Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\moexo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -2.56966 -0.13932 0. C -2.56965 1.25727 0.00004 C -1.48849 2.0243 0.67429 C -0.39406 1.22547 1.32156 C -0.39411 -0.10769 1.32155 C -1.4886 -0.90643 0.67426 H -3.08938 -0.68746 -0.79047 H -3.08927 1.80545 -0.79047 H 0.39588 1.82362 1.78275 H 0.39579 -0.70591 1.78273 O -1.46477 3.23802 0.70254 O -1.46498 -2.12016 0.70252 C -3.67585 0.559 2.32969 H -2.62861 0.55896 2.66091 H -4.28194 0.55906 3.26212 C -4.08868 1.7165 1.43527 H -3.85276 2.74293 1.66627 C -5.15991 1.26458 0.63833 H -5.81081 1.88891 0.05066 C -4.0888 -0.5985 1.43534 H -3.85287 -1.62493 1.6663 C -5.15997 -0.14653 0.63836 H -5.81092 -0.77083 0.05071 Add virtual bond connecting atoms C16 and C2 Dist= 4.04D+00. Add virtual bond connecting atoms C20 and C1 Dist= 4.04D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 estimate D2E/DX2 ! ! R2 R(1,6) 1.4872 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 estimate D2E/DX2 ! ! R4 R(1,20) 2.1398 estimate D2E/DX2 ! ! R5 R(2,3) 1.4872 estimate D2E/DX2 ! ! R6 R(2,8) 1.0934 estimate D2E/DX2 ! ! R7 R(2,16) 2.1397 estimate D2E/DX2 ! ! R8 R(3,4) 1.5016 estimate D2E/DX2 ! ! R9 R(3,11) 1.2143 estimate D2E/DX2 ! ! R10 R(4,5) 1.3332 estimate D2E/DX2 ! ! R11 R(4,9) 1.0929 estimate D2E/DX2 ! ! R12 R(5,6) 1.5016 estimate D2E/DX2 ! ! R13 R(5,10) 1.0929 estimate D2E/DX2 ! ! R14 R(6,12) 1.2143 estimate D2E/DX2 ! ! R15 R(13,14) 1.0984 estimate D2E/DX2 ! ! R16 R(13,15) 1.1121 estimate D2E/DX2 ! ! R17 R(13,16) 1.5199 estimate D2E/DX2 ! ! R18 R(13,20) 1.5199 estimate D2E/DX2 ! ! R19 R(16,17) 1.0782 estimate D2E/DX2 ! ! R20 R(16,18) 1.4096 estimate D2E/DX2 ! ! R21 R(18,19) 1.0765 estimate D2E/DX2 ! ! R22 R(18,22) 1.4111 estimate D2E/DX2 ! ! R23 R(20,21) 1.0782 estimate D2E/DX2 ! ! R24 R(20,22) 1.4096 estimate D2E/DX2 ! ! R25 R(22,23) 1.0765 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.0503 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0903 estimate D2E/DX2 ! ! A3 A(2,1,20) 102.3908 estimate D2E/DX2 ! ! A4 A(6,1,7) 114.5016 estimate D2E/DX2 ! ! A5 A(6,1,20) 95.8118 estimate D2E/DX2 ! ! A6 A(7,1,20) 92.2873 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.0485 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.0896 estimate D2E/DX2 ! ! A9 A(1,2,16) 102.3943 estimate D2E/DX2 ! ! A10 A(3,2,8) 114.5003 estimate D2E/DX2 ! ! A11 A(3,2,16) 95.814 estimate D2E/DX2 ! ! A12 A(8,2,16) 92.2905 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.8008 estimate D2E/DX2 ! ! A14 A(2,3,11) 122.7011 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.495 estimate D2E/DX2 ! ! A16 A(3,4,5) 122.1371 estimate D2E/DX2 ! ! A17 A(3,4,9) 114.6786 estimate D2E/DX2 ! ! A18 A(5,4,9) 123.1836 estimate D2E/DX2 ! ! A19 A(4,5,6) 122.137 estimate D2E/DX2 ! ! A20 A(4,5,10) 123.1837 estimate D2E/DX2 ! ! A21 A(6,5,10) 114.6786 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.8006 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.7019 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.4944 estimate D2E/DX2 ! ! A25 A(14,13,15) 105.4732 estimate D2E/DX2 ! ! A26 A(14,13,16) 115.8775 estimate D2E/DX2 ! ! A27 A(14,13,20) 115.8777 estimate D2E/DX2 ! ! A28 A(15,13,16) 110.2012 estimate D2E/DX2 ! ! A29 A(15,13,20) 110.2014 estimate D2E/DX2 ! ! A30 A(16,13,20) 99.2013 estimate D2E/DX2 ! ! A31 A(2,16,13) 92.2033 estimate D2E/DX2 ! ! A32 A(2,16,17) 101.1098 estimate D2E/DX2 ! ! A33 A(2,16,18) 95.2485 estimate D2E/DX2 ! ! A34 A(13,16,17) 122.647 estimate D2E/DX2 ! ! A35 A(13,16,18) 107.1549 estimate D2E/DX2 ! ! A36 A(17,16,18) 126.3429 estimate D2E/DX2 ! ! A37 A(16,18,19) 125.6073 estimate D2E/DX2 ! ! A38 A(16,18,22) 108.701 estimate D2E/DX2 ! ! A39 A(19,18,22) 125.4476 estimate D2E/DX2 ! ! A40 A(1,20,13) 92.2003 estimate D2E/DX2 ! ! A41 A(1,20,21) 101.1058 estimate D2E/DX2 ! ! A42 A(1,20,22) 95.2462 estimate D2E/DX2 ! ! A43 A(13,20,21) 122.6481 estimate D2E/DX2 ! ! A44 A(13,20,22) 107.1558 estimate D2E/DX2 ! ! A45 A(21,20,22) 126.3445 estimate D2E/DX2 ! ! A46 A(18,22,20) 108.7009 estimate D2E/DX2 ! ! A47 A(18,22,23) 125.4475 estimate D2E/DX2 ! ! A48 A(20,22,23) 125.6075 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0038 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 155.2703 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -104.6726 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -155.2731 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.0066 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 100.0505 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 104.6757 estimate D2E/DX2 ! ! D8 D(20,1,2,8) -100.0578 estimate D2E/DX2 ! ! D9 D(20,1,2,16) -0.0007 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -1.2832 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.355 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 155.2834 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -24.0784 estimate D2E/DX2 ! ! D14 D(20,1,6,5) -109.5257 estimate D2E/DX2 ! ! D15 D(20,1,6,12) 71.1125 estimate D2E/DX2 ! ! D16 D(2,1,20,13) -37.9318 estimate D2E/DX2 ! ! D17 D(2,1,20,21) -161.8302 estimate D2E/DX2 ! ! D18 D(2,1,20,22) 69.5233 estimate D2E/DX2 ! ! D19 D(6,1,20,13) 85.6537 estimate D2E/DX2 ! ! D20 D(6,1,20,21) -38.2447 estimate D2E/DX2 ! ! D21 D(6,1,20,22) -166.8912 estimate D2E/DX2 ! ! D22 D(7,1,20,13) -159.4322 estimate D2E/DX2 ! ! D23 D(7,1,20,21) 76.6694 estimate D2E/DX2 ! ! D24 D(7,1,20,22) -51.9771 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 1.2777 estimate D2E/DX2 ! ! D26 D(1,2,3,11) -179.3607 estimate D2E/DX2 ! ! D27 D(8,2,3,4) -155.2793 estimate D2E/DX2 ! ! D28 D(8,2,3,11) 24.0824 estimate D2E/DX2 ! ! D29 D(16,2,3,4) 109.5253 estimate D2E/DX2 ! ! D30 D(16,2,3,11) -71.113 estimate D2E/DX2 ! ! D31 D(1,2,16,13) 37.933 estimate D2E/DX2 ! ! D32 D(1,2,16,17) 161.8316 estimate D2E/DX2 ! ! D33 D(1,2,16,18) -69.5217 estimate D2E/DX2 ! ! D34 D(3,2,16,13) -85.6523 estimate D2E/DX2 ! ! D35 D(3,2,16,17) 38.2463 estimate D2E/DX2 ! ! D36 D(3,2,16,18) 166.893 estimate D2E/DX2 ! ! D37 D(8,2,16,13) 159.4343 estimate D2E/DX2 ! ! D38 D(8,2,16,17) -76.6671 estimate D2E/DX2 ! ! D39 D(8,2,16,18) 51.9796 estimate D2E/DX2 ! ! D40 D(2,3,4,5) -1.2946 estimate D2E/DX2 ! ! D41 D(2,3,4,9) 178.4077 estimate D2E/DX2 ! ! D42 D(11,3,4,5) 179.3288 estimate D2E/DX2 ! ! D43 D(11,3,4,9) -0.9689 estimate D2E/DX2 ! ! D44 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D45 D(3,4,5,10) 179.677 estimate D2E/DX2 ! ! D46 D(9,4,5,6) -179.6768 estimate D2E/DX2 ! ! D47 D(9,4,5,10) 0.0002 estimate D2E/DX2 ! ! D48 D(4,5,6,1) 1.2963 estimate D2E/DX2 ! ! D49 D(4,5,6,12) -179.3269 estimate D2E/DX2 ! ! D50 D(10,5,6,1) -178.4062 estimate D2E/DX2 ! ! D51 D(10,5,6,12) 0.9706 estimate D2E/DX2 ! ! D52 D(14,13,16,2) 56.8684 estimate D2E/DX2 ! ! D53 D(14,13,16,17) -47.8259 estimate D2E/DX2 ! ! D54 D(14,13,16,18) 153.0502 estimate D2E/DX2 ! ! D55 D(15,13,16,2) 176.5015 estimate D2E/DX2 ! ! D56 D(15,13,16,17) 71.8072 estimate D2E/DX2 ! ! D57 D(15,13,16,18) -87.3167 estimate D2E/DX2 ! ! D58 D(20,13,16,2) -67.8814 estimate D2E/DX2 ! ! D59 D(20,13,16,17) -172.5757 estimate D2E/DX2 ! ! D60 D(20,13,16,18) 28.3004 estimate D2E/DX2 ! ! D61 D(14,13,20,1) -56.8712 estimate D2E/DX2 ! ! D62 D(14,13,20,21) 47.8167 estimate D2E/DX2 ! ! D63 D(14,13,20,22) -153.0496 estimate D2E/DX2 ! ! D64 D(15,13,20,1) -176.5046 estimate D2E/DX2 ! ! D65 D(15,13,20,21) -71.8167 estimate D2E/DX2 ! ! D66 D(15,13,20,22) 87.317 estimate D2E/DX2 ! ! D67 D(16,13,20,1) 67.8785 estimate D2E/DX2 ! ! D68 D(16,13,20,21) 172.5663 estimate D2E/DX2 ! ! D69 D(16,13,20,22) -28.3 estimate D2E/DX2 ! ! D70 D(2,16,18,19) -99.5485 estimate D2E/DX2 ! ! D71 D(2,16,18,22) 75.0135 estimate D2E/DX2 ! ! D72 D(13,16,18,19) 166.5086 estimate D2E/DX2 ! ! D73 D(13,16,18,22) -18.9293 estimate D2E/DX2 ! ! D74 D(17,16,18,19) 8.379 estimate D2E/DX2 ! ! D75 D(17,16,18,22) -177.059 estimate D2E/DX2 ! ! D76 D(16,18,22,20) 0.001 estimate D2E/DX2 ! ! D77 D(16,18,22,23) -174.572 estimate D2E/DX2 ! ! D78 D(19,18,22,20) 174.5739 estimate D2E/DX2 ! ! D79 D(19,18,22,23) 0.0009 estimate D2E/DX2 ! ! D80 D(1,20,22,18) -75.0112 estimate D2E/DX2 ! ! D81 D(1,20,22,23) 99.551 estimate D2E/DX2 ! ! D82 D(13,20,22,18) 18.9279 estimate D2E/DX2 ! ! D83 D(13,20,22,23) -166.5099 estimate D2E/DX2 ! ! D84 D(21,20,22,18) 177.0677 estimate D2E/DX2 ! ! D85 D(21,20,22,23) -8.3701 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569659 -0.139319 0.000000 2 6 0 -2.569646 1.257270 0.000037 3 6 0 -1.488494 2.024297 0.674286 4 6 0 -0.394063 1.225469 1.321563 5 6 0 -0.394110 -0.107691 1.321551 6 6 0 -1.488602 -0.906430 0.674257 7 1 0 -3.089378 -0.687458 -0.790470 8 1 0 -3.089271 1.805453 -0.790474 9 1 0 0.395879 1.823622 1.782748 10 1 0 0.395787 -0.705909 1.782727 11 8 0 -1.464773 3.238021 0.702541 12 8 0 -1.464976 -2.120159 0.702524 13 6 0 -3.675849 0.558999 2.329688 14 1 0 -2.628605 0.558956 2.660912 15 1 0 -4.281943 0.559057 3.262122 16 6 0 -4.088679 1.716503 1.435272 17 1 0 -3.852764 2.742929 1.666272 18 6 0 -5.159908 1.264581 0.638330 19 1 0 -5.810814 1.888911 0.050662 20 6 0 -4.088797 -0.598500 1.435337 21 1 0 -3.852872 -1.624929 1.666295 22 6 0 -5.159967 -0.146528 0.638361 23 1 0 -5.810917 -0.770828 0.050710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396589 0.000000 3 C 2.510939 1.487223 0.000000 4 C 2.888320 2.545703 1.501623 0.000000 5 C 2.545685 2.888334 2.482338 1.333160 0.000000 6 C 1.487201 2.510941 2.930727 2.482340 1.501628 7 H 1.093347 2.162635 3.473033 3.922333 3.472928 8 H 2.162634 1.093354 2.180803 3.472928 3.922329 9 H 3.978158 3.506159 2.195409 1.092926 2.136997 10 H 3.506139 3.978171 3.497596 2.136997 1.092925 11 O 3.622259 2.374370 1.214285 2.362197 3.566971 12 O 2.374361 3.622266 4.144619 3.566972 2.362197 13 C 2.671844 2.671805 3.109980 3.497230 3.497231 14 H 2.751639 2.751613 2.719147 2.689103 2.689103 15 H 3.749811 3.749755 4.080096 4.396076 4.396091 16 C 2.794907 2.139686 2.726683 3.728838 4.121948 17 H 3.567937 2.574862 2.662751 3.792640 4.495237 18 C 3.014596 2.667757 3.749366 4.814729 5.006271 19 H 3.823790 3.302530 4.369175 5.603261 5.911198 20 C 2.139818 2.794958 3.770920 4.121998 3.728881 21 H 2.574920 3.567934 4.459957 4.495216 3.792610 22 C 2.667818 3.014609 4.265382 5.006294 4.814733 23 H 3.302594 3.823818 5.185066 5.911225 5.603266 6 7 8 9 10 6 C 0.000000 7 H 2.180793 0.000000 8 H 3.473023 2.492911 0.000000 9 H 3.497600 5.007394 4.332213 0.000000 10 H 2.195413 4.332212 5.007388 2.529531 0.000000 11 O 4.144616 4.503089 2.630654 2.574762 4.492557 12 O 1.214288 2.630655 4.503089 4.492558 2.574758 13 C 3.109981 3.410717 3.410738 4.298533 4.298532 14 H 2.719147 3.698364 3.698383 3.393826 3.393824 15 H 4.080129 4.404488 4.404487 5.066526 5.066548 16 C 3.770852 3.425136 2.441449 4.499275 5.108742 17 H 4.459953 4.287878 2.738135 4.348524 5.473411 18 C 4.265333 3.184183 2.573239 5.699911 6.004850 19 H 5.185009 3.840754 2.849784 6.444177 6.946584 20 C 2.726734 2.441510 3.425241 5.108785 4.499301 21 H 2.662734 2.738151 4.287927 5.473386 4.348478 22 C 3.749355 2.573228 3.184271 6.004876 5.699902 23 H 4.369165 2.849791 3.840856 6.946614 6.444166 11 12 13 14 15 11 O 0.000000 12 O 5.358180 0.000000 13 C 3.835834 3.835819 0.000000 14 H 3.516690 3.516671 1.098376 0.000000 15 H 4.654541 4.654572 1.112108 1.759256 0.000000 16 C 3.120384 4.705392 1.519942 2.230230 2.171270 17 H 2.622288 5.502724 2.289316 2.693996 2.738655 18 C 4.189584 5.011298 2.358171 3.316058 2.855323 19 H 4.597077 5.948435 3.394216 4.325348 3.797293 20 C 4.705463 3.120400 1.519932 2.230224 2.171264 21 H 5.502738 2.622242 2.289316 2.693965 2.738715 22 C 5.011362 4.189546 2.358169 3.316054 2.855328 23 H 5.948506 4.597038 3.394215 4.325343 3.797305 16 17 18 19 20 16 C 0.000000 17 H 1.078224 0.000000 18 C 1.409568 2.225040 0.000000 19 H 2.216443 2.678339 1.076485 0.000000 20 C 2.315003 3.357706 2.292067 3.327143 0.000000 21 H 3.357699 4.367858 3.333815 4.334845 1.078220 22 C 2.292075 3.333818 1.411109 2.216304 1.409558 23 H 3.327151 4.334846 2.216303 2.659739 2.216435 21 22 23 21 H 0.000000 22 C 2.225043 0.000000 23 H 2.678347 1.076485 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 -0.055662 0.698282 -0.928197 2 6 0 -0.055675 -0.698307 -0.928160 3 6 0 -1.136827 -1.465334 -0.253911 4 6 0 -2.231258 -0.666506 0.393366 5 6 0 -2.231211 0.666654 0.393354 6 6 0 -1.136719 1.465393 -0.253940 7 1 0 0.464057 1.246421 -1.718667 8 1 0 0.463950 -1.246490 -1.718671 9 1 0 -3.021200 -1.264658 0.854551 10 1 0 -3.021108 1.264873 0.854530 11 8 0 -1.160548 -2.679058 -0.225656 12 8 0 -1.160345 2.679122 -0.225673 13 6 0 1.050528 -0.000036 1.401491 14 1 0 0.003284 0.000007 1.732715 15 1 0 1.656622 -0.000094 2.333925 16 6 0 1.463358 -1.157540 0.507075 17 1 0 1.227443 -2.183966 0.738075 18 6 0 2.534587 -0.705618 -0.289867 19 1 0 3.185493 -1.329948 -0.877535 20 6 0 1.463476 1.157463 0.507140 21 1 0 1.227551 2.183892 0.738098 22 6 0 2.534646 0.705491 -0.289836 23 1 0 3.185596 1.329791 -0.877487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358719 0.9441189 0.6128340 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.105185781562 1.319561964515 -1.754037963042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.105210739064 -1.319608765682 -1.753968043175 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.148292141863 -2.769079429475 -0.479822087803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -4.216466779521 -1.259512975739 0.743354174313 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.216377589091 1.259794315565 0.743331497599 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.148087230800 2.769191970749 -0.479876889861 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.876940947981 2.355394411741 -3.247809779304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.876738049238 -2.355524651888 -3.247817338209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.709240987876 -2.389858110109 1.614867520908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.709066424770 2.390262724509 1.614827836659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -2.193118675320 -5.062685383743 -0.426427875918 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -2.192733560556 5.062807386905 -0.426460001263 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 1.985210173837 -0.000068118897 2.648434332028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 0.006205819541 0.000013432568 3.274356980667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 3.130561844606 -0.000177892727 4.410479229019 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 2.765345489160 -2.187433792214 0.958233043157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 2.319530461108 -4.127097761828 1.394759779854 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 48 - 51 4.789675051309 -1.333425278746 -0.547769080637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 52 - 52 6.019708954741 -2.513238177553 -1.658300657698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 53 - 56 2.765569125074 2.187287874561 0.958355875356 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 57 - 57 2.319735774587 4.126957645475 1.394803243555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 58 - 61 4.789786940280 1.333184274887 -0.547710499127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 62 - 62 6.019904341293 2.512940117373 -1.658209950843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6457555653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485271848784E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0012 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17854 -1.17771 -1.14758 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92814 -0.92757 -0.88869 -0.80574 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70103 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61736 -0.60449 -0.55874 -0.54741 -0.54296 Alpha occ. eigenvalues -- -0.52786 -0.50977 -0.50767 -0.50258 -0.50008 Alpha occ. eigenvalues -- -0.49336 -0.48005 -0.44443 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34968 Alpha virt. eigenvalues -- -0.06057 -0.01214 -0.00564 0.02403 0.04644 Alpha virt. eigenvalues -- 0.07010 0.09078 0.10821 0.11405 0.11865 Alpha virt. eigenvalues -- 0.12970 0.13599 0.14090 0.15173 0.16055 Alpha virt. eigenvalues -- 0.16685 0.17069 0.18145 0.18299 0.19247 Alpha virt. eigenvalues -- 0.19263 0.19983 0.20122 0.20207 0.20589 Alpha virt. eigenvalues -- 0.20947 0.21048 0.21273 0.21316 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17854 -1.17771 -1.14758 -1.07606 -0.97691 1 1 C 1S -0.07217 0.15564 0.17319 0.24038 0.43534 2 1PX 0.03385 -0.03994 0.04146 -0.10052 -0.01059 3 1PY -0.06912 0.01779 -0.06634 -0.07116 -0.10498 4 1PZ -0.02094 0.04308 0.03384 0.03329 -0.02689 5 2 C 1S 0.07337 0.15506 0.17321 0.24037 0.43535 6 1PX -0.03417 -0.03968 0.04146 -0.10052 -0.01060 7 1PY -0.06926 -0.01725 0.06633 0.07116 0.10497 8 1PZ 0.02127 0.04291 0.03384 0.03329 -0.02690 9 3 C 1S 0.33338 0.35094 -0.03795 0.20196 0.05590 10 1PX -0.00364 0.00558 0.03680 -0.03277 0.17369 11 1PY -0.22956 -0.16860 0.15044 0.23632 0.03759 12 1PZ 0.00580 0.00522 -0.00681 0.01113 -0.11297 13 4 C 1S 0.07283 0.12875 0.04370 0.42104 -0.36954 14 1PX 0.03387 0.05711 0.01435 0.06723 0.05595 15 1PY -0.07213 -0.02126 0.03798 0.13085 -0.11218 16 1PZ -0.01966 -0.03093 -0.00254 -0.04049 -0.03677 17 5 C 1S -0.07183 0.12932 0.04369 0.42103 -0.36954 18 1PX -0.03343 0.05738 0.01434 0.06722 0.05596 19 1PY -0.07195 0.02182 -0.03799 -0.13086 0.11218 20 1PZ 0.01942 -0.03108 -0.00254 -0.04048 -0.03677 21 6 C 1S -0.33062 0.35355 -0.03798 0.20195 0.05590 22 1PX 0.00366 0.00556 0.03679 -0.03279 0.17368 23 1PY -0.22821 0.17039 -0.15047 -0.23632 -0.03760 24 1PZ -0.00576 0.00527 -0.00681 0.01113 -0.11297 25 7 H 1S -0.03506 0.05803 0.06597 0.05626 0.17746 26 8 H 1S 0.03550 0.05775 0.06597 0.05626 0.17748 27 9 H 1S 0.03637 0.04333 0.00413 0.12499 -0.16282 28 10 H 1S -0.03603 0.04361 0.00412 0.12499 -0.16281 29 11 O 1S 0.50201 0.44306 -0.22659 -0.20985 -0.03771 30 1PX 0.00523 0.00740 0.00845 -0.01061 0.05362 31 1PY 0.24503 0.22949 -0.07818 0.00433 0.01004 32 1PZ -0.00530 -0.00455 0.00184 0.00407 -0.03549 33 12 O 1S -0.49849 0.44699 -0.22664 -0.20986 -0.03770 34 1PX -0.00515 0.00743 0.00846 -0.01061 0.05362 35 1PY 0.24321 -0.23140 0.07821 -0.00432 -0.01005 36 1PZ 0.00527 -0.00460 0.00184 0.00407 -0.03548 37 13 C 1S 0.00046 0.12110 0.34286 -0.09448 -0.08522 38 1PX 0.00003 0.00808 0.06258 -0.06229 -0.04360 39 1PY -0.01153 0.00005 0.00000 0.00000 -0.00001 40 1PZ -0.00016 -0.04260 -0.11670 0.02972 -0.01106 41 14 H 1S 0.00021 0.05487 0.11617 0.00801 -0.02388 42 15 H 1S 0.00015 0.04065 0.12417 -0.04564 -0.05310 43 16 C 1S 0.02318 0.12116 0.34039 -0.11991 -0.04895 44 1PX -0.01130 -0.00527 0.04266 -0.06002 -0.06818 45 1PY -0.00679 0.03911 0.13869 -0.04528 -0.03087 46 1PZ -0.00536 -0.00930 -0.01966 0.00132 -0.03360 47 17 H 1S 0.01972 0.04535 0.09226 -0.02951 -0.00246 48 18 C 1S 0.00661 0.09691 0.33527 -0.17119 -0.11976 49 1PX -0.00491 -0.03751 -0.10496 0.02745 -0.01133 50 1PY -0.00465 0.02311 0.08654 -0.04384 -0.03674 51 1PZ 0.00080 0.02185 0.07307 -0.03458 -0.03225 52 19 H 1S 0.00294 0.02463 0.08783 -0.05081 -0.03913 53 20 C 1S -0.02225 0.12134 0.34039 -0.11992 -0.04900 54 1PX 0.01126 -0.00536 0.04265 -0.06002 -0.06818 55 1PY -0.00709 -0.03906 -0.13870 0.04528 0.03088 56 1PZ 0.00529 -0.00935 -0.01966 0.00133 -0.03359 57 21 H 1S -0.01937 0.04551 0.09226 -0.02951 -0.00248 58 22 C 1S -0.00588 0.09696 0.33526 -0.17119 -0.11979 59 1PX 0.00462 -0.03755 -0.10497 0.02746 -0.01132 60 1PY -0.00482 -0.02307 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0.16685 0.17069 1 1 C 1S -0.10731 -0.00684 0.07538 0.01968 0.25107 2 1PX -0.07777 0.01863 -0.03844 -0.01505 -0.02879 3 1PY 0.32213 -0.00679 0.01140 0.00997 -0.41169 4 1PZ 0.01858 0.00970 0.01215 -0.02831 0.05227 5 2 C 1S 0.10731 0.00684 0.07543 0.01968 -0.25105 6 1PX 0.07776 -0.01863 -0.03842 -0.01505 0.02878 7 1PY 0.32212 -0.00679 -0.01128 -0.00997 -0.41170 8 1PZ -0.01858 -0.00971 0.01215 -0.02832 -0.05225 9 3 C 1S -0.18468 -0.00287 0.19731 0.02208 -0.01712 10 1PX 0.15530 -0.00323 -0.01188 -0.00257 0.01419 11 1PY 0.32823 -0.00282 -0.49094 -0.05009 0.03154 12 1PZ -0.10419 0.01536 0.01389 0.01143 -0.00072 13 4 C 1S 0.18402 -0.00252 0.08718 0.00730 0.26032 14 1PX 0.08675 -0.00464 0.00386 -0.00762 0.05486 15 1PY 0.17329 -0.00109 -0.02785 -0.00316 0.42141 16 1PZ -0.04940 -0.00109 -0.00326 -0.00175 -0.03681 17 5 C 1S -0.18403 0.00252 0.08716 0.00730 -0.26032 18 1PX -0.08675 0.00464 0.00385 -0.00762 -0.05483 19 1PY 0.17330 -0.00109 0.02786 0.00316 0.42142 20 1PZ 0.04940 0.00109 -0.00325 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0.00952 36 1PZ -0.00041 -0.00061 -0.00635 0.00654 0.00967 37 13 C 1S 0.13637 0.00003 -0.06463 -0.00018 0.00001 38 1PX 0.56725 0.00017 0.00321 0.00001 0.00000 39 1PY -0.00001 -0.07799 -0.00001 0.00349 0.00029 40 1PZ 0.15116 0.00004 -0.01667 -0.00005 0.00000 41 14 H 1S 0.41169 0.00014 0.03924 0.00011 -0.00001 42 15 H 1S -0.53465 -0.00016 0.05270 0.00015 -0.00001 43 16 C 1S -0.18314 -0.31470 0.00979 -0.00676 -0.00089 44 1PX -0.10845 -0.16987 -0.00060 -0.03457 0.00129 45 1PY -0.02107 0.02815 0.02190 -0.01538 -0.00068 46 1PZ -0.04085 0.10675 0.00016 0.01208 0.00198 47 17 H 1S 0.12164 0.23518 0.00666 -0.01363 0.00022 48 18 C 1S 0.03778 0.46422 -0.01854 0.05614 0.00257 49 1PX -0.09989 -0.13420 0.00192 -0.00792 -0.00076 50 1PY -0.02170 0.13918 0.01072 0.02421 -0.00050 51 1PZ 0.10041 0.08711 0.00470 0.00542 -0.00219 52 19 H 1S 0.07254 -0.19091 0.01838 -0.02441 -0.00223 53 20 C 1S -0.18334 0.31463 0.00975 0.00683 0.00090 54 1PX -0.10853 0.16979 -0.00080 0.03456 -0.00130 55 1PY 0.02103 0.02817 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0.00773 -0.00719 16 1PZ 0.00006 -0.00108 17 5 C 1S -0.00558 0.00378 18 1PX 0.00993 -0.00180 19 1PY -0.00771 -0.00721 20 1PZ 0.00006 0.00107 21 6 C 1S 0.00680 0.00970 22 1PX 0.00142 -0.00297 23 1PY 0.00551 0.01205 24 1PZ 0.00952 0.00244 25 7 H 1S -0.00335 -0.04916 26 8 H 1S -0.00342 0.04911 27 9 H 1S 0.01476 0.00084 28 10 H 1S 0.01476 -0.00081 29 11 O 1S -0.00184 0.00363 30 1PX 0.00293 -0.00496 31 1PY -0.00558 0.00989 32 1PZ -0.00094 -0.00105 33 12 O 1S -0.00183 -0.00363 34 1PX 0.00292 0.00497 35 1PY 0.00555 0.00990 36 1PZ -0.00094 0.00104 37 13 C 1S 0.32393 0.00030 38 1PX -0.07831 -0.00005 39 1PY 0.00000 0.02973 40 1PZ 0.07431 0.00006 41 14 H 1S -0.27293 -0.00024 42 15 H 1S -0.19933 -0.00019 43 16 C 1S 0.08427 -0.01659 44 1PX 0.07121 0.11576 45 1PY -0.21231 0.27763 46 1PZ -0.07876 -0.09108 47 17 H 1S -0.20072 0.27275 48 18 C 1S -0.23744 -0.04201 49 1PX -0.11415 0.26170 50 1PY 0.21810 -0.28217 51 1PZ 0.11173 -0.21700 52 19 H 1S 0.38901 -0.35053 53 20 C 1S 0.08414 0.01674 54 1PX 0.07148 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.04204 52 19 H 1S 0.00000 0.84192 53 20 C 1S 0.00000 0.00000 1.13911 54 1PX 0.00000 0.00000 0.00000 0.95159 55 1PY 0.00000 0.00000 0.00000 0.00000 1.03476 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 0.92459 57 21 H 1S 0.00000 0.84481 58 22 C 1S 0.00000 0.00000 1.11770 59 1PX 0.00000 0.00000 0.00000 1.00226 60 1PY 0.00000 0.00000 0.00000 0.00000 1.00996 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PZ 1.04206 62 23 H 1S 0.00000 0.84192 Gross orbital populations: 1 1 1 C 1S 1.13510 2 1PX 1.04144 3 1PY 1.01061 4 1PZ 1.08463 5 2 C 1S 1.13510 6 1PX 1.04139 7 1PY 1.01061 8 1PZ 1.08459 9 3 C 1S 1.10408 10 1PX 0.82481 11 1PY 0.83489 12 1PZ 0.71530 13 4 C 1S 1.14336 14 1PX 1.06551 15 1PY 1.02462 16 1PZ 1.00742 17 5 C 1S 1.14336 18 1PX 1.06550 19 1PY 1.02462 20 1PZ 1.00740 21 6 C 1S 1.10407 22 1PX 0.82481 23 1PY 0.83489 24 1PZ 0.71530 25 7 H 1S 0.82048 26 8 H 1S 0.82049 27 9 H 1S 0.81719 28 10 H 1S 0.81720 29 11 O 1S 1.85484 30 1PX 1.76881 31 1PY 1.29610 32 1PZ 1.55180 33 12 O 1S 1.85484 34 1PX 1.76881 35 1PY 1.29609 36 1PZ 1.55181 37 13 C 1S 1.09712 38 1PX 1.15196 39 1PY 1.00736 40 1PZ 1.06647 41 14 H 1S 0.83579 42 15 H 1S 0.82193 43 16 C 1S 1.13911 44 1PX 0.95161 45 1PY 1.03476 46 1PZ 0.92460 47 17 H 1S 0.84481 48 18 C 1S 1.11770 49 1PX 1.00223 50 1PY 1.00996 51 1PZ 1.04204 52 19 H 1S 0.84192 53 20 C 1S 1.13911 54 1PX 0.95159 55 1PY 1.03476 56 1PZ 0.92459 57 21 H 1S 0.84481 58 22 C 1S 1.11770 59 1PX 1.00226 60 1PY 1.00996 61 1PZ 1.04206 62 23 H 1S 0.84192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271779 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.479082 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.240907 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.240892 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.479072 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 6.471555 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.322912 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835789 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821929 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.050078 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844809 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171937 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841924 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.050038 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844808 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.171973 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.841920 Mulliken charges: 1 1 C -0.271779 2 C -0.271692 3 C 0.520918 4 C -0.240907 5 C -0.240892 6 C 0.520928 7 H 0.179517 8 H 0.179509 9 H 0.182806 10 H 0.182804 11 O -0.471542 12 O -0.471555 13 C -0.322912 14 H 0.164211 15 H 0.178071 16 C -0.050078 17 H 0.155191 18 C -0.171937 19 H 0.158076 20 C -0.050038 21 H 0.155192 22 C -0.171973 23 H 0.158080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092263 2 C -0.092183 3 C 0.520918 4 C -0.058101 5 C -0.058087 6 C 0.520928 11 O -0.471542 12 O -0.471555 13 C 0.019371 16 C 0.105113 18 C -0.013861 20 C 0.105155 22 C -0.013893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8049 Y= -0.0003 Z= 1.0903 Tot= 2.1087 N-N= 4.346457555653D+02 E-N=-7.838178581908D+02 KE=-4.140636518027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178538 -0.973222 2 O -1.177715 -1.014079 3 O -1.147578 -1.121089 4 O -1.076058 -1.040572 5 O -0.976908 -0.987382 6 O -0.928135 -0.924315 7 O -0.927575 -0.954780 8 O -0.888691 -0.850346 9 O -0.805737 -0.790632 10 O -0.781904 -0.736018 11 O -0.737667 -0.752780 12 O -0.701031 -0.720803 13 O -0.660239 -0.653651 14 O -0.631756 -0.569856 15 O -0.624032 -0.542938 16 O -0.617356 -0.582637 17 O -0.604485 -0.568941 18 O -0.558735 -0.552727 19 O -0.547415 -0.420047 20 O -0.542956 -0.474898 21 O -0.527864 -0.446574 22 O -0.509771 -0.470146 23 O -0.507670 -0.429572 24 O -0.502582 -0.484951 25 O -0.500081 -0.478136 26 O -0.493359 -0.485038 27 O -0.480053 -0.474117 28 O -0.444432 -0.466129 29 O -0.420232 -0.388625 30 O -0.395017 -0.263746 31 O -0.377734 -0.302384 32 O -0.362128 -0.392612 33 O -0.349681 -0.389439 34 V -0.060574 -0.289643 35 V -0.012138 -0.306997 36 V -0.005643 -0.297362 37 V 0.024029 -0.227885 38 V 0.046441 -0.257764 39 V 0.070099 -0.242712 40 V 0.090781 -0.245569 41 V 0.108209 -0.239091 42 V 0.114049 -0.226672 43 V 0.118654 -0.206574 44 V 0.129698 -0.226551 45 V 0.135993 -0.179042 46 V 0.140903 -0.129276 47 V 0.151734 -0.187371 48 V 0.160549 -0.069394 49 V 0.166852 -0.242150 50 V 0.170692 -0.197339 51 V 0.181448 -0.266741 52 V 0.182987 -0.265754 53 V 0.192465 -0.262829 54 V 0.192631 -0.132345 55 V 0.199833 -0.261524 56 V 0.201220 -0.272676 57 V 0.202065 -0.268048 58 V 0.205891 -0.266934 59 V 0.209471 -0.273625 60 V 0.210475 -0.261037 61 V 0.212730 -0.256664 62 V 0.213163 -0.217306 Total kinetic energy from orbitals=-4.140636518027D+01 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 0.000004964 0.000039785 -0.000010295 2 6 0.000011555 -0.000035920 -0.000012569 3 6 -0.000004209 0.000002600 0.000003173 4 6 0.000000310 -0.000002410 -0.000000950 5 6 -0.000000170 0.000002240 -0.000001002 6 6 -0.000000089 -0.000005669 0.000004520 7 1 -0.000002352 0.000000841 0.000004455 8 1 -0.000002680 -0.000001506 0.000006934 9 1 -0.000000059 0.000000027 0.000000349 10 1 0.000000213 -0.000000123 0.000000349 11 8 0.000000040 -0.000003967 -0.000000660 12 8 0.000000173 0.000005967 -0.000000667 13 6 0.000000500 0.000001047 -0.000010033 14 1 -0.000001450 -0.000000243 0.000000053 15 1 -0.000000888 0.000000074 -0.000001231 16 6 -0.000024224 0.000003541 0.000002763 17 1 0.000003743 -0.000005691 -0.000004991 18 6 0.000016942 0.000014310 0.000010431 19 1 0.000001289 -0.000000686 0.000000717 20 6 -0.000022025 -0.000005128 0.000001275 21 1 0.000001673 0.000004297 -0.000002740 22 6 0.000015733 -0.000013960 0.000009413 23 1 0.000001012 0.000000572 0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039785 RMS 0.000009320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030749 RMS 0.000003956 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00855 0.00857 0.00862 0.00889 0.01533 Eigenvalues --- 0.01682 0.01701 0.01960 0.01971 0.02220 Eigenvalues --- 0.02316 0.02859 0.03215 0.03650 0.03725 Eigenvalues --- 0.03839 0.04488 0.05277 0.06214 0.06325 Eigenvalues --- 0.06853 0.06941 0.07134 0.07189 0.07726 Eigenvalues --- 0.08058 0.08595 0.10471 0.10961 0.13131 Eigenvalues --- 0.13657 0.15818 0.15909 0.16000 0.16000 Eigenvalues --- 0.16185 0.18989 0.22494 0.24998 0.24998 Eigenvalues --- 0.25603 0.27024 0.30993 0.31163 0.32378 Eigenvalues --- 0.33230 0.33242 0.33862 0.34428 0.34429 Eigenvalues --- 0.34477 0.34477 0.36210 0.36210 0.36422 Eigenvalues --- 0.36422 0.37133 0.37714 0.41995 0.44032 Eigenvalues --- 0.56047 0.97959 0.97961 RFO step: Lambda= 0.00000000D+00 EMin= 8.55248749D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63917 -0.00003 0.00000 -0.00008 -0.00008 2.63909 R2 2.81040 0.00000 0.00000 0.00001 0.00001 2.81041 R3 2.06613 0.00000 0.00000 -0.00001 -0.00001 2.06612 R4 4.04367 0.00001 0.00000 0.00009 0.00009 4.04376 R5 2.81044 0.00000 0.00000 -0.00001 -0.00001 2.81044 R6 2.06614 0.00000 0.00000 -0.00001 -0.00001 2.06613 R7 4.04342 0.00001 0.00000 0.00007 0.00007 4.04349 R8 2.83766 0.00000 0.00000 0.00000 0.00000 2.83765 R9 2.29467 0.00000 0.00000 0.00000 0.00000 2.29466 R10 2.51931 -0.00001 0.00000 -0.00001 -0.00001 2.51930 R11 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R12 2.83767 0.00000 0.00000 0.00000 0.00000 2.83766 R13 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R14 2.29467 -0.00001 0.00000 -0.00001 -0.00001 2.29467 R15 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R16 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 R17 2.87227 0.00000 0.00000 -0.00001 -0.00001 2.87226 R18 2.87226 0.00000 0.00000 -0.00001 -0.00001 2.87224 R19 2.03755 -0.00001 0.00000 -0.00002 -0.00002 2.03753 R20 2.66370 -0.00002 0.00000 -0.00005 -0.00005 2.66365 R21 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 R22 2.66661 0.00001 0.00000 0.00002 0.00002 2.66663 R23 2.03754 0.00000 0.00000 -0.00001 -0.00001 2.03753 R24 2.66368 -0.00002 0.00000 -0.00004 -0.00004 2.66363 R25 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 A1 2.11273 0.00000 0.00000 0.00000 0.00000 2.11273 A2 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A3 1.78706 0.00000 0.00000 0.00001 0.00001 1.78707 A4 1.99843 0.00000 0.00000 0.00001 0.00001 1.99844 A5 1.67223 0.00000 0.00000 -0.00001 -0.00001 1.67222 A6 1.61072 0.00000 0.00000 -0.00004 -0.00004 1.61068 A7 2.11269 0.00000 0.00000 0.00001 0.00001 2.11271 A8 2.09596 0.00000 0.00000 0.00001 0.00001 2.09597 A9 1.78712 0.00000 0.00000 0.00000 0.00000 1.78712 A10 1.99841 0.00000 0.00000 0.00001 0.00001 1.99842 A11 1.67227 0.00000 0.00000 -0.00002 -0.00002 1.67225 A12 1.61077 0.00000 0.00000 -0.00005 -0.00005 1.61072 A13 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 A14 2.14154 0.00000 0.00000 0.00000 0.00000 2.14154 A15 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A16 2.13169 0.00000 0.00000 -0.00001 -0.00001 2.13169 A17 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A18 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A19 2.13169 0.00000 0.00000 -0.00001 -0.00001 2.13168 A20 2.14996 0.00000 0.00000 0.00000 0.00000 2.14997 A21 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A22 2.03855 0.00000 0.00000 0.00000 0.00000 2.03855 A23 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A24 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A25 1.84085 0.00000 0.00000 0.00000 0.00000 1.84085 A26 2.02244 0.00000 0.00000 0.00000 0.00000 2.02245 A27 2.02245 0.00000 0.00000 0.00000 0.00000 2.02245 A28 1.92337 0.00000 0.00000 -0.00001 -0.00001 1.92336 A29 1.92338 0.00000 0.00000 -0.00001 -0.00001 1.92336 A30 1.73139 0.00000 0.00000 0.00002 0.00002 1.73141 A31 1.60925 0.00000 0.00000 0.00000 0.00000 1.60925 A32 1.76470 0.00000 0.00000 -0.00005 -0.00005 1.76465 A33 1.66240 0.00000 0.00000 -0.00002 -0.00002 1.66238 A34 2.14059 0.00000 0.00000 0.00001 0.00001 2.14061 A35 1.87021 0.00000 0.00000 -0.00001 -0.00001 1.87020 A36 2.20510 0.00000 0.00000 0.00002 0.00002 2.20512 A37 2.19226 0.00000 0.00000 -0.00001 -0.00001 2.19226 A38 1.89719 0.00000 0.00000 0.00001 0.00001 1.89720 A39 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A40 1.60920 0.00000 0.00000 -0.00002 -0.00002 1.60918 A41 1.76463 0.00000 0.00000 -0.00002 -0.00002 1.76461 A42 1.66236 0.00000 0.00000 -0.00002 -0.00002 1.66234 A43 2.14061 0.00000 0.00000 0.00001 0.00001 2.14063 A44 1.87022 0.00000 0.00000 -0.00001 -0.00001 1.87021 A45 2.20513 0.00000 0.00000 0.00002 0.00002 2.20515 A46 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A47 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A48 2.19226 0.00000 0.00000 0.00000 0.00000 2.19226 D1 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D2 2.70998 0.00000 0.00000 0.00006 0.00006 2.71004 D3 -1.82688 0.00000 0.00000 0.00001 0.00001 -1.82687 D4 -2.71003 0.00000 0.00000 -0.00006 -0.00006 -2.71008 D5 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00010 D6 1.74621 0.00000 0.00000 -0.00003 -0.00003 1.74618 D7 1.82694 0.00000 0.00000 -0.00002 -0.00002 1.82692 D8 -1.74634 0.00000 0.00000 0.00006 0.00006 -1.74628 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 -0.02240 0.00000 0.00000 -0.00003 -0.00003 -0.02243 D11 3.13034 0.00000 0.00000 0.00002 0.00002 3.13036 D12 2.71021 0.00000 0.00000 0.00001 0.00001 2.71022 D13 -0.42025 0.00000 0.00000 0.00006 0.00006 -0.42019 D14 -1.91158 0.00000 0.00000 -0.00004 -0.00004 -1.91162 D15 1.24115 0.00000 0.00000 0.00001 0.00001 1.24116 D16 -0.66203 0.00000 0.00000 0.00001 0.00001 -0.66203 D17 -2.82447 0.00000 0.00000 0.00000 0.00000 -2.82447 D18 1.21341 0.00000 0.00000 -0.00001 -0.00001 1.21340 D19 1.49494 0.00000 0.00000 0.00001 0.00001 1.49495 D20 -0.66750 0.00000 0.00000 0.00000 0.00000 -0.66749 D21 -2.91280 0.00000 0.00000 -0.00001 -0.00001 -2.91281 D22 -2.78262 0.00000 0.00000 0.00001 0.00001 -2.78261 D23 1.33813 0.00000 0.00000 0.00001 0.00001 1.33814 D24 -0.90717 0.00000 0.00000 0.00000 0.00000 -0.90717 D25 0.02230 0.00000 0.00000 0.00005 0.00005 0.02235 D26 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13044 D27 -2.71013 0.00000 0.00000 -0.00002 -0.00002 -2.71016 D28 0.42032 0.00000 0.00000 -0.00007 -0.00007 0.42024 D29 1.91158 0.00000 0.00000 0.00004 0.00004 1.91162 D30 -1.24116 0.00000 0.00000 -0.00001 -0.00001 -1.24117 D31 0.66206 0.00000 0.00000 -0.00001 -0.00001 0.66204 D32 2.82449 0.00000 0.00000 -0.00001 -0.00001 2.82449 D33 -1.21338 0.00000 0.00000 0.00000 0.00000 -1.21338 D34 -1.49491 0.00000 0.00000 -0.00002 -0.00002 -1.49493 D35 0.66752 0.00000 0.00000 -0.00001 -0.00001 0.66751 D36 2.91283 0.00000 0.00000 -0.00001 -0.00001 2.91283 D37 2.78265 0.00000 0.00000 -0.00002 -0.00002 2.78263 D38 -1.33809 0.00000 0.00000 -0.00001 -0.00001 -1.33811 D39 0.90722 0.00000 0.00000 -0.00001 -0.00001 0.90721 D40 -0.02259 0.00000 0.00000 -0.00004 -0.00004 -0.02264 D41 3.11380 0.00000 0.00000 -0.00003 -0.00003 3.11377 D42 3.12988 0.00000 0.00000 0.00001 0.00001 3.12989 D43 -0.01691 0.00000 0.00000 0.00002 0.00002 -0.01689 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13595 0.00000 0.00000 0.00001 0.00001 3.13597 D46 -3.13595 0.00000 0.00000 -0.00002 -0.00002 -3.13597 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.02263 0.00000 0.00000 0.00004 0.00004 0.02266 D49 -3.12985 0.00000 0.00000 -0.00001 -0.00001 -3.12986 D50 -3.11377 0.00000 0.00000 0.00003 0.00003 -3.11375 D51 0.01694 0.00000 0.00000 -0.00003 -0.00003 0.01691 D52 0.99254 0.00000 0.00000 0.00002 0.00002 0.99256 D53 -0.83472 0.00000 0.00000 0.00008 0.00008 -0.83464 D54 2.67123 0.00000 0.00000 0.00000 0.00000 2.67123 D55 3.08053 0.00000 0.00000 0.00001 0.00001 3.08054 D56 1.25327 0.00000 0.00000 0.00007 0.00007 1.25334 D57 -1.52396 0.00000 0.00000 -0.00001 -0.00001 -1.52398 D58 -1.18475 0.00000 0.00000 0.00000 0.00000 -1.18475 D59 -3.01201 0.00000 0.00000 0.00006 0.00006 -3.01195 D60 0.49393 0.00000 0.00000 -0.00002 -0.00002 0.49392 D61 -0.99259 0.00000 0.00000 -0.00003 -0.00003 -0.99262 D62 0.83456 0.00000 0.00000 -0.00006 -0.00006 0.83450 D63 -2.67122 0.00000 0.00000 0.00000 0.00000 -2.67122 D64 -3.08059 0.00000 0.00000 -0.00002 -0.00002 -3.08060 D65 -1.25344 0.00000 0.00000 -0.00005 -0.00005 -1.25349 D66 1.52397 0.00000 0.00000 0.00001 0.00001 1.52398 D67 1.18470 0.00000 0.00000 -0.00001 -0.00001 1.18469 D68 3.01185 0.00000 0.00000 -0.00004 -0.00004 3.01181 D69 -0.49393 0.00000 0.00000 0.00002 0.00002 -0.49391 D70 -1.73745 0.00000 0.00000 0.00002 0.00002 -1.73743 D71 1.30923 0.00000 0.00000 0.00000 0.00000 1.30924 D72 2.90612 0.00000 0.00000 0.00003 0.00003 2.90616 D73 -0.33038 0.00000 0.00000 0.00002 0.00002 -0.33036 D74 0.14624 0.00000 0.00000 -0.00005 -0.00005 0.14619 D75 -3.09026 0.00000 0.00000 -0.00006 -0.00006 -3.09033 D76 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D77 -3.04686 0.00000 0.00000 0.00001 0.00001 -3.04685 D78 3.04689 0.00000 0.00000 -0.00002 -0.00002 3.04687 D79 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D80 -1.30919 0.00000 0.00000 0.00001 0.00001 -1.30918 D81 1.73749 0.00000 0.00000 0.00000 0.00000 1.73749 D82 0.33035 0.00000 0.00000 -0.00001 -0.00001 0.33034 D83 -2.90615 0.00000 0.00000 -0.00003 -0.00003 -2.90617 D84 3.09041 0.00000 0.00000 0.00004 0.00004 3.09046 D85 -0.14609 0.00000 0.00000 0.00003 0.00003 -0.14606 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-4.550211D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4872 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,20) 2.1398 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4872 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1397 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5016 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2143 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3332 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0929 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5016 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0929 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2143 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0984 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1121 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5199 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5199 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0782 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0765 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4111 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0782 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4096 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0765 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.0503 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0903 -DE/DX = 0.0 ! ! A3 A(2,1,20) 102.3908 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.5016 -DE/DX = 0.0 ! ! A5 A(6,1,20) 95.8118 -DE/DX = 0.0 ! ! A6 A(7,1,20) 92.2873 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0485 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.0896 -DE/DX = 0.0 ! ! A9 A(1,2,16) 102.3943 -DE/DX = 0.0 ! ! A10 A(3,2,8) 114.5003 -DE/DX = 0.0 ! ! A11 A(3,2,16) 95.814 -DE/DX = 0.0 ! ! A12 A(8,2,16) 92.2905 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8008 -DE/DX = 0.0 ! ! A14 A(2,3,11) 122.7011 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.495 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.1371 -DE/DX = 0.0 ! ! A17 A(3,4,9) 114.6786 -DE/DX = 0.0 ! ! A18 A(5,4,9) 123.1836 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.137 -DE/DX = 0.0 ! ! A20 A(4,5,10) 123.1837 -DE/DX = 0.0 ! ! A21 A(6,5,10) 114.6786 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.8006 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.7019 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.4944 -DE/DX = 0.0 ! ! A25 A(14,13,15) 105.4732 -DE/DX = 0.0 ! ! A26 A(14,13,16) 115.8775 -DE/DX = 0.0 ! ! A27 A(14,13,20) 115.8777 -DE/DX = 0.0 ! ! A28 A(15,13,16) 110.2012 -DE/DX = 0.0 ! ! A29 A(15,13,20) 110.2014 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.2013 -DE/DX = 0.0 ! ! A31 A(2,16,13) 92.2033 -DE/DX = 0.0 ! ! A32 A(2,16,17) 101.1098 -DE/DX = 0.0 ! ! A33 A(2,16,18) 95.2485 -DE/DX = 0.0 ! ! A34 A(13,16,17) 122.647 -DE/DX = 0.0 ! ! A35 A(13,16,18) 107.1549 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.3429 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.6073 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.701 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4476 -DE/DX = 0.0 ! ! A40 A(1,20,13) 92.2003 -DE/DX = 0.0 ! ! A41 A(1,20,21) 101.1058 -DE/DX = 0.0 ! ! A42 A(1,20,22) 95.2462 -DE/DX = 0.0 ! ! A43 A(13,20,21) 122.6481 -DE/DX = 0.0 ! ! A44 A(13,20,22) 107.1558 -DE/DX = 0.0 ! ! A45 A(21,20,22) 126.3445 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.7009 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4475 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.6075 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0038 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 155.2703 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -104.6726 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -155.2731 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0066 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 100.0505 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 104.6757 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -100.0578 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -1.2832 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.355 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 155.2834 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -24.0784 -DE/DX = 0.0 ! ! D14 D(20,1,6,5) -109.5257 -DE/DX = 0.0 ! ! D15 D(20,1,6,12) 71.1125 -DE/DX = 0.0 ! ! D16 D(2,1,20,13) -37.9318 -DE/DX = 0.0 ! ! D17 D(2,1,20,21) -161.8302 -DE/DX = 0.0 ! ! D18 D(2,1,20,22) 69.5233 -DE/DX = 0.0 ! ! D19 D(6,1,20,13) 85.6537 -DE/DX = 0.0 ! ! D20 D(6,1,20,21) -38.2447 -DE/DX = 0.0 ! ! D21 D(6,1,20,22) -166.8912 -DE/DX = 0.0 ! ! D22 D(7,1,20,13) -159.4322 -DE/DX = 0.0 ! ! D23 D(7,1,20,21) 76.6694 -DE/DX = 0.0 ! ! D24 D(7,1,20,22) -51.9771 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 1.2777 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) -179.3607 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -155.2793 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) 24.0824 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 109.5253 -DE/DX = 0.0 ! ! D30 D(16,2,3,11) -71.113 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) 37.933 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 161.8316 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) -69.5217 -DE/DX = 0.0 ! ! D34 D(3,2,16,13) -85.6523 -DE/DX = 0.0 ! ! D35 D(3,2,16,17) 38.2463 -DE/DX = 0.0 ! ! D36 D(3,2,16,18) 166.893 -DE/DX = 0.0 ! ! D37 D(8,2,16,13) 159.4343 -DE/DX = 0.0 ! ! D38 D(8,2,16,17) -76.6671 -DE/DX = 0.0 ! ! D39 D(8,2,16,18) 51.9796 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -1.2946 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 178.4077 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) 179.3288 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) -0.9689 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) 179.677 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) -179.6768 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) 0.0002 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 1.2963 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -179.3269 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) -178.4062 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) 0.9706 -DE/DX = 0.0 ! ! D52 D(14,13,16,2) 56.8684 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -47.8259 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 153.0502 -DE/DX = 0.0 ! ! D55 D(15,13,16,2) 176.5015 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 71.8072 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -87.3167 -DE/DX = 0.0 ! ! D58 D(20,13,16,2) -67.8814 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -172.5757 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 28.3004 -DE/DX = 0.0 ! ! D61 D(14,13,20,1) -56.8712 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 47.8167 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -153.0496 -DE/DX = 0.0 ! ! D64 D(15,13,20,1) -176.5046 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -71.8167 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 87.317 -DE/DX = 0.0 ! ! D67 D(16,13,20,1) 67.8785 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 172.5663 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -28.3 -DE/DX = 0.0 ! ! D70 D(2,16,18,19) -99.5485 -DE/DX = 0.0 ! ! D71 D(2,16,18,22) 75.0135 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 166.5086 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -18.9293 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 8.379 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -177.059 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.001 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -174.572 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 174.5739 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0009 -DE/DX = 0.0 ! ! D80 D(1,20,22,18) -75.0112 -DE/DX = 0.0 ! ! D81 D(1,20,22,23) 99.551 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 18.9279 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -166.5099 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 177.0677 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) -8.3701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569659 -0.139319 0.000000 2 6 0 -2.569646 1.257270 0.000037 3 6 0 -1.488494 2.024297 0.674286 4 6 0 -0.394063 1.225469 1.321563 5 6 0 -0.394110 -0.107691 1.321551 6 6 0 -1.488602 -0.906430 0.674257 7 1 0 -3.089378 -0.687458 -0.790470 8 1 0 -3.089271 1.805453 -0.790474 9 1 0 0.395879 1.823622 1.782748 10 1 0 0.395787 -0.705909 1.782727 11 8 0 -1.464773 3.238021 0.702541 12 8 0 -1.464976 -2.120159 0.702524 13 6 0 -3.675849 0.558999 2.329688 14 1 0 -2.628605 0.558956 2.660912 15 1 0 -4.281943 0.559057 3.262122 16 6 0 -4.088679 1.716503 1.435272 17 1 0 -3.852764 2.742929 1.666272 18 6 0 -5.159908 1.264581 0.638330 19 1 0 -5.810814 1.888911 0.050662 20 6 0 -4.088797 -0.598500 1.435337 21 1 0 -3.852872 -1.624929 1.666295 22 6 0 -5.159967 -0.146528 0.638361 23 1 0 -5.810917 -0.770828 0.050710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396589 0.000000 3 C 2.510939 1.487223 0.000000 4 C 2.888320 2.545703 1.501623 0.000000 5 C 2.545685 2.888334 2.482338 1.333160 0.000000 6 C 1.487201 2.510941 2.930727 2.482340 1.501628 7 H 1.093347 2.162635 3.473033 3.922333 3.472928 8 H 2.162634 1.093354 2.180803 3.472928 3.922329 9 H 3.978158 3.506159 2.195409 1.092926 2.136997 10 H 3.506139 3.978171 3.497596 2.136997 1.092925 11 O 3.622259 2.374370 1.214285 2.362197 3.566971 12 O 2.374361 3.622266 4.144619 3.566972 2.362197 13 C 2.671844 2.671805 3.109980 3.497230 3.497231 14 H 2.751639 2.751613 2.719147 2.689103 2.689103 15 H 3.749811 3.749755 4.080096 4.396076 4.396091 16 C 2.794907 2.139686 2.726683 3.728838 4.121948 17 H 3.567937 2.574862 2.662751 3.792640 4.495237 18 C 3.014596 2.667757 3.749366 4.814729 5.006271 19 H 3.823790 3.302530 4.369175 5.603261 5.911198 20 C 2.139818 2.794958 3.770920 4.121998 3.728881 21 H 2.574920 3.567934 4.459957 4.495216 3.792610 22 C 2.667818 3.014609 4.265382 5.006294 4.814733 23 H 3.302594 3.823818 5.185066 5.911225 5.603266 6 7 8 9 10 6 C 0.000000 7 H 2.180793 0.000000 8 H 3.473023 2.492911 0.000000 9 H 3.497600 5.007394 4.332213 0.000000 10 H 2.195413 4.332212 5.007388 2.529531 0.000000 11 O 4.144616 4.503089 2.630654 2.574762 4.492557 12 O 1.214288 2.630655 4.503089 4.492558 2.574758 13 C 3.109981 3.410717 3.410738 4.298533 4.298532 14 H 2.719147 3.698364 3.698383 3.393826 3.393824 15 H 4.080129 4.404488 4.404487 5.066526 5.066548 16 C 3.770852 3.425136 2.441449 4.499275 5.108742 17 H 4.459953 4.287878 2.738135 4.348524 5.473411 18 C 4.265333 3.184183 2.573239 5.699911 6.004850 19 H 5.185009 3.840754 2.849784 6.444177 6.946584 20 C 2.726734 2.441510 3.425241 5.108785 4.499301 21 H 2.662734 2.738151 4.287927 5.473386 4.348478 22 C 3.749355 2.573228 3.184271 6.004876 5.699902 23 H 4.369165 2.849791 3.840856 6.946614 6.444166 11 12 13 14 15 11 O 0.000000 12 O 5.358180 0.000000 13 C 3.835834 3.835819 0.000000 14 H 3.516690 3.516671 1.098376 0.000000 15 H 4.654541 4.654572 1.112108 1.759256 0.000000 16 C 3.120384 4.705392 1.519942 2.230230 2.171270 17 H 2.622288 5.502724 2.289316 2.693996 2.738655 18 C 4.189584 5.011298 2.358171 3.316058 2.855323 19 H 4.597077 5.948435 3.394216 4.325348 3.797293 20 C 4.705463 3.120400 1.519932 2.230224 2.171264 21 H 5.502738 2.622242 2.289316 2.693965 2.738715 22 C 5.011362 4.189546 2.358169 3.316054 2.855328 23 H 5.948506 4.597038 3.394215 4.325343 3.797305 16 17 18 19 20 16 C 0.000000 17 H 1.078224 0.000000 18 C 1.409568 2.225040 0.000000 19 H 2.216443 2.678339 1.076485 0.000000 20 C 2.315003 3.357706 2.292067 3.327143 0.000000 21 H 3.357699 4.367858 3.333815 4.334845 1.078220 22 C 2.292075 3.333818 1.411109 2.216304 1.409558 23 H 3.327151 4.334846 2.216303 2.659739 2.216435 21 22 23 21 H 0.000000 22 C 2.225043 0.000000 23 H 2.678347 1.076485 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 -0.055662 0.698282 -0.928197 2 6 0 -0.055675 -0.698307 -0.928160 3 6 0 -1.136827 -1.465334 -0.253911 4 6 0 -2.231258 -0.666506 0.393366 5 6 0 -2.231211 0.666654 0.393354 6 6 0 -1.136719 1.465393 -0.253940 7 1 0 0.464057 1.246421 -1.718667 8 1 0 0.463950 -1.246490 -1.718671 9 1 0 -3.021200 -1.264658 0.854551 10 1 0 -3.021108 1.264873 0.854530 11 8 0 -1.160548 -2.679058 -0.225656 12 8 0 -1.160345 2.679122 -0.225673 13 6 0 1.050528 -0.000036 1.401491 14 1 0 0.003284 0.000007 1.732715 15 1 0 1.656622 -0.000094 2.333925 16 6 0 1.463358 -1.157540 0.507075 17 1 0 1.227443 -2.183966 0.738075 18 6 0 2.534587 -0.705618 -0.289867 19 1 0 3.185493 -1.329948 -0.877535 20 6 0 1.463476 1.157463 0.507140 21 1 0 1.227551 2.183892 0.738098 22 6 0 2.534646 0.705491 -0.289836 23 1 0 3.185596 1.329791 -0.877487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358719 0.9441189 0.6128340 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RPM6|ZDO|C11H10O2|EFR114|03-Nov-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-2.56965942,-0.13931888,0.|C,-2. 56964642,1.25727012,0.000037|C,-1.48849442,2.02429712,0.674286|C,-0.39 406342,1.22546912,1.321563|C,-0.39411042,-0.10769088,1.321551|C,-1.488 60242,-0.90642988,0.674257|H,-3.08937842,-0.68745788,-0.79047|H,-3.089 27142,1.80545312,-0.790474|H,0.39587858,1.82362212,1.782748|H,0.395786 58,-0.70590888,1.782727|O,-1.46477342,3.23802112,0.702541|O,-1.4649764 2,-2.12015888,0.702524|C,-3.67584942,0.55899912,2.329688|H,-2.62860542 ,0.55895612,2.660912|H,-4.28194342,0.55905712,3.262122|C,-4.08867942,1 .71650312,1.435272|H,-3.85276442,2.74292912,1.666272|C,-5.15990842,1.2 6458112,0.63833|H,-5.81081442,1.88891112,0.050662|C,-4.08879742,-0.598 49988,1.435337|H,-3.85287242,-1.62492888,1.666295|C,-5.15996742,-0.146 52788,0.638361|H,-5.81091742,-0.77082788,0.05071||Version=EM64W-G09Rev D.01|State=1-A|HF=0.0485272|RMSD=5.099e-009|RMSF=9.320e-006|Dipole=-0. 7101187,0.0001056,0.4289376|PG=C01 [X(C11H10O2)]||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 23:23:50 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\moexo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.56965942,-0.13931888,0. C,0,-2.56964642,1.25727012,0.000037 C,0,-1.48849442,2.02429712,0.674286 C,0,-0.39406342,1.22546912,1.321563 C,0,-0.39411042,-0.10769088,1.321551 C,0,-1.48860242,-0.90642988,0.674257 H,0,-3.08937842,-0.68745788,-0.79047 H,0,-3.08927142,1.80545312,-0.790474 H,0,0.39587858,1.82362212,1.782748 H,0,0.39578658,-0.70590888,1.782727 O,0,-1.46477342,3.23802112,0.702541 O,0,-1.46497642,-2.12015888,0.702524 C,0,-3.67584942,0.55899912,2.329688 H,0,-2.62860542,0.55895612,2.660912 H,0,-4.28194342,0.55905712,3.262122 C,0,-4.08867942,1.71650312,1.435272 H,0,-3.85276442,2.74292912,1.666272 C,0,-5.15990842,1.26458112,0.63833 H,0,-5.81081442,1.88891112,0.050662 C,0,-4.08879742,-0.59849988,1.435337 H,0,-3.85287242,-1.62492888,1.666295 C,0,-5.15996742,-0.14652788,0.638361 H,0,-5.81091742,-0.77082788,0.05071 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4872 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.1398 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4872 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0934 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.1397 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5016 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.2143 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3332 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5016 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.2143 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0984 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1121 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5199 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5199 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0782 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0765 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.4111 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0782 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0765 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.0503 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0903 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 102.3908 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.5016 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 95.8118 calculate D2E/DX2 analytically ! ! A6 A(7,1,20) 92.2873 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0485 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.0896 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 102.3943 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 114.5003 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 95.814 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 92.2905 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.8008 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 122.7011 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.495 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.1371 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 114.6786 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 123.1836 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.137 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 123.1837 calculate D2E/DX2 analytically ! ! A21 A(6,5,10) 114.6786 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.8006 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.7019 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.4944 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 105.4732 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 115.8775 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 115.8777 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 110.2012 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 110.2014 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.2013 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 92.2033 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 101.1098 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 95.2485 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 122.647 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 107.1549 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 126.3429 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.6073 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.701 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4476 calculate D2E/DX2 analytically ! ! A40 A(1,20,13) 92.2003 calculate D2E/DX2 analytically ! ! A41 A(1,20,21) 101.1058 calculate D2E/DX2 analytically ! ! A42 A(1,20,22) 95.2462 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 122.6481 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 107.1558 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 126.3445 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.7009 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4475 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.6075 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0038 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 155.2703 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -104.6726 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -155.2731 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0066 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 100.0505 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 104.6757 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,8) -100.0578 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) -0.0007 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -1.2832 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.355 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 155.2834 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -24.0784 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,5) -109.5257 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,12) 71.1125 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,13) -37.9318 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,21) -161.8302 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,22) 69.5233 calculate D2E/DX2 analytically ! ! D19 D(6,1,20,13) 85.6537 calculate D2E/DX2 analytically ! ! D20 D(6,1,20,21) -38.2447 calculate D2E/DX2 analytically ! ! D21 D(6,1,20,22) -166.8912 calculate D2E/DX2 analytically ! ! D22 D(7,1,20,13) -159.4322 calculate D2E/DX2 analytically ! ! D23 D(7,1,20,21) 76.6694 calculate D2E/DX2 analytically ! ! D24 D(7,1,20,22) -51.9771 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 1.2777 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,11) -179.3607 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -155.2793 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,11) 24.0824 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 109.5253 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,11) -71.113 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,13) 37.933 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,17) 161.8316 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,18) -69.5217 calculate D2E/DX2 analytically ! ! D34 D(3,2,16,13) -85.6523 calculate D2E/DX2 analytically ! ! D35 D(3,2,16,17) 38.2463 calculate D2E/DX2 analytically ! ! D36 D(3,2,16,18) 166.893 calculate D2E/DX2 analytically ! ! D37 D(8,2,16,13) 159.4343 calculate D2E/DX2 analytically ! ! D38 D(8,2,16,17) -76.6671 calculate D2E/DX2 analytically ! ! D39 D(8,2,16,18) 51.9796 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -1.2946 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) 178.4077 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,5) 179.3288 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,9) -0.9689 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,10) 179.677 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,6) -179.6768 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,10) 0.0002 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) 1.2963 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -179.3269 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,1) -178.4062 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,12) 0.9706 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,2) 56.8684 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -47.8259 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 153.0502 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,2) 176.5015 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 71.8072 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -87.3167 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,2) -67.8814 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) -172.5757 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) 28.3004 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,1) -56.8712 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 47.8167 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -153.0496 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,1) -176.5046 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -71.8167 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 87.317 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,1) 67.8785 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) 172.5663 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) -28.3 calculate D2E/DX2 analytically ! ! D70 D(2,16,18,19) -99.5485 calculate D2E/DX2 analytically ! ! D71 D(2,16,18,22) 75.0135 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) 166.5086 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) -18.9293 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) 8.379 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -177.059 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) 0.001 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) -174.572 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) 174.5739 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.0009 calculate D2E/DX2 analytically ! ! D80 D(1,20,22,18) -75.0112 calculate D2E/DX2 analytically ! ! D81 D(1,20,22,23) 99.551 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) 18.9279 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) -166.5099 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 177.0677 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) -8.3701 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569659 -0.139319 0.000000 2 6 0 -2.569646 1.257270 0.000037 3 6 0 -1.488494 2.024297 0.674286 4 6 0 -0.394063 1.225469 1.321563 5 6 0 -0.394110 -0.107691 1.321551 6 6 0 -1.488602 -0.906430 0.674257 7 1 0 -3.089378 -0.687458 -0.790470 8 1 0 -3.089271 1.805453 -0.790474 9 1 0 0.395879 1.823622 1.782748 10 1 0 0.395787 -0.705909 1.782727 11 8 0 -1.464773 3.238021 0.702541 12 8 0 -1.464976 -2.120159 0.702524 13 6 0 -3.675849 0.558999 2.329688 14 1 0 -2.628605 0.558956 2.660912 15 1 0 -4.281943 0.559057 3.262122 16 6 0 -4.088679 1.716503 1.435272 17 1 0 -3.852764 2.742929 1.666272 18 6 0 -5.159908 1.264581 0.638330 19 1 0 -5.810814 1.888911 0.050662 20 6 0 -4.088797 -0.598500 1.435337 21 1 0 -3.852872 -1.624929 1.666295 22 6 0 -5.159967 -0.146528 0.638361 23 1 0 -5.810917 -0.770828 0.050710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396589 0.000000 3 C 2.510939 1.487223 0.000000 4 C 2.888320 2.545703 1.501623 0.000000 5 C 2.545685 2.888334 2.482338 1.333160 0.000000 6 C 1.487201 2.510941 2.930727 2.482340 1.501628 7 H 1.093347 2.162635 3.473033 3.922333 3.472928 8 H 2.162634 1.093354 2.180803 3.472928 3.922329 9 H 3.978158 3.506159 2.195409 1.092926 2.136997 10 H 3.506139 3.978171 3.497596 2.136997 1.092925 11 O 3.622259 2.374370 1.214285 2.362197 3.566971 12 O 2.374361 3.622266 4.144619 3.566972 2.362197 13 C 2.671844 2.671805 3.109980 3.497230 3.497231 14 H 2.751639 2.751613 2.719147 2.689103 2.689103 15 H 3.749811 3.749755 4.080096 4.396076 4.396091 16 C 2.794907 2.139686 2.726683 3.728838 4.121948 17 H 3.567937 2.574862 2.662751 3.792640 4.495237 18 C 3.014596 2.667757 3.749366 4.814729 5.006271 19 H 3.823790 3.302530 4.369175 5.603261 5.911198 20 C 2.139818 2.794958 3.770920 4.121998 3.728881 21 H 2.574920 3.567934 4.459957 4.495216 3.792610 22 C 2.667818 3.014609 4.265382 5.006294 4.814733 23 H 3.302594 3.823818 5.185066 5.911225 5.603266 6 7 8 9 10 6 C 0.000000 7 H 2.180793 0.000000 8 H 3.473023 2.492911 0.000000 9 H 3.497600 5.007394 4.332213 0.000000 10 H 2.195413 4.332212 5.007388 2.529531 0.000000 11 O 4.144616 4.503089 2.630654 2.574762 4.492557 12 O 1.214288 2.630655 4.503089 4.492558 2.574758 13 C 3.109981 3.410717 3.410738 4.298533 4.298532 14 H 2.719147 3.698364 3.698383 3.393826 3.393824 15 H 4.080129 4.404488 4.404487 5.066526 5.066548 16 C 3.770852 3.425136 2.441449 4.499275 5.108742 17 H 4.459953 4.287878 2.738135 4.348524 5.473411 18 C 4.265333 3.184183 2.573239 5.699911 6.004850 19 H 5.185009 3.840754 2.849784 6.444177 6.946584 20 C 2.726734 2.441510 3.425241 5.108785 4.499301 21 H 2.662734 2.738151 4.287927 5.473386 4.348478 22 C 3.749355 2.573228 3.184271 6.004876 5.699902 23 H 4.369165 2.849791 3.840856 6.946614 6.444166 11 12 13 14 15 11 O 0.000000 12 O 5.358180 0.000000 13 C 3.835834 3.835819 0.000000 14 H 3.516690 3.516671 1.098376 0.000000 15 H 4.654541 4.654572 1.112108 1.759256 0.000000 16 C 3.120384 4.705392 1.519942 2.230230 2.171270 17 H 2.622288 5.502724 2.289316 2.693996 2.738655 18 C 4.189584 5.011298 2.358171 3.316058 2.855323 19 H 4.597077 5.948435 3.394216 4.325348 3.797293 20 C 4.705463 3.120400 1.519932 2.230224 2.171264 21 H 5.502738 2.622242 2.289316 2.693965 2.738715 22 C 5.011362 4.189546 2.358169 3.316054 2.855328 23 H 5.948506 4.597038 3.394215 4.325343 3.797305 16 17 18 19 20 16 C 0.000000 17 H 1.078224 0.000000 18 C 1.409568 2.225040 0.000000 19 H 2.216443 2.678339 1.076485 0.000000 20 C 2.315003 3.357706 2.292067 3.327143 0.000000 21 H 3.357699 4.367858 3.333815 4.334845 1.078220 22 C 2.292075 3.333818 1.411109 2.216304 1.409558 23 H 3.327151 4.334846 2.216303 2.659739 2.216435 21 22 23 21 H 0.000000 22 C 2.225043 0.000000 23 H 2.678347 1.076485 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 -0.055662 0.698282 -0.928197 2 6 0 -0.055675 -0.698307 -0.928160 3 6 0 -1.136827 -1.465334 -0.253911 4 6 0 -2.231258 -0.666506 0.393366 5 6 0 -2.231211 0.666654 0.393354 6 6 0 -1.136719 1.465393 -0.253940 7 1 0 0.464057 1.246421 -1.718667 8 1 0 0.463950 -1.246490 -1.718671 9 1 0 -3.021200 -1.264658 0.854551 10 1 0 -3.021108 1.264873 0.854530 11 8 0 -1.160548 -2.679058 -0.225656 12 8 0 -1.160345 2.679122 -0.225673 13 6 0 1.050528 -0.000036 1.401491 14 1 0 0.003284 0.000007 1.732715 15 1 0 1.656622 -0.000094 2.333925 16 6 0 1.463358 -1.157540 0.507075 17 1 0 1.227443 -2.183966 0.738075 18 6 0 2.534587 -0.705618 -0.289867 19 1 0 3.185493 -1.329948 -0.877535 20 6 0 1.463476 1.157463 0.507140 21 1 0 1.227551 2.183892 0.738098 22 6 0 2.534646 0.705491 -0.289836 23 1 0 3.185596 1.329791 -0.877487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358719 0.9441189 0.6128340 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.105185781562 1.319561964515 -1.754037963042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.105210739064 -1.319608765682 -1.753968043175 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.148292141863 -2.769079429475 -0.479822087803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -4.216466779521 -1.259512975739 0.743354174313 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.216377589091 1.259794315565 0.743331497599 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.148087230800 2.769191970749 -0.479876889861 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.876940947981 2.355394411741 -3.247809779304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.876738049238 -2.355524651888 -3.247817338209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.709240987876 -2.389858110109 1.614867520908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.709066424770 2.390262724509 1.614827836659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 -2.193118675320 -5.062685383743 -0.426427875918 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -2.192733560556 5.062807386905 -0.426460001263 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 1.985210173837 -0.000068118897 2.648434332028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 0.006205819541 0.000013432568 3.274356980667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 3.130561844606 -0.000177892727 4.410479229019 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 2.765345489160 -2.187433792214 0.958233043157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 2.319530461108 -4.127097761828 1.394759779854 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 48 - 51 4.789675051309 -1.333425278746 -0.547769080637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 52 - 52 6.019708954741 -2.513238177553 -1.658300657698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 53 - 56 2.765569125074 2.187287874561 0.958355875356 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 57 - 57 2.319735774587 4.126957645475 1.394803243555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 58 - 61 4.789786940280 1.333184274887 -0.547710499127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 62 - 62 6.019904341293 2.512940117373 -1.658209950843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6457555653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\moexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485271848797E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.83D-01 Max=4.23D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.08D-02 Max=6.48D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.17D-02 Max=1.36D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=4.79D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.03D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.82D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.98D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=2.45D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=2.99D-07 Max=2.68D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=3.26D-08 Max=2.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.50D-09 Max=5.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 107.08 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17854 -1.17771 -1.14758 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92814 -0.92757 -0.88869 -0.80574 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70103 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61736 -0.60449 -0.55874 -0.54741 -0.54296 Alpha occ. eigenvalues -- -0.52786 -0.50977 -0.50767 -0.50258 -0.50008 Alpha occ. eigenvalues -- -0.49336 -0.48005 -0.44443 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34968 Alpha virt. eigenvalues -- -0.06057 -0.01214 -0.00564 0.02403 0.04644 Alpha virt. eigenvalues -- 0.07010 0.09078 0.10821 0.11405 0.11865 Alpha virt. eigenvalues -- 0.12970 0.13599 0.14090 0.15173 0.16055 Alpha virt. eigenvalues -- 0.16685 0.17069 0.18145 0.18299 0.19247 Alpha virt. eigenvalues -- 0.19263 0.19983 0.20122 0.20207 0.20589 Alpha virt. eigenvalues -- 0.20947 0.21048 0.21273 0.21316 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17854 -1.17771 -1.14758 -1.07606 -0.97691 1 1 C 1S -0.07217 0.15564 0.17319 0.24038 0.43534 2 1PX 0.03385 -0.03994 0.04146 -0.10052 -0.01059 3 1PY -0.06912 0.01779 -0.06634 -0.07116 -0.10498 4 1PZ -0.02094 0.04308 0.03384 0.03329 -0.02689 5 2 C 1S 0.07337 0.15506 0.17321 0.24037 0.43535 6 1PX -0.03417 -0.03968 0.04146 -0.10052 -0.01060 7 1PY -0.06926 -0.01725 0.06633 0.07116 0.10497 8 1PZ 0.02127 0.04291 0.03384 0.03329 -0.02690 9 3 C 1S 0.33338 0.35094 -0.03795 0.20196 0.05590 10 1PX -0.00364 0.00558 0.03680 -0.03277 0.17369 11 1PY -0.22956 -0.16860 0.15044 0.23632 0.03759 12 1PZ 0.00580 0.00522 -0.00681 0.01113 -0.11297 13 4 C 1S 0.07283 0.12875 0.04370 0.42104 -0.36954 14 1PX 0.03387 0.05711 0.01435 0.06723 0.05595 15 1PY -0.07213 -0.02126 0.03798 0.13085 -0.11218 16 1PZ -0.01966 -0.03093 -0.00254 -0.04049 -0.03677 17 5 C 1S -0.07183 0.12932 0.04369 0.42103 -0.36954 18 1PX -0.03343 0.05738 0.01434 0.06722 0.05596 19 1PY -0.07195 0.02182 -0.03799 -0.13086 0.11218 20 1PZ 0.01942 -0.03108 -0.00254 -0.04048 -0.03677 21 6 C 1S -0.33062 0.35355 -0.03798 0.20195 0.05590 22 1PX 0.00366 0.00557 0.03679 -0.03279 0.17368 23 1PY -0.22821 0.17039 -0.15047 -0.23632 -0.03760 24 1PZ -0.00576 0.00527 -0.00681 0.01113 -0.11297 25 7 H 1S -0.03506 0.05803 0.06597 0.05626 0.17746 26 8 H 1S 0.03550 0.05776 0.06597 0.05626 0.17748 27 9 H 1S 0.03637 0.04333 0.00413 0.12499 -0.16282 28 10 H 1S -0.03603 0.04361 0.00412 0.12499 -0.16281 29 11 O 1S 0.50200 0.44306 -0.22659 -0.20985 -0.03771 30 1PX 0.00523 0.00740 0.00845 -0.01061 0.05362 31 1PY 0.24502 0.22949 -0.07818 0.00433 0.01004 32 1PZ -0.00530 -0.00455 0.00184 0.00407 -0.03549 33 12 O 1S -0.49849 0.44698 -0.22664 -0.20986 -0.03770 34 1PX -0.00515 0.00743 0.00846 -0.01061 0.05362 35 1PY 0.24321 -0.23140 0.07821 -0.00432 -0.01005 36 1PZ 0.00527 -0.00460 0.00184 0.00407 -0.03548 37 13 C 1S 0.00046 0.12110 0.34286 -0.09448 -0.08522 38 1PX 0.00003 0.00808 0.06258 -0.06229 -0.04360 39 1PY -0.01153 0.00005 0.00000 0.00000 -0.00001 40 1PZ -0.00016 -0.04260 -0.11670 0.02972 -0.01106 41 14 H 1S 0.00021 0.05487 0.11617 0.00801 -0.02388 42 15 H 1S 0.00015 0.04065 0.12417 -0.04564 -0.05310 43 16 C 1S 0.02318 0.12116 0.34039 -0.11991 -0.04895 44 1PX -0.01130 -0.00527 0.04266 -0.06002 -0.06818 45 1PY -0.00679 0.03911 0.13869 -0.04528 -0.03087 46 1PZ -0.00536 -0.00930 -0.01966 0.00132 -0.03360 47 17 H 1S 0.01972 0.04535 0.09226 -0.02951 -0.00246 48 18 C 1S 0.00661 0.09691 0.33527 -0.17119 -0.11976 49 1PX -0.00491 -0.03751 -0.10496 0.02745 -0.01133 50 1PY -0.00465 0.02311 0.08654 -0.04384 -0.03674 51 1PZ 0.00080 0.02185 0.07307 -0.03458 -0.03225 52 19 H 1S 0.00294 0.02463 0.08783 -0.05081 -0.03913 53 20 C 1S -0.02226 0.12134 0.34039 -0.11992 -0.04900 54 1PX 0.01126 -0.00536 0.04265 -0.06002 -0.06818 55 1PY -0.00709 -0.03906 -0.13870 0.04528 0.03088 56 1PZ 0.00529 -0.00935 -0.01966 0.00133 -0.03359 57 21 H 1S -0.01937 0.04551 0.09226 -0.02951 -0.00248 58 22 C 1S -0.00588 0.09696 0.33526 -0.17119 -0.11979 59 1PX 0.00462 -0.03755 -0.10497 0.02746 -0.01132 60 1PY -0.00482 -0.02307 -0.08653 0.04384 0.03672 61 1PZ -0.00063 0.02186 0.07307 -0.03458 -0.03226 62 23 H 1S -0.00276 0.02465 0.08783 -0.05081 -0.03914 6 7 8 9 10 O O O O O Eigenvalues -- -0.92814 -0.92757 -0.88869 -0.80574 -0.78190 1 1 C 1S 0.19893 -0.06031 -0.13903 -0.28454 -0.18014 2 1PX -0.01078 -0.00709 0.09526 0.02671 -0.20150 3 1PY 0.13473 0.01546 -0.09100 -0.19867 0.15232 4 1PZ 0.03763 0.04848 -0.02917 0.01729 0.14846 5 2 C 1S -0.19891 -0.06026 0.13904 0.28456 -0.18010 6 1PX 0.01077 -0.00709 -0.09527 -0.02671 -0.20150 7 1PY 0.13473 -0.01549 -0.09098 -0.19866 -0.15233 8 1PZ -0.03762 0.04850 0.02917 -0.01731 0.14846 9 3 C 1S -0.17058 -0.01380 0.30764 0.02221 0.29645 10 1PX -0.06598 0.01470 -0.04967 0.28179 -0.01671 11 1PY -0.12712 -0.00607 0.18537 0.00036 0.09978 12 1PZ 0.02351 0.02091 0.01340 -0.18168 0.01468 13 4 C 1S -0.07267 -0.03876 0.23881 -0.28386 -0.15255 14 1PX -0.03737 0.01070 0.06729 0.01095 0.22773 15 1PY 0.04986 -0.01206 -0.17282 0.21113 -0.17236 16 1PZ 0.02000 0.01056 -0.04142 -0.00883 -0.13181 17 5 C 1S 0.07263 -0.03878 -0.23882 0.28388 -0.15251 18 1PX 0.03739 0.01069 -0.06729 -0.01096 0.22774 19 1PY 0.04987 0.01204 -0.17281 0.21111 0.17237 20 1PZ -0.02001 0.01056 0.04142 0.00885 -0.13181 21 6 C 1S 0.17059 -0.01385 -0.30763 -0.02225 0.29644 22 1PX 0.06599 0.01469 0.04968 -0.28178 -0.01676 23 1PY -0.12714 0.00610 0.18536 0.00040 -0.09978 24 1PZ -0.02352 0.02092 -0.01340 0.18168 0.01470 25 7 H 1S 0.11237 -0.04904 -0.04546 -0.18050 -0.15674 26 8 H 1S -0.11237 -0.04901 0.04546 0.18052 -0.15672 27 9 H 1S -0.02726 -0.01583 0.11911 -0.19803 -0.14117 28 10 H 1S 0.02724 -0.01584 -0.11911 0.19805 -0.14114 29 11 O 1S 0.19106 -0.00116 -0.27100 -0.00637 -0.24366 30 1PX -0.03026 0.00753 -0.02476 0.13695 -0.00593 31 1PY -0.04331 -0.00449 0.10899 0.00496 0.18156 32 1PZ 0.00716 0.01023 0.00419 -0.09003 0.00416 33 12 O 1S -0.19108 -0.00111 0.27100 0.00639 -0.24365 34 1PX 0.03027 0.00752 0.02477 -0.13694 -0.00597 35 1PY -0.04331 0.00450 0.10898 0.00499 -0.18155 36 1PZ -0.00717 0.01024 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.04204 52 19 H 1S 0.00000 0.84192 53 20 C 1S 0.00000 0.00000 1.13911 54 1PX 0.00000 0.00000 0.00000 0.95159 55 1PY 0.00000 0.00000 0.00000 0.00000 1.03476 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 0.92459 57 21 H 1S 0.00000 0.84481 58 22 C 1S 0.00000 0.00000 1.11770 59 1PX 0.00000 0.00000 0.00000 1.00226 60 1PY 0.00000 0.00000 0.00000 0.00000 1.00996 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PZ 1.04206 62 23 H 1S 0.00000 0.84192 Gross orbital populations: 1 1 1 C 1S 1.13510 2 1PX 1.04144 3 1PY 1.01061 4 1PZ 1.08463 5 2 C 1S 1.13510 6 1PX 1.04139 7 1PY 1.01061 8 1PZ 1.08459 9 3 C 1S 1.10408 10 1PX 0.82481 11 1PY 0.83489 12 1PZ 0.71530 13 4 C 1S 1.14336 14 1PX 1.06551 15 1PY 1.02462 16 1PZ 1.00742 17 5 C 1S 1.14336 18 1PX 1.06550 19 1PY 1.02462 20 1PZ 1.00740 21 6 C 1S 1.10407 22 1PX 0.82481 23 1PY 0.83489 24 1PZ 0.71530 25 7 H 1S 0.82048 26 8 H 1S 0.82049 27 9 H 1S 0.81719 28 10 H 1S 0.81720 29 11 O 1S 1.85484 30 1PX 1.76881 31 1PY 1.29610 32 1PZ 1.55180 33 12 O 1S 1.85484 34 1PX 1.76881 35 1PY 1.29609 36 1PZ 1.55181 37 13 C 1S 1.09712 38 1PX 1.15196 39 1PY 1.00736 40 1PZ 1.06647 41 14 H 1S 0.83579 42 15 H 1S 0.82193 43 16 C 1S 1.13911 44 1PX 0.95161 45 1PY 1.03476 46 1PZ 0.92460 47 17 H 1S 0.84481 48 18 C 1S 1.11770 49 1PX 1.00223 50 1PY 1.00996 51 1PZ 1.04204 52 19 H 1S 0.84192 53 20 C 1S 1.13911 54 1PX 0.95159 55 1PY 1.03476 56 1PZ 0.92459 57 21 H 1S 0.84481 58 22 C 1S 1.11770 59 1PX 1.00226 60 1PY 1.00996 61 1PZ 1.04206 62 23 H 1S 0.84192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271779 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.479082 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.240907 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.240892 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.479072 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820483 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817194 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.817196 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.471542 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471555 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.322912 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835789 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821929 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.050078 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844809 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171937 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841924 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.050038 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844808 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.171973 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.841920 Mulliken charges: 1 1 C -0.271779 2 C -0.271692 3 C 0.520918 4 C -0.240907 5 C -0.240892 6 C 0.520928 7 H 0.179517 8 H 0.179509 9 H 0.182806 10 H 0.182804 11 O -0.471542 12 O -0.471555 13 C -0.322912 14 H 0.164211 15 H 0.178071 16 C -0.050078 17 H 0.155191 18 C -0.171937 19 H 0.158076 20 C -0.050038 21 H 0.155192 22 C -0.171973 23 H 0.158080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092263 2 C -0.092183 3 C 0.520918 4 C -0.058101 5 C -0.058087 6 C 0.520928 11 O -0.471542 12 O -0.471555 13 C 0.019371 16 C 0.105113 18 C -0.013861 20 C 0.105155 22 C -0.013893 APT charges: 1 1 C -0.362353 2 C -0.362026 3 C 1.239596 4 C -0.425993 5 C -0.425957 6 C 1.239702 7 H 0.137924 8 H 0.137901 9 H 0.204547 10 H 0.204543 11 O -0.772356 12 O -0.772383 13 C -0.386483 14 H 0.152679 15 H 0.196727 16 C -0.166781 17 H 0.145311 18 C -0.185745 19 H 0.204112 20 C -0.166596 21 H 0.145289 22 C -0.185825 23 H 0.204111 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.224429 2 C -0.224125 3 C 1.239596 4 C -0.221446 5 C -0.221414 6 C 1.239702 11 O -0.772356 12 O -0.772383 13 C -0.037077 16 C -0.021470 18 C 0.018367 20 C -0.021307 22 C 0.018286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8049 Y= -0.0003 Z= 1.0903 Tot= 2.1087 N-N= 4.346457555653D+02 E-N=-7.838178581985D+02 KE=-4.140636517466D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178538 -0.973222 2 O -1.177715 -1.014079 3 O -1.147578 -1.121089 4 O -1.076058 -1.040572 5 O -0.976908 -0.987382 6 O -0.928135 -0.924315 7 O -0.927575 -0.954780 8 O -0.888691 -0.850346 9 O -0.805737 -0.790632 10 O -0.781904 -0.736018 11 O -0.737667 -0.752780 12 O -0.701031 -0.720803 13 O -0.660239 -0.653651 14 O -0.631756 -0.569856 15 O -0.624032 -0.542938 16 O -0.617356 -0.582637 17 O -0.604485 -0.568941 18 O -0.558735 -0.552727 19 O -0.547415 -0.420047 20 O -0.542956 -0.474898 21 O -0.527864 -0.446574 22 O -0.509771 -0.470146 23 O -0.507670 -0.429572 24 O -0.502582 -0.484951 25 O -0.500081 -0.478136 26 O -0.493359 -0.485038 27 O -0.480053 -0.474117 28 O -0.444432 -0.466129 29 O -0.420232 -0.388625 30 O -0.395017 -0.263746 31 O -0.377734 -0.302384 32 O -0.362128 -0.392612 33 O -0.349681 -0.389439 34 V -0.060574 -0.289643 35 V -0.012138 -0.306997 36 V -0.005643 -0.297362 37 V 0.024029 -0.227885 38 V 0.046441 -0.257764 39 V 0.070099 -0.242712 40 V 0.090781 -0.245569 41 V 0.108209 -0.239091 42 V 0.114049 -0.226672 43 V 0.118654 -0.206574 44 V 0.129698 -0.226551 45 V 0.135993 -0.179042 46 V 0.140903 -0.129276 47 V 0.151734 -0.187371 48 V 0.160549 -0.069394 49 V 0.166852 -0.242150 50 V 0.170692 -0.197339 51 V 0.181448 -0.266741 52 V 0.182987 -0.265754 53 V 0.192465 -0.262830 54 V 0.192631 -0.132345 55 V 0.199833 -0.261524 56 V 0.201220 -0.272676 57 V 0.202065 -0.268048 58 V 0.205891 -0.266934 59 V 0.209471 -0.273625 60 V 0.210475 -0.261037 61 V 0.212730 -0.256664 62 V 0.213163 -0.217306 Total kinetic energy from orbitals=-4.140636517466D+01 Exact polarizability: 117.001 -0.002 145.820 -4.426 0.000 58.427 Approx polarizability: 84.446 -0.001 130.767 -5.957 0.000 44.233 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 --- -815.6422 -1.6493 -0.7467 -0.4576 -0.0150 2.0052 Low frequencies --- 2.8209 58.3637 77.7007 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 49.4544163 39.4778113 89.8143730 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 -- -815.6422 58.3637 77.7006 Red. masses -- 9.6540 6.5242 4.0330 Frc consts -- 3.7840 0.0131 0.0143 IR Inten -- 103.3698 13.0696 1.8980 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.14 0.29 0.02 0.00 0.00 0.00 -0.03 -0.01 2 6 0.28 -0.14 0.29 0.02 0.00 0.00 0.00 -0.03 0.01 3 6 0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 0.06 4 6 0.01 0.00 -0.01 0.17 0.00 0.25 -0.01 0.05 0.02 5 6 0.01 0.00 -0.01 0.17 0.00 0.25 0.01 0.05 -0.02 6 6 0.02 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 -0.06 7 1 -0.18 -0.06 -0.15 0.04 0.00 0.01 0.08 -0.04 0.04 8 1 -0.18 0.06 -0.15 0.04 0.00 0.01 -0.08 -0.04 -0.04 9 1 0.01 0.00 -0.02 0.28 0.00 0.45 -0.02 0.08 0.04 10 1 0.01 0.00 -0.02 0.28 0.00 0.45 0.02 0.08 -0.04 11 8 -0.01 -0.01 0.00 -0.15 0.00 -0.30 -0.01 0.01 0.15 12 8 -0.01 0.01 0.00 -0.15 0.00 -0.30 0.01 0.01 -0.15 13 6 0.00 0.00 0.03 -0.02 0.00 0.04 0.00 -0.21 0.00 14 1 0.02 0.00 0.15 -0.02 0.00 0.04 0.00 -0.28 0.00 15 1 0.11 0.00 -0.07 -0.02 0.00 0.04 0.00 -0.37 0.00 16 6 -0.36 0.05 -0.23 -0.01 0.00 0.04 0.02 -0.05 -0.21 17 1 0.01 0.00 -0.02 -0.01 0.00 0.04 0.11 -0.10 -0.33 18 6 0.07 0.12 -0.06 0.00 0.00 0.06 0.02 0.12 -0.12 19 1 0.09 -0.03 0.12 0.01 0.00 0.07 0.05 0.24 -0.22 20 6 -0.36 -0.05 -0.23 -0.01 0.00 0.04 -0.02 -0.05 0.21 21 1 0.01 0.00 -0.02 -0.01 0.00 0.04 -0.11 -0.10 0.33 22 6 0.07 -0.12 -0.06 0.00 0.00 0.06 -0.02 0.12 0.12 23 1 0.09 0.03 0.12 0.01 0.00 0.07 -0.05 0.24 0.22 4 5 6 A A A Frequencies -- 110.5103 142.2818 158.4148 Red. masses -- 7.7092 5.3796 6.0619 Frc consts -- 0.0555 0.0642 0.0896 IR Inten -- 5.5421 5.0518 0.7565 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.15 0.13 0.04 -0.09 0.00 -0.02 0.00 -0.19 2 6 -0.08 0.15 -0.13 -0.04 -0.09 0.00 -0.02 0.00 -0.19 3 6 0.07 0.10 -0.05 -0.06 -0.03 -0.01 0.09 -0.01 -0.03 4 6 0.02 0.05 -0.04 -0.02 0.03 0.02 0.17 0.00 0.10 5 6 -0.02 0.05 0.04 0.02 0.03 -0.02 0.17 0.00 0.10 6 6 -0.07 0.10 0.05 0.06 -0.03 0.01 0.09 0.01 -0.03 7 1 -0.03 0.20 0.07 -0.04 -0.15 -0.10 -0.04 0.00 -0.19 8 1 0.03 0.20 -0.07 0.04 -0.15 0.10 -0.04 0.00 -0.19 9 1 0.03 0.00 -0.07 -0.03 0.07 0.03 0.23 0.00 0.21 10 1 -0.03 0.00 0.07 0.03 0.07 -0.03 0.23 0.00 0.21 11 8 0.19 0.10 0.11 -0.21 -0.03 -0.07 0.18 -0.01 0.09 12 8 -0.19 0.10 -0.11 0.21 -0.03 0.07 0.18 0.01 0.09 13 6 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 14 1 0.00 -0.36 0.00 0.00 -0.24 0.00 -0.27 0.00 -0.10 15 1 0.00 0.06 0.00 0.00 0.20 0.00 -0.31 0.00 -0.02 16 6 0.23 -0.19 0.15 0.25 -0.01 0.10 -0.19 0.00 -0.03 17 1 0.13 -0.19 0.03 0.32 -0.02 0.07 -0.19 0.00 -0.04 18 6 0.10 -0.13 0.06 0.14 0.14 0.05 -0.12 0.00 0.06 19 1 0.17 -0.09 0.09 0.25 0.23 0.08 -0.07 0.00 0.12 20 6 -0.23 -0.19 -0.15 -0.25 -0.01 -0.10 -0.19 0.00 -0.03 21 1 -0.13 -0.19 -0.03 -0.32 -0.02 -0.07 -0.19 0.00 -0.04 22 6 -0.10 -0.13 -0.06 -0.14 0.14 -0.05 -0.12 0.00 0.06 23 1 -0.17 -0.09 -0.09 -0.25 0.23 -0.08 -0.07 0.00 0.12 7 8 9 A A A Frequencies -- 252.7416 254.4952 398.9727 Red. masses -- 3.8095 3.6352 10.5364 Frc consts -- 0.1434 0.1387 0.9882 IR Inten -- 1.8003 0.0370 40.5514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 -0.02 0.03 -0.03 -0.14 -0.03 0.13 2 6 -0.04 0.00 -0.05 0.02 0.03 0.03 -0.14 0.03 0.13 3 6 -0.05 0.02 0.01 0.08 0.03 0.12 -0.13 0.05 0.12 4 6 -0.04 0.00 0.05 0.15 0.01 0.24 -0.23 -0.02 0.12 5 6 -0.04 0.00 0.05 -0.15 0.01 -0.24 -0.23 0.02 0.12 6 6 -0.05 -0.02 0.01 -0.08 0.03 -0.12 -0.13 -0.05 0.12 7 1 -0.05 0.01 -0.03 0.00 0.01 -0.03 -0.18 0.02 0.13 8 1 -0.05 -0.01 -0.03 0.00 0.01 0.03 -0.18 -0.02 0.13 9 1 -0.01 -0.01 0.08 0.32 0.01 0.52 -0.25 -0.02 0.05 10 1 -0.01 0.01 0.08 -0.32 0.01 -0.52 -0.25 0.02 0.05 11 8 -0.07 0.02 0.06 0.00 0.02 -0.09 0.39 0.03 -0.25 12 8 -0.07 -0.02 0.06 0.00 0.02 0.09 0.39 -0.03 -0.25 13 6 -0.10 0.00 -0.18 0.00 -0.04 0.00 -0.03 0.00 -0.05 14 1 -0.13 0.00 -0.29 0.00 -0.04 0.00 -0.02 0.00 -0.04 15 1 -0.22 0.00 -0.10 0.00 -0.04 0.00 -0.02 0.00 -0.05 16 6 0.03 0.00 -0.12 0.01 -0.04 0.00 -0.01 0.00 -0.05 17 1 0.00 0.00 -0.18 0.02 -0.04 -0.01 -0.03 0.00 -0.09 18 6 0.22 0.00 0.13 0.00 -0.03 0.00 0.04 0.00 0.02 19 1 0.39 0.00 0.32 0.01 -0.03 0.00 0.09 0.00 0.08 20 6 0.03 0.00 -0.12 -0.01 -0.04 0.00 -0.01 0.00 -0.05 21 1 0.00 0.00 -0.18 -0.02 -0.04 0.01 -0.03 0.00 -0.09 22 6 0.22 0.00 0.13 0.00 -0.03 0.00 0.04 0.00 0.02 23 1 0.39 0.00 0.32 -0.01 -0.03 0.00 0.09 0.00 0.08 10 11 12 A A A Frequencies -- 423.1199 435.4667 444.3242 Red. masses -- 7.2738 4.0211 2.4172 Frc consts -- 0.7673 0.4493 0.2812 IR Inten -- 1.3491 4.2158 1.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.15 0.18 0.03 0.21 -0.09 0.00 -0.06 2 6 0.12 0.01 -0.15 -0.18 0.03 -0.21 -0.09 0.00 -0.06 3 6 -0.02 0.28 -0.08 -0.03 -0.04 -0.08 -0.05 -0.06 -0.05 4 6 -0.12 0.02 0.08 0.04 -0.06 0.08 0.02 0.00 -0.02 5 6 -0.12 -0.02 0.08 -0.04 -0.06 -0.08 0.02 0.00 -0.02 6 6 -0.02 -0.28 -0.08 0.03 -0.04 0.08 -0.05 0.06 -0.05 7 1 0.09 0.13 -0.06 0.20 0.11 0.26 -0.06 -0.03 -0.06 8 1 0.09 -0.13 -0.06 -0.20 0.11 -0.26 -0.06 0.03 -0.06 9 1 0.03 -0.13 0.12 0.13 -0.07 0.21 0.05 0.03 0.08 10 1 0.03 0.13 0.12 -0.13 -0.07 -0.21 0.05 -0.03 0.08 11 8 0.00 0.30 0.03 -0.06 -0.04 0.06 0.02 -0.07 0.01 12 8 0.00 -0.30 0.03 0.06 -0.04 -0.06 0.02 0.07 0.01 13 6 0.14 0.00 0.10 0.00 0.07 0.00 0.20 0.00 0.10 14 1 0.22 0.00 0.35 0.00 0.03 0.00 0.32 0.00 0.47 15 1 0.41 0.00 -0.06 0.00 0.15 0.00 0.61 0.00 -0.15 16 6 -0.05 0.01 0.01 0.02 0.04 0.05 -0.07 0.01 -0.03 17 1 -0.11 0.01 -0.03 -0.06 0.06 0.01 -0.15 0.01 -0.10 18 6 -0.02 0.00 0.03 -0.10 0.03 -0.10 0.03 0.00 0.08 19 1 -0.03 0.00 0.02 -0.28 0.03 -0.29 0.09 0.00 0.15 20 6 -0.05 -0.01 0.01 -0.02 0.04 -0.05 -0.07 -0.01 -0.03 21 1 -0.11 -0.01 -0.03 0.06 0.06 -0.01 -0.15 -0.01 -0.10 22 6 -0.02 0.00 0.03 0.10 0.03 0.10 0.03 0.00 0.08 23 1 -0.03 0.00 0.02 0.28 0.03 0.29 0.09 0.00 0.15 13 14 15 A A A Frequencies -- 468.9999 508.7424 563.1739 Red. masses -- 4.9493 2.4645 2.6735 Frc consts -- 0.6414 0.3758 0.4996 IR Inten -- 1.1828 0.8455 0.8357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 0.09 -0.09 -0.02 -0.06 -0.02 -0.01 -0.06 2 6 0.17 0.01 -0.09 0.09 -0.02 0.06 -0.02 0.01 -0.06 3 6 0.18 0.00 -0.12 0.07 0.01 0.02 0.14 0.02 0.20 4 6 0.17 -0.01 -0.08 0.02 0.03 -0.06 0.02 0.00 0.00 5 6 -0.17 -0.01 0.08 -0.02 0.03 0.06 0.02 0.00 0.00 6 6 -0.18 0.00 0.12 -0.07 0.01 -0.02 0.14 -0.02 0.20 7 1 -0.25 0.21 0.17 -0.14 -0.04 -0.11 -0.15 0.01 -0.13 8 1 0.25 0.21 -0.17 0.14 -0.04 0.11 -0.15 -0.01 -0.13 9 1 0.29 -0.22 -0.11 0.00 -0.02 -0.14 -0.27 -0.01 -0.51 10 1 -0.29 -0.22 0.11 0.00 -0.02 0.14 -0.27 0.01 -0.51 11 8 -0.16 0.01 0.11 -0.01 0.02 -0.01 -0.05 0.02 -0.05 12 8 0.16 0.01 -0.11 0.01 0.02 0.01 -0.05 -0.02 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 14 1 0.00 0.05 0.00 0.00 -0.09 0.00 0.08 0.00 0.15 15 1 0.00 -0.09 0.00 0.00 0.20 0.00 0.18 0.00 -0.12 16 6 -0.04 0.00 -0.04 0.07 -0.03 0.08 -0.04 -0.02 -0.03 17 1 -0.04 0.00 -0.02 0.14 -0.02 0.15 -0.08 -0.01 -0.06 18 6 0.04 -0.01 0.06 -0.10 -0.02 -0.14 -0.02 -0.01 0.03 19 1 0.13 -0.03 0.17 -0.35 0.01 -0.44 0.03 0.01 0.07 20 6 0.04 0.00 0.04 -0.07 -0.03 -0.08 -0.04 0.02 -0.03 21 1 0.04 0.00 0.02 -0.14 -0.02 -0.15 -0.08 0.01 -0.06 22 6 -0.04 -0.01 -0.06 0.10 -0.02 0.14 -0.02 0.01 0.03 23 1 -0.13 -0.03 -0.17 0.35 0.01 0.44 0.03 -0.01 0.07 16 17 18 A A A Frequencies -- 598.3550 718.4320 727.2841 Red. masses -- 6.8793 4.4121 4.3689 Frc consts -- 1.4511 1.3417 1.3615 IR Inten -- 0.0703 0.3331 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.29 -0.16 -0.04 0.01 -0.08 0.11 0.06 0.07 2 6 -0.05 0.29 0.16 -0.04 -0.01 -0.08 -0.11 0.06 -0.07 3 6 0.05 0.02 0.10 0.00 -0.01 0.02 0.16 -0.07 0.23 4 6 -0.13 -0.29 0.03 -0.01 0.00 0.02 0.05 0.11 -0.10 5 6 0.13 -0.29 -0.03 -0.01 0.00 0.02 -0.05 0.11 0.10 6 6 -0.05 0.02 -0.10 0.00 0.01 0.02 -0.16 -0.07 -0.23 7 1 0.02 0.27 -0.17 -0.18 0.00 -0.18 0.27 0.09 0.19 8 1 -0.02 0.27 0.17 -0.18 0.00 -0.18 -0.27 0.09 -0.19 9 1 -0.17 -0.32 -0.09 -0.08 0.00 -0.11 -0.15 0.11 -0.43 10 1 0.17 -0.32 0.09 -0.08 0.00 -0.11 0.15 0.11 0.43 11 8 -0.15 0.03 0.06 0.00 -0.01 -0.01 -0.03 -0.10 -0.06 12 8 0.15 0.03 -0.06 0.00 0.01 -0.01 0.03 -0.10 0.06 13 6 0.00 -0.03 0.00 -0.09 0.00 0.30 0.00 0.00 0.00 14 1 0.00 -0.06 0.00 -0.17 0.00 0.08 0.00 0.06 0.00 15 1 0.00 0.02 0.00 -0.34 0.00 0.43 0.00 -0.04 0.00 16 6 0.02 -0.01 0.01 0.01 0.27 0.01 -0.01 0.01 -0.01 17 1 -0.01 -0.01 -0.05 0.07 0.23 -0.06 -0.03 0.01 -0.05 18 6 0.01 -0.02 -0.01 0.13 0.04 -0.09 0.00 0.00 0.02 19 1 0.00 -0.01 -0.03 -0.03 -0.16 -0.04 0.03 -0.01 0.07 20 6 -0.02 -0.01 -0.01 0.01 -0.27 0.01 0.01 0.01 0.01 21 1 0.01 -0.01 0.05 0.07 -0.23 -0.06 0.03 0.01 0.05 22 6 -0.01 -0.02 0.01 0.13 -0.04 -0.09 0.00 0.00 -0.02 23 1 0.00 -0.01 0.03 -0.03 0.16 -0.04 -0.03 -0.01 -0.07 19 20 21 A A A Frequencies -- 750.0095 765.6233 843.6343 Red. masses -- 6.2617 5.4603 1.1548 Frc consts -- 2.0753 1.8858 0.4843 IR Inten -- 0.3751 2.8004 106.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.03 0.20 -0.18 0.00 0.01 -0.02 2 6 -0.01 0.02 0.03 -0.03 0.20 0.18 0.00 -0.01 -0.02 3 6 -0.01 -0.03 -0.02 -0.08 -0.14 -0.14 0.00 0.00 -0.01 4 6 0.01 0.03 0.00 0.10 0.16 -0.03 -0.01 0.00 0.01 5 6 -0.01 0.03 0.00 -0.10 0.16 0.03 -0.01 0.00 0.01 6 6 0.01 -0.03 0.02 0.08 -0.14 0.14 0.00 0.00 -0.01 7 1 0.03 0.03 0.00 -0.19 0.25 -0.26 -0.02 0.01 -0.03 8 1 -0.03 0.03 0.00 0.19 0.25 0.26 -0.02 -0.01 -0.03 9 1 0.02 0.05 0.03 0.17 0.23 0.21 -0.02 -0.01 -0.02 10 1 -0.02 0.05 -0.03 -0.17 0.23 -0.21 -0.02 0.01 -0.02 11 8 0.00 -0.03 0.00 0.01 -0.18 0.04 0.00 0.00 0.00 12 8 0.00 -0.03 0.00 -0.01 -0.18 -0.04 0.00 0.00 0.00 13 6 0.00 0.19 0.00 0.00 -0.05 0.00 -0.03 0.00 -0.02 14 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.03 0.00 0.15 15 1 0.00 0.16 0.00 0.00 0.02 0.00 0.14 0.00 -0.10 16 6 0.13 0.16 -0.15 -0.01 -0.02 0.03 0.00 0.00 0.03 17 1 -0.16 0.25 -0.01 -0.03 -0.04 -0.07 0.32 0.00 0.32 18 6 0.23 -0.26 -0.19 -0.03 0.03 0.02 -0.03 0.01 -0.06 19 1 0.28 -0.13 -0.23 -0.06 0.02 -0.01 0.31 -0.05 0.40 20 6 -0.13 0.16 0.15 0.01 -0.02 -0.03 0.00 0.00 0.03 21 1 0.16 0.25 0.01 0.03 -0.04 0.07 0.32 0.00 0.32 22 6 -0.23 -0.26 0.19 0.03 0.03 -0.02 -0.03 -0.01 -0.06 23 1 -0.28 -0.13 0.23 0.06 0.02 0.01 0.31 0.05 0.40 22 23 24 A A A Frequencies -- 866.8904 870.6606 893.0099 Red. masses -- 2.1539 1.5644 1.1339 Frc consts -- 0.9537 0.6987 0.5327 IR Inten -- 54.1336 0.4586 21.9820 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.07 -0.05 -0.03 0.06 0.03 -0.03 -0.02 2 6 0.09 -0.03 -0.07 -0.05 0.03 0.06 -0.03 -0.03 0.02 3 6 -0.05 -0.05 -0.07 -0.02 0.02 -0.02 0.01 0.01 0.01 4 6 -0.05 -0.01 0.14 0.09 0.01 0.00 0.03 -0.01 -0.01 5 6 -0.05 0.01 0.14 0.09 -0.01 0.00 -0.03 -0.01 0.01 6 6 -0.05 0.05 -0.07 -0.02 -0.02 -0.02 -0.01 0.02 0.00 7 1 0.24 0.08 0.08 0.37 0.05 0.39 -0.07 -0.12 -0.14 8 1 0.24 -0.08 0.08 0.37 -0.05 0.39 0.07 -0.12 0.14 9 1 -0.37 -0.05 -0.47 -0.08 0.04 -0.23 0.05 -0.07 -0.05 10 1 -0.37 0.05 -0.47 -0.08 -0.04 -0.23 -0.04 -0.07 0.05 11 8 0.01 -0.07 0.02 0.00 0.04 0.01 0.00 0.01 0.00 12 8 0.01 0.07 0.02 0.00 -0.04 0.01 0.00 0.01 0.00 13 6 0.03 0.00 -0.01 -0.08 0.00 -0.01 0.00 -0.02 0.00 14 1 0.00 0.00 -0.08 0.02 0.00 0.24 0.00 -0.15 0.01 15 1 -0.02 0.00 0.02 0.17 0.00 -0.14 0.01 0.23 0.00 16 6 -0.01 -0.02 0.00 0.00 0.05 -0.02 0.02 0.02 0.03 17 1 0.03 -0.01 0.06 -0.14 0.05 -0.15 -0.44 0.02 -0.44 18 6 0.01 0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 0.03 19 1 -0.08 0.02 -0.10 0.07 -0.05 0.10 -0.11 -0.01 -0.09 20 6 -0.01 0.02 0.00 0.00 -0.05 -0.02 -0.01 0.02 -0.03 21 1 0.03 0.01 0.06 -0.14 -0.05 -0.15 0.44 0.02 0.44 22 6 0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.03 23 1 -0.08 -0.02 -0.10 0.07 0.05 0.10 0.10 -0.01 0.08 25 26 27 A A A Frequencies -- 893.2474 913.8828 931.3882 Red. masses -- 1.5884 1.5829 2.1055 Frc consts -- 0.7467 0.7789 1.0762 IR Inten -- 16.4960 21.9802 14.8514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 -0.01 -0.04 0.13 -0.02 -0.07 2 6 -0.04 0.00 0.04 0.06 0.01 -0.04 -0.13 -0.02 0.07 3 6 -0.03 0.02 -0.04 0.04 -0.03 0.05 -0.02 0.04 -0.01 4 6 0.07 0.01 0.01 -0.08 -0.01 0.00 0.12 -0.03 -0.07 5 6 0.07 -0.01 0.01 -0.08 0.01 0.00 -0.12 -0.03 0.07 6 6 -0.03 -0.02 -0.04 0.04 0.03 0.05 0.02 0.04 0.01 7 1 -0.15 -0.08 -0.10 0.27 0.11 0.18 0.12 -0.30 -0.25 8 1 -0.15 0.08 -0.09 0.27 -0.11 0.18 -0.12 -0.30 0.25 9 1 -0.09 0.02 -0.23 0.09 -0.04 0.24 0.26 -0.27 -0.10 10 1 -0.09 -0.03 -0.22 0.09 0.04 0.24 -0.26 -0.27 0.10 11 8 0.01 0.03 0.01 -0.01 -0.04 -0.01 0.00 0.04 0.00 12 8 0.01 -0.03 0.01 -0.01 0.04 -0.01 0.00 0.04 0.00 13 6 0.14 0.00 0.05 0.04 0.00 0.04 0.00 0.01 0.00 14 1 -0.06 0.00 -0.46 -0.03 0.00 -0.13 0.00 0.17 0.00 15 1 -0.41 0.00 0.34 -0.14 0.00 0.13 0.00 -0.27 0.00 16 6 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.02 17 1 -0.14 -0.03 -0.10 -0.28 0.02 -0.27 0.16 0.00 0.16 18 6 -0.04 0.00 -0.02 -0.05 -0.02 -0.04 -0.02 0.00 -0.03 19 1 0.21 0.02 0.23 0.21 -0.03 0.26 0.12 0.01 0.12 20 6 0.00 0.04 0.00 0.00 -0.01 -0.01 0.01 0.00 0.02 21 1 -0.12 0.03 -0.09 -0.28 -0.02 -0.27 -0.16 0.00 -0.16 22 6 -0.04 0.00 -0.02 -0.05 0.02 -0.04 0.02 0.00 0.03 23 1 0.21 -0.02 0.24 0.21 0.03 0.26 -0.12 0.01 -0.12 28 29 30 A A A Frequencies -- 960.6573 987.2742 999.5591 Red. masses -- 1.4803 1.2930 1.3819 Frc consts -- 0.8049 0.7425 0.8135 IR Inten -- 1.8986 0.2841 0.1026 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.00 0.05 2 6 -0.02 0.00 0.00 0.02 -0.01 0.04 -0.02 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.03 4 6 0.01 0.00 -0.01 -0.03 0.00 -0.10 -0.08 0.01 -0.07 5 6 -0.01 0.00 0.01 0.03 0.00 0.10 0.08 0.01 0.07 6 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.03 7 1 0.01 -0.01 -0.01 0.36 0.04 0.25 -0.31 -0.04 -0.21 8 1 -0.01 -0.01 0.01 -0.36 0.04 -0.25 0.31 -0.04 0.21 9 1 0.02 -0.02 -0.01 0.28 -0.05 0.38 0.15 0.06 0.39 10 1 -0.02 -0.02 0.01 -0.28 -0.05 -0.38 -0.16 0.06 -0.39 11 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.21 0.00 0.00 -0.19 0.00 0.00 0.34 0.00 15 1 0.00 -0.33 0.00 0.00 0.32 0.00 0.00 -0.42 0.00 16 6 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.02 0.00 0.01 17 1 0.09 0.00 0.10 0.02 -0.01 0.00 -0.08 0.01 -0.07 18 6 0.09 -0.01 0.11 0.01 0.00 0.02 -0.01 0.00 -0.03 19 1 -0.39 0.04 -0.48 -0.04 0.00 -0.03 0.05 0.01 0.03 20 6 0.01 0.00 0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 21 1 -0.09 0.00 -0.10 -0.02 -0.01 0.00 0.07 0.01 0.07 22 6 -0.09 -0.01 -0.11 -0.01 0.00 -0.02 0.01 0.00 0.03 23 1 0.39 0.04 0.48 0.04 0.00 0.03 -0.05 0.01 -0.03 31 32 33 A A A Frequencies -- 1003.4306 1035.4266 1048.0797 Red. masses -- 1.4816 1.3293 1.4320 Frc consts -- 0.8789 0.8397 0.9268 IR Inten -- 21.4913 0.0051 11.4828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 -0.03 -0.01 -0.04 -0.01 0.00 -0.02 2 6 -0.04 -0.01 -0.04 0.03 -0.01 0.04 -0.01 0.00 -0.02 3 6 0.00 0.01 0.05 -0.02 0.00 -0.01 -0.01 0.00 0.01 4 6 0.02 0.00 -0.03 0.01 0.00 0.01 0.01 0.00 -0.01 5 6 0.02 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.01 6 6 0.00 -0.01 0.05 0.02 0.00 0.01 -0.01 0.00 0.01 7 1 0.25 0.19 0.29 0.24 0.07 0.20 0.07 0.08 0.09 8 1 0.25 -0.19 0.29 -0.24 0.07 -0.20 0.07 -0.08 0.09 9 1 0.04 0.05 0.08 -0.03 -0.01 -0.06 -0.01 0.03 0.01 10 1 0.04 -0.05 0.08 0.03 -0.01 0.06 -0.01 -0.03 0.01 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.11 0.00 -0.01 0.00 0.07 0.00 -0.05 0.00 0.13 14 1 -0.01 0.00 -0.31 0.00 0.66 0.00 -0.04 0.00 0.11 15 1 -0.21 0.00 0.17 0.00 -0.23 0.00 -0.04 0.00 0.09 16 6 -0.07 0.02 -0.04 0.04 -0.07 0.04 0.00 -0.07 -0.05 17 1 0.21 0.05 0.37 -0.21 -0.05 -0.15 0.45 -0.23 -0.31 18 6 0.02 0.01 0.03 0.00 0.01 -0.03 -0.01 0.04 0.01 19 1 -0.11 -0.02 -0.09 0.15 0.19 -0.06 0.11 0.27 -0.10 20 6 -0.07 -0.02 -0.04 -0.04 -0.07 -0.04 0.00 0.07 -0.05 21 1 0.21 -0.05 0.37 0.21 -0.05 0.15 0.45 0.23 -0.31 22 6 0.02 -0.01 0.03 0.00 0.01 0.03 -0.01 -0.04 0.01 23 1 -0.11 0.02 -0.09 -0.15 0.19 0.06 0.12 -0.27 -0.10 34 35 36 A A A Frequencies -- 1063.0067 1093.9211 1116.9076 Red. masses -- 1.4834 1.5232 1.0234 Frc consts -- 0.9876 1.0740 0.7522 IR Inten -- 12.9142 140.0496 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 0.06 0.03 -0.03 -0.01 0.00 0.00 2 6 -0.03 0.01 -0.03 0.06 -0.03 -0.03 0.01 0.00 0.00 3 6 0.01 0.00 0.01 -0.10 0.00 0.05 0.00 0.00 0.01 4 6 -0.01 0.00 -0.01 0.06 0.01 -0.03 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.06 -0.01 -0.03 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.10 0.00 0.05 0.00 0.00 -0.01 7 1 -0.20 -0.04 -0.16 -0.23 0.42 0.06 0.02 0.00 0.01 8 1 0.20 -0.04 0.16 -0.23 -0.42 0.06 -0.02 0.00 -0.01 9 1 0.01 0.00 0.02 -0.19 0.42 0.10 0.01 0.00 0.01 10 1 -0.01 0.00 -0.02 -0.19 -0.42 0.10 -0.01 0.00 -0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.08 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 14 1 0.00 0.14 0.00 0.00 0.00 0.04 0.00 -0.37 0.00 15 1 0.00 0.69 0.00 0.04 0.00 -0.04 0.00 -0.27 0.00 16 6 -0.05 -0.10 -0.05 0.02 -0.01 0.02 0.00 -0.01 0.01 17 1 0.00 -0.06 0.12 -0.12 0.02 -0.01 -0.40 0.17 0.38 18 6 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 19 1 0.16 0.31 -0.17 0.03 0.01 0.02 0.11 0.21 -0.07 20 6 0.05 -0.10 0.05 0.02 0.01 0.02 0.00 -0.01 -0.01 21 1 0.00 -0.06 -0.12 -0.12 -0.02 -0.01 0.40 0.17 -0.38 22 6 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 23 1 -0.16 0.31 0.17 0.03 -0.01 0.02 -0.11 0.21 0.07 37 38 39 A A A Frequencies -- 1122.1881 1177.6576 1204.9693 Red. masses -- 1.0287 1.0277 2.4134 Frc consts -- 0.7633 0.8398 2.0646 IR Inten -- 1.3335 4.3961 0.5431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.05 0.00 -0.05 2 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.05 0.00 0.05 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.19 -0.01 -0.13 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.01 0.04 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.06 0.01 -0.04 6 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.19 -0.01 0.13 7 1 0.00 0.01 0.00 0.23 -0.41 -0.13 0.32 -0.38 -0.09 8 1 0.00 -0.01 0.00 0.23 0.41 -0.13 -0.32 -0.38 0.09 9 1 -0.02 0.03 0.01 -0.24 0.43 0.15 -0.23 0.34 0.12 10 1 -0.02 -0.03 0.01 -0.24 -0.43 0.15 0.23 0.34 -0.12 11 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 13 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 -0.03 0.00 15 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.03 0.00 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 17 1 0.23 -0.12 -0.26 0.02 0.01 0.02 -0.01 0.00 0.03 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.29 -0.48 0.20 0.00 0.01 -0.01 0.00 0.02 0.00 20 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 21 1 0.23 0.12 -0.26 0.02 -0.01 0.02 0.01 0.00 -0.03 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.29 0.48 0.20 0.00 -0.01 -0.01 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1214.1633 1233.4150 1245.6378 Red. masses -- 2.6802 2.7363 1.3229 Frc consts -- 2.3279 2.4527 1.2094 IR Inten -- 1.3657 13.6960 0.2078 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.02 -0.02 -0.04 0.03 -0.01 0.01 0.01 0.01 8 1 -0.05 -0.02 -0.02 0.04 0.03 0.01 -0.01 0.01 -0.01 9 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.10 0.00 -0.17 0.00 0.32 0.00 0.00 0.04 0.00 14 1 0.03 0.00 -0.31 0.00 -0.65 0.00 0.00 -0.35 0.00 15 1 0.15 0.00 -0.15 0.00 -0.42 0.00 0.00 -0.24 0.00 16 6 -0.01 0.18 0.08 0.06 -0.12 -0.07 -0.05 0.04 0.07 17 1 0.26 0.02 -0.36 0.02 -0.11 -0.16 0.25 -0.11 -0.27 18 6 -0.08 0.09 0.05 -0.04 0.03 0.03 -0.03 -0.06 0.02 19 1 0.10 0.38 -0.04 -0.17 -0.20 0.11 0.24 0.40 -0.17 20 6 -0.01 -0.18 0.08 -0.06 -0.12 0.07 0.05 0.04 -0.07 21 1 0.26 -0.02 -0.36 -0.02 -0.11 0.16 -0.25 -0.11 0.27 22 6 -0.08 -0.09 0.05 0.04 0.03 -0.03 0.03 -0.06 -0.02 23 1 0.10 -0.38 -0.04 0.17 -0.20 -0.11 -0.24 0.40 0.17 43 44 45 A A A Frequencies -- 1277.4957 1291.2510 1304.0002 Red. masses -- 1.2461 1.9808 1.5940 Frc consts -- 1.1982 1.9458 1.5969 IR Inten -- 88.0522 2.2385 50.2335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.10 -0.09 -0.08 0.06 -0.06 -0.04 2 6 -0.01 -0.02 -0.01 -0.10 -0.09 0.08 -0.06 -0.06 0.04 3 6 0.00 0.00 0.00 0.07 0.00 -0.04 0.00 0.01 0.01 4 6 0.00 0.00 0.00 -0.08 0.06 0.05 0.09 -0.08 -0.05 5 6 0.00 0.00 0.00 0.08 0.06 -0.05 -0.09 -0.08 0.05 6 6 0.00 0.00 0.00 -0.07 0.00 0.04 0.00 0.01 -0.01 7 1 0.03 -0.01 0.00 -0.19 0.49 0.16 -0.16 0.35 0.11 8 1 0.03 0.01 0.00 0.19 0.49 -0.16 0.16 0.35 -0.11 9 1 0.00 0.01 0.01 0.17 -0.34 -0.10 -0.25 0.48 0.15 10 1 0.00 -0.01 0.01 -0.17 -0.34 0.10 0.25 0.48 -0.15 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 13 6 0.04 0.00 -0.10 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.26 0.00 0.69 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.57 0.00 0.32 0.00 0.02 0.00 0.00 0.01 0.00 16 6 -0.02 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.04 -0.06 -0.01 0.01 0.02 0.00 0.00 0.01 18 6 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.01 0.04 -0.06 0.01 0.01 -0.02 0.00 0.00 -0.01 22 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1306.2904 1323.0468 1442.9457 Red. masses -- 3.1474 3.0311 4.8884 Frc consts -- 3.1644 3.1261 5.9968 IR Inten -- 41.8480 329.6673 0.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.06 -0.09 0.01 0.03 -0.02 0.03 0.00 2 6 0.02 0.10 0.06 -0.09 -0.01 0.03 -0.02 -0.03 0.00 3 6 0.09 -0.02 -0.09 0.19 0.00 -0.11 0.01 0.00 0.00 4 6 -0.04 -0.01 0.03 -0.06 -0.02 0.04 0.00 0.00 0.00 5 6 -0.04 0.01 0.03 -0.06 0.02 0.04 0.00 0.00 0.00 6 6 0.09 0.02 -0.09 0.19 0.00 -0.11 0.01 0.00 0.00 7 1 -0.29 0.26 0.07 -0.15 0.31 0.18 0.04 0.00 0.02 8 1 -0.29 -0.26 0.07 -0.15 -0.31 0.18 0.04 0.00 0.02 9 1 -0.17 0.21 0.06 -0.24 0.34 0.15 -0.01 0.01 0.01 10 1 -0.17 -0.21 0.06 -0.24 -0.34 0.15 -0.01 -0.01 0.01 11 8 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.03 14 1 0.13 0.00 0.35 -0.09 0.00 -0.20 0.04 0.00 0.12 15 1 -0.28 0.00 0.17 0.16 0.00 -0.09 -0.03 0.00 0.01 16 6 0.06 0.08 -0.14 -0.06 -0.06 0.09 0.16 -0.02 -0.13 17 1 0.17 0.10 0.08 -0.10 -0.08 -0.04 -0.28 0.20 0.22 18 6 -0.10 -0.12 0.08 0.08 0.08 -0.06 -0.09 0.34 0.07 19 1 -0.04 -0.01 0.05 0.02 -0.01 -0.04 -0.30 -0.06 0.23 20 6 0.06 -0.08 -0.14 -0.06 0.06 0.09 0.16 0.02 -0.13 21 1 0.17 -0.10 0.08 -0.10 0.08 -0.04 -0.28 -0.20 0.22 22 6 -0.10 0.12 0.08 0.08 -0.08 -0.06 -0.09 -0.34 0.07 23 1 -0.04 0.01 0.05 0.02 0.01 -0.04 -0.30 0.06 0.23 49 50 51 A A A Frequencies -- 1503.6835 1556.8019 1771.9512 Red. masses -- 6.2510 10.1819 12.5233 Frc consts -- 8.3274 14.5394 23.1671 IR Inten -- 15.2926 105.4540 815.5433 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.12 0.58 0.03 0.01 -0.04 -0.02 2 6 -0.01 0.01 -0.01 -0.12 -0.58 0.03 -0.01 -0.04 0.02 3 6 0.01 0.00 0.00 0.08 0.02 -0.03 0.02 0.57 -0.02 4 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.01 -0.04 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.04 0.01 6 6 -0.01 0.00 0.00 0.08 -0.02 -0.03 -0.02 0.57 0.02 7 1 0.02 -0.02 0.00 0.24 0.04 -0.07 -0.04 0.07 0.07 8 1 -0.02 -0.02 0.00 0.24 -0.04 -0.07 0.04 0.07 -0.07 9 1 0.00 0.00 0.00 -0.04 0.08 0.03 -0.08 0.08 0.05 10 1 0.00 0.00 0.00 -0.04 -0.08 0.03 0.08 0.08 -0.05 11 8 0.00 0.00 0.00 0.01 0.04 -0.01 -0.01 -0.38 0.01 12 8 0.00 0.00 0.00 0.01 -0.04 -0.01 0.01 -0.38 -0.01 13 6 0.00 0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.35 0.00 0.02 0.00 0.06 0.00 0.00 0.00 15 1 0.00 -0.16 0.00 0.03 0.00 -0.02 0.00 0.01 0.00 16 6 -0.23 -0.09 0.20 0.11 0.06 -0.04 -0.01 0.00 -0.01 17 1 -0.01 -0.19 -0.05 0.00 0.05 -0.09 0.03 -0.02 0.02 18 6 0.28 0.13 -0.21 -0.08 -0.17 0.06 0.00 0.00 0.00 19 1 -0.07 -0.38 0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 6 0.23 -0.09 -0.20 0.11 -0.06 -0.04 0.01 0.00 0.01 21 1 0.01 -0.19 0.05 0.00 -0.05 -0.09 -0.03 -0.02 -0.02 22 6 -0.28 0.13 0.21 -0.08 0.17 0.06 0.00 0.00 0.00 23 1 0.07 -0.38 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 1783.8964 1798.0181 2665.6109 Red. masses -- 11.9911 10.3109 1.0822 Frc consts -- 22.4828 19.6397 4.5306 IR Inten -- 50.3049 27.6655 81.6218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.52 -0.01 0.03 0.18 -0.02 0.00 0.00 0.00 4 6 0.04 -0.27 -0.03 -0.05 0.59 0.03 0.00 0.00 0.00 5 6 0.04 0.27 -0.03 -0.05 -0.59 0.03 0.00 0.00 0.00 6 6 0.00 -0.52 -0.01 0.03 -0.18 -0.02 0.00 0.00 0.00 7 1 0.02 -0.08 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.02 0.08 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 -0.15 0.03 0.09 0.22 0.15 -0.13 0.01 0.00 0.00 10 1 -0.15 -0.03 0.09 0.22 -0.15 -0.13 0.01 0.00 0.00 11 8 -0.01 -0.33 0.01 0.01 -0.16 0.00 0.00 0.00 0.00 12 8 -0.01 0.33 0.01 0.01 0.16 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.04 14 1 -0.01 0.00 -0.03 -0.01 0.00 -0.02 0.52 0.00 -0.20 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.41 0.00 0.72 16 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 18 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.00 22 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2727.8987 2731.0190 2736.1935 Red. masses -- 1.0704 1.0700 1.0725 Frc consts -- 4.6929 4.7019 4.7309 IR Inten -- 46.9687 85.4744 178.3691 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.00 0.00 0.00 0.03 0.02 -0.04 2 6 -0.02 0.03 0.04 0.00 0.00 0.00 0.03 -0.02 -0.04 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 -0.04 -0.03 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 -0.03 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 -0.35 0.50 -0.01 -0.01 0.02 -0.33 -0.35 0.50 8 1 0.34 -0.35 -0.51 0.01 -0.01 -0.02 -0.33 0.35 0.50 9 1 -0.02 -0.01 0.01 0.51 0.39 -0.30 -0.07 -0.05 0.04 10 1 0.02 -0.01 -0.01 -0.51 0.39 0.30 -0.07 0.05 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.01 0.06 -0.01 0.00 -0.01 0.00 -0.02 -0.08 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 -0.01 0.06 0.01 0.00 -0.01 0.00 -0.02 0.08 0.02 22 6 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 0.02 0.02 -0.01 58 59 60 A A A Frequencies -- 2745.1522 2746.6295 2751.0209 Red. masses -- 1.0794 1.0764 1.0559 Frc consts -- 4.7926 4.7843 4.7081 IR Inten -- 176.6789 127.9538 39.6328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 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 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.04 0.06 0.03 0.03 -0.04 0.00 0.00 0.00 8 1 -0.04 0.04 0.06 -0.03 0.03 0.04 0.00 0.00 0.00 9 1 0.50 0.38 -0.29 0.01 0.01 -0.01 -0.02 -0.02 0.01 10 1 0.50 -0.38 -0.29 -0.01 0.01 0.01 -0.02 0.02 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 -0.03 0.00 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.00 -0.22 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.30 0.00 -0.45 16 6 0.00 0.01 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 17 1 -0.02 -0.07 0.02 0.16 0.67 -0.15 -0.05 -0.23 0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.04 -0.04 -0.03 0.01 0.00 0.00 20 6 0.00 -0.01 0.00 0.01 -0.05 -0.01 0.00 -0.02 0.00 21 1 -0.02 0.07 0.02 -0.16 0.66 0.15 -0.05 0.23 0.05 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.01 -0.01 -0.04 -0.04 0.03 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 2752.0433 2773.0987 2782.8127 Red. masses -- 1.0747 1.0751 1.0849 Frc consts -- 4.7957 4.8709 4.9499 IR Inten -- 69.3890 91.8562 158.6771 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.04 0.06 0.00 0.00 0.00 -0.02 -0.03 0.04 8 1 -0.04 0.04 0.06 0.00 0.00 0.00 -0.02 0.03 0.04 9 1 0.04 0.03 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 10 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.28 0.00 -0.08 0.00 0.00 0.00 0.07 0.00 -0.02 15 1 -0.10 0.00 -0.15 0.00 0.00 0.00 -0.03 0.00 -0.04 16 6 -0.01 -0.05 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.14 0.60 -0.14 -0.01 -0.06 0.01 0.03 0.13 -0.03 18 6 -0.01 0.00 0.01 -0.03 0.03 0.03 0.04 -0.03 -0.03 19 1 0.10 -0.09 -0.09 0.43 -0.41 -0.38 -0.42 0.40 0.37 20 6 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.01 0.00 21 1 0.14 -0.60 -0.14 0.01 -0.06 -0.01 0.03 -0.13 -0.03 22 6 -0.01 0.00 0.01 0.03 0.03 -0.03 0.04 0.03 -0.03 23 1 0.10 0.09 -0.09 -0.43 -0.41 0.38 -0.42 -0.40 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1588.859751911.561372944.91030 X 0.99985 -0.00001 -0.01725 Y 0.00001 1.00000 0.00000 Z 0.01725 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) 0.05451 0.04531 0.02941 Rotational constants (GHZ): 1.13587 0.94412 0.61283 1 imaginary frequencies ignored. Zero-point vibrational energy 444693.1 (Joules/Mol) 106.28420 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.97 111.79 159.00 204.71 227.92 (Kelvin) 363.64 366.16 574.03 608.77 626.54 639.28 674.79 731.97 810.28 860.90 1033.66 1046.40 1079.10 1101.56 1213.80 1247.26 1252.68 1284.84 1285.18 1314.87 1340.06 1382.17 1420.47 1438.14 1443.71 1489.75 1507.95 1529.43 1573.91 1606.98 1614.58 1694.38 1733.68 1746.91 1774.61 1792.19 1838.03 1857.82 1876.16 1879.46 1903.57 2076.07 2163.46 2239.89 2549.44 2566.63 2586.94 3835.21 3924.83 3929.32 3936.77 3949.66 3951.78 3958.10 3959.57 3989.87 4003.84 Zero-point correction= 0.169375 (Hartree/Particle) Thermal correction to Energy= 0.179979 Thermal correction to Enthalpy= 0.180923 Thermal correction to Gibbs Free Energy= 0.132684 Sum of electronic and zero-point Energies= 0.217902 Sum of electronic and thermal Energies= 0.228506 Sum of electronic and thermal Enthalpies= 0.229450 Sum of electronic and thermal Free Energies= 0.181212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.938 41.549 101.527 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.571 Vibrational 111.161 35.587 29.586 Vibration 1 0.596 1.974 4.512 Vibration 2 0.599 1.964 3.948 Vibration 3 0.606 1.941 3.260 Vibration 4 0.616 1.911 2.773 Vibration 5 0.621 1.893 2.569 Vibration 6 0.664 1.758 1.711 Vibration 7 0.665 1.755 1.699 Vibration 8 0.765 1.472 0.966 Vibration 9 0.785 1.420 0.881 Vibration 10 0.796 1.393 0.841 Vibration 11 0.804 1.373 0.813 Vibration 12 0.826 1.319 0.740 Vibration 13 0.864 1.231 0.637 Vibration 14 0.919 1.111 0.518 Vibration 15 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.932287D-61 -61.030450 -140.527805 Total V=0 0.752170D+17 16.876316 38.859154 Vib (Bot) 0.964709D-75 -75.015604 -172.729811 Vib (Bot) 1 0.353887D+01 0.548865 1.263808 Vib (Bot) 2 0.265141D+01 0.423476 0.975090 Vib (Bot) 3 0.185313D+01 0.267905 0.616874 Vib (Bot) 4 0.142822D+01 0.154795 0.356429 Vib (Bot) 5 0.127680D+01 0.106122 0.244355 Vib (Bot) 6 0.771211D+00 -0.112827 -0.259793 Vib (Bot) 7 0.765252D+00 -0.116196 -0.267550 Vib (Bot) 8 0.447074D+00 -0.349621 -0.805031 Vib (Bot) 9 0.413996D+00 -0.383004 -0.881899 Vib (Bot) 10 0.398407D+00 -0.399673 -0.920280 Vib (Bot) 11 0.387723D+00 -0.411479 -0.947464 Vib (Bot) 12 0.359950D+00 -0.443758 -1.021792 Vib (Bot) 13 0.320543D+00 -0.494114 -1.137740 Vib (Bot) 14 0.275122D+00 -0.560474 -1.290540 Vib (Bot) 15 0.249973D+00 -0.602108 -1.386404 Vib (V=0) 0.778328D+03 2.891163 6.657148 Vib (V=0) 1 0.407402D+01 0.610023 1.404630 Vib (V=0) 2 0.319814D+01 0.504897 1.162569 Vib (V=0) 3 0.241939D+01 0.383707 0.883517 Vib (V=0) 4 0.201321D+01 0.303890 0.699732 Vib (V=0) 5 0.187121D+01 0.272122 0.626584 Vib (V=0) 6 0.141911D+01 0.152017 0.350031 Vib (V=0) 7 0.141412D+01 0.150485 0.346506 Vib (V=0) 8 0.117073D+01 0.068456 0.157625 Vib (V=0) 9 0.114915D+01 0.060376 0.139020 Vib (V=0) 10 0.113932D+01 0.056645 0.130431 Vib (V=0) 11 0.113272D+01 0.054121 0.124618 Vib (V=0) 12 0.111609D+01 0.047698 0.109829 Vib (V=0) 13 0.109393D+01 0.038988 0.089773 Vib (V=0) 14 0.107069D+01 0.029666 0.068308 Vib (V=0) 15 0.105900D+01 0.024898 0.057330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.107058D+07 6.029619 13.883712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004964 0.000039784 -0.000010292 2 6 0.000011554 -0.000035919 -0.000012566 3 6 -0.000004210 0.000002601 0.000003171 4 6 0.000000311 -0.000002410 -0.000000952 5 6 -0.000000170 0.000002241 -0.000001004 6 6 -0.000000090 -0.000005668 0.000004518 7 1 -0.000002352 0.000000841 0.000004455 8 1 -0.000002680 -0.000001506 0.000006934 9 1 -0.000000060 0.000000027 0.000000351 10 1 0.000000212 -0.000000123 0.000000350 11 8 0.000000040 -0.000003967 -0.000000660 12 8 0.000000174 0.000005967 -0.000000667 13 6 0.000000500 0.000001048 -0.000010033 14 1 -0.000001450 -0.000000243 0.000000053 15 1 -0.000000888 0.000000074 -0.000001231 16 6 -0.000024223 0.000003541 0.000002763 17 1 0.000003743 -0.000005691 -0.000004991 18 6 0.000016942 0.000014309 0.000010431 19 1 0.000001289 -0.000000686 0.000000717 20 6 -0.000022025 -0.000005128 0.000001275 21 1 0.000001673 0.000004297 -0.000002740 22 6 0.000015733 -0.000013960 0.000009414 23 1 0.000001012 0.000000572 0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039784 RMS 0.000009320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030748 RMS 0.000003956 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08151 0.00143 0.00187 0.00360 0.00667 Eigenvalues --- 0.01044 0.01086 0.01478 0.01537 0.01618 Eigenvalues --- 0.02039 0.02154 0.02453 0.02711 0.02915 Eigenvalues --- 0.03005 0.03065 0.03222 0.03330 0.03651 Eigenvalues --- 0.03885 0.04238 0.04716 0.04760 0.04969 Eigenvalues --- 0.05508 0.06592 0.06755 0.07319 0.07561 Eigenvalues --- 0.09194 0.09443 0.10180 0.10319 0.11855 Eigenvalues --- 0.13103 0.13259 0.13717 0.14578 0.16786 Eigenvalues --- 0.22674 0.24843 0.25334 0.25353 0.25922 Eigenvalues --- 0.26272 0.26756 0.26974 0.27060 0.27614 Eigenvalues --- 0.29179 0.30716 0.31826 0.33436 0.35014 Eigenvalues --- 0.36512 0.39123 0.40473 0.46494 0.57520 Eigenvalues --- 0.71492 0.87369 0.87620 Eigenvalue 1 is -8.15D-02 should be greater than 0.000000 Eigenvector: R7 R4 R1 R20 R24 1 0.59497 0.59490 -0.16281 -0.15502 -0.15501 R22 D2 D4 D69 D60 1 0.15313 0.11291 -0.11290 0.10675 -0.10675 Angle between quadratic step and forces= 62.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63917 -0.00003 0.00000 -0.00012 -0.00012 2.63905 R2 2.81040 0.00000 0.00000 0.00004 0.00004 2.81044 R3 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R4 4.04367 0.00001 0.00000 0.00002 0.00002 4.04369 R5 2.81044 0.00000 0.00000 -0.00001 -0.00001 2.81044 R6 2.06614 0.00000 0.00000 -0.00001 -0.00001 2.06613 R7 4.04342 0.00001 0.00000 0.00027 0.00027 4.04369 R8 2.83766 0.00000 0.00000 0.00000 0.00000 2.83766 R9 2.29467 0.00000 0.00000 -0.00001 -0.00001 2.29466 R10 2.51931 -0.00001 0.00000 0.00000 0.00000 2.51930 R11 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R12 2.83767 0.00000 0.00000 -0.00001 -0.00001 2.83766 R13 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R14 2.29467 -0.00001 0.00000 -0.00001 -0.00001 2.29466 R15 2.07563 0.00000 0.00000 -0.00001 -0.00001 2.07562 R16 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 R17 2.87227 0.00000 0.00000 -0.00001 -0.00001 2.87227 R18 2.87226 0.00000 0.00000 0.00001 0.00001 2.87227 R19 2.03755 -0.00001 0.00000 -0.00002 -0.00002 2.03753 R20 2.66370 -0.00002 0.00000 -0.00010 -0.00010 2.66360 R21 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 R22 2.66661 0.00001 0.00000 0.00008 0.00008 2.66669 R23 2.03754 0.00000 0.00000 -0.00001 -0.00001 2.03753 R24 2.66368 -0.00002 0.00000 -0.00008 -0.00008 2.66360 R25 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 A1 2.11273 0.00000 0.00000 0.00000 0.00000 2.11272 A2 2.09597 0.00000 0.00000 0.00001 0.00001 2.09598 A3 1.78706 0.00000 0.00000 0.00004 0.00004 1.78710 A4 1.99843 0.00000 0.00000 -0.00002 -0.00002 1.99841 A5 1.67223 0.00000 0.00000 0.00001 0.00001 1.67224 A6 1.61072 0.00000 0.00000 -0.00002 -0.00002 1.61070 A7 2.11269 0.00000 0.00000 0.00003 0.00003 2.11272 A8 2.09596 0.00000 0.00000 0.00002 0.00002 2.09598 A9 1.78712 0.00000 0.00000 -0.00002 -0.00002 1.78710 A10 1.99841 0.00000 0.00000 0.00000 0.00000 1.99841 A11 1.67227 0.00000 0.00000 -0.00003 -0.00003 1.67224 A12 1.61077 0.00000 0.00000 -0.00007 -0.00007 1.61070 A13 2.03856 0.00000 0.00000 -0.00001 -0.00001 2.03855 A14 2.14154 0.00000 0.00000 0.00000 0.00000 2.14154 A15 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A16 2.13169 0.00000 0.00000 -0.00001 -0.00001 2.13168 A17 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A18 2.14996 0.00000 0.00000 0.00001 0.00001 2.14997 A19 2.13169 0.00000 0.00000 -0.00001 -0.00001 2.13168 A20 2.14996 0.00000 0.00000 0.00000 0.00000 2.14997 A21 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A22 2.03855 0.00000 0.00000 0.00000 0.00000 2.03855 A23 2.14155 0.00000 0.00000 -0.00001 -0.00001 2.14154 A24 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A25 1.84085 0.00000 0.00000 0.00001 0.00001 1.84087 A26 2.02244 0.00000 0.00000 0.00001 0.00001 2.02246 A27 2.02245 0.00000 0.00000 0.00001 0.00001 2.02246 A28 1.92337 0.00000 0.00000 -0.00003 -0.00003 1.92334 A29 1.92338 0.00000 0.00000 -0.00003 -0.00003 1.92334 A30 1.73139 0.00000 0.00000 0.00002 0.00002 1.73141 A31 1.60925 0.00000 0.00000 -0.00004 -0.00004 1.60922 A32 1.76470 0.00000 0.00000 -0.00008 -0.00008 1.76462 A33 1.66240 0.00000 0.00000 -0.00002 -0.00002 1.66238 A34 2.14059 0.00000 0.00000 0.00002 0.00002 2.14061 A35 1.87021 0.00000 0.00000 -0.00001 -0.00001 1.87020 A36 2.20510 0.00000 0.00000 0.00004 0.00004 2.20514 A37 2.19226 0.00000 0.00000 0.00002 0.00002 2.19228 A38 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A39 2.18947 0.00000 0.00000 -0.00002 -0.00002 2.18945 A40 1.60920 0.00000 0.00000 0.00002 0.00002 1.60922 A41 1.76463 0.00000 0.00000 -0.00001 -0.00001 1.76462 A42 1.66236 0.00000 0.00000 0.00002 0.00002 1.66238 A43 2.14061 0.00000 0.00000 0.00000 0.00000 2.14061 A44 1.87022 0.00000 0.00000 -0.00003 -0.00003 1.87020 A45 2.20513 0.00000 0.00000 0.00001 0.00001 2.20514 A46 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A47 2.18947 0.00000 0.00000 -0.00002 -0.00002 2.18945 A48 2.19226 0.00000 0.00000 0.00001 0.00001 2.19228 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 2.70998 0.00000 0.00000 0.00007 0.00007 2.71005 D3 -1.82688 0.00000 0.00000 -0.00002 -0.00002 -1.82690 D4 -2.71003 0.00000 0.00000 -0.00002 -0.00002 -2.71005 D5 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D6 1.74621 0.00000 0.00000 0.00002 0.00002 1.74623 D7 1.82694 0.00000 0.00000 -0.00003 -0.00003 1.82690 D8 -1.74634 0.00000 0.00000 0.00010 0.00010 -1.74623 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 -0.02240 0.00000 0.00000 0.00003 0.00003 -0.02237 D11 3.13034 0.00000 0.00000 0.00004 0.00004 3.13037 D12 2.71021 0.00000 0.00000 -0.00001 -0.00001 2.71020 D13 -0.42025 0.00000 0.00000 0.00000 0.00000 -0.42024 D14 -1.91158 0.00000 0.00000 -0.00003 -0.00003 -1.91161 D15 1.24115 0.00000 0.00000 -0.00002 -0.00002 1.24113 D16 -0.66203 0.00000 0.00000 0.00000 0.00000 -0.66203 D17 -2.82447 0.00000 0.00000 0.00000 0.00000 -2.82447 D18 1.21341 0.00000 0.00000 -0.00002 -0.00002 1.21339 D19 1.49494 0.00000 0.00000 0.00001 0.00001 1.49495 D20 -0.66750 0.00000 0.00000 0.00001 0.00001 -0.66749 D21 -2.91280 0.00000 0.00000 -0.00001 -0.00001 -2.91281 D22 -2.78262 0.00000 0.00000 -0.00001 -0.00001 -2.78263 D23 1.33813 0.00000 0.00000 -0.00002 -0.00002 1.33812 D24 -0.90717 0.00000 0.00000 -0.00004 -0.00004 -0.90721 D25 0.02230 0.00000 0.00000 0.00007 0.00007 0.02237 D26 -3.13043 0.00000 0.00000 0.00006 0.00006 -3.13037 D27 -2.71013 0.00000 0.00000 -0.00006 -0.00006 -2.71020 D28 0.42032 0.00000 0.00000 -0.00007 -0.00007 0.42024 D29 1.91158 0.00000 0.00000 0.00003 0.00003 1.91161 D30 -1.24116 0.00000 0.00000 0.00002 0.00002 -1.24113 D31 0.66206 0.00000 0.00000 -0.00002 -0.00002 0.66203 D32 2.82449 0.00000 0.00000 -0.00002 -0.00002 2.82447 D33 -1.21338 0.00000 0.00000 -0.00001 -0.00001 -1.21339 D34 -1.49491 0.00000 0.00000 -0.00004 -0.00004 -1.49495 D35 0.66752 0.00000 0.00000 -0.00004 -0.00004 0.66749 D36 2.91283 0.00000 0.00000 -0.00002 -0.00002 2.91281 D37 2.78265 0.00000 0.00000 -0.00002 -0.00002 2.78263 D38 -1.33809 0.00000 0.00000 -0.00003 -0.00003 -1.33812 D39 0.90722 0.00000 0.00000 -0.00001 -0.00001 0.90721 D40 -0.02259 0.00000 0.00000 -0.00004 -0.00004 -0.02263 D41 3.11380 0.00000 0.00000 -0.00002 -0.00002 3.11378 D42 3.12988 0.00000 0.00000 -0.00003 -0.00003 3.12985 D43 -0.01691 0.00000 0.00000 -0.00001 -0.00001 -0.01692 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13595 0.00000 0.00000 0.00002 0.00002 3.13597 D46 -3.13595 0.00000 0.00000 -0.00002 -0.00002 -3.13597 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.02263 0.00000 0.00000 0.00001 0.00001 0.02263 D49 -3.12985 0.00000 0.00000 -0.00001 -0.00001 -3.12985 D50 -3.11377 0.00000 0.00000 -0.00001 -0.00001 -3.11378 D51 0.01694 0.00000 0.00000 -0.00002 -0.00002 0.01692 D52 0.99254 0.00000 0.00000 0.00007 0.00007 0.99261 D53 -0.83472 0.00000 0.00000 0.00019 0.00019 -0.83453 D54 2.67123 0.00000 0.00000 0.00004 0.00004 2.67127 D55 3.08053 0.00000 0.00000 0.00008 0.00008 3.08061 D56 1.25327 0.00000 0.00000 0.00019 0.00019 1.25346 D57 -1.52396 0.00000 0.00000 0.00005 0.00005 -1.52392 D58 -1.18475 0.00000 0.00000 0.00004 0.00004 -1.18471 D59 -3.01201 0.00000 0.00000 0.00015 0.00015 -3.01186 D60 0.49393 0.00000 0.00000 0.00001 0.00001 0.49395 D61 -0.99259 0.00000 0.00000 -0.00002 -0.00002 -0.99261 D62 0.83456 0.00000 0.00000 -0.00002 -0.00002 0.83453 D63 -2.67122 0.00000 0.00000 -0.00005 -0.00005 -2.67127 D64 -3.08059 0.00000 0.00000 -0.00002 -0.00002 -3.08061 D65 -1.25344 0.00000 0.00000 -0.00002 -0.00002 -1.25346 D66 1.52397 0.00000 0.00000 -0.00005 -0.00005 1.52392 D67 1.18470 0.00000 0.00000 0.00001 0.00001 1.18471 D68 3.01185 0.00000 0.00000 0.00001 0.00001 3.01186 D69 -0.49393 0.00000 0.00000 -0.00002 -0.00002 -0.49395 D70 -1.73745 0.00000 0.00000 -0.00003 -0.00003 -1.73748 D71 1.30923 0.00000 0.00000 -0.00004 -0.00004 1.30920 D72 2.90612 0.00000 0.00000 0.00001 0.00001 2.90613 D73 -0.33038 0.00000 0.00000 0.00001 0.00001 -0.33037 D74 0.14624 0.00000 0.00000 -0.00013 -0.00013 0.14611 D75 -3.09026 0.00000 0.00000 -0.00014 -0.00014 -3.09040 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 -3.04686 0.00000 0.00000 -0.00001 -0.00001 -3.04687 D78 3.04689 0.00000 0.00000 -0.00002 -0.00002 3.04687 D79 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D80 -1.30919 0.00000 0.00000 0.00000 0.00000 -1.30920 D81 1.73749 0.00000 0.00000 -0.00001 -0.00001 1.73748 D82 0.33035 0.00000 0.00000 0.00002 0.00002 0.33037 D83 -2.90615 0.00000 0.00000 0.00001 0.00001 -2.90613 D84 3.09041 0.00000 0.00000 -0.00002 -0.00002 3.09040 D85 -0.14609 0.00000 0.00000 -0.00002 -0.00002 -0.14611 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.395366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4872 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,20) 2.1398 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4872 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1397 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5016 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2143 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3332 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0929 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5016 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0929 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2143 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0984 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1121 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5199 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5199 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0782 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0765 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4111 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0782 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4096 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0765 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.0503 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0903 -DE/DX = 0.0 ! ! A3 A(2,1,20) 102.3908 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.5016 -DE/DX = 0.0 ! ! A5 A(6,1,20) 95.8118 -DE/DX = 0.0 ! ! A6 A(7,1,20) 92.2873 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0485 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.0896 -DE/DX = 0.0 ! ! A9 A(1,2,16) 102.3943 -DE/DX = 0.0 ! ! A10 A(3,2,8) 114.5003 -DE/DX = 0.0 ! ! A11 A(3,2,16) 95.814 -DE/DX = 0.0 ! ! A12 A(8,2,16) 92.2905 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8008 -DE/DX = 0.0 ! ! A14 A(2,3,11) 122.7011 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.495 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.1371 -DE/DX = 0.0 ! ! A17 A(3,4,9) 114.6786 -DE/DX = 0.0 ! ! A18 A(5,4,9) 123.1836 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.137 -DE/DX = 0.0 ! ! A20 A(4,5,10) 123.1837 -DE/DX = 0.0 ! ! A21 A(6,5,10) 114.6786 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.8006 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.7019 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.4944 -DE/DX = 0.0 ! ! A25 A(14,13,15) 105.4732 -DE/DX = 0.0 ! ! A26 A(14,13,16) 115.8775 -DE/DX = 0.0 ! ! A27 A(14,13,20) 115.8777 -DE/DX = 0.0 ! ! A28 A(15,13,16) 110.2012 -DE/DX = 0.0 ! ! A29 A(15,13,20) 110.2014 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.2013 -DE/DX = 0.0 ! ! A31 A(2,16,13) 92.2033 -DE/DX = 0.0 ! ! A32 A(2,16,17) 101.1098 -DE/DX = 0.0 ! ! A33 A(2,16,18) 95.2485 -DE/DX = 0.0 ! ! A34 A(13,16,17) 122.647 -DE/DX = 0.0 ! ! A35 A(13,16,18) 107.1549 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.3429 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.6073 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.701 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4476 -DE/DX = 0.0 ! ! A40 A(1,20,13) 92.2003 -DE/DX = 0.0 ! ! A41 A(1,20,21) 101.1058 -DE/DX = 0.0 ! ! A42 A(1,20,22) 95.2462 -DE/DX = 0.0 ! ! A43 A(13,20,21) 122.6481 -DE/DX = 0.0 ! ! A44 A(13,20,22) 107.1558 -DE/DX = 0.0 ! ! A45 A(21,20,22) 126.3445 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.7009 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4475 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.6075 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0038 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 155.2703 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -104.6726 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -155.2731 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0066 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 100.0505 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 104.6757 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -100.0578 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -1.2832 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.355 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 155.2834 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -24.0784 -DE/DX = 0.0 ! ! D14 D(20,1,6,5) -109.5257 -DE/DX = 0.0 ! ! D15 D(20,1,6,12) 71.1125 -DE/DX = 0.0 ! ! D16 D(2,1,20,13) -37.9318 -DE/DX = 0.0 ! ! D17 D(2,1,20,21) -161.8302 -DE/DX = 0.0 ! ! D18 D(2,1,20,22) 69.5233 -DE/DX = 0.0 ! ! D19 D(6,1,20,13) 85.6537 -DE/DX = 0.0 ! ! D20 D(6,1,20,21) -38.2447 -DE/DX = 0.0 ! ! D21 D(6,1,20,22) -166.8912 -DE/DX = 0.0 ! ! D22 D(7,1,20,13) -159.4322 -DE/DX = 0.0 ! ! D23 D(7,1,20,21) 76.6694 -DE/DX = 0.0 ! ! D24 D(7,1,20,22) -51.9771 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 1.2777 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) -179.3607 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -155.2793 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) 24.0824 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 109.5253 -DE/DX = 0.0 ! ! D30 D(16,2,3,11) -71.113 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) 37.933 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 161.8316 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) -69.5217 -DE/DX = 0.0 ! ! D34 D(3,2,16,13) -85.6523 -DE/DX = 0.0 ! ! D35 D(3,2,16,17) 38.2463 -DE/DX = 0.0 ! ! D36 D(3,2,16,18) 166.893 -DE/DX = 0.0 ! ! D37 D(8,2,16,13) 159.4343 -DE/DX = 0.0 ! ! D38 D(8,2,16,17) -76.6671 -DE/DX = 0.0 ! ! D39 D(8,2,16,18) 51.9796 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -1.2946 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 178.4077 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) 179.3288 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) -0.9689 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) 179.677 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) -179.6768 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) 0.0002 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 1.2963 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -179.3269 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) -178.4062 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) 0.9706 -DE/DX = 0.0 ! ! D52 D(14,13,16,2) 56.8684 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -47.8259 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 153.0502 -DE/DX = 0.0 ! ! D55 D(15,13,16,2) 176.5015 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 71.8072 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -87.3167 -DE/DX = 0.0 ! ! D58 D(20,13,16,2) -67.8814 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -172.5757 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 28.3004 -DE/DX = 0.0 ! ! D61 D(14,13,20,1) -56.8712 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 47.8167 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -153.0496 -DE/DX = 0.0 ! ! D64 D(15,13,20,1) -176.5046 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -71.8167 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 87.317 -DE/DX = 0.0 ! ! D67 D(16,13,20,1) 67.8785 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 172.5663 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -28.3 -DE/DX = 0.0 ! ! D70 D(2,16,18,19) -99.5485 -DE/DX = 0.0 ! ! D71 D(2,16,18,22) 75.0135 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 166.5086 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -18.9293 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 8.379 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -177.059 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.001 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -174.572 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 174.5739 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0009 -DE/DX = 0.0 ! ! D80 D(1,20,22,18) -75.0112 -DE/DX = 0.0 ! ! D81 D(1,20,22,23) 99.551 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 18.9279 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -166.5099 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 177.0677 -DE/DX = 0.0 ! ! 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GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 23:23:55 2016.