 0.13 -0.01 0.11 23 1 0.00 0.07 0.00 0.29 0.00 0.10 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 479.4829 562.4582 590.2587 Red. masses -- 2.2937 2.9101 2.2005 Frc consts -- 0.3107 0.5424 0.4517 IR Inten -- 0.0854 0.3270 0.4681 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.04 0.09 -0.02 -0.10 0.03 0.01 -0.02 2 6 -0.02 0.00 0.07 -0.15 -0.01 0.18 0.02 0.00 0.02 3 6 -0.02 0.00 0.07 0.15 -0.01 -0.18 0.02 0.00 0.02 4 6 0.08 0.00 -0.04 -0.09 -0.02 0.10 0.03 -0.01 -0.02 5 1 -0.33 0.00 0.52 0.00 -0.11 0.00 -0.08 0.00 0.15 6 1 0.10 0.00 -0.05 0.08 -0.02 -0.07 0.04 0.01 -0.02 7 1 -0.08 -0.01 0.12 -0.38 0.01 0.43 -0.02 0.00 0.06 8 1 -0.08 0.01 0.12 0.38 0.01 -0.43 -0.02 0.00 0.06 9 1 0.10 0.00 -0.05 -0.08 -0.02 0.07 0.04 -0.01 -0.02 10 6 -0.19 0.00 0.11 0.00 0.02 0.00 -0.03 0.00 0.00 11 6 0.04 0.00 -0.08 0.04 -0.05 -0.04 0.05 -0.01 -0.06 12 6 0.04 0.00 -0.08 -0.04 -0.05 0.04 0.05 0.01 -0.06 13 6 0.05 0.06 -0.05 -0.05 0.01 0.01 -0.13 -0.02 0.16 14 6 0.03 0.00 0.02 -0.01 0.04 -0.04 -0.04 0.00 -0.01 15 6 0.03 0.00 0.02 0.01 0.04 0.04 -0.04 0.00 -0.01 16 6 0.05 -0.06 -0.05 0.05 0.01 -0.01 -0.13 0.02 0.16 17 1 0.06 0.03 -0.07 0.09 -0.08 -0.09 0.15 -0.01 -0.12 18 1 0.06 -0.03 -0.07 -0.09 -0.08 0.09 0.15 0.01 -0.12 19 1 -0.05 -0.03 0.10 0.00 0.02 -0.06 0.34 0.02 -0.50 20 1 -0.05 0.03 0.10 0.00 0.02 0.06 0.34 -0.02 -0.50 21 8 -0.04 0.05 0.01 -0.01 0.01 -0.02 0.04 0.00 -0.04 22 8 -0.04 -0.05 0.01 0.01 0.01 0.02 0.04 0.00 -0.04 23 1 -0.59 0.00 -0.20 0.00 0.28 0.00 -0.16 0.00 -0.10 16 17 18 A A A Frequencies -- 627.8325 761.0567 772.4723 Red. masses -- 6.0776 3.4989 3.6218 Frc consts -- 1.4115 1.1940 1.2733 IR Inten -- 0.2881 19.3654 0.7940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.00 -0.10 -0.01 0.03 0.01 -0.01 2 6 0.01 0.02 -0.03 -0.09 -0.02 -0.02 0.03 -0.03 0.01 3 6 -0.01 0.02 0.03 -0.09 0.02 -0.02 -0.03 -0.03 -0.01 4 6 0.04 0.02 -0.03 0.00 0.10 -0.01 -0.03 0.01 0.01 5 1 0.00 0.09 0.00 0.13 0.00 -0.09 0.00 -0.10 0.00 6 1 0.00 0.03 -0.03 0.04 -0.07 -0.16 -0.15 0.01 0.12 7 1 0.04 0.01 -0.07 0.23 0.04 -0.29 -0.01 -0.01 0.07 8 1 -0.04 0.01 0.07 0.23 -0.04 -0.29 0.01 -0.01 -0.07 9 1 0.00 0.03 0.03 0.04 0.07 -0.16 0.15 0.01 -0.12 10 6 0.00 0.03 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 11 6 -0.03 -0.25 0.14 -0.11 0.05 -0.14 0.07 0.18 -0.07 12 6 0.03 -0.25 -0.14 -0.11 -0.05 -0.14 -0.07 0.18 0.07 13 6 0.01 -0.04 -0.08 0.00 -0.06 0.00 0.03 -0.12 -0.07 14 6 -0.06 0.30 0.01 0.12 -0.02 0.12 0.00 0.13 0.05 15 6 0.06 0.30 -0.01 0.12 0.02 0.12 0.00 0.13 -0.05 16 6 -0.01 -0.04 0.08 0.00 0.06 0.00 -0.03 -0.12 0.07 17 1 -0.07 -0.22 0.19 0.02 0.09 -0.20 0.30 0.34 -0.09 18 1 0.07 -0.22 -0.19 0.02 -0.09 -0.20 -0.30 0.34 0.09 19 1 -0.05 0.39 0.11 0.23 -0.07 -0.06 0.05 0.31 0.16 20 1 0.05 0.39 -0.11 0.23 0.07 -0.06 -0.05 0.31 -0.16 21 8 -0.15 -0.06 -0.08 0.00 -0.07 -0.01 0.02 -0.16 0.01 22 8 0.15 -0.06 0.08 0.00 0.07 -0.01 -0.02 -0.16 -0.01 23 1 0.00 -0.11 0.00 0.25 0.00 0.37 0.00 0.13 0.00 19 20 21 A A A Frequencies -- 780.4647 795.4994 806.1381 Red. masses -- 2.3894 6.7719 2.3708 Frc consts -- 0.8575 2.5249 0.9078 IR Inten -- 10.6132 0.0430 1.8926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.04 -0.03 -0.01 0.01 0.08 0.09 0.05 2 6 -0.08 0.00 0.01 -0.03 0.02 -0.03 0.14 -0.12 0.05 3 6 -0.08 0.00 0.01 0.03 0.02 0.03 -0.14 -0.12 -0.05 4 6 0.00 0.07 -0.04 0.03 -0.01 -0.01 -0.08 0.09 -0.05 5 1 0.09 0.00 -0.09 0.00 0.11 0.00 0.00 -0.14 0.00 6 1 0.25 -0.04 -0.36 0.11 -0.03 -0.05 -0.49 0.13 0.30 7 1 0.23 0.03 -0.28 0.03 -0.02 -0.14 0.05 -0.03 0.23 8 1 0.23 -0.03 -0.28 -0.03 -0.02 0.14 -0.05 -0.03 -0.23 9 1 0.25 0.04 -0.36 -0.11 -0.03 0.05 0.49 0.13 -0.30 10 6 0.01 0.00 0.15 0.00 -0.01 0.00 0.00 0.09 0.00 11 6 0.11 -0.03 0.07 -0.07 0.09 0.12 -0.03 -0.03 0.02 12 6 0.11 0.03 0.07 0.07 0.09 -0.12 0.03 -0.03 -0.02 13 6 0.00 0.04 0.01 -0.27 -0.11 0.31 -0.03 0.01 0.04 14 6 -0.09 0.01 -0.08 0.07 0.09 -0.14 0.00 -0.01 -0.02 15 6 -0.09 -0.01 -0.08 -0.07 0.09 0.14 0.00 -0.01 0.02 16 6 0.00 -0.04 0.01 0.27 -0.11 -0.31 0.03 0.01 -0.04 17 1 0.14 -0.07 0.02 -0.13 0.12 0.16 0.00 -0.09 -0.04 18 1 0.14 0.07 0.02 0.13 0.12 -0.16 0.00 -0.09 0.04 19 1 -0.11 0.06 -0.02 0.21 0.15 -0.26 0.00 -0.03 -0.05 20 1 -0.11 -0.06 -0.02 -0.21 0.15 0.26 0.00 -0.03 0.05 21 8 0.00 0.05 0.00 0.07 -0.07 -0.07 0.00 0.01 -0.01 22 8 0.00 -0.05 0.00 -0.07 -0.07 0.07 0.00 0.01 0.01 23 1 0.20 0.00 0.29 0.00 -0.15 0.00 0.00 0.18 0.00 22 23 24 A A A Frequencies -- 809.9986 845.9949 853.4633 Red. masses -- 1.6693 1.6952 1.4567 Frc consts -- 0.6453 0.7148 0.6252 IR Inten -- 40.8355 4.9835 4.7002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.01 0.01 0.02 0.07 0.00 -0.03 -0.01 2 6 0.00 0.02 0.10 0.04 -0.08 0.10 0.00 0.00 -0.03 3 6 0.00 -0.02 0.10 -0.04 -0.08 -0.10 0.00 0.00 -0.03 4 6 -0.01 -0.10 -0.01 -0.01 0.02 -0.07 0.00 0.03 -0.01 5 1 -0.07 0.00 -0.08 0.00 0.07 0.00 0.00 0.00 0.03 6 1 0.32 0.09 -0.20 0.41 0.07 -0.45 0.07 -0.03 -0.08 7 1 0.30 -0.14 -0.38 0.21 -0.02 -0.01 -0.08 0.05 0.10 8 1 0.30 0.14 -0.38 -0.21 -0.02 0.01 -0.08 -0.05 0.10 9 1 0.32 -0.09 -0.20 -0.41 0.07 0.45 0.07 0.03 -0.08 10 6 -0.06 0.00 -0.11 0.00 0.09 0.00 0.02 0.00 0.00 11 6 -0.03 -0.01 0.00 0.03 0.02 0.01 0.02 -0.01 0.02 12 6 -0.03 0.01 0.00 -0.03 0.02 -0.01 0.02 0.01 0.02 13 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.05 0.01 -0.08 14 6 0.02 0.00 0.02 0.02 0.00 0.01 -0.06 0.00 0.07 15 6 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.06 0.00 0.07 16 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.05 -0.01 -0.08 17 1 -0.18 0.02 0.11 -0.10 0.09 0.13 -0.34 0.06 0.28 18 1 -0.18 -0.02 0.11 0.10 0.09 -0.13 -0.34 -0.06 0.28 19 1 0.04 -0.01 -0.01 0.03 0.03 0.03 0.29 0.00 -0.40 20 1 0.04 0.01 -0.01 -0.03 0.03 -0.03 0.29 0.00 -0.40 21 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 22 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 23 1 -0.06 0.00 -0.11 0.00 -0.13 0.00 -0.02 0.00 -0.02 25 26 27 A A A Frequencies -- 898.2479 916.5619 932.3920 Red. masses -- 1.4029 1.7444 2.5649 Frc consts -- 0.6669 0.8634 1.3138 IR Inten -- 37.7491 4.3519 19.1885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 -0.02 0.13 -0.03 0.01 -0.02 -0.03 2 6 -0.02 -0.01 0.03 0.06 0.00 -0.02 0.02 0.01 -0.04 3 6 -0.02 0.01 0.03 0.06 0.00 -0.02 -0.02 0.01 0.04 4 6 0.01 -0.04 0.01 -0.02 -0.13 -0.03 -0.01 -0.02 0.03 5 1 0.00 0.00 -0.11 0.07 0.00 -0.28 0.00 -0.02 0.00 6 1 -0.20 0.03 0.25 0.08 0.18 -0.31 -0.10 -0.02 0.08 7 1 0.10 -0.10 -0.18 -0.30 -0.12 0.23 -0.18 0.03 0.18 8 1 0.10 0.10 -0.18 -0.30 0.12 0.23 0.18 0.03 -0.18 9 1 -0.20 -0.03 0.25 0.08 -0.18 -0.31 0.10 -0.02 -0.08 10 6 -0.03 0.00 -0.02 -0.08 0.00 0.12 0.00 0.00 0.00 11 6 0.00 0.02 0.03 -0.01 0.00 0.00 0.16 -0.04 0.10 12 6 0.00 -0.02 0.03 -0.01 0.00 0.00 -0.16 -0.04 -0.10 13 6 0.06 0.02 -0.07 0.00 0.00 -0.01 -0.01 0.00 0.02 14 6 -0.05 0.00 0.03 0.00 0.00 0.01 0.14 -0.04 0.09 15 6 -0.05 0.00 0.03 0.00 0.00 0.01 -0.14 -0.04 -0.09 16 6 0.06 -0.02 -0.07 0.00 0.00 -0.01 0.01 0.00 -0.02 17 1 0.37 -0.11 -0.28 0.06 -0.03 -0.06 -0.08 0.23 0.42 18 1 0.37 0.11 -0.28 0.06 0.03 -0.06 0.08 0.23 -0.42 19 1 0.16 0.02 -0.24 0.03 -0.01 -0.03 0.23 0.14 0.16 20 1 0.16 -0.02 -0.24 0.03 0.01 -0.03 -0.23 0.14 -0.16 21 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.00 22 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.07 0.00 0.05 0.29 0.00 0.39 0.00 0.15 0.00 28 29 30 A A A Frequencies -- 967.7784 984.1640 986.3972 Red. masses -- 1.3926 1.7178 1.8100 Frc consts -- 0.7685 0.9803 1.0376 IR Inten -- 12.3414 1.6071 1.2340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 0.02 0.14 -0.02 -0.04 0.09 -0.03 2 6 0.08 0.00 -0.09 -0.02 -0.02 -0.02 -0.02 -0.03 -0.01 3 6 -0.08 0.00 0.09 0.02 -0.02 0.02 -0.02 0.03 -0.01 4 6 0.03 -0.02 -0.02 -0.02 0.14 0.02 -0.04 -0.09 -0.03 5 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.03 0.00 0.58 6 1 0.17 -0.01 -0.18 0.04 0.18 -0.19 -0.34 0.20 -0.22 7 1 -0.40 0.08 0.49 -0.18 -0.21 -0.06 0.02 -0.11 -0.14 8 1 0.40 0.08 -0.49 0.18 -0.21 0.06 0.02 0.11 -0.14 9 1 -0.17 -0.01 0.18 -0.04 0.18 0.19 -0.34 -0.20 -0.22 10 6 0.00 0.01 0.00 0.00 -0.14 0.00 0.20 0.00 0.09 11 6 -0.03 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.03 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 14 6 -0.03 0.01 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 15 6 0.03 0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 17 1 -0.05 -0.01 -0.02 0.09 -0.01 -0.04 -0.04 -0.02 0.02 18 1 0.05 -0.01 0.02 -0.09 -0.01 0.04 -0.04 0.02 0.02 19 1 -0.05 -0.03 -0.03 0.04 0.02 0.01 0.00 0.00 -0.01 20 1 0.05 -0.03 0.03 -0.04 0.02 -0.01 0.00 0.00 -0.01 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 0.00 -0.48 0.00 -0.24 0.00 -0.23 31 32 33 A A A Frequencies -- 1002.0438 1025.2521 1029.4426 Red. masses -- 1.3726 1.2700 1.2817 Frc consts -- 0.8120 0.7865 0.8003 IR Inten -- 0.7524 0.3380 0.1216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.06 0.01 0.01 -0.01 -0.01 -0.02 0.02 2 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 -0.05 0.02 0.06 -0.01 0.01 0.01 0.01 -0.02 -0.02 5 1 -0.03 0.00 0.20 0.00 -0.08 0.00 0.00 0.15 0.00 6 1 0.38 -0.03 -0.24 -0.03 0.01 0.02 0.06 -0.02 -0.03 7 1 -0.04 0.14 0.14 -0.01 -0.03 -0.03 0.02 0.04 0.04 8 1 -0.04 -0.14 0.14 0.01 -0.03 0.03 -0.02 0.04 -0.04 9 1 0.38 0.03 -0.24 0.03 0.01 -0.02 -0.06 -0.02 0.03 10 6 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.02 0.00 11 6 -0.04 -0.02 0.03 0.01 0.00 -0.03 -0.02 -0.01 0.06 12 6 -0.04 0.02 0.03 -0.01 0.00 0.03 0.02 -0.01 -0.06 13 6 -0.01 0.00 -0.04 0.01 0.00 0.01 -0.02 0.01 0.00 14 6 0.01 -0.01 0.02 0.04 0.01 -0.09 0.07 -0.02 -0.01 15 6 0.01 0.01 0.02 -0.04 0.01 0.09 -0.07 -0.02 0.01 16 6 -0.01 0.00 -0.04 -0.01 0.00 -0.01 0.02 0.01 0.00 17 1 0.23 -0.24 -0.27 -0.26 0.04 0.15 0.50 -0.09 -0.30 18 1 0.23 0.24 -0.27 0.26 0.04 -0.15 -0.50 -0.09 0.30 19 1 0.02 -0.06 -0.04 -0.41 -0.03 0.47 -0.11 0.04 0.31 20 1 0.02 0.06 -0.04 0.41 -0.03 -0.47 0.11 0.04 -0.31 21 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 22 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 23 1 -0.17 0.00 -0.20 0.00 0.03 0.00 0.00 -0.08 0.00 34 35 36 A A A Frequencies -- 1077.1512 1098.3056 1104.3803 Red. masses -- 1.5493 1.1943 1.2658 Frc consts -- 1.0591 0.8488 0.9096 IR Inten -- 46.4486 0.0621 19.1280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.03 0.03 0.06 -0.03 -0.02 -0.04 2 6 -0.02 0.00 -0.03 -0.02 -0.03 -0.03 0.05 0.03 0.05 3 6 -0.02 0.00 -0.03 0.02 -0.03 0.03 0.05 -0.03 0.05 4 6 -0.01 -0.02 0.04 -0.03 0.03 -0.06 -0.03 0.02 -0.04 5 1 0.00 0.00 0.09 0.00 0.01 0.00 -0.02 0.00 -0.08 6 1 0.24 -0.01 -0.01 0.39 -0.09 0.32 -0.29 0.07 -0.24 7 1 -0.09 -0.04 -0.01 -0.20 -0.30 -0.13 0.30 0.41 0.20 8 1 -0.09 0.04 -0.01 0.20 -0.30 0.13 0.30 -0.41 0.20 9 1 0.24 0.01 -0.01 -0.39 -0.09 -0.32 -0.29 -0.07 -0.24 10 6 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 11 6 -0.04 0.06 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 12 6 -0.04 -0.06 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 13 6 0.08 0.01 0.05 0.00 0.00 0.00 0.03 0.00 0.01 14 6 -0.05 0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 -0.05 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 0.08 -0.01 0.05 0.00 0.00 0.00 0.03 0.00 0.01 17 1 0.21 0.45 0.07 0.03 0.00 -0.01 0.06 0.06 -0.02 18 1 0.21 -0.45 0.07 -0.03 0.00 0.01 0.06 -0.06 -0.02 19 1 0.13 0.36 0.08 0.00 0.00 0.00 0.07 0.16 0.03 20 1 0.13 -0.36 0.08 0.00 0.00 0.00 0.07 -0.16 0.03 21 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 0.00 -0.06 0.00 0.41 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1128.7014 1137.1801 1164.4756 Red. masses -- 2.2767 1.1629 1.1317 Frc consts -- 1.7089 0.8860 0.9042 IR Inten -- 0.5615 4.8243 17.5927 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.00 -0.07 0.00 0.03 0.01 0.01 -0.01 2 6 -0.10 0.14 -0.07 0.00 0.00 0.00 -0.01 0.01 -0.01 3 6 -0.10 -0.14 -0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 6 0.06 -0.13 0.00 0.07 0.00 -0.03 0.01 -0.01 -0.01 5 1 0.02 0.00 0.08 0.00 -0.48 0.00 0.01 0.00 0.01 6 1 0.14 0.06 0.31 -0.03 0.05 -0.22 0.02 -0.02 0.09 7 1 0.14 0.53 0.05 0.10 0.12 0.02 -0.04 -0.04 -0.03 8 1 0.14 -0.53 0.05 -0.10 0.12 -0.02 -0.04 0.04 -0.03 9 1 0.14 -0.06 0.31 0.03 0.05 0.22 0.02 0.02 0.09 10 6 0.02 0.00 0.06 0.00 -0.06 0.00 0.00 0.00 0.02 11 6 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.05 -0.01 12 6 0.02 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.05 -0.01 13 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 17 1 -0.05 0.00 0.04 0.05 -0.02 -0.02 -0.20 -0.36 -0.10 18 1 -0.05 0.00 0.04 -0.05 -0.02 0.02 -0.20 0.36 -0.10 19 1 -0.04 -0.09 -0.02 -0.01 -0.01 -0.01 0.22 0.47 0.17 20 1 -0.04 0.09 -0.02 0.01 -0.01 0.01 0.22 -0.47 0.17 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 1 0.06 0.00 0.09 0.00 0.77 0.00 0.02 0.00 0.03 40 41 42 A A A Frequencies -- 1238.8321 1303.5083 1317.5940 Red. masses -- 2.1101 1.6674 2.7458 Frc consts -- 1.9080 1.6692 2.8085 IR Inten -- 0.7542 1.3275 210.8459 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.06 -0.01 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.05 0.01 0.04 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 0.01 -0.04 0.01 0.00 0.00 4 6 -0.01 0.00 0.01 0.00 0.06 0.01 -0.01 0.00 -0.01 5 1 0.00 0.04 0.00 0.00 0.84 0.00 0.00 0.00 0.03 6 1 0.00 0.00 0.02 -0.08 0.11 -0.15 0.03 -0.02 0.02 7 1 -0.01 -0.01 0.01 -0.04 -0.16 -0.03 -0.01 -0.01 0.00 8 1 0.01 -0.01 -0.01 0.04 -0.16 0.03 -0.01 0.01 0.00 9 1 0.00 0.00 -0.02 0.08 0.11 0.15 0.03 0.02 0.02 10 6 0.00 0.00 0.00 0.00 -0.21 0.00 0.01 0.00 0.00 11 6 0.04 -0.02 0.04 0.00 0.00 0.00 -0.07 -0.02 -0.05 12 6 -0.04 -0.02 -0.04 0.00 0.00 0.00 -0.07 0.02 -0.05 13 6 0.16 0.00 0.13 0.00 0.00 0.00 0.20 0.01 0.16 14 6 -0.04 0.03 -0.03 0.00 0.00 0.00 -0.06 -0.02 -0.04 15 6 0.04 0.03 0.03 0.00 0.00 0.00 -0.06 0.02 -0.04 16 6 -0.16 0.00 -0.13 0.00 0.00 0.00 0.20 -0.01 0.16 17 1 0.34 0.35 0.11 -0.02 0.00 0.01 -0.24 -0.34 -0.16 18 1 -0.34 0.35 -0.11 0.02 0.00 -0.01 -0.24 0.34 -0.16 19 1 -0.23 -0.35 -0.17 0.01 0.01 0.00 -0.24 -0.36 -0.18 20 1 0.23 -0.35 0.17 -0.01 0.01 0.00 -0.24 0.36 -0.18 21 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 22 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 23 1 0.00 -0.06 0.00 0.00 0.31 0.00 0.02 0.00 0.02 43 44 45 A A A Frequencies -- 1326.0397 1384.2543 1389.1156 Red. masses -- 1.5979 3.1850 1.5519 Frc consts -- 1.6555 3.5958 1.7644 IR Inten -- 0.4708 18.4086 2.3654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.09 0.12 0.03 0.18 0.00 0.00 0.01 2 6 0.00 -0.07 0.01 -0.09 -0.13 -0.07 -0.01 0.00 0.00 3 6 0.00 -0.07 -0.01 -0.09 0.13 -0.07 0.01 0.00 0.00 4 6 0.07 0.08 0.09 0.12 -0.03 0.18 0.00 0.00 -0.01 5 1 0.00 0.05 0.00 -0.07 0.00 -0.11 0.00 -0.01 0.00 6 1 0.33 -0.09 0.34 -0.20 0.25 -0.44 -0.01 0.01 -0.01 7 1 0.27 0.36 0.18 0.05 0.13 0.03 0.01 0.01 0.00 8 1 -0.27 0.36 -0.18 0.05 -0.13 0.03 -0.01 0.01 0.00 9 1 -0.33 -0.09 -0.34 -0.20 -0.25 -0.44 0.01 0.01 0.01 10 6 0.00 -0.06 0.00 -0.06 0.00 -0.11 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.04 0.11 -0.01 -0.08 -0.07 -0.07 12 6 0.00 0.00 0.00 0.04 -0.11 -0.01 0.08 -0.07 0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.05 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.05 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 17 1 -0.02 0.00 0.01 -0.19 -0.17 -0.08 0.19 0.51 0.15 18 1 0.02 0.00 -0.01 -0.19 0.17 -0.08 -0.19 0.51 -0.15 19 1 0.01 0.01 0.00 0.00 0.01 0.01 0.15 0.35 0.11 20 1 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.15 0.35 -0.11 21 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 22 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 23 1 0.00 -0.03 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1402.0508 1463.8665 1494.6494 Red. masses -- 2.1866 3.3897 1.9500 Frc consts -- 2.5325 4.2797 2.5667 IR Inten -- 0.0234 7.5594 14.2624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.11 0.03 -0.09 0.01 -0.04 0.02 2 6 0.01 0.00 0.00 0.04 -0.10 0.03 0.02 0.16 0.01 3 6 -0.01 0.00 0.00 0.04 0.10 0.03 0.02 -0.16 0.01 4 6 0.00 0.00 0.01 -0.11 -0.03 -0.09 0.01 0.04 0.02 5 1 0.00 -0.01 0.00 0.02 0.00 0.10 0.20 0.00 -0.53 6 1 0.00 -0.01 0.01 0.29 -0.13 0.27 -0.15 0.03 -0.14 7 1 -0.01 -0.02 0.00 0.18 0.12 0.15 -0.18 -0.15 -0.14 8 1 0.01 -0.02 0.00 0.18 -0.13 0.15 -0.18 0.15 -0.14 9 1 0.00 -0.01 -0.01 0.29 0.13 0.27 -0.15 -0.03 -0.14 10 6 0.00 0.00 0.00 0.03 0.00 0.04 0.02 0.00 0.05 11 6 0.08 0.05 0.07 0.06 0.26 0.01 0.01 0.10 0.01 12 6 -0.08 0.05 -0.07 0.06 -0.26 0.01 0.01 -0.10 0.01 13 6 0.09 0.00 0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 14 6 -0.12 -0.07 -0.09 0.01 0.03 0.00 0.00 0.01 0.00 15 6 0.12 -0.07 0.09 0.01 -0.03 0.00 0.00 -0.01 0.00 16 6 -0.09 0.00 -0.06 -0.02 0.01 0.00 0.00 0.01 0.00 17 1 -0.05 -0.31 -0.09 -0.27 -0.22 -0.14 -0.08 -0.08 -0.07 18 1 0.05 -0.31 0.09 -0.27 0.22 -0.14 -0.08 0.08 -0.07 19 1 0.17 0.53 0.14 0.00 0.02 0.00 -0.01 0.00 -0.01 20 1 -0.17 0.53 -0.14 0.00 -0.02 0.00 -0.01 0.00 -0.01 21 8 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 22 8 0.01 0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.02 0.00 23 1 0.00 -0.02 0.00 0.00 0.00 0.03 -0.46 0.00 -0.34 49 50 51 A A A Frequencies -- 1509.8461 1510.9415 1672.5923 Red. masses -- 3.1716 1.4562 7.8868 Frc consts -- 4.2598 1.9586 12.9996 IR Inten -- 15.2237 3.0043 28.7585 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.12 0.00 -0.04 0.00 0.01 0.00 0.00 2 6 -0.18 -0.09 -0.14 0.02 0.10 0.01 0.00 -0.01 0.00 3 6 0.18 -0.09 0.14 0.02 -0.10 0.01 0.00 0.01 0.00 4 6 -0.14 0.04 -0.12 0.00 0.04 0.00 0.01 0.00 0.00 5 1 0.00 0.33 0.00 -0.26 0.00 0.64 0.01 0.00 -0.03 6 1 -0.11 0.18 -0.14 -0.10 0.00 -0.09 -0.01 0.00 0.01 7 1 0.14 0.50 0.10 -0.12 -0.11 -0.08 0.01 0.00 0.00 8 1 -0.14 0.50 -0.10 -0.12 0.11 -0.08 0.01 0.00 0.00 9 1 0.11 0.18 0.14 -0.10 0.00 -0.09 -0.01 0.00 0.01 10 6 0.00 -0.04 0.00 -0.02 0.00 -0.08 0.00 0.00 0.00 11 6 0.02 0.00 0.00 0.01 0.06 0.01 0.00 -0.03 0.00 12 6 -0.02 0.00 0.00 0.01 -0.06 0.01 0.00 0.03 0.00 13 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.10 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.52 0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.52 0.04 16 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 17 1 -0.02 -0.02 0.01 -0.04 -0.04 -0.04 0.03 0.01 0.02 18 1 0.02 -0.02 -0.01 -0.04 0.04 -0.04 0.03 -0.01 0.02 19 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.33 -0.11 -0.26 20 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.33 0.11 -0.26 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.13 -0.02 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.13 -0.02 23 1 0.00 0.08 0.00 0.51 0.00 0.34 -0.01 0.00 -0.01 52 53 54 A A A Frequencies -- 1741.0974 1741.3078 3022.0393 Red. masses -- 10.7970 9.8925 1.0730 Frc consts -- 19.2840 17.6729 5.7739 IR Inten -- 387.4539 72.0860 12.7185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.13 0.00 0.02 6 1 0.04 -0.01 -0.02 -0.04 -0.01 0.02 -0.01 -0.01 -0.01 7 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.04 -0.01 0.02 -0.04 0.01 0.02 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.07 11 6 -0.01 -0.06 -0.01 0.02 0.07 0.00 0.00 0.00 0.00 12 6 0.01 -0.06 0.01 0.02 -0.07 0.00 0.00 0.00 0.00 13 6 -0.05 0.53 0.04 -0.05 0.49 0.03 0.00 0.00 0.00 14 6 0.00 -0.05 0.00 -0.01 -0.17 -0.02 0.00 0.00 0.00 15 6 0.00 -0.05 0.00 -0.01 0.17 -0.02 0.00 0.00 0.00 16 6 0.05 0.53 -0.04 -0.05 -0.49 0.03 0.00 0.00 0.00 17 1 0.10 0.18 0.07 -0.10 -0.17 -0.06 0.00 0.00 0.00 18 1 -0.10 0.18 -0.07 -0.11 0.17 -0.06 0.00 0.00 0.00 19 1 0.10 0.18 0.08 0.16 0.20 0.14 0.00 0.00 0.00 20 1 -0.10 0.18 -0.08 0.16 -0.20 0.14 0.00 0.00 0.00 21 8 0.03 -0.34 -0.03 0.03 -0.30 -0.02 0.00 0.00 0.00 22 8 -0.03 -0.34 0.03 0.03 0.30 -0.02 0.00 0.00 0.00 23 1 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.60 0.00 0.78 55 56 57 A A A Frequencies -- 3168.8168 3193.1560 3211.6329 Red. masses -- 1.0887 1.0868 1.0984 Frc consts -- 6.4409 6.5288 6.6751 IR Inten -- 3.8971 3.0137 12.1784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.94 0.00 0.32 0.00 0.00 0.00 0.01 0.00 0.00 6 1 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.03 -0.03 -0.04 0.04 -0.03 15 6 0.00 0.00 0.00 0.04 0.03 0.03 -0.04 -0.04 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.03 0.04 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.03 0.04 19 1 0.00 0.00 0.00 0.48 -0.37 0.35 0.48 -0.38 0.35 20 1 0.00 0.00 0.00 -0.48 -0.37 -0.35 0.48 0.38 0.35 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.05 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3214.1525 3216.4359 3226.4356 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6223 6.6248 6.7007 IR Inten -- 3.3064 1.2310 3.8989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 -0.03 0.03 -0.03 -0.01 0.01 -0.01 3 6 0.00 0.00 0.00 0.03 0.03 0.03 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 6 1 0.00 0.02 0.00 0.05 0.27 0.06 0.03 0.17 0.04 7 1 0.01 -0.01 0.01 0.38 -0.37 0.37 0.10 -0.10 0.10 8 1 -0.01 -0.01 -0.01 -0.38 -0.37 -0.37 0.10 0.10 0.10 9 1 0.00 0.02 0.00 -0.05 0.27 -0.06 0.03 -0.17 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.05 0.00 0.00 0.00 -0.03 0.03 -0.04 12 6 0.03 0.03 0.05 0.00 0.00 0.00 -0.03 -0.03 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.31 -0.35 0.53 -0.01 0.01 -0.02 0.29 -0.33 0.49 18 1 -0.31 -0.35 -0.53 0.01 0.01 0.02 0.29 0.33 0.49 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3228.3372 3237.3408 3244.1025 Red. masses -- 1.0921 1.0952 1.1035 Frc consts -- 6.7061 6.7625 6.8424 IR Inten -- 4.3458 5.8124 5.7803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 2 6 -0.02 0.03 -0.02 0.02 -0.01 0.02 0.03 -0.03 0.03 3 6 -0.02 -0.03 -0.02 -0.02 -0.01 -0.02 0.03 0.03 0.03 4 6 -0.01 0.04 -0.01 0.01 -0.05 0.01 -0.01 0.04 -0.01 5 1 0.04 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.02 6 1 0.08 0.45 0.11 0.11 0.62 0.15 0.09 0.47 0.11 7 1 0.27 -0.27 0.26 -0.17 0.16 -0.16 -0.29 0.29 -0.29 8 1 0.27 0.27 0.26 0.17 0.16 0.16 -0.29 -0.29 -0.29 9 1 0.08 -0.45 0.11 -0.11 0.62 -0.15 0.09 -0.47 0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.11 0.12 -0.18 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 -0.11 -0.12 -0.18 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.711862034.248613049.54291 X 0.99985 0.00000 0.01728 Y 0.00000 1.00000 0.00000 Z -0.01728 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04258 0.02840 Rotational constants (GHZ): 1.12395 0.88718 0.59181 1 imaginary frequencies ignored. Zero-point vibrational energy 475757.7 (Joules/Mol) 113.70882 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.58 142.76 168.10 228.56 252.06 (Kelvin) 368.43 399.57 600.07 638.98 644.76 683.96 689.87 809.25 849.25 903.31 1094.99 1111.41 1122.91 1144.54 1159.85 1165.41 1217.20 1227.94 1292.38 1318.73 1341.50 1392.42 1415.99 1419.20 1441.72 1475.11 1481.14 1549.78 1580.21 1588.95 1623.95 1636.15 1675.42 1782.40 1875.46 1895.72 1907.87 1991.63 1998.63 2017.24 2106.17 2150.46 2172.33 2173.91 2406.48 2505.05 2505.35 4348.04 4559.21 4594.23 4620.82 4624.44 4627.73 4642.12 4644.85 4657.81 4667.53 Zero-point correction= 0.181207 (Hartree/Particle) Thermal correction to Energy= 0.191452 Thermal correction to Enthalpy= 0.192396 Thermal correction to Gibbs Free Energy= 0.145184 Sum of electronic and zero-point Energies= -575.345303 Sum of electronic and thermal Energies= -575.335058 Sum of electronic and thermal Enthalpies= -575.334114 Sum of electronic and thermal Free Energies= -575.381325 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.138 40.773 99.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.678 Vibrational 118.360 34.812 27.317 Vibration 1 0.599 1.965 3.987 Vibration 2 0.604 1.950 3.470 Vibration 3 0.608 1.935 3.152 Vibration 4 0.621 1.893 2.563 Vibration 5 0.627 1.873 2.379 Vibration 6 0.666 1.753 1.688 Vibration 7 0.679 1.715 1.548 Vibration 8 0.780 1.433 0.902 Vibration 9 0.804 1.374 0.814 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.723 Vibration 12 0.836 1.296 0.711 Vibration 13 0.918 1.113 0.519 Vibration 14 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.165980D-66 -66.779945 -153.766506 Total V=0 0.370765D+17 16.569099 38.151760 Vib (Bot) 0.162750D-80 -80.788479 -186.022347 Vib (Bot) 1 0.270555D+01 0.432256 0.995306 Vib (Bot) 2 0.206870D+01 0.315698 0.726921 Vib (Bot) 3 0.175038D+01 0.243133 0.559835 Vib (Bot) 4 0.127308D+01 0.104856 0.241441 Vib (Bot) 5 0.114836D+01 0.060078 0.138335 Vib (Bot) 6 0.759972D+00 -0.119203 -0.274474 Vib (Bot) 7 0.693131D+00 -0.159185 -0.366537 Vib (Bot) 8 0.421948D+00 -0.374741 -0.862874 Vib (Bot) 9 0.387973D+00 -0.411199 -0.946820 Vib (Bot) 10 0.383250D+00 -0.416518 -0.959068 Vib (Bot) 11 0.353214D+00 -0.451962 -1.040682 Vib (Bot) 12 0.348961D+00 -0.457223 -1.052796 Vib (Bot) 13 0.275665D+00 -0.559618 -1.288568 Vib (Bot) 14 0.255505D+00 -0.592601 -1.364515 Vib (V=0) 0.363551D+03 2.560565 5.895920 Vib (V=0) 1 0.325137D+01 0.512066 1.179075 Vib (V=0) 2 0.262827D+01 0.419670 0.966325 Vib (V=0) 3 0.232040D+01 0.365562 0.841738 Vib (V=0) 4 0.186775D+01 0.271319 0.624734 Vib (V=0) 5 0.175249D+01 0.243656 0.561038 Vib (V=0) 6 0.140970D+01 0.149127 0.343378 Vib (V=0) 7 0.135465D+01 0.131828 0.303545 Vib (V=0) 8 0.115425D+01 0.062299 0.143449 Vib (V=0) 9 0.113287D+01 0.054180 0.124753 Vib (V=0) 10 0.112998D+01 0.053072 0.122204 Vib (V=0) 11 0.111218D+01 0.046174 0.106319 Vib (V=0) 12 0.110973D+01 0.045218 0.104119 Vib (V=0) 13 0.107096D+01 0.029772 0.068552 Vib (V=0) 14 0.106150D+01 0.025920 0.059683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.112979D+07 6.053000 13.937547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004328 0.000003756 0.000006511 2 6 -0.000010410 0.000004791 0.000001896 3 6 -0.000009743 -0.000005067 0.000002081 4 6 -0.000004710 -0.000003175 0.000006580 5 1 -0.000003717 0.000000025 0.000000781 6 1 0.000000910 0.000000217 0.000001239 7 1 0.000003182 -0.000000010 0.000008439 8 1 0.000003160 0.000000010 0.000008442 9 1 0.000001291 -0.000000266 0.000001401 10 6 -0.000000841 -0.000000159 0.000004956 11 6 0.000009839 -0.000007738 0.000001710 12 6 0.000010781 0.000007776 0.000001863 13 6 -0.000000616 0.000003045 -0.000006222 14 6 -0.000000837 -0.000001804 -0.000007850 15 6 -0.000000784 0.000001933 -0.000007807 16 6 0.000000227 -0.000003312 -0.000006053 17 1 0.000009719 0.000000333 0.000002369 18 1 0.000009405 -0.000000304 0.000002050 19 1 -0.000003160 -0.000000453 -0.000010033 20 1 -0.000003177 0.000000462 -0.000010048 21 8 0.000000239 -0.000002210 -0.000003146 22 8 0.000000213 0.000002173 -0.000003196 23 1 -0.000006645 -0.000000026 0.000004038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010781 RMS 0.000004951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010896 RMS 0.000002905 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 --- -0.02504 0.00283 0.00414 0.00575 0.00848 Eigenvalues --- 0.01216 0.01272 0.01422 0.01524 0.01723 Eigenvalues --- 0.01952 0.02129 0.02209 0.02609 0.02793 Eigenvalues --- 0.02948 0.03343 0.03602 0.03706 0.04179 Eigenvalues --- 0.04237 0.04716 0.04977 0.05033 0.05356 Eigenvalues --- 0.06531 0.06647 0.07112 0.08208 0.08650 Eigenvalues --- 0.10250 0.10431 0.10976 0.11821 0.14480 Eigenvalues --- 0.15488 0.15724 0.17591 0.20465 0.21756 Eigenvalues --- 0.22852 0.24857 0.26064 0.28556 0.30515 Eigenvalues --- 0.30620 0.31472 0.32604 0.33648 0.35623 Eigenvalues --- 0.36192 0.36260 0.36555 0.36625 0.36634 Eigenvalues --- 0.36817 0.36847 0.36973 0.39274 0.43794 Eigenvalues --- 0.55835 0.80961 0.81131 Eigenvectors required to have negative eigenvalues: R4 R11 D35 D7 D60 1 0.57750 0.57750 0.14346 -0.14346 0.14275 D58 D73 D67 R14 D37 1 -0.14275 0.11061 -0.11060 -0.10936 0.10521 Angle between quadratic step and forces= 55.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010675 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65706 -0.00001 0.00000 -0.00004 -0.00004 2.65703 R2 2.04958 0.00000 0.00000 0.00000 0.00000 2.04957 R3 2.85154 0.00000 0.00000 -0.00001 -0.00001 2.85153 R4 4.20554 -0.00001 0.00000 0.00010 0.00010 4.20564 R5 2.64396 -0.00001 0.00000 0.00000 0.00000 2.64396 R6 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R7 2.65706 -0.00001 0.00000 -0.00003 -0.00003 2.65703 R8 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R9 2.04958 0.00000 0.00000 0.00000 0.00000 2.04957 R10 2.85154 0.00000 0.00000 -0.00001 -0.00001 2.85153 R11 4.20551 -0.00001 0.00000 0.00013 0.00013 4.20564 R12 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 R13 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R14 2.66735 0.00001 0.00000 -0.00001 -0.00001 2.66734 R15 2.80147 0.00000 0.00000 0.00000 0.00000 2.80147 R16 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R17 2.80147 0.00000 0.00000 0.00000 0.00000 2.80147 R18 2.04824 0.00000 0.00000 0.00000 0.00000 2.04823 R19 2.81738 0.00000 0.00000 0.00000 0.00000 2.81738 R20 2.32033 0.00000 0.00000 0.00000 0.00000 2.32033 R21 2.53952 0.00000 0.00000 -0.00001 -0.00001 2.53952 R22 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R23 2.81738 0.00000 0.00000 0.00000 0.00000 2.81738 R24 2.05450 0.00000 0.00000 0.00000 0.00000 2.05450 R25 2.32033 0.00000 0.00000 0.00000 0.00000 2.32033 A1 2.17502 0.00000 0.00000 -0.00002 -0.00002 2.17500 A2 1.85751 0.00000 0.00000 0.00003 0.00003 1.85754 A3 1.70980 -0.00001 0.00000 -0.00017 -0.00017 1.70963 A4 2.15842 0.00000 0.00000 0.00003 0.00003 2.15846 A5 1.78848 0.00000 0.00000 0.00002 0.00002 1.78850 A6 1.59559 0.00001 0.00000 0.00004 0.00004 1.59563 A7 1.90085 0.00000 0.00000 0.00001 0.00001 1.90085 A8 2.18443 0.00000 0.00000 0.00000 0.00000 2.18443 A9 2.18951 0.00000 0.00000 0.00000 0.00000 2.18951 A10 1.90085 0.00000 0.00000 0.00001 0.00001 1.90085 A11 2.18951 0.00000 0.00000 0.00000 0.00000 2.18951 A12 2.18443 0.00000 0.00000 0.00000 0.00000 2.18443 A13 2.17502 0.00000 0.00000 -0.00002 -0.00002 2.17500 A14 1.85751 0.00000 0.00000 0.00003 0.00003 1.85754 A15 1.70980 -0.00001 0.00000 -0.00017 -0.00017 1.70963 A16 2.15842 0.00000 0.00000 0.00003 0.00003 2.15846 A17 1.78848 0.00000 0.00000 0.00003 0.00003 1.78850 A18 1.59559 0.00001 0.00000 0.00003 0.00003 1.59562 A19 1.74391 0.00000 0.00000 0.00001 0.00001 1.74393 A20 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A21 1.88576 0.00000 0.00000 0.00000 0.00000 1.88576 A22 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A23 1.88576 0.00000 0.00000 0.00000 0.00000 1.88576 A24 1.87699 0.00000 0.00000 -0.00001 -0.00001 1.87699 A25 1.77417 0.00000 0.00000 0.00000 0.00000 1.77417 A26 1.72590 0.00000 0.00000 0.00004 0.00004 1.72593 A27 1.63123 0.00000 0.00000 -0.00012 -0.00012 1.63111 A28 2.10425 0.00000 0.00000 0.00001 0.00001 2.10426 A29 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A30 1.98038 0.00000 0.00000 0.00002 0.00002 1.98040 A31 1.77418 0.00000 0.00000 -0.00001 -0.00001 1.77417 A32 1.72589 0.00000 0.00000 0.00005 0.00005 1.72593 A33 1.63123 0.00000 0.00000 -0.00012 -0.00012 1.63111 A34 2.10426 0.00000 0.00000 0.00000 0.00000 2.10426 A35 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A36 1.98038 0.00000 0.00000 0.00002 0.00002 1.98040 A37 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04602 A38 2.13940 0.00000 0.00000 0.00001 0.00001 2.13941 A39 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A40 2.12743 0.00000 0.00000 0.00000 0.00000 2.12743 A41 2.01722 0.00000 0.00000 0.00000 0.00000 2.01723 A42 2.13808 0.00000 0.00000 -0.00001 -0.00001 2.13807 A43 2.12743 0.00000 0.00000 0.00000 0.00000 2.12743 A44 2.13808 0.00000 0.00000 -0.00001 -0.00001 2.13807 A45 2.01722 0.00000 0.00000 0.00000 0.00000 2.01723 A46 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04602 A47 2.13940 0.00000 0.00000 0.00001 0.00001 2.13941 A48 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 D1 -3.03830 0.00000 0.00000 -0.00004 -0.00004 -3.03834 D2 0.23619 0.00000 0.00000 -0.00005 -0.00005 0.23614 D3 -0.33406 0.00000 0.00000 0.00008 0.00008 -0.33398 D4 2.94043 0.00000 0.00000 0.00007 0.00007 2.94050 D5 1.30413 0.00001 0.00000 0.00007 0.00007 1.30421 D6 -1.70456 0.00000 0.00000 0.00006 0.00006 -1.70450 D7 0.50311 0.00000 0.00000 -0.00012 -0.00012 0.50299 D8 2.70505 0.00000 0.00000 -0.00011 -0.00011 2.70494 D9 -1.46585 0.00000 0.00000 -0.00012 -0.00012 -1.46597 D10 -3.07061 0.00000 0.00000 -0.00002 -0.00002 -3.07063 D11 -0.86867 0.00000 0.00000 -0.00001 -0.00001 -0.86868 D12 1.24362 0.00000 0.00000 -0.00002 -0.00002 1.24360 D13 -1.22008 0.00001 0.00000 0.00004 0.00004 -1.22004 D14 0.98186 0.00001 0.00000 0.00005 0.00005 0.98191 D15 3.09415 0.00001 0.00000 0.00004 0.00004 3.09418 D16 -1.19932 0.00000 0.00000 -0.00005 -0.00005 -1.19937 D17 2.92138 0.00000 0.00000 -0.00007 -0.00007 2.92131 D18 0.92455 0.00000 0.00000 -0.00007 -0.00007 0.92448 D19 2.84628 0.00000 0.00000 0.00003 0.00003 2.84631 D20 0.68379 0.00000 0.00000 0.00001 0.00001 0.68380 D21 -1.31304 0.00000 0.00000 0.00000 0.00000 -1.31303 D22 0.66478 0.00000 0.00000 -0.00002 -0.00002 0.66476 D23 -1.49771 0.00000 0.00000 -0.00004 -0.00004 -1.49775 D24 2.78865 0.00000 0.00000 -0.00005 -0.00005 2.78860 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.00821 0.00000 0.00000 -0.00001 -0.00001 -3.00823 D27 3.00821 0.00000 0.00000 0.00001 0.00001 3.00823 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.03830 0.00000 0.00000 0.00004 0.00004 3.03834 D30 0.33406 0.00000 0.00000 -0.00008 -0.00008 0.33398 D31 -1.30414 -0.00001 0.00000 -0.00006 -0.00006 -1.30420 D32 -0.23619 0.00000 0.00000 0.00005 0.00005 -0.23614 D33 -2.94043 0.00000 0.00000 -0.00007 -0.00007 -2.94050 D34 1.70455 0.00000 0.00000 -0.00005 -0.00005 1.70450 D35 -0.50311 0.00000 0.00000 0.00012 0.00012 -0.50299 D36 -2.70505 0.00000 0.00000 0.00011 0.00011 -2.70494 D37 1.46585 0.00000 0.00000 0.00012 0.00012 1.46597 D38 3.07061 0.00000 0.00000 0.00002 0.00002 3.07063 D39 0.86867 0.00000 0.00000 0.00001 0.00001 0.86868 D40 -1.24362 0.00000 0.00000 0.00002 0.00002 -1.24360 D41 1.22008 -0.00001 0.00000 -0.00004 -0.00004 1.22004 D42 -0.98186 -0.00001 0.00000 -0.00005 -0.00005 -0.98191 D43 -3.09414 -0.00001 0.00000 -0.00004 -0.00004 -3.09418 D44 1.19933 0.00000 0.00000 0.00004 0.00004 1.19937 D45 -2.92136 0.00000 0.00000 0.00005 0.00005 -2.92131 D46 -0.92454 0.00000 0.00000 0.00006 0.00006 -0.92448 D47 -2.84627 0.00000 0.00000 -0.00004 -0.00004 -2.84631 D48 -0.68378 0.00000 0.00000 -0.00002 -0.00002 -0.68380 D49 1.31304 0.00000 0.00000 -0.00001 -0.00001 1.31303 D50 -0.66477 0.00000 0.00000 0.00001 0.00001 -0.66476 D51 1.49772 0.00000 0.00000 0.00003 0.00003 1.49775 D52 -2.78864 0.00000 0.00000 0.00004 0.00004 -2.78860 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.88070 0.00000 0.00000 -0.00005 -0.00005 -1.88075 D55 1.76273 0.00000 0.00000 -0.00014 -0.00014 1.76259 D56 1.88070 0.00000 0.00000 0.00005 0.00005 1.88075 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.63975 0.00000 0.00000 -0.00009 -0.00009 -2.63984 D59 -1.76274 0.00000 0.00000 0.00014 0.00014 -1.76259 D60 2.63975 0.00000 0.00000 0.00009 0.00009 2.63984 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.79667 0.00000 0.00000 0.00004 0.00004 1.79671 D63 -1.36165 0.00000 0.00000 0.00004 0.00004 -1.36161 D64 -0.11018 0.00000 0.00000 0.00002 0.00002 -0.11016 D65 3.01469 0.00000 0.00000 0.00001 0.00001 3.01471 D66 -2.78079 0.00000 0.00000 -0.00007 -0.00007 -2.78086 D67 0.34408 0.00000 0.00000 -0.00007 -0.00007 0.34401 D68 -1.79667 0.00000 0.00000 -0.00004 -0.00004 -1.79671 D69 1.36164 0.00000 0.00000 -0.00003 -0.00003 1.36161 D70 0.11018 0.00000 0.00000 -0.00001 -0.00001 0.11016 D71 -3.01470 0.00000 0.00000 -0.00001 -0.00001 -3.01471 D72 2.78080 0.00000 0.00000 0.00007 0.00007 2.78086 D73 -0.34408 0.00000 0.00000 0.00007 0.00007 -0.34401 D74 -0.11174 0.00000 0.00000 0.00001 0.00001 -0.11173 D75 3.06159 0.00000 0.00000 0.00003 0.00003 3.06162 D76 3.01355 0.00000 0.00000 0.00001 0.00001 3.01356 D77 -0.09630 0.00000 0.00000 0.00003 0.00003 -0.09628 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -3.10764 0.00000 0.00000 0.00002 0.00002 -3.10763 D80 3.10765 0.00000 0.00000 -0.00002 -0.00002 3.10763 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 0.11174 0.00000 0.00000 -0.00001 -0.00001 0.11173 D83 -3.01355 0.00000 0.00000 -0.00001 -0.00001 -3.01356 D84 -3.06159 0.00000 0.00000 -0.00003 -0.00003 -3.06162 D85 0.09630 0.00000 0.00000 -0.00003 -0.00003 0.09628 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-6.452650D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4061 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,10) 1.509 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2255 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3991 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4061 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0846 -DE/DX = 0.0 ! ! R10 R(4,10) 1.509 -DE/DX = 0.0 ! ! R11 R(4,12) 2.2255 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(10,23) 1.1026 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4115 -DE/DX = 0.0 ! ! R15 R(11,16) 1.4825 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0839 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4825 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0839 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4909 -DE/DX = 0.0 ! ! R20 R(13,21) 1.2279 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3439 -DE/DX = 0.0 ! ! R22 R(14,19) 1.0872 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4909 -DE/DX = 0.0 ! ! R24 R(15,20) 1.0872 -DE/DX = 0.0 ! ! R25 R(16,22) 1.2279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.6192 -DE/DX = 0.0 ! ! A2 A(2,1,10) 106.4277 -DE/DX = 0.0 ! ! A3 A(2,1,11) 97.9641 -DE/DX = 0.0 ! ! A4 A(6,1,10) 123.6685 -DE/DX = 0.0 ! ! A5 A(6,1,11) 102.4726 -DE/DX = 0.0 ! ! A6 A(10,1,11) 91.4203 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9105 -DE/DX = 0.0 ! ! A8 A(1,2,7) 125.1584 -DE/DX = 0.0 ! ! A9 A(3,2,7) 125.4499 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9105 -DE/DX = 0.0 ! ! A11 A(2,3,8) 125.4499 -DE/DX = 0.0 ! ! A12 A(4,3,8) 125.1584 -DE/DX = 0.0 ! ! A13 A(3,4,9) 124.6193 -DE/DX = 0.0 ! ! A14 A(3,4,10) 106.4277 -DE/DX = 0.0 ! ! A15 A(3,4,12) 97.9642 -DE/DX = 0.0 ! ! A16 A(9,4,10) 123.6685 -DE/DX = 0.0 ! ! A17 A(9,4,12) 102.4721 -DE/DX = 0.0 ! ! A18 A(10,4,12) 91.4209 -DE/DX = 0.0 ! ! A19 A(1,10,4) 99.919 -DE/DX = 0.0 ! ! A20 A(1,10,5) 116.374 -DE/DX = 0.0 ! ! A21 A(1,10,23) 108.0461 -DE/DX = 0.0 ! ! A22 A(4,10,5) 116.374 -DE/DX = 0.0 ! ! A23 A(4,10,23) 108.0461 -DE/DX = 0.0 ! ! A24 A(5,10,23) 107.5438 -DE/DX = 0.0 ! ! A25 A(1,11,12) 101.6526 -DE/DX = 0.0 ! ! A26 A(1,11,16) 98.8866 -DE/DX = 0.0 ! ! A27 A(1,11,17) 93.4625 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.5648 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.0887 -DE/DX = 0.0 ! ! A30 A(16,11,17) 113.4672 -DE/DX = 0.0 ! ! A31 A(4,12,11) 101.653 -DE/DX = 0.0 ! ! A32 A(4,12,13) 98.886 -DE/DX = 0.0 ! ! A33 A(4,12,18) 93.4624 -DE/DX = 0.0 ! ! A34 A(11,12,13) 120.565 -DE/DX = 0.0 ! ! A35 A(11,12,18) 120.0886 -DE/DX = 0.0 ! ! A36 A(13,12,18) 113.4672 -DE/DX = 0.0 ! ! A37 A(12,13,14) 117.2287 -DE/DX = 0.0 ! ! A38 A(12,13,21) 122.5788 -DE/DX = 0.0 ! ! A39 A(14,13,21) 120.1855 -DE/DX = 0.0 ! ! A40 A(13,14,15) 121.8925 -DE/DX = 0.0 ! ! A41 A(13,14,19) 115.5785 -DE/DX = 0.0 ! ! A42 A(15,14,19) 122.5028 -DE/DX = 0.0 ! ! A43 A(14,15,16) 121.8926 -DE/DX = 0.0 ! ! A44 A(14,15,20) 122.5028 -DE/DX = 0.0 ! ! A45 A(16,15,20) 115.5784 -DE/DX = 0.0 ! ! A46 A(11,16,15) 117.2288 -DE/DX = 0.0 ! ! A47 A(11,16,22) 122.5788 -DE/DX = 0.0 ! ! A48 A(15,16,22) 120.1855 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.0818 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 13.5328 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -19.1402 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) 168.4744 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 74.7212 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) -97.6643 -DE/DX = 0.0 ! ! D7 D(2,1,10,4) 28.8262 -DE/DX = 0.0 ! ! D8 D(2,1,10,5) 154.9881 -DE/DX = 0.0 ! ! D9 D(2,1,10,23) -83.9869 -DE/DX = 0.0 ! ! D10 D(6,1,10,4) -175.9328 -DE/DX = 0.0 ! ! D11 D(6,1,10,5) -49.7709 -DE/DX = 0.0 ! ! D12 D(6,1,10,23) 71.254 -DE/DX = 0.0 ! ! D13 D(11,1,10,4) -69.9054 -DE/DX = 0.0 ! ! D14 D(11,1,10,5) 56.2566 -DE/DX = 0.0 ! ! D15 D(11,1,10,23) 177.2815 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) -68.716 -DE/DX = 0.0 ! ! D17 D(2,1,11,16) 167.3825 -DE/DX = 0.0 ! ! D18 D(2,1,11,17) 52.9727 -DE/DX = 0.0 ! ! D19 D(6,1,11,12) 163.0799 -DE/DX = 0.0 ! ! D20 D(6,1,11,16) 39.1784 -DE/DX = 0.0 ! ! D21 D(6,1,11,17) -75.2314 -DE/DX = 0.0 ! ! D22 D(10,1,11,12) 38.089 -DE/DX = 0.0 ! ! D23 D(10,1,11,16) -85.8124 -DE/DX = 0.0 ! ! D24 D(10,1,11,17) 159.7777 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) -172.3578 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 172.3578 -DE/DX = 0.0 ! ! D28 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,9) 174.0818 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 19.1402 -DE/DX = 0.0 ! ! D31 D(2,3,4,12) -74.7218 -DE/DX = 0.0 ! ! D32 D(8,3,4,9) -13.5327 -DE/DX = 0.0 ! ! D33 D(8,3,4,10) -168.4743 -DE/DX = 0.0 ! ! D34 D(8,3,4,12) 97.6637 -DE/DX = 0.0 ! ! D35 D(3,4,10,1) -28.8262 -DE/DX = 0.0 ! ! D36 D(3,4,10,5) -154.9881 -DE/DX = 0.0 ! ! D37 D(3,4,10,23) 83.987 -DE/DX = 0.0 ! ! D38 D(9,4,10,1) 175.9328 -DE/DX = 0.0 ! ! D39 D(9,4,10,5) 49.7708 -DE/DX = 0.0 ! ! D40 D(9,4,10,23) -71.2541 -DE/DX = 0.0 ! ! D41 D(12,4,10,1) 69.9056 -DE/DX = 0.0 ! ! D42 D(12,4,10,5) -56.2563 -DE/DX = 0.0 ! ! D43 D(12,4,10,23) -177.2812 -DE/DX = 0.0 ! ! D44 D(3,4,12,11) 68.7166 -DE/DX = 0.0 ! ! D45 D(3,4,12,13) -167.3818 -DE/DX = 0.0 ! ! D46 D(3,4,12,18) -52.9721 -DE/DX = 0.0 ! ! D47 D(9,4,12,11) -163.0794 -DE/DX = 0.0 ! ! D48 D(9,4,12,13) -39.1779 -DE/DX = 0.0 ! ! D49 D(9,4,12,18) 75.2319 -DE/DX = 0.0 ! ! D50 D(10,4,12,11) -38.0886 -DE/DX = 0.0 ! ! D51 D(10,4,12,13) 85.813 -DE/DX = 0.0 ! ! D52 D(10,4,12,18) -159.7773 -DE/DX = 0.0 ! ! D53 D(1,11,12,4) -0.0002 -DE/DX = 0.0 ! ! D54 D(1,11,12,13) -107.7565 -DE/DX = 0.0 ! ! D55 D(1,11,12,18) 100.997 -DE/DX = 0.0 ! ! D56 D(16,11,12,4) 107.7564 -DE/DX = 0.0 ! ! D57 D(16,11,12,13) 0.0001 -DE/DX = 0.0 ! ! D58 D(16,11,12,18) -151.2464 -DE/DX = 0.0 ! ! D59 D(17,11,12,4) -100.9974 -DE/DX = 0.0 ! ! D60 D(17,11,12,13) 151.2463 -DE/DX = 0.0 ! ! D61 D(17,11,12,18) -0.0002 -DE/DX = 0.0 ! ! D62 D(1,11,16,15) 102.9414 -DE/DX = 0.0 ! ! D63 D(1,11,16,22) -78.0167 -DE/DX = 0.0 ! ! D64 D(12,11,16,15) -6.3128 -DE/DX = 0.0 ! ! D65 D(12,11,16,22) 172.7291 -DE/DX = 0.0 ! ! D66 D(17,11,16,15) -159.3278 -DE/DX = 0.0 ! ! D67 D(17,11,16,22) 19.7141 -DE/DX = 0.0 ! ! D68 D(4,12,13,14) -102.9417 -DE/DX = 0.0 ! ! D69 D(4,12,13,21) 78.0164 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) 6.3126 -DE/DX = 0.0 ! ! D71 D(11,12,13,21) -172.7293 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 159.3278 -DE/DX = 0.0 ! ! D73 D(18,12,13,21) -19.7141 -DE/DX = 0.0 ! ! D74 D(12,13,14,15) -6.4024 -DE/DX = 0.0 ! ! D75 D(12,13,14,19) 175.4163 -DE/DX = 0.0 ! ! D76 D(21,13,14,15) 172.6637 -DE/DX = 0.0 ! ! D77 D(21,13,14,19) -5.5177 -DE/DX = 0.0 ! ! D78 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D79 D(13,14,15,20) -178.0549 -DE/DX = 0.0 ! ! D80 D(19,14,15,16) 178.0549 -DE/DX = 0.0 ! ! D81 D(19,14,15,20) 0.0 -DE/DX = 0.0 ! ! D82 D(14,15,16,11) 6.4024 -DE/DX = 0.0 ! ! D83 D(14,15,16,22) -172.6636 -DE/DX = 0.0 ! ! D84 D(20,15,16,11) -175.4162 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 6 minutes 56.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 12:35:21 2016.