Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11076. 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 17-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cl8614\Computational Lab Y3\Exercise 2\TS_IRC_JMOL_Cp_ benzoquinone_TS_PM6_cl8614_EXO.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 2.20071 0.66663 0.40502 C 2.20073 -0.66652 0.40504 C 0.02511 -0.69829 -0.91641 C 0.02507 0.69827 -0.91641 H 2.99064 1.26484 0.86615 H 2.99069 -1.26469 0.8662 H -0.49455 -1.24648 -1.70688 H -0.49467 1.24643 -1.70686 C 1.10619 1.46538 -0.2422 C 1.10626 -1.46533 -0.24218 O 1.12995 -2.67906 -0.2139 O 1.12981 2.6791 -0.21392 C -1.08109 -0.00004 1.4132 H -1.68723 -0.0001 2.3456 H -0.03387 -0.00001 1.74447 C -1.49391 -1.15754 0.51877 H -1.25794 -2.18395 0.7497 C -2.56514 -0.70559 -0.27814 H -3.21606 -1.32991 -0.8658 C -1.49399 1.15748 0.51884 H -1.25804 2.18389 0.74981 C -2.56519 0.70552 -0.2781 H -3.21616 1.32982 -0.86571 Add virtual bond connecting atoms C16 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C20 and C4 Dist= 4.04D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3332 estimate D2E/DX2 ! ! R2 R(1,5) 1.0929 estimate D2E/DX2 ! ! R3 R(1,9) 1.5016 estimate D2E/DX2 ! ! R4 R(2,6) 1.0929 estimate D2E/DX2 ! ! R5 R(2,10) 1.5016 estimate D2E/DX2 ! ! R6 R(3,4) 1.3966 estimate D2E/DX2 ! ! R7 R(3,7) 1.0933 estimate D2E/DX2 ! ! R8 R(3,10) 1.4872 estimate D2E/DX2 ! ! R9 R(3,16) 2.1396 estimate D2E/DX2 ! ! R10 R(4,8) 1.0933 estimate D2E/DX2 ! ! R11 R(4,9) 1.4872 estimate D2E/DX2 ! ! R12 R(4,20) 2.1397 estimate D2E/DX2 ! ! R13 R(9,12) 1.2143 estimate D2E/DX2 ! ! R14 R(10,11) 1.2143 estimate D2E/DX2 ! ! R15 R(13,14) 1.1121 estimate D2E/DX2 ! ! R16 R(13,15) 1.0984 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(2,1,5) 123.1838 estimate D2E/DX2 ! ! A2 A(2,1,9) 122.1368 estimate D2E/DX2 ! ! A3 A(5,1,9) 114.6787 estimate D2E/DX2 ! ! A4 A(1,2,6) 123.1837 estimate D2E/DX2 ! ! A5 A(1,2,10) 122.1369 estimate D2E/DX2 ! ! A6 A(6,2,10) 114.6786 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.0905 estimate D2E/DX2 ! ! A8 A(4,3,10) 121.0495 estimate D2E/DX2 ! ! A9 A(4,3,16) 102.3933 estimate D2E/DX2 ! ! A10 A(7,3,10) 114.5 estimate D2E/DX2 ! ! A11 A(7,3,16) 92.2869 estimate D2E/DX2 ! ! A12 A(10,3,16) 95.8148 estimate D2E/DX2 ! ! A13 A(3,4,8) 120.0907 estimate D2E/DX2 ! ! A14 A(3,4,9) 121.0494 estimate D2E/DX2 ! ! A15 A(3,4,20) 102.3936 estimate D2E/DX2 ! ! A16 A(8,4,9) 114.5009 estimate D2E/DX2 ! ! A17 A(8,4,20) 92.2846 estimate D2E/DX2 ! ! A18 A(9,4,20) 95.814 estimate D2E/DX2 ! ! A19 A(1,9,4) 116.8008 estimate D2E/DX2 ! ! A20 A(1,9,12) 120.4949 estimate D2E/DX2 ! ! A21 A(4,9,12) 122.7013 estimate D2E/DX2 ! ! A22 A(2,10,3) 116.8008 estimate D2E/DX2 ! ! A23 A(2,10,11) 120.495 estimate D2E/DX2 ! ! A24 A(3,10,11) 122.7012 estimate D2E/DX2 ! ! A25 A(14,13,15) 105.4737 estimate D2E/DX2 ! ! A26 A(14,13,16) 110.2002 estimate D2E/DX2 ! ! A27 A(14,13,20) 110.2011 estimate D2E/DX2 ! ! A28 A(15,13,16) 115.8782 estimate D2E/DX2 ! ! A29 A(15,13,20) 115.8772 estimate D2E/DX2 ! ! A30 A(16,13,20) 99.2016 estimate D2E/DX2 ! ! A31 A(3,16,13) 92.2031 estimate D2E/DX2 ! ! A32 A(3,16,17) 101.1053 estimate D2E/DX2 ! ! A33 A(3,16,18) 95.2501 estimate D2E/DX2 ! ! A34 A(13,16,17) 122.648 estimate D2E/DX2 ! ! A35 A(13,16,18) 107.1536 estimate D2E/DX2 ! ! A36 A(17,16,18) 126.3445 estimate D2E/DX2 ! ! A37 A(16,18,19) 125.6072 estimate D2E/DX2 ! ! A38 A(16,18,22) 108.7015 estimate D2E/DX2 ! ! A39 A(19,18,22) 125.4471 estimate D2E/DX2 ! ! A40 A(4,20,13) 92.2008 estimate D2E/DX2 ! ! A41 A(4,20,21) 101.1064 estimate D2E/DX2 ! ! A42 A(4,20,22) 95.248 estimate D2E/DX2 ! ! A43 A(13,20,21) 122.6479 estimate D2E/DX2 ! ! A44 A(13,20,22) 107.1539 estimate D2E/DX2 ! ! A45 A(21,20,22) 126.3454 estimate D2E/DX2 ! ! A46 A(18,22,20) 108.7011 estimate D2E/DX2 ! ! A47 A(18,22,23) 125.4475 estimate D2E/DX2 ! ! A48 A(20,22,23) 125.6074 estimate D2E/DX2 ! ! D1 D(5,1,2,6) 0.0004 estimate D2E/DX2 ! ! D2 D(5,1,2,10) -179.6767 estimate D2E/DX2 ! ! D3 D(9,1,2,6) 179.6782 estimate D2E/DX2 ! ! D4 D(9,1,2,10) 0.0012 estimate D2E/DX2 ! ! D5 D(2,1,9,4) -1.2976 estimate D2E/DX2 ! ! D6 D(2,1,9,12) 179.3254 estimate D2E/DX2 ! ! D7 D(5,1,9,4) 178.4057 estimate D2E/DX2 ! ! D8 D(5,1,9,12) -0.9714 estimate D2E/DX2 ! ! D9 D(1,2,10,3) 1.2961 estimate D2E/DX2 ! ! D10 D(1,2,10,11) -179.3277 estimate D2E/DX2 ! ! D11 D(6,2,10,3) -178.4064 estimate D2E/DX2 ! ! D12 D(6,2,10,11) 0.9698 estimate D2E/DX2 ! ! D13 D(7,3,4,8) 0.0039 estimate D2E/DX2 ! ! D14 D(7,3,4,9) -155.2699 estimate D2E/DX2 ! ! D15 D(7,3,4,20) 100.0538 estimate D2E/DX2 ! ! D16 D(10,3,4,8) 155.2744 estimate D2E/DX2 ! ! D17 D(10,3,4,9) 0.0006 estimate D2E/DX2 ! ! D18 D(10,3,4,20) -104.6756 estimate D2E/DX2 ! ! D19 D(16,3,4,8) -100.0486 estimate D2E/DX2 ! ! D20 D(16,3,4,9) 104.6776 estimate D2E/DX2 ! ! D21 D(16,3,4,20) 0.0014 estimate D2E/DX2 ! ! D22 D(4,3,10,2) -1.282 estimate D2E/DX2 ! ! D23 D(4,3,10,11) 179.3568 estimate D2E/DX2 ! ! D24 D(7,3,10,2) 155.279 estimate D2E/DX2 ! ! D25 D(7,3,10,11) -24.0821 estimate D2E/DX2 ! ! D26 D(16,3,10,2) -109.5292 estimate D2E/DX2 ! ! D27 D(16,3,10,11) 71.1096 estimate D2E/DX2 ! ! D28 D(4,3,16,13) -37.9332 estimate D2E/DX2 ! ! D29 D(4,3,16,17) -161.8321 estimate D2E/DX2 ! ! D30 D(4,3,16,18) 69.5203 estimate D2E/DX2 ! ! D31 D(7,3,16,13) -159.4342 estimate D2E/DX2 ! ! D32 D(7,3,16,17) 76.6669 estimate D2E/DX2 ! ! D33 D(7,3,16,18) -51.9808 estimate D2E/DX2 ! ! D34 D(10,3,16,13) 85.6531 estimate D2E/DX2 ! ! D35 D(10,3,16,17) -38.2458 estimate D2E/DX2 ! ! D36 D(10,3,16,18) -166.8934 estimate D2E/DX2 ! ! D37 D(3,4,9,1) 1.2816 estimate D2E/DX2 ! ! D38 D(3,4,9,12) -179.3562 estimate D2E/DX2 ! ! D39 D(8,4,9,1) -155.2824 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 24.0798 estimate D2E/DX2 ! ! D41 D(20,4,9,1) 109.5287 estimate D2E/DX2 ! ! D42 D(20,4,9,12) -71.1091 estimate D2E/DX2 ! ! D43 D(3,4,20,13) 37.9305 estimate D2E/DX2 ! ! D44 D(3,4,20,21) 161.8289 estimate D2E/DX2 ! ! D45 D(3,4,20,22) -69.5229 estimate D2E/DX2 ! ! D46 D(8,4,20,13) 159.4311 estimate D2E/DX2 ! ! D47 D(8,4,20,21) -76.6705 estimate D2E/DX2 ! ! D48 D(8,4,20,22) 51.9777 estimate D2E/DX2 ! ! D49 D(9,4,20,13) -85.6556 estimate D2E/DX2 ! ! D50 D(9,4,20,21) 38.2428 estimate D2E/DX2 ! ! D51 D(9,4,20,22) 166.891 estimate D2E/DX2 ! ! D52 D(14,13,16,3) -176.5038 estimate D2E/DX2 ! ! D53 D(14,13,16,17) -71.8147 estimate D2E/DX2 ! ! D54 D(14,13,16,18) 87.313 estimate D2E/DX2 ! ! D55 D(15,13,16,3) -56.8702 estimate D2E/DX2 ! ! D56 D(15,13,16,17) 47.8189 estimate D2E/DX2 ! ! D57 D(15,13,16,18) -153.0534 estimate D2E/DX2 ! ! D58 D(20,13,16,3) 67.8796 estimate D2E/DX2 ! ! D59 D(20,13,16,17) 172.5687 estimate D2E/DX2 ! ! D60 D(20,13,16,18) -28.3036 estimate D2E/DX2 ! ! D61 D(14,13,20,4) 176.5073 estimate D2E/DX2 ! ! D62 D(14,13,20,21) 71.8185 estimate D2E/DX2 ! ! D63 D(14,13,20,22) -87.3124 estimate D2E/DX2 ! ! D64 D(15,13,20,4) 56.8738 estimate D2E/DX2 ! ! D65 D(15,13,20,21) -47.8151 estimate D2E/DX2 ! ! D66 D(15,13,20,22) 153.0541 estimate D2E/DX2 ! ! D67 D(16,13,20,4) -67.8767 estimate D2E/DX2 ! ! D68 D(16,13,20,21) -172.5656 estimate D2E/DX2 ! ! D69 D(16,13,20,22) 28.3036 estimate D2E/DX2 ! ! D70 D(3,16,18,19) 99.5496 estimate D2E/DX2 ! ! D71 D(3,16,18,22) -75.0121 estimate D2E/DX2 ! ! D72 D(13,16,18,19) -166.5074 estimate D2E/DX2 ! ! D73 D(13,16,18,22) 18.9309 estimate D2E/DX2 ! ! D74 D(17,16,18,19) -8.374 estimate D2E/DX2 ! ! D75 D(17,16,18,22) 177.0644 estimate D2E/DX2 ! ! D76 D(16,18,22,20) -0.0002 estimate D2E/DX2 ! ! D77 D(16,18,22,23) 174.5735 estimate D2E/DX2 ! ! D78 D(19,18,22,20) -174.5728 estimate D2E/DX2 ! ! D79 D(19,18,22,23) 0.001 estimate D2E/DX2 ! ! D80 D(4,20,22,18) 75.0093 estimate D2E/DX2 ! ! D81 D(4,20,22,23) -99.5536 estimate D2E/DX2 ! ! D82 D(13,20,22,18) -18.9306 estimate D2E/DX2 ! ! D83 D(13,20,22,23) 166.5065 estimate D2E/DX2 ! ! D84 D(21,20,22,18) -177.0671 estimate D2E/DX2 ! ! D85 D(21,20,22,23) 8.37 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 2.200708 0.666633 0.405024 2 6 0 2.200734 -0.666524 0.405044 3 6 0 0.025109 -0.698293 -0.916406 4 6 0 0.025071 0.698274 -0.916412 5 1 0 2.990639 1.264843 0.866154 6 1 0 2.990687 -1.264689 0.866198 7 1 0 -0.494550 -1.246479 -1.706884 8 1 0 -0.494670 1.246429 -1.706858 9 6 0 1.106185 1.465380 -0.242200 10 6 0 1.106257 -1.465335 -0.242177 11 8 0 1.129947 -2.679057 -0.213901 12 8 0 1.129806 2.679103 -0.213924 13 6 0 -1.081092 -0.000044 1.413201 14 1 0 -1.687235 -0.000104 2.345603 15 1 0 -0.033866 -0.000007 1.744469 16 6 0 -1.493909 -1.157538 0.518767 17 1 0 -1.257936 -2.183953 0.749698 18 6 0 -2.565141 -0.705594 -0.278141 19 1 0 -3.216064 -1.329907 -0.865805 20 6 0 -1.493986 1.157476 0.518839 21 1 0 -1.258039 2.183890 0.749809 22 6 0 -2.565188 0.705515 -0.278101 23 1 0 -3.216159 1.329823 -0.865715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333157 0.000000 3 C 2.888327 2.545699 0.000000 4 C 2.545700 2.888326 1.396567 0.000000 5 H 1.092926 2.136996 3.978164 3.506157 0.000000 6 H 2.136996 1.092927 3.506157 3.978165 2.529532 7 H 3.922317 3.472916 1.093348 2.162618 5.007375 8 H 3.472934 3.922336 2.162621 1.093348 4.332218 9 C 1.501625 2.482333 2.510928 1.487219 2.195411 10 C 2.482334 1.501624 1.487219 2.510928 3.497594 11 O 3.566965 2.362195 2.374364 3.622242 4.492554 12 O 2.362195 3.566963 3.622242 2.374366 2.574762 13 C 3.497298 3.497279 2.671760 2.671767 4.298627 14 H 4.396190 4.396156 3.749706 3.749729 5.066692 15 H 2.689209 2.689190 2.751606 2.751610 3.393952 16 C 4.121982 3.728862 2.139636 2.794830 5.108794 17 H 4.495204 3.792595 2.574741 3.567809 5.473403 18 C 5.006300 4.814752 2.667739 3.014537 6.004892 19 H 5.911226 5.603288 3.302529 3.823746 6.946623 20 C 3.728893 4.122000 2.794898 2.139707 4.499335 21 H 3.792608 4.495201 3.567873 2.574824 4.348500 22 C 4.814762 5.006315 3.014589 2.667758 5.699946 23 H 5.603307 5.911257 3.823826 3.302574 6.444217 6 7 8 9 10 6 H 0.000000 7 H 4.332200 0.000000 8 H 5.007399 2.492908 0.000000 9 C 3.497595 3.473015 2.180802 0.000000 10 C 2.195411 2.180791 3.473028 2.930715 0.000000 11 O 2.574763 2.630640 4.503081 4.144602 1.214282 12 O 4.492554 4.503072 2.630652 1.214282 4.144601 13 C 4.298596 3.410654 3.410624 3.109984 3.109960 14 H 5.066633 4.404384 4.404372 4.080143 4.080086 15 H 3.393921 3.698346 3.698324 2.719178 2.719160 16 C 4.499310 2.441342 3.425046 3.770843 2.726653 17 H 4.348496 2.737957 4.287746 4.459884 2.662637 18 C 5.699941 2.573171 3.184097 4.265332 3.749355 19 H 6.444210 2.849739 3.840685 5.185012 4.369177 20 C 5.108800 3.425159 2.441367 2.726697 3.770881 21 H 5.473383 4.287853 2.738024 2.662685 4.459907 22 C 6.004904 3.184218 2.573126 3.749355 4.265371 23 H 6.946650 3.840840 2.849733 4.369188 5.185074 11 12 13 14 15 11 O 0.000000 12 O 5.358160 0.000000 13 C 3.835787 3.835809 0.000000 14 H 4.654499 4.654573 1.112107 0.000000 15 H 3.516672 3.516684 1.098372 1.759259 0.000000 16 C 3.120327 4.705373 1.519942 2.171257 2.230235 17 H 2.622143 5.502653 2.289316 2.738687 2.693982 18 C 4.189553 5.011280 2.358143 2.855253 3.316045 19 H 4.597064 5.948420 3.394188 3.797214 4.325338 20 C 4.705414 3.120349 1.519940 2.171268 2.230221 21 H 5.502678 2.622179 2.289316 2.738722 2.693948 22 C 5.011334 4.189528 2.358147 2.855262 3.316043 23 H 5.948497 4.597043 3.394188 3.797220 4.325332 16 17 18 19 20 16 C 0.000000 17 H 1.078212 0.000000 18 C 1.409558 2.225036 0.000000 19 H 2.216431 2.678341 1.076483 0.000000 20 C 2.315014 3.357702 2.292069 3.327141 0.000000 21 H 3.357701 4.367843 3.333814 4.334840 1.078213 22 C 2.292074 3.333812 1.411109 2.216298 1.409559 23 H 3.327146 4.334838 2.216301 2.659730 2.216433 21 22 23 21 H 0.000000 22 C 2.225046 0.000000 23 H 2.678354 1.076482 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 2.231259 0.666634 0.393299 2 6 0 2.231285 -0.666523 0.393319 3 6 0 0.055660 -0.698292 -0.928131 4 6 0 0.055622 0.698275 -0.928137 5 1 0 3.021190 1.264844 0.854429 6 1 0 3.021238 -1.264688 0.854473 7 1 0 -0.463999 -1.246478 -1.718609 8 1 0 -0.464119 1.246430 -1.718583 9 6 0 1.136736 1.465381 -0.253925 10 6 0 1.136808 -1.465334 -0.253902 11 8 0 1.160498 -2.679056 -0.225626 12 8 0 1.160357 2.679104 -0.225649 13 6 0 -1.050541 -0.000043 1.401476 14 1 0 -1.656684 -0.000103 2.333878 15 1 0 -0.003315 -0.000006 1.732744 16 6 0 -1.463358 -1.157537 0.507042 17 1 0 -1.227385 -2.183952 0.737973 18 6 0 -2.534590 -0.705593 -0.289866 19 1 0 -3.185513 -1.329906 -0.877530 20 6 0 -1.463435 1.157477 0.507114 21 1 0 -1.227488 2.183891 0.738084 22 6 0 -2.534637 0.705516 -0.289826 23 1 0 -3.185608 1.329824 -0.877440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358931 0.9441260 0.6128343 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.216468263160 1.259755408410 0.743227459959 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 4.216517300909 -1.259546213731 0.743265254482 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 0.105181880783 -1.319580768000 -1.753913343820 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 0.105110170845 1.319548388229 -1.753924682177 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 H5 Shell 5 S 6 bf 17 - 17 5.709221559723 2.390208421997 1.614636871617 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 H6 Shell 6 S 6 bf 18 - 18 5.709312086077 -2.389914302377 1.614720019567 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 H7 Shell 7 S 6 bf 19 - 19 -0.876831350824 -2.355502140800 -3.247700277891 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 20 - 20 -0.877057940072 2.355411253688 -3.247651145012 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 C9 Shell 9 SP 6 bf 21 - 24 2.148119604012 2.769168565977 -0.479848646671 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 C10 Shell 10 SP 6 bf 25 - 28 2.148255455166 -2.769080157568 -0.479805182970 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 O11 Shell 11 SP 6 bf 29 - 32 2.193022980646 -5.062682340717 -0.426371286837 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 2.192756911605 5.062772635476 -0.426414750538 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 -1.985235007316 -0.000081306503 2.648405883434 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 -3.130679274686 -0.000194646818 4.410390309188 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 -0.006264668076 -0.000011461363 3.274411680022 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 -2.765346162912 -2.187427937504 0.958170579492 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 -2.319421891398 -4.127071203028 1.394566925086 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 -4.789681235445 -1.333377473663 -0.547767293614 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 -6.019747483591 -2.513158018415 -1.658291311770 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 -2.765491506631 2.187314516298 0.958306639774 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 -2.319616221512 4.126955858421 1.394776684686 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 -4.789769951881 1.333232079991 -0.547691704568 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 -6.019926817782 2.513003269012 -1.658121236418 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 434.6473267182 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) = 0.485271849274E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 -1.17772 -1.14759 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92814 -0.92757 -0.88869 -0.80574 -0.78191 Alpha occ. eigenvalues -- -0.73767 -0.70103 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61736 -0.60449 -0.55874 -0.54742 -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 0.17070 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 -1.17772 -1.14759 -1.07606 -0.97691 1 1 C 1S -0.07215 0.12913 0.04367 0.42104 -0.36954 2 1PX 0.03358 -0.05729 -0.01434 -0.06722 -0.05595 3 1PY -0.07201 0.02163 -0.03798 -0.13086 0.11217 4 1PZ 0.01950 -0.03103 -0.00253 -0.04048 -0.03676 5 2 C 1S 0.07250 0.12894 0.04367 0.42104 -0.36954 6 1PX -0.03373 -0.05720 -0.01434 -0.06723 -0.05595 7 1PY -0.07207 -0.02144 0.03798 0.13085 -0.11218 8 1PZ -0.01958 -0.03098 -0.00253 -0.04048 -0.03676 9 3 C 1S 0.07298 0.15528 0.17320 0.24038 0.43535 10 1PX 0.03407 0.03976 -0.04147 0.10052 0.01059 11 1PY -0.06921 -0.01742 0.06634 0.07116 0.10497 12 1PZ 0.02116 0.04297 0.03384 0.03329 -0.02689 13 4 C 1S -0.07256 0.15547 0.17320 0.24037 0.43533 14 1PX -0.03396 0.03985 -0.04147 0.10053 0.01059 15 1PY -0.06917 0.01760 -0.06634 -0.07116 -0.10498 16 1PZ -0.02105 0.04302 0.03384 0.03329 -0.02689 17 5 H 1S -0.03614 0.04352 0.00412 0.12499 -0.16281 18 6 H 1S 0.03626 0.04342 0.00412 0.12499 -0.16281 19 7 H 1S 0.03536 0.05786 0.06597 0.05626 0.17747 20 8 H 1S -0.03520 0.05795 0.06597 0.05626 0.17746 21 9 C 1S -0.33153 0.35268 -0.03800 0.20196 0.05588 22 1PX -0.00365 -0.00558 -0.03679 0.03279 -0.17369 23 1PY -0.22866 0.16979 -0.15047 -0.23632 -0.03759 24 1PZ -0.00577 0.00525 -0.00682 0.01113 -0.11295 25 10 C 1S 0.33247 0.35180 -0.03800 0.20196 0.05590 26 1PX 0.00364 -0.00558 -0.03680 0.03278 -0.17370 27 1PY -0.22912 -0.16918 0.15047 0.23632 0.03759 28 1PZ 0.00579 0.00524 -0.00682 0.01113 -0.11296 29 11 O 1S 0.50085 0.44433 -0.22666 -0.20985 -0.03771 30 1PX -0.00521 -0.00741 -0.00846 0.01061 -0.05362 31 1PY 0.24443 0.23011 -0.07822 0.00433 0.01004 32 1PZ -0.00529 -0.00457 0.00184 0.00407 -0.03548 33 12 O 1S -0.49965 0.44567 -0.22666 -0.20985 -0.03769 34 1PX 0.00517 -0.00741 -0.00846 0.01061 -0.05362 35 1PY 0.24381 -0.23077 0.07822 -0.00433 -0.01005 36 1PZ 0.00528 -0.00459 0.00184 0.00407 -0.03548 37 13 C 1S 0.00016 0.12113 0.34284 -0.09448 -0.08522 38 1PX -0.00001 -0.00808 -0.06258 0.06229 0.04361 39 1PY -0.01153 0.00002 0.00000 0.00000 -0.00001 40 1PZ -0.00006 -0.04261 -0.11670 0.02972 -0.01106 41 14 H 1S 0.00005 0.04066 0.12416 -0.04564 -0.05311 42 15 H 1S 0.00007 0.05488 0.11616 0.00801 -0.02388 43 16 C 1S 0.02288 0.12126 0.34038 -0.11991 -0.04895 44 1PX 0.01129 0.00530 -0.04266 0.06003 0.06820 45 1PY -0.00689 0.03911 0.13869 -0.04528 -0.03088 46 1PZ -0.00534 -0.00932 -0.01966 0.00132 -0.03360 47 17 H 1S 0.01961 0.04542 0.09226 -0.02951 -0.00245 48 18 C 1S 0.00637 0.09696 0.33525 -0.17119 -0.11979 49 1PX 0.00482 0.03753 0.10497 -0.02745 0.01133 50 1PY -0.00470 0.02311 0.08653 -0.04384 -0.03674 51 1PZ 0.00074 0.02186 0.07307 -0.03458 -0.03226 52 19 H 1S 0.00288 0.02465 0.08783 -0.05081 -0.03914 53 20 C 1S -0.02256 0.12132 0.34038 -0.11992 -0.04900 54 1PX -0.01127 0.00533 -0.04265 0.06002 0.06819 55 1PY -0.00699 -0.03909 -0.13869 0.04528 0.03088 56 1PZ 0.00531 -0.00934 -0.01966 0.00132 -0.03359 57 21 H 1S -0.01949 0.04547 0.09225 -0.02951 -0.00248 58 22 C 1S -0.00612 0.09698 0.33525 -0.17119 -0.11981 59 1PX -0.00472 0.03755 0.10497 -0.02746 0.01132 60 1PY -0.00477 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0.02771 -0.24019 0.00119 60 1PY 0.00173 0.53800 0.01246 -0.10360 0.00421 61 1PZ -0.00112 0.13131 0.01509 -0.18254 0.00226 62 23 H 1S 0.00062 -0.06032 0.00236 -0.03045 -0.00454 51 52 53 54 55 V V V V V Eigenvalues -- 0.18145 0.18299 0.19247 0.19263 0.19983 1 1 C 1S 0.01582 -0.02822 -0.26366 0.22170 -0.31526 2 1PX -0.00020 0.00825 -0.18575 -0.07946 -0.30944 3 1PY 0.00869 0.03959 -0.21781 -0.31599 -0.03131 4 1PZ 0.00739 0.00280 -0.10724 -0.04839 -0.17866 5 2 C 1S 0.01583 0.02821 -0.26291 -0.22261 0.31526 6 1PX -0.00021 -0.00825 -0.18605 0.07883 0.30944 7 1PY -0.00866 0.03960 0.21890 -0.31523 -0.03130 8 1PZ 0.00739 -0.00280 -0.10742 0.04803 0.17866 9 3 C 1S -0.00320 0.02083 -0.09852 -0.21081 -0.04185 10 1PX 0.00221 -0.00796 0.08032 -0.06728 -0.01595 11 1PY 0.00195 0.01777 0.07438 -0.29250 0.02959 12 1PZ -0.00201 0.02432 0.10920 -0.06151 0.00428 13 4 C 1S -0.00321 -0.02083 -0.09923 0.21047 0.04183 14 1PX 0.00221 0.00795 0.08009 0.06757 0.01595 15 1PY -0.00195 0.01777 -0.07336 -0.29275 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0.22225 -0.03781 0.03987 12 1PZ 0.00137 -0.01579 0.17897 -0.28368 0.09711 13 4 C 1S 0.01358 0.01495 -0.28651 -0.28441 0.09137 14 1PX -0.00138 -0.00919 0.10307 0.18159 -0.08308 15 1PY 0.00183 0.00852 -0.22223 -0.03794 0.03990 16 1PZ 0.00139 -0.01578 0.17877 0.28379 -0.09714 17 5 H 1S 0.05183 -0.01564 -0.19371 0.02655 -0.01057 18 6 H 1S 0.05180 -0.01565 -0.19367 -0.02665 0.01059 19 7 H 1S -0.00668 -0.02784 0.46492 -0.48109 0.18583 20 8 H 1S -0.00666 -0.02783 0.46460 0.48139 -0.18591 21 9 C 1S 0.01074 0.00575 0.01695 -0.04573 0.00459 22 1PX 0.01125 0.00655 -0.13439 -0.01346 0.00629 23 1PY 0.01135 0.01504 0.01480 0.00330 -0.02826 24 1PZ 0.01362 -0.00700 -0.09883 -0.03464 0.00995 25 10 C 1S 0.01075 0.00575 0.01692 0.04574 -0.00459 26 1PX 0.01125 0.00655 -0.13439 0.01338 -0.00627 27 1PY -0.01134 -0.01505 -0.01481 0.00329 -0.02826 28 1PZ 0.01362 -0.00700 -0.09886 0.03459 -0.00993 29 11 O 1S -0.00412 -0.00395 -0.00579 -0.00214 -0.00727 30 1PX -0.00766 -0.00800 0.03843 -0.00848 -0.00337 31 1PY 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0.04104 51 1PZ -0.08590 0.04156 0.00524 -0.08718 -0.15165 52 19 H 1S -0.33609 0.03590 -0.01337 -0.15167 -0.30821 53 20 C 1S 0.09181 0.12216 0.02514 -0.07035 -0.20759 54 1PX 0.07427 0.11657 0.02125 -0.00418 -0.06390 55 1PY 0.21819 0.28272 0.01458 -0.06253 -0.22754 56 1PZ 0.02544 0.10648 -0.01348 -0.03326 -0.07899 57 21 H 1S -0.26975 -0.38118 -0.03632 0.10172 0.35938 58 22 C 1S 0.21475 0.03837 -0.00109 -0.08555 -0.23197 59 1PX -0.09821 0.06684 -0.01688 0.07862 0.16169 60 1PY 0.14269 -0.00729 -0.00012 -0.02428 0.04110 61 1PZ -0.08588 0.04157 0.00522 0.08718 0.15162 62 23 H 1S -0.33608 0.03589 -0.01340 0.15165 0.30811 61 62 V V Eigenvalues -- 0.21273 0.21316 1 1 C 1S -0.00558 0.00379 2 1PX -0.00992 0.00180 3 1PY -0.00772 -0.00720 4 1PZ 0.00006 0.00107 5 2 C 1S -0.00557 -0.00380 6 1PX -0.00993 -0.00181 7 1PY 0.00772 -0.00720 8 1PZ 0.00006 -0.00107 9 3 C 1S 0.00460 -0.03962 10 1PX 0.00209 0.01930 11 1PY 0.00079 -0.00952 12 1PZ 0.00271 0.02659 13 4 C 1S 0.00459 0.03964 14 1PX 0.00209 -0.01930 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1.06551 7 1PY 1.02462 8 1PZ 1.00741 9 3 C 1S 1.13509 10 1PX 1.04141 11 1PY 1.01062 12 1PZ 1.08461 13 4 C 1S 1.13509 14 1PX 1.04143 15 1PY 1.01061 16 1PZ 1.08462 17 5 H 1S 0.81719 18 6 H 1S 0.81719 19 7 H 1S 0.82049 20 8 H 1S 0.82048 21 9 C 1S 1.10408 22 1PX 0.82482 23 1PY 0.83489 24 1PZ 0.71529 25 10 C 1S 1.10408 26 1PX 0.82482 27 1PY 0.83489 28 1PZ 0.71529 29 11 O 1S 1.85484 30 1PX 1.76883 31 1PY 1.29610 32 1PZ 1.55179 33 12 O 1S 1.85483 34 1PX 1.76883 35 1PY 1.29610 36 1PZ 1.55179 37 13 C 1S 1.09713 38 1PX 1.15196 39 1PY 1.00735 40 1PZ 1.06647 41 14 H 1S 0.82193 42 15 H 1S 0.83579 43 16 C 1S 1.13910 44 1PX 0.95160 45 1PY 1.03476 46 1PZ 0.92459 47 17 H 1S 0.84481 48 18 C 1S 1.11770 49 1PX 1.00225 50 1PY 1.00996 51 1PZ 1.04205 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 1.04205 62 23 H 1S 0.84192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.240895 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240902 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.817195 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817194 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 6.471552 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.322909 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821933 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835793 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.050053 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844807 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171954 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.841923 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.050043 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844807 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.171960 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.841922 Mulliken charges: 1 1 C -0.240895 2 C -0.240902 3 C -0.271732 4 C -0.271758 5 H 0.182805 6 H 0.182806 7 H 0.179513 8 H 0.179515 9 C 0.520928 10 C 0.520926 11 O -0.471549 12 O -0.471552 13 C -0.322909 14 H 0.178067 15 H 0.164207 16 C -0.050053 17 H 0.155193 18 C -0.171954 19 H 0.158077 20 C -0.050043 21 H 0.155193 22 C -0.171960 23 H 0.158078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058090 2 C -0.058096 3 C -0.092219 4 C -0.092242 9 C 0.520928 10 C 0.520926 11 O -0.471549 12 O -0.471552 13 C 0.019365 16 C 0.105140 18 C -0.013877 20 C 0.105150 22 C -0.013882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8049 Y= -0.0001 Z= 1.0902 Tot= 2.1086 N-N= 4.346473267182D+02 E-N=-7.838207945923D+02 KE=-4.140645070556D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178541 -0.973225 2 O -1.177719 -1.014099 3 O -1.147588 -1.121081 4 O -1.076060 -1.040574 5 O -0.976912 -0.987386 6 O -0.928143 -0.924328 7 O -0.927574 -0.954780 8 O -0.888691 -0.850340 9 O -0.805736 -0.790631 10 O -0.781906 -0.736021 11 O -0.737670 -0.752781 12 O -0.701032 -0.720804 13 O -0.660243 -0.653652 14 O -0.631757 -0.569856 15 O -0.624032 -0.542941 16 O -0.617356 -0.582638 17 O -0.604488 -0.568942 18 O -0.558737 -0.552730 19 O -0.547416 -0.420049 20 O -0.542957 -0.474896 21 O -0.527863 -0.446573 22 O -0.509774 -0.470154 23 O -0.507671 -0.429566 24 O -0.502582 -0.484957 25 O -0.500083 -0.478130 26 O -0.493358 -0.485036 27 O -0.480054 -0.474114 28 O -0.444434 -0.466129 29 O -0.420233 -0.388626 30 O -0.395018 -0.263747 31 O -0.377734 -0.302387 32 O -0.362128 -0.392613 33 O -0.349684 -0.389438 34 V -0.060570 -0.289641 35 V -0.012136 -0.306991 36 V -0.005642 -0.297361 37 V 0.024030 -0.227887 38 V 0.046440 -0.257760 39 V 0.070103 -0.242713 40 V 0.090780 -0.245571 41 V 0.108209 -0.239092 42 V 0.114048 -0.226672 43 V 0.118653 -0.206575 44 V 0.129696 -0.226552 45 V 0.135993 -0.179047 46 V 0.140905 -0.129262 47 V 0.151733 -0.187371 48 V 0.160550 -0.069394 49 V 0.166851 -0.242145 50 V 0.170695 -0.197339 51 V 0.181449 -0.266743 52 V 0.182987 -0.265752 53 V 0.192465 -0.262829 54 V 0.192633 -0.132347 55 V 0.199833 -0.261523 56 V 0.201222 -0.272686 57 V 0.202066 -0.268036 58 V 0.205892 -0.266936 59 V 0.209472 -0.273620 60 V 0.210476 -0.261042 61 V 0.212729 -0.256665 62 V 0.213163 -0.217308 Total kinetic energy from orbitals=-4.140645070556D+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 -0.000000350 0.000000849 0.000000055 2 6 0.000000722 -0.000001550 0.000000135 3 6 0.000002412 0.000003578 -0.000004847 4 6 0.000007235 0.000000115 -0.000004303 5 1 0.000000036 0.000000075 0.000000150 6 1 -0.000000322 0.000000260 -0.000000313 7 1 -0.000000831 -0.000000063 -0.000000269 8 1 0.000001444 -0.000000305 0.000000068 9 6 -0.000004814 -0.000002430 -0.000000187 10 6 0.000000066 0.000000315 0.000000913 11 8 0.000000185 -0.000000518 0.000000103 12 8 0.000000532 0.000001618 -0.000000316 13 6 0.000000702 0.000000917 -0.000001737 14 1 -0.000000056 0.000000685 0.000000006 15 1 0.000000283 -0.000000754 0.000000328 16 6 -0.000005552 0.000000647 0.000004447 17 1 0.000000699 -0.000001449 0.000000282 18 6 0.000000663 -0.000002786 -0.000000132 19 1 -0.000000055 -0.000000109 -0.000000062 20 6 -0.000008240 -0.000002684 0.000003776 21 1 0.000000444 -0.000000271 -0.000001099 22 6 0.000004496 0.000003734 0.000003971 23 1 0.000000302 0.000000127 -0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008240 RMS 0.000002293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005511 RMS 0.000000931 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 --- 0.06854 0.06941 0.07134 0.07189 0.07726 Eigenvalues --- 0.08059 0.08595 0.10470 0.10960 0.13132 Eigenvalues --- 0.13657 0.15818 0.15909 0.16000 0.16000 Eigenvalues --- 0.16185 0.18990 0.22494 0.24998 0.24998 Eigenvalues --- 0.25603 0.27023 0.30993 0.31163 0.32378 Eigenvalues --- 0.33229 0.33242 0.33863 0.34429 0.34429 Eigenvalues --- 0.34477 0.34477 0.36211 0.36211 0.36423 Eigenvalues --- 0.36423 0.37134 0.37714 0.41997 0.44033 Eigenvalues --- 0.56048 0.97962 0.97962 RFO step: Lambda= 0.00000000D+00 EMin= 8.55206265D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001325 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 2.51930 0.00000 0.00000 0.00000 0.00000 2.51930 R2 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R3 2.83766 0.00000 0.00000 0.00000 0.00000 2.83766 R4 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R5 2.83766 0.00000 0.00000 0.00000 0.00000 2.83766 R6 2.63913 0.00000 0.00000 0.00000 0.00000 2.63913 R7 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R8 2.81044 0.00000 0.00000 0.00000 0.00000 2.81044 R9 4.04333 0.00001 0.00000 0.00009 0.00009 4.04341 R10 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R11 2.81044 0.00000 0.00000 -0.00001 -0.00001 2.81043 R12 4.04346 0.00001 0.00000 0.00007 0.00007 4.04353 R13 2.29466 0.00000 0.00000 0.00000 0.00000 2.29466 R14 2.29466 0.00000 0.00000 0.00000 0.00000 2.29466 R15 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 R16 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 R17 2.87227 0.00000 0.00000 0.00000 0.00000 2.87227 R18 2.87227 0.00000 0.00000 0.00000 0.00000 2.87227 R19 2.03752 0.00000 0.00000 0.00000 0.00000 2.03753 R20 2.66368 0.00000 0.00000 0.00000 0.00000 2.66368 R21 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 R22 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R23 2.03753 0.00000 0.00000 0.00000 0.00000 2.03753 R24 2.66368 0.00000 0.00000 -0.00001 -0.00001 2.66367 R25 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 A1 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A2 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A3 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A4 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A5 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A6 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A7 2.09597 0.00000 0.00000 0.00000 0.00000 2.09598 A8 2.11271 0.00000 0.00000 0.00000 0.00000 2.11271 A9 1.78710 0.00000 0.00000 0.00000 0.00000 1.78710 A10 1.99840 0.00000 0.00000 0.00000 0.00000 1.99841 A11 1.61071 0.00000 0.00000 0.00000 0.00000 1.61071 A12 1.67228 0.00000 0.00000 -0.00001 -0.00001 1.67227 A13 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A14 2.11271 0.00000 0.00000 0.00001 0.00001 2.11272 A15 1.78711 0.00000 0.00000 -0.00001 -0.00001 1.78710 A16 1.99842 0.00000 0.00000 0.00000 0.00000 1.99842 A17 1.61067 0.00000 0.00000 0.00001 0.00001 1.61068 A18 1.67227 0.00000 0.00000 -0.00001 -0.00001 1.67226 A19 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 A20 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A21 2.14154 0.00000 0.00000 0.00000 0.00000 2.14154 A22 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 A23 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A24 2.14154 0.00000 0.00000 0.00000 0.00000 2.14154 A25 1.84086 0.00000 0.00000 0.00000 0.00000 1.84086 A26 1.92336 0.00000 0.00000 0.00000 0.00000 1.92336 A27 1.92337 0.00000 0.00000 -0.00001 -0.00001 1.92337 A28 2.02246 0.00000 0.00000 0.00000 0.00000 2.02245 A29 2.02244 0.00000 0.00000 0.00001 0.00001 2.02245 A30 1.73139 0.00000 0.00000 0.00000 0.00000 1.73140 A31 1.60925 0.00000 0.00000 0.00000 0.00000 1.60924 A32 1.76462 0.00000 0.00000 0.00000 0.00000 1.76462 A33 1.66243 0.00000 0.00000 -0.00001 -0.00001 1.66242 A34 2.14061 0.00000 0.00000 0.00000 0.00000 2.14061 A35 1.87018 0.00000 0.00000 0.00000 0.00000 1.87019 A36 2.20513 0.00000 0.00000 0.00000 0.00000 2.20513 A37 2.19226 0.00000 0.00000 0.00000 0.00000 2.19226 A38 1.89720 0.00000 0.00000 0.00000 0.00000 1.89720 A39 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A40 1.60921 0.00000 0.00000 0.00000 0.00000 1.60921 A41 1.76464 0.00000 0.00000 -0.00001 -0.00001 1.76463 A42 1.66239 0.00000 0.00000 0.00000 0.00000 1.66239 A43 2.14061 0.00000 0.00000 0.00000 0.00000 2.14061 A44 1.87019 0.00000 0.00000 0.00001 0.00001 1.87019 A45 2.20514 0.00000 0.00000 0.00000 0.00000 2.20514 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D3 3.13598 0.00000 0.00000 0.00000 0.00000 3.13597 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -0.02265 0.00000 0.00000 0.00000 0.00000 -0.02265 D6 3.12982 0.00000 0.00000 0.00003 0.00003 3.12985 D7 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D8 -0.01695 0.00000 0.00000 0.00002 0.00002 -0.01693 D9 0.02262 0.00000 0.00000 0.00001 0.00001 0.02263 D10 -3.12986 0.00000 0.00000 0.00001 0.00001 -3.12985 D11 -3.11378 0.00000 0.00000 0.00000 0.00000 -3.11378 D12 0.01693 0.00000 0.00000 0.00001 0.00001 0.01693 D13 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 D14 -2.70997 0.00000 0.00000 -0.00002 -0.00002 -2.71000 D15 1.74627 0.00000 0.00000 -0.00001 -0.00001 1.74626 D16 2.71005 0.00000 0.00000 -0.00001 -0.00001 2.71004 D17 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D18 -1.82693 0.00000 0.00000 0.00000 0.00000 -1.82693 D19 -1.74618 0.00000 0.00000 -0.00002 -0.00002 -1.74619 D20 1.82697 0.00000 0.00000 -0.00003 -0.00003 1.82694 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D22 -0.02237 0.00000 0.00000 0.00001 0.00001 -0.02237 D23 3.13037 0.00000 0.00000 0.00000 0.00000 3.13037 D24 2.71013 0.00000 0.00000 0.00001 0.00001 2.71014 D25 -0.42031 0.00000 0.00000 0.00001 0.00001 -0.42030 D26 -1.91165 0.00000 0.00000 0.00001 0.00001 -1.91163 D27 1.24110 0.00000 0.00000 0.00001 0.00001 1.24110 D28 -0.66206 0.00000 0.00000 0.00001 0.00001 -0.66205 D29 -2.82450 0.00000 0.00000 0.00001 0.00001 -2.82449 D30 1.21336 0.00000 0.00000 0.00001 0.00001 1.21337 D31 -2.78265 0.00000 0.00000 0.00001 0.00001 -2.78265 D32 1.33809 0.00000 0.00000 0.00001 0.00001 1.33810 D33 -0.90724 0.00000 0.00000 0.00001 0.00001 -0.90723 D34 1.49493 0.00000 0.00000 0.00000 0.00000 1.49493 D35 -0.66751 0.00000 0.00000 0.00001 0.00001 -0.66751 D36 -2.91284 0.00000 0.00000 0.00001 0.00001 -2.91283 D37 0.02237 0.00000 0.00000 0.00002 0.00002 0.02238 D38 -3.13036 0.00000 0.00000 -0.00002 -0.00002 -3.13037 D39 -2.71019 0.00000 0.00000 0.00000 0.00000 -2.71018 D40 0.42027 0.00000 0.00000 -0.00003 -0.00003 0.42024 D41 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 D42 -1.24109 0.00000 0.00000 -0.00003 -0.00003 -1.24112 D43 0.66201 0.00000 0.00000 0.00001 0.00001 0.66202 D44 2.82445 0.00000 0.00000 0.00001 0.00001 2.82446 D45 -1.21340 0.00000 0.00000 0.00001 0.00001 -1.21340 D46 2.78260 0.00000 0.00000 0.00001 0.00001 2.78261 D47 -1.33815 0.00000 0.00000 0.00002 0.00002 -1.33814 D48 0.90718 0.00000 0.00000 0.00001 0.00001 0.90719 D49 -1.49497 0.00000 0.00000 0.00001 0.00001 -1.49496 D50 0.66746 0.00000 0.00000 0.00001 0.00001 0.66748 D51 2.91280 0.00000 0.00000 0.00001 0.00001 2.91280 D52 -3.08057 0.00000 0.00000 0.00000 0.00000 -3.08058 D53 -1.25340 0.00000 0.00000 -0.00001 -0.00001 -1.25341 D54 1.52390 0.00000 0.00000 0.00000 0.00000 1.52391 D55 -0.99257 0.00000 0.00000 -0.00001 -0.00001 -0.99258 D56 0.83460 0.00000 0.00000 -0.00001 -0.00001 0.83459 D57 -2.67128 0.00000 0.00000 0.00000 0.00000 -2.67128 D58 1.18472 0.00000 0.00000 0.00000 0.00000 1.18473 D59 3.01189 0.00000 0.00000 0.00000 0.00000 3.01189 D60 -0.49399 0.00000 0.00000 0.00001 0.00001 -0.49398 D61 3.08063 0.00000 0.00000 -0.00002 -0.00002 3.08062 D62 1.25347 0.00000 0.00000 0.00000 0.00000 1.25347 D63 -1.52389 0.00000 0.00000 -0.00002 -0.00002 -1.52391 D64 0.99263 0.00000 0.00000 -0.00001 -0.00001 0.99262 D65 -0.83453 0.00000 0.00000 0.00000 0.00000 -0.83453 D66 2.67130 0.00000 0.00000 -0.00001 -0.00001 2.67128 D67 -1.18467 0.00000 0.00000 -0.00001 -0.00001 -1.18469 D68 -3.01184 0.00000 0.00000 0.00000 0.00000 -3.01184 D69 0.49399 0.00000 0.00000 -0.00002 -0.00002 0.49398 D70 1.73747 0.00000 0.00000 0.00000 0.00000 1.73746 D71 -1.30921 0.00000 0.00000 0.00000 0.00000 -1.30920 D72 -2.90610 0.00000 0.00000 -0.00001 -0.00001 -2.90611 D73 0.33041 0.00000 0.00000 0.00000 0.00000 0.33040 D74 -0.14615 0.00000 0.00000 0.00000 0.00000 -0.14615 D75 3.09036 0.00000 0.00000 0.00001 0.00001 3.09037 D76 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D77 3.04688 0.00000 0.00000 -0.00002 -0.00002 3.04687 D78 -3.04687 0.00000 0.00000 0.00000 0.00000 -3.04687 D79 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D80 1.30916 0.00000 0.00000 0.00002 0.00002 1.30917 D81 -1.73754 0.00000 0.00000 0.00002 0.00002 -1.73751 D82 -0.33040 0.00000 0.00000 0.00001 0.00001 -0.33039 D83 2.90609 0.00000 0.00000 0.00002 0.00002 2.90611 D84 -3.09040 0.00000 0.00000 0.00000 0.00000 -3.09041 D85 0.14608 0.00000 0.00000 0.00000 0.00000 0.14609 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.813621D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3332 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5016 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5016 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3966 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0933 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4872 -DE/DX = 0.0 ! ! R9 R(3,16) 2.1396 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0933 -DE/DX = 0.0 ! ! R11 R(4,9) 1.4872 -DE/DX = 0.0 ! ! R12 R(4,20) 2.1397 -DE/DX = 0.0 ! ! R13 R(9,12) 1.2143 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2143 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1121 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0984 -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(2,1,5) 123.1838 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.1368 -DE/DX = 0.0 ! ! A3 A(5,1,9) 114.6787 -DE/DX = 0.0 ! ! A4 A(1,2,6) 123.1837 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.1369 -DE/DX = 0.0 ! ! A6 A(6,2,10) 114.6786 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.0905 -DE/DX = 0.0 ! ! A8 A(4,3,10) 121.0495 -DE/DX = 0.0 ! ! A9 A(4,3,16) 102.3933 -DE/DX = 0.0 ! ! A10 A(7,3,10) 114.5 -DE/DX = 0.0 ! ! A11 A(7,3,16) 92.2869 -DE/DX = 0.0 ! ! A12 A(10,3,16) 95.8148 -DE/DX = 0.0 ! ! A13 A(3,4,8) 120.0907 -DE/DX = 0.0 ! ! A14 A(3,4,9) 121.0494 -DE/DX = 0.0 ! ! A15 A(3,4,20) 102.3936 -DE/DX = 0.0 ! ! A16 A(8,4,9) 114.5009 -DE/DX = 0.0 ! ! A17 A(8,4,20) 92.2846 -DE/DX = 0.0 ! ! A18 A(9,4,20) 95.814 -DE/DX = 0.0 ! ! A19 A(1,9,4) 116.8008 -DE/DX = 0.0 ! ! A20 A(1,9,12) 120.4949 -DE/DX = 0.0 ! ! A21 A(4,9,12) 122.7013 -DE/DX = 0.0 ! ! A22 A(2,10,3) 116.8008 -DE/DX = 0.0 ! ! A23 A(2,10,11) 120.495 -DE/DX = 0.0 ! ! A24 A(3,10,11) 122.7012 -DE/DX = 0.0 ! ! A25 A(14,13,15) 105.4737 -DE/DX = 0.0 ! ! A26 A(14,13,16) 110.2002 -DE/DX = 0.0 ! ! A27 A(14,13,20) 110.2011 -DE/DX = 0.0 ! ! A28 A(15,13,16) 115.8782 -DE/DX = 0.0 ! ! A29 A(15,13,20) 115.8772 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.2016 -DE/DX = 0.0 ! ! A31 A(3,16,13) 92.2031 -DE/DX = 0.0 ! ! A32 A(3,16,17) 101.1053 -DE/DX = 0.0 ! ! A33 A(3,16,18) 95.2501 -DE/DX = 0.0 ! ! A34 A(13,16,17) 122.648 -DE/DX = 0.0 ! ! A35 A(13,16,18) 107.1536 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.3445 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.6072 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.7015 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4471 -DE/DX = 0.0 ! ! A40 A(4,20,13) 92.2008 -DE/DX = 0.0 ! ! A41 A(4,20,21) 101.1064 -DE/DX = 0.0 ! ! A42 A(4,20,22) 95.248 -DE/DX = 0.0 ! ! A43 A(13,20,21) 122.6479 -DE/DX = 0.0 ! ! A44 A(13,20,22) 107.1539 -DE/DX = 0.0 ! ! A45 A(21,20,22) 126.3454 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.7011 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4475 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.6074 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) 0.0004 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -179.6767 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 179.6782 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) 0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) -1.2976 -DE/DX = 0.0 ! ! D6 D(2,1,9,12) 179.3254 -DE/DX = 0.0 ! ! D7 D(5,1,9,4) 178.4057 -DE/DX = 0.0 ! ! D8 D(5,1,9,12) -0.9714 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) 1.2961 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) -179.3277 -DE/DX = 0.0 ! ! D11 D(6,2,10,3) -178.4064 -DE/DX = 0.0 ! ! D12 D(6,2,10,11) 0.9698 -DE/DX = 0.0 ! ! D13 D(7,3,4,8) 0.0039 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) -155.2699 -DE/DX = 0.0 ! ! D15 D(7,3,4,20) 100.0538 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) 155.2744 -DE/DX = 0.0 ! ! D17 D(10,3,4,9) 0.0006 -DE/DX = 0.0 ! ! D18 D(10,3,4,20) -104.6756 -DE/DX = 0.0 ! ! D19 D(16,3,4,8) -100.0486 -DE/DX = 0.0 ! ! D20 D(16,3,4,9) 104.6776 -DE/DX = 0.0 ! ! D21 D(16,3,4,20) 0.0014 -DE/DX = 0.0 ! ! D22 D(4,3,10,2) -1.282 -DE/DX = 0.0 ! ! D23 D(4,3,10,11) 179.3568 -DE/DX = 0.0 ! ! D24 D(7,3,10,2) 155.279 -DE/DX = 0.0 ! ! D25 D(7,3,10,11) -24.0821 -DE/DX = 0.0 ! ! D26 D(16,3,10,2) -109.5292 -DE/DX = 0.0 ! ! D27 D(16,3,10,11) 71.1096 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) -37.9332 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -161.8321 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) 69.5203 -DE/DX = 0.0 ! ! D31 D(7,3,16,13) -159.4342 -DE/DX = 0.0 ! ! D32 D(7,3,16,17) 76.6669 -DE/DX = 0.0 ! ! D33 D(7,3,16,18) -51.9808 -DE/DX = 0.0 ! ! D34 D(10,3,16,13) 85.6531 -DE/DX = 0.0 ! ! D35 D(10,3,16,17) -38.2458 -DE/DX = 0.0 ! ! D36 D(10,3,16,18) -166.8934 -DE/DX = 0.0 ! ! D37 D(3,4,9,1) 1.2816 -DE/DX = 0.0 ! ! D38 D(3,4,9,12) -179.3562 -DE/DX = 0.0 ! ! D39 D(8,4,9,1) -155.2824 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 24.0798 -DE/DX = 0.0 ! ! D41 D(20,4,9,1) 109.5287 -DE/DX = 0.0 ! ! D42 D(20,4,9,12) -71.1091 -DE/DX = 0.0 ! ! D43 D(3,4,20,13) 37.9305 -DE/DX = 0.0 ! ! D44 D(3,4,20,21) 161.8289 -DE/DX = 0.0 ! ! D45 D(3,4,20,22) -69.5229 -DE/DX = 0.0 ! ! D46 D(8,4,20,13) 159.4311 -DE/DX = 0.0 ! ! D47 D(8,4,20,21) -76.6705 -DE/DX = 0.0 ! ! D48 D(8,4,20,22) 51.9777 -DE/DX = 0.0 ! ! D49 D(9,4,20,13) -85.6556 -DE/DX = 0.0 ! ! D50 D(9,4,20,21) 38.2428 -DE/DX = 0.0 ! ! D51 D(9,4,20,22) 166.891 -DE/DX = 0.0 ! ! D52 D(14,13,16,3) -176.5038 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -71.8147 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 87.313 -DE/DX = 0.0 ! ! D55 D(15,13,16,3) -56.8702 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 47.8189 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -153.0534 -DE/DX = 0.0 ! ! D58 D(20,13,16,3) 67.8796 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) 172.5687 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) -28.3036 -DE/DX = 0.0 ! ! D61 D(14,13,20,4) 176.5073 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 71.8185 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -87.3124 -DE/DX = 0.0 ! ! D64 D(15,13,20,4) 56.8738 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -47.8151 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 153.0541 -DE/DX = 0.0 ! ! D67 D(16,13,20,4) -67.8767 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) -172.5656 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) 28.3036 -DE/DX = 0.0 ! ! D70 D(3,16,18,19) 99.5496 -DE/DX = 0.0 ! ! D71 D(3,16,18,22) -75.0121 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) -166.5074 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) 18.9309 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) -8.374 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) 177.0644 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) -0.0002 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) 174.5735 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) -174.5728 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.001 -DE/DX = 0.0 ! ! D80 D(4,20,22,18) 75.0093 -DE/DX = 0.0 ! ! D81 D(4,20,22,23) -99.5536 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) -18.9306 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) 166.5065 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) -177.0671 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) 8.37 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200708 0.666633 0.405024 2 6 0 2.200734 -0.666524 0.405044 3 6 0 0.025109 -0.698293 -0.916406 4 6 0 0.025071 0.698274 -0.916412 5 1 0 2.990639 1.264843 0.866154 6 1 0 2.990687 -1.264689 0.866198 7 1 0 -0.494550 -1.246479 -1.706884 8 1 0 -0.494670 1.246429 -1.706858 9 6 0 1.106185 1.465380 -0.242200 10 6 0 1.106257 -1.465335 -0.242177 11 8 0 1.129947 -2.679057 -0.213901 12 8 0 1.129806 2.679103 -0.213924 13 6 0 -1.081092 -0.000044 1.413201 14 1 0 -1.687235 -0.000104 2.345603 15 1 0 -0.033866 -0.000007 1.744469 16 6 0 -1.493909 -1.157538 0.518767 17 1 0 -1.257936 -2.183953 0.749698 18 6 0 -2.565141 -0.705594 -0.278141 19 1 0 -3.216064 -1.329907 -0.865805 20 6 0 -1.493986 1.157476 0.518839 21 1 0 -1.258039 2.183890 0.749809 22 6 0 -2.565188 0.705515 -0.278101 23 1 0 -3.216159 1.329823 -0.865715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333157 0.000000 3 C 2.888327 2.545699 0.000000 4 C 2.545700 2.888326 1.396567 0.000000 5 H 1.092926 2.136996 3.978164 3.506157 0.000000 6 H 2.136996 1.092927 3.506157 3.978165 2.529532 7 H 3.922317 3.472916 1.093348 2.162618 5.007375 8 H 3.472934 3.922336 2.162621 1.093348 4.332218 9 C 1.501625 2.482333 2.510928 1.487219 2.195411 10 C 2.482334 1.501624 1.487219 2.510928 3.497594 11 O 3.566965 2.362195 2.374364 3.622242 4.492554 12 O 2.362195 3.566963 3.622242 2.374366 2.574762 13 C 3.497298 3.497279 2.671760 2.671767 4.298627 14 H 4.396190 4.396156 3.749706 3.749729 5.066692 15 H 2.689209 2.689190 2.751606 2.751610 3.393952 16 C 4.121982 3.728862 2.139636 2.794830 5.108794 17 H 4.495204 3.792595 2.574741 3.567809 5.473403 18 C 5.006300 4.814752 2.667739 3.014537 6.004892 19 H 5.911226 5.603288 3.302529 3.823746 6.946623 20 C 3.728893 4.122000 2.794898 2.139707 4.499335 21 H 3.792608 4.495201 3.567873 2.574824 4.348500 22 C 4.814762 5.006315 3.014589 2.667758 5.699946 23 H 5.603307 5.911257 3.823826 3.302574 6.444217 6 7 8 9 10 6 H 0.000000 7 H 4.332200 0.000000 8 H 5.007399 2.492908 0.000000 9 C 3.497595 3.473015 2.180802 0.000000 10 C 2.195411 2.180791 3.473028 2.930715 0.000000 11 O 2.574763 2.630640 4.503081 4.144602 1.214282 12 O 4.492554 4.503072 2.630652 1.214282 4.144601 13 C 4.298596 3.410654 3.410624 3.109984 3.109960 14 H 5.066633 4.404384 4.404372 4.080143 4.080086 15 H 3.393921 3.698346 3.698324 2.719178 2.719160 16 C 4.499310 2.441342 3.425046 3.770843 2.726653 17 H 4.348496 2.737957 4.287746 4.459884 2.662637 18 C 5.699941 2.573171 3.184097 4.265332 3.749355 19 H 6.444210 2.849739 3.840685 5.185012 4.369177 20 C 5.108800 3.425159 2.441367 2.726697 3.770881 21 H 5.473383 4.287853 2.738024 2.662685 4.459907 22 C 6.004904 3.184218 2.573126 3.749355 4.265371 23 H 6.946650 3.840840 2.849733 4.369188 5.185074 11 12 13 14 15 11 O 0.000000 12 O 5.358160 0.000000 13 C 3.835787 3.835809 0.000000 14 H 4.654499 4.654573 1.112107 0.000000 15 H 3.516672 3.516684 1.098372 1.759259 0.000000 16 C 3.120327 4.705373 1.519942 2.171257 2.230235 17 H 2.622143 5.502653 2.289316 2.738687 2.693982 18 C 4.189553 5.011280 2.358143 2.855253 3.316045 19 H 4.597064 5.948420 3.394188 3.797214 4.325338 20 C 4.705414 3.120349 1.519940 2.171268 2.230221 21 H 5.502678 2.622179 2.289316 2.738722 2.693948 22 C 5.011334 4.189528 2.358147 2.855262 3.316043 23 H 5.948497 4.597043 3.394188 3.797220 4.325332 16 17 18 19 20 16 C 0.000000 17 H 1.078212 0.000000 18 C 1.409558 2.225036 0.000000 19 H 2.216431 2.678341 1.076483 0.000000 20 C 2.315014 3.357702 2.292069 3.327141 0.000000 21 H 3.357701 4.367843 3.333814 4.334840 1.078213 22 C 2.292074 3.333812 1.411109 2.216298 1.409559 23 H 3.327146 4.334838 2.216301 2.659730 2.216433 21 22 23 21 H 0.000000 22 C 2.225046 0.000000 23 H 2.678354 1.076482 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 2.231259 0.666634 0.393299 2 6 0 2.231285 -0.666523 0.393319 3 6 0 0.055660 -0.698292 -0.928131 4 6 0 0.055622 0.698275 -0.928137 5 1 0 3.021190 1.264844 0.854429 6 1 0 3.021238 -1.264688 0.854473 7 1 0 -0.463999 -1.246478 -1.718609 8 1 0 -0.464119 1.246430 -1.718583 9 6 0 1.136736 1.465381 -0.253925 10 6 0 1.136808 -1.465334 -0.253902 11 8 0 1.160498 -2.679056 -0.225626 12 8 0 1.160357 2.679104 -0.225649 13 6 0 -1.050541 -0.000043 1.401476 14 1 0 -1.656684 -0.000103 2.333878 15 1 0 -0.003315 -0.000006 1.732744 16 6 0 -1.463358 -1.157537 0.507042 17 1 0 -1.227385 -2.183952 0.737973 18 6 0 -2.534590 -0.705593 -0.289866 19 1 0 -3.185513 -1.329906 -0.877530 20 6 0 -1.463435 1.157477 0.507114 21 1 0 -1.227488 2.183891 0.738084 22 6 0 -2.534637 0.705516 -0.289826 23 1 0 -3.185608 1.329824 -0.877440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358931 0.9441260 0.6128343 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C11H10O2|CL8614|17-Nov-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,2.20070849,0.66663311,0.40502438 |C,2.20073449,-0.66652389,0.40504438|C,0.02510949,-0.69829289,-0.91640 562|C,0.02507149,0.69827411,-0.91641162|H,2.99063949,1.26484311,0.8661 5438|H,2.99068749,-1.26468889,0.86619838|H,-0.49454951,-1.24647889,-1. 70688362|H,-0.49466951,1.24642911,-1.70685762|C,1.10618549,1.46538011, -0.24219962|C,1.10625749,-1.46533489,-0.24217662|O,1.12994749,-2.67905 689,-0.21390062|O,1.12980649,2.67910311,-0.21392362|C,-1.08109151,-0.0 0004389,1.41320138|H,-1.68723451,-0.00010389,2.34560338|H,-0.03386551, -0.00000689,1.74446938|C,-1.49390851,-1.15753789,0.51876738|H,-1.25793 551,-2.18395289,0.74969838|C,-2.56514051,-0.70559389,-0.27814062|H,-3. 21606351,-1.32990689,-0.86580462|C,-1.49398551,1.15747611,0.51883938|H ,-1.25803851,2.18389011,0.74980938|C,-2.56518751,0.70551511,-0.2781006 2|H,-3.21615851,1.32982311,-0.86571462||Version=EM64W-G09RevD.01|State =1-A|HF=0.0485272|RMSD=5.002e-009|RMSF=2.293e-006|Dipole=-0.7101116,-0 .0000438,0.4289087|PG=C01 [X(C11H10O2)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 19:04:11 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\cl8614\Computational Lab Y3\Exercise 2\TS_IRC_JMOL_Cp_benzoquinone_TS_PM6_cl8614_EXO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.20070849,0.66663311,0.40502438 C,0,2.20073449,-0.66652389,0.40504438 C,0,0.02510949,-0.69829289,-0.91640562 C,0,0.02507149,0.69827411,-0.91641162 H,0,2.99063949,1.26484311,0.86615438 H,0,2.99068749,-1.26468889,0.86619838 H,0,-0.49454951,-1.24647889,-1.70688362 H,0,-0.49466951,1.24642911,-1.70685762 C,0,1.10618549,1.46538011,-0.24219962 C,0,1.10625749,-1.46533489,-0.24217662 O,0,1.12994749,-2.67905689,-0.21390062 O,0,1.12980649,2.67910311,-0.21392362 C,0,-1.08109151,-0.00004389,1.41320138 H,0,-1.68723451,-0.00010389,2.34560338 H,0,-0.03386551,-0.00000689,1.74446938 C,0,-1.49390851,-1.15753789,0.51876738 H,0,-1.25793551,-2.18395289,0.74969838 C,0,-2.56514051,-0.70559389,-0.27814062 H,0,-3.21606351,-1.32990689,-0.86580462 C,0,-1.49398551,1.15747611,0.51883938 H,0,-1.25803851,2.18389011,0.74980938 C,0,-2.56518751,0.70551511,-0.27810062 H,0,-3.21615851,1.32982311,-0.86571462 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3332 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5016 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.5016 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3966 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4872 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.1396 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.4872 calculate D2E/DX2 analytically ! ! R12 R(4,20) 2.1397 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.2143 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.2143 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1121 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0984 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(2,1,5) 123.1838 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 122.1368 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 114.6787 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 123.1837 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.1369 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 114.6786 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.0905 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 121.0495 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 102.3933 calculate D2E/DX2 analytically ! ! A10 A(7,3,10) 114.5 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 92.2869 calculate D2E/DX2 analytically ! ! A12 A(10,3,16) 95.8148 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 120.0907 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 121.0494 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 102.3936 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.5009 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 92.2846 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 95.814 calculate D2E/DX2 analytically ! ! A19 A(1,9,4) 116.8008 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 120.4949 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 122.7013 calculate D2E/DX2 analytically ! ! A22 A(2,10,3) 116.8008 calculate D2E/DX2 analytically ! ! A23 A(2,10,11) 120.495 calculate D2E/DX2 analytically ! ! A24 A(3,10,11) 122.7012 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 105.4737 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 110.2002 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 110.2011 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 115.8782 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 115.8772 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.2016 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 92.2031 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 101.1053 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 95.2501 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 122.648 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 107.1536 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 126.3445 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.6072 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.7015 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4471 calculate D2E/DX2 analytically ! ! A40 A(4,20,13) 92.2008 calculate D2E/DX2 analytically ! ! A41 A(4,20,21) 101.1064 calculate D2E/DX2 analytically ! ! A42 A(4,20,22) 95.248 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 122.6479 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 107.1539 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 126.3454 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.7011 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4475 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.6074 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,6) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -179.6767 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 179.6782 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) 0.0012 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,4) -1.2976 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,12) 179.3254 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,4) 178.4057 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,12) -0.9714 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,3) 1.2961 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) -179.3277 calculate D2E/DX2 analytically ! ! D11 D(6,2,10,3) -178.4064 calculate D2E/DX2 analytically ! ! D12 D(6,2,10,11) 0.9698 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,8) 0.0039 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,9) -155.2699 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,20) 100.0538 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) 155.2744 calculate D2E/DX2 analytically ! ! D17 D(10,3,4,9) 0.0006 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,20) -104.6756 calculate D2E/DX2 analytically ! ! D19 D(16,3,4,8) -100.0486 calculate D2E/DX2 analytically ! ! D20 D(16,3,4,9) 104.6776 calculate D2E/DX2 analytically ! ! D21 D(16,3,4,20) 0.0014 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,2) -1.282 calculate D2E/DX2 analytically ! ! D23 D(4,3,10,11) 179.3568 calculate D2E/DX2 analytically ! ! D24 D(7,3,10,2) 155.279 calculate D2E/DX2 analytically ! ! D25 D(7,3,10,11) -24.0821 calculate D2E/DX2 analytically ! ! D26 D(16,3,10,2) -109.5292 calculate D2E/DX2 analytically ! ! D27 D(16,3,10,11) 71.1096 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) -37.9332 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -161.8321 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) 69.5203 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,13) -159.4342 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,17) 76.6669 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,18) -51.9808 calculate D2E/DX2 analytically ! ! D34 D(10,3,16,13) 85.6531 calculate D2E/DX2 analytically ! ! D35 D(10,3,16,17) -38.2458 calculate D2E/DX2 analytically ! ! D36 D(10,3,16,18) -166.8934 calculate D2E/DX2 analytically ! ! D37 D(3,4,9,1) 1.2816 calculate D2E/DX2 analytically ! ! D38 D(3,4,9,12) -179.3562 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,1) -155.2824 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 24.0798 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,1) 109.5287 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,12) -71.1091 calculate D2E/DX2 analytically ! ! D43 D(3,4,20,13) 37.9305 calculate D2E/DX2 analytically ! ! D44 D(3,4,20,21) 161.8289 calculate D2E/DX2 analytically ! ! D45 D(3,4,20,22) -69.5229 calculate D2E/DX2 analytically ! ! D46 D(8,4,20,13) 159.4311 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,21) -76.6705 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,22) 51.9777 calculate D2E/DX2 analytically ! ! D49 D(9,4,20,13) -85.6556 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,21) 38.2428 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,22) 166.891 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,3) -176.5038 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -71.8147 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 87.313 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,3) -56.8702 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 47.8189 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -153.0534 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,3) 67.8796 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) 172.5687 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) -28.3036 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,4) 176.5073 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 71.8185 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -87.3124 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,4) 56.8738 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -47.8151 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 153.0541 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,4) -67.8767 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) -172.5656 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) 28.3036 calculate D2E/DX2 analytically ! ! D70 D(3,16,18,19) 99.5496 calculate D2E/DX2 analytically ! ! D71 D(3,16,18,22) -75.0121 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) -166.5074 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) 18.9309 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) -8.374 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) 177.0644 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) -0.0002 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) 174.5735 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) -174.5728 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.001 calculate D2E/DX2 analytically ! ! D80 D(4,20,22,18) 75.0093 calculate D2E/DX2 analytically ! ! D81 D(4,20,22,23) -99.5536 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) -18.9306 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) 166.5065 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) -177.0671 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) 8.37 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 2.200708 0.666633 0.405024 2 6 0 2.200734 -0.666524 0.405044 3 6 0 0.025109 -0.698293 -0.916406 4 6 0 0.025071 0.698274 -0.916412 5 1 0 2.990639 1.264843 0.866154 6 1 0 2.990687 -1.264689 0.866198 7 1 0 -0.494550 -1.246479 -1.706884 8 1 0 -0.494670 1.246429 -1.706858 9 6 0 1.106185 1.465380 -0.242200 10 6 0 1.106257 -1.465335 -0.242177 11 8 0 1.129947 -2.679057 -0.213901 12 8 0 1.129806 2.679103 -0.213924 13 6 0 -1.081092 -0.000044 1.413201 14 1 0 -1.687235 -0.000104 2.345603 15 1 0 -0.033866 -0.000007 1.744469 16 6 0 -1.493909 -1.157538 0.518767 17 1 0 -1.257936 -2.183953 0.749698 18 6 0 -2.565141 -0.705594 -0.278141 19 1 0 -3.216064 -1.329907 -0.865805 20 6 0 -1.493986 1.157476 0.518839 21 1 0 -1.258039 2.183890 0.749809 22 6 0 -2.565188 0.705515 -0.278101 23 1 0 -3.216159 1.329823 -0.865715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333157 0.000000 3 C 2.888327 2.545699 0.000000 4 C 2.545700 2.888326 1.396567 0.000000 5 H 1.092926 2.136996 3.978164 3.506157 0.000000 6 H 2.136996 1.092927 3.506157 3.978165 2.529532 7 H 3.922317 3.472916 1.093348 2.162618 5.007375 8 H 3.472934 3.922336 2.162621 1.093348 4.332218 9 C 1.501625 2.482333 2.510928 1.487219 2.195411 10 C 2.482334 1.501624 1.487219 2.510928 3.497594 11 O 3.566965 2.362195 2.374364 3.622242 4.492554 12 O 2.362195 3.566963 3.622242 2.374366 2.574762 13 C 3.497298 3.497279 2.671760 2.671767 4.298627 14 H 4.396190 4.396156 3.749706 3.749729 5.066692 15 H 2.689209 2.689190 2.751606 2.751610 3.393952 16 C 4.121982 3.728862 2.139636 2.794830 5.108794 17 H 4.495204 3.792595 2.574741 3.567809 5.473403 18 C 5.006300 4.814752 2.667739 3.014537 6.004892 19 H 5.911226 5.603288 3.302529 3.823746 6.946623 20 C 3.728893 4.122000 2.794898 2.139707 4.499335 21 H 3.792608 4.495201 3.567873 2.574824 4.348500 22 C 4.814762 5.006315 3.014589 2.667758 5.699946 23 H 5.603307 5.911257 3.823826 3.302574 6.444217 6 7 8 9 10 6 H 0.000000 7 H 4.332200 0.000000 8 H 5.007399 2.492908 0.000000 9 C 3.497595 3.473015 2.180802 0.000000 10 C 2.195411 2.180791 3.473028 2.930715 0.000000 11 O 2.574763 2.630640 4.503081 4.144602 1.214282 12 O 4.492554 4.503072 2.630652 1.214282 4.144601 13 C 4.298596 3.410654 3.410624 3.109984 3.109960 14 H 5.066633 4.404384 4.404372 4.080143 4.080086 15 H 3.393921 3.698346 3.698324 2.719178 2.719160 16 C 4.499310 2.441342 3.425046 3.770843 2.726653 17 H 4.348496 2.737957 4.287746 4.459884 2.662637 18 C 5.699941 2.573171 3.184097 4.265332 3.749355 19 H 6.444210 2.849739 3.840685 5.185012 4.369177 20 C 5.108800 3.425159 2.441367 2.726697 3.770881 21 H 5.473383 4.287853 2.738024 2.662685 4.459907 22 C 6.004904 3.184218 2.573126 3.749355 4.265371 23 H 6.946650 3.840840 2.849733 4.369188 5.185074 11 12 13 14 15 11 O 0.000000 12 O 5.358160 0.000000 13 C 3.835787 3.835809 0.000000 14 H 4.654499 4.654573 1.112107 0.000000 15 H 3.516672 3.516684 1.098372 1.759259 0.000000 16 C 3.120327 4.705373 1.519942 2.171257 2.230235 17 H 2.622143 5.502653 2.289316 2.738687 2.693982 18 C 4.189553 5.011280 2.358143 2.855253 3.316045 19 H 4.597064 5.948420 3.394188 3.797214 4.325338 20 C 4.705414 3.120349 1.519940 2.171268 2.230221 21 H 5.502678 2.622179 2.289316 2.738722 2.693948 22 C 5.011334 4.189528 2.358147 2.855262 3.316043 23 H 5.948497 4.597043 3.394188 3.797220 4.325332 16 17 18 19 20 16 C 0.000000 17 H 1.078212 0.000000 18 C 1.409558 2.225036 0.000000 19 H 2.216431 2.678341 1.076483 0.000000 20 C 2.315014 3.357702 2.292069 3.327141 0.000000 21 H 3.357701 4.367843 3.333814 4.334840 1.078213 22 C 2.292074 3.333812 1.411109 2.216298 1.409559 23 H 3.327146 4.334838 2.216301 2.659730 2.216433 21 22 23 21 H 0.000000 22 C 2.225046 0.000000 23 H 2.678354 1.076482 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 2.231259 0.666634 0.393299 2 6 0 2.231285 -0.666523 0.393319 3 6 0 0.055660 -0.698292 -0.928131 4 6 0 0.055622 0.698275 -0.928137 5 1 0 3.021190 1.264844 0.854429 6 1 0 3.021238 -1.264688 0.854473 7 1 0 -0.463999 -1.246478 -1.718609 8 1 0 -0.464119 1.246430 -1.718583 9 6 0 1.136736 1.465381 -0.253925 10 6 0 1.136808 -1.465334 -0.253902 11 8 0 1.160498 -2.679056 -0.225626 12 8 0 1.160357 2.679104 -0.225649 13 6 0 -1.050541 -0.000043 1.401476 14 1 0 -1.656684 -0.000103 2.333878 15 1 0 -0.003315 -0.000006 1.732744 16 6 0 -1.463358 -1.157537 0.507042 17 1 0 -1.227385 -2.183952 0.737973 18 6 0 -2.534590 -0.705593 -0.289866 19 1 0 -3.185513 -1.329906 -0.877530 20 6 0 -1.463435 1.157477 0.507114 21 1 0 -1.227488 2.183891 0.738084 22 6 0 -2.534637 0.705516 -0.289826 23 1 0 -3.185608 1.329824 -0.877440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358931 0.9441260 0.6128343 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.216468263160 1.259755408410 0.743227459959 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 4.216517300909 -1.259546213731 0.743265254482 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 0.105181880783 -1.319580768000 -1.753913343820 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 0.105110170845 1.319548388229 -1.753924682177 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 H5 Shell 5 S 6 bf 17 - 17 5.709221559723 2.390208421997 1.614636871617 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 H6 Shell 6 S 6 bf 18 - 18 5.709312086077 -2.389914302377 1.614720019567 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 H7 Shell 7 S 6 bf 19 - 19 -0.876831350824 -2.355502140800 -3.247700277891 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 20 - 20 -0.877057940072 2.355411253688 -3.247651145012 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 C9 Shell 9 SP 6 bf 21 - 24 2.148119604012 2.769168565977 -0.479848646671 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 C10 Shell 10 SP 6 bf 25 - 28 2.148255455166 -2.769080157568 -0.479805182970 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 O11 Shell 11 SP 6 bf 29 - 32 2.193022980646 -5.062682340717 -0.426371286837 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 2.192756911605 5.062772635476 -0.426414750538 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 -1.985235007316 -0.000081306503 2.648405883434 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 -3.130679274686 -0.000194646818 4.410390309188 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 -0.006264668076 -0.000011461363 3.274411680022 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 -2.765346162912 -2.187427937504 0.958170579492 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 -2.319421891398 -4.127071203028 1.394566925086 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 -4.789681235445 -1.333377473663 -0.547767293614 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 -6.019747483591 -2.513158018415 -1.658291311770 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 -2.765491506631 2.187314516298 0.958306639774 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 -2.319616221512 4.126955858421 1.394776684686 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 -4.789769951881 1.333232079991 -0.547691704568 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 -6.019926817782 2.513003269012 -1.658121236418 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 434.6473267182 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\cl8614\Computational Lab Y3\Exercise 2\TS_IRC_JMOL_Cp_benzoquinone_TS_PM6_cl8614_EXO.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) = 0.485271849309E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-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=4.48D-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 -1.17772 -1.14759 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92814 -0.92757 -0.88869 -0.80574 -0.78191 Alpha occ. eigenvalues -- -0.73767 -0.70103 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61736 -0.60449 -0.55874 -0.54742 -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 0.17070 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 -1.17772 -1.14759 -1.07606 -0.97691 1 1 C 1S -0.07215 0.12913 0.04367 0.42104 -0.36954 2 1PX 0.03358 -0.05729 -0.01434 -0.06722 -0.05595 3 1PY -0.07201 0.02163 -0.03798 -0.13086 0.11217 4 1PZ 0.01950 -0.03103 -0.00253 -0.04048 -0.03676 5 2 C 1S 0.07250 0.12894 0.04367 0.42104 -0.36954 6 1PX -0.03373 -0.05720 -0.01434 -0.06723 -0.05595 7 1PY -0.07207 -0.02144 0.03798 0.13085 -0.11218 8 1PZ -0.01958 -0.03098 -0.00253 -0.04048 -0.03676 9 3 C 1S 0.07298 0.15528 0.17320 0.24038 0.43535 10 1PX 0.03407 0.03976 -0.04147 0.10052 0.01059 11 1PY -0.06921 -0.01742 0.06634 0.07116 0.10497 12 1PZ 0.02116 0.04297 0.03384 0.03329 -0.02689 13 4 C 1S -0.07257 0.15547 0.17320 0.24037 0.43533 14 1PX -0.03396 0.03985 -0.04147 0.10053 0.01059 15 1PY -0.06917 0.01760 -0.06634 -0.07116 -0.10498 16 1PZ -0.02105 0.04302 0.03384 0.03329 -0.02689 17 5 H 1S -0.03614 0.04352 0.00412 0.12499 -0.16281 18 6 H 1S 0.03626 0.04342 0.00412 0.12499 -0.16281 19 7 H 1S 0.03536 0.05786 0.06597 0.05626 0.17747 20 8 H 1S -0.03520 0.05795 0.06597 0.05626 0.17746 21 9 C 1S -0.33153 0.35268 -0.03800 0.20196 0.05588 22 1PX -0.00365 -0.00558 -0.03679 0.03279 -0.17369 23 1PY -0.22866 0.16979 -0.15047 -0.23632 -0.03759 24 1PZ -0.00577 0.00525 -0.00682 0.01113 -0.11295 25 10 C 1S 0.33247 0.35180 -0.03800 0.20196 0.05590 26 1PX 0.00364 -0.00558 -0.03680 0.03278 -0.17370 27 1PY -0.22912 -0.16918 0.15047 0.23632 0.03759 28 1PZ 0.00579 0.00524 -0.00682 0.01113 -0.11296 29 11 O 1S 0.50084 0.44434 -0.22666 -0.20985 -0.03771 30 1PX -0.00521 -0.00741 -0.00846 0.01061 -0.05362 31 1PY 0.24443 0.23011 -0.07822 0.00433 0.01004 32 1PZ -0.00529 -0.00457 0.00184 0.00407 -0.03548 33 12 O 1S -0.49965 0.44567 -0.22666 -0.20985 -0.03769 34 1PX 0.00517 -0.00741 -0.00846 0.01061 -0.05362 35 1PY 0.24381 -0.23077 0.07822 -0.00433 -0.01005 36 1PZ 0.00528 -0.00459 0.00184 0.00407 -0.03548 37 13 C 1S 0.00016 0.12113 0.34284 -0.09448 -0.08522 38 1PX -0.00001 -0.00808 -0.06258 0.06229 0.04361 39 1PY -0.01153 0.00002 0.00000 0.00000 -0.00001 40 1PZ -0.00006 -0.04261 -0.11670 0.02972 -0.01106 41 14 H 1S 0.00005 0.04066 0.12416 -0.04564 -0.05311 42 15 H 1S 0.00007 0.05488 0.11616 0.00801 -0.02388 43 16 C 1S 0.02288 0.12126 0.34038 -0.11991 -0.04895 44 1PX 0.01129 0.00530 -0.04266 0.06003 0.06820 45 1PY -0.00689 0.03911 0.13869 -0.04528 -0.03088 46 1PZ -0.00533 -0.00932 -0.01966 0.00132 -0.03360 47 17 H 1S 0.01961 0.04542 0.09226 -0.02951 -0.00245 48 18 C 1S 0.00637 0.09696 0.33525 -0.17119 -0.11979 49 1PX 0.00482 0.03753 0.10497 -0.02745 0.01133 50 1PY -0.00470 0.02311 0.08653 -0.04384 -0.03674 51 1PZ 0.00074 0.02186 0.07307 -0.03458 -0.03226 52 19 H 1S 0.00288 0.02465 0.08783 -0.05081 -0.03914 53 20 C 1S -0.02256 0.12132 0.34038 -0.11992 -0.04900 54 1PX -0.01127 0.00533 -0.04265 0.06002 0.06819 55 1PY -0.00699 -0.03909 -0.13869 0.04528 0.03088 56 1PZ 0.00531 -0.00934 -0.01966 0.00132 -0.03359 57 21 H 1S -0.01949 0.04547 0.09225 -0.02951 -0.00248 58 22 C 1S -0.00612 0.09698 0.33525 -0.17119 -0.11981 59 1PX -0.00472 0.03755 0.10497 -0.02746 0.01132 60 1PY -0.00477 -0.02309 -0.08653 0.04384 0.03673 61 1PZ -0.00069 0.02186 0.07306 -0.03458 -0.03226 62 23 H 1S -0.00282 0.02466 0.08783 -0.05081 -0.03915 6 7 8 9 10 O O O O O Eigenvalues -- -0.92814 -0.92757 -0.88869 -0.80574 -0.78191 1 1 C 1S -0.07263 -0.03873 -0.23883 -0.28387 -0.15253 2 1PX 0.03737 -0.01071 0.06730 -0.01095 -0.22775 3 1PY -0.04985 0.01207 -0.17282 -0.21111 0.17236 4 1PZ 0.02001 0.01055 0.04142 -0.00884 -0.13180 5 2 C 1S 0.07263 -0.03879 0.23882 0.28386 -0.15254 6 1PX -0.03737 -0.01067 -0.06730 0.01095 -0.22774 7 1PY -0.04985 -0.01203 -0.17283 -0.21112 -0.17236 8 1PZ -0.01999 0.01057 -0.04142 0.00884 -0.13180 9 3 C 1S 0.19886 -0.06038 0.13903 -0.28454 -0.18010 10 1PX 0.01077 0.00709 0.09528 -0.02672 0.20151 11 1PY -0.13474 -0.01542 -0.09099 0.19867 -0.15231 12 1PZ 0.03765 0.04848 0.02917 0.01730 0.14845 13 4 C 1S -0.19897 -0.06021 -0.13904 0.28455 -0.18011 14 1PX -0.01076 0.00709 -0.09526 0.02670 0.20151 15 1PY -0.13472 0.01554 -0.09100 0.19866 0.15232 16 1PZ -0.03760 0.04851 -0.02917 -0.01730 0.14845 17 5 H 1S -0.02724 -0.01582 -0.11912 -0.19803 -0.14116 18 6 H 1S 0.02724 -0.01584 0.11912 0.19803 -0.14116 19 7 H 1S 0.11234 -0.04908 0.04546 -0.18051 -0.15672 20 8 H 1S -0.11240 -0.04898 -0.04546 0.18051 -0.15672 21 9 C 1S -0.17057 -0.01375 -0.30765 0.02224 0.29644 22 1PX 0.06599 -0.01472 -0.04969 -0.28179 0.01674 23 1PY 0.12713 0.00603 0.18537 -0.00039 -0.09979 24 1PZ 0.02353 0.02091 -0.01340 -0.18166 0.01469 25 10 C 1S 0.17054 -0.01390 0.30765 -0.02223 0.29644 26 1PX -0.06599 -0.01466 0.04968 0.28179 0.01673 27 1PY 0.12711 -0.00614 0.18538 -0.00038 0.09979 28 1PZ -0.02350 0.02093 0.01340 0.18167 0.01468 29 11 O 1S -0.19105 -0.00105 -0.27102 0.00638 -0.24365 30 1PX -0.03027 -0.00751 0.02477 0.13695 0.00595 31 1PY 0.04329 -0.00452 0.10900 -0.00497 0.18155 32 1PZ -0.00716 0.01024 0.00419 0.09002 0.00416 33 12 O 1S 0.19105 -0.00122 0.27101 -0.00639 -0.24365 34 1PX 0.03027 -0.00754 -0.02478 -0.13695 0.00596 35 1PY 0.04330 0.00448 0.10899 -0.00498 -0.18155 36 1PZ 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0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.04205 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 1.04205 62 23 H 1S 0.00000 0.84192 Gross orbital populations: 1 1 1 C 1S 1.14336 2 1PX 1.06551 3 1PY 1.02462 4 1PZ 1.00740 5 2 C 1S 1.14336 6 1PX 1.06551 7 1PY 1.02462 8 1PZ 1.00741 9 3 C 1S 1.13509 10 1PX 1.04141 11 1PY 1.01062 12 1PZ 1.08461 13 4 C 1S 1.13509 14 1PX 1.04143 15 1PY 1.01061 16 1PZ 1.08462 17 5 H 1S 0.81719 18 6 H 1S 0.81719 19 7 H 1S 0.82049 20 8 H 1S 0.82048 21 9 C 1S 1.10408 22 1PX 0.82482 23 1PY 0.83489 24 1PZ 0.71529 25 10 C 1S 1.10408 26 1PX 0.82482 27 1PY 0.83489 28 1PZ 0.71529 29 11 O 1S 1.85484 30 1PX 1.76883 31 1PY 1.29610 32 1PZ 1.55179 33 12 O 1S 1.85483 34 1PX 1.76883 35 1PY 1.29610 36 1PZ 1.55179 37 13 C 1S 1.09713 38 1PX 1.15196 39 1PY 1.00735 40 1PZ 1.06647 41 14 H 1S 0.82193 42 15 H 1S 0.83579 43 16 C 1S 1.13910 44 1PX 0.95160 45 1PY 1.03476 46 1PZ 0.92459 47 17 H 1S 0.84481 48 18 C 1S 1.11770 49 1PX 1.00225 50 1PY 1.00996 51 1PZ 1.04205 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 1.04205 62 23 H 1S 0.84192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.240895 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240902 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.817195 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817194 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820485 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.479072 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.479074 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.471549 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471552 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.322909 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821933 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835793 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.050053 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844807 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171954 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.841923 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.050043 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844807 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.171960 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.841922 Mulliken charges: 1 1 C -0.240895 2 C -0.240902 3 C -0.271732 4 C -0.271758 5 H 0.182805 6 H 0.182806 7 H 0.179513 8 H 0.179515 9 C 0.520928 10 C 0.520926 11 O -0.471549 12 O -0.471552 13 C -0.322909 14 H 0.178067 15 H 0.164207 16 C -0.050053 17 H 0.155193 18 C -0.171954 19 H 0.158077 20 C -0.050043 21 H 0.155193 22 C -0.171960 23 H 0.158078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058090 2 C -0.058096 3 C -0.092219 4 C -0.092242 9 C 0.520928 10 C 0.520926 11 O -0.471549 12 O -0.471552 13 C 0.019365 16 C 0.105140 18 C -0.013877 20 C 0.105150 22 C -0.013882 APT charges: 1 1 C -0.425974 2 C -0.425987 3 C -0.362177 4 C -0.362289 5 H 0.204545 6 H 0.204547 7 H 0.137912 8 H 0.137918 9 C 1.239676 10 C 1.239637 11 O -0.772366 12 O -0.772375 13 C -0.386466 14 H 0.196719 15 H 0.152671 16 C -0.166678 17 H 0.145301 18 C -0.185776 19 H 0.204113 20 C -0.166614 21 H 0.145290 22 C -0.185794 23 H 0.204112 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.221429 2 C -0.221440 3 C -0.224265 4 C -0.224371 9 C 1.239676 10 C 1.239637 11 O -0.772366 12 O -0.772375 13 C -0.037077 16 C -0.021376 18 C 0.018336 20 C -0.021324 22 C 0.018318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8049 Y= -0.0001 Z= 1.0902 Tot= 2.1086 N-N= 4.346473267182D+02 E-N=-7.838207946017D+02 KE=-4.140645070271D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178541 -0.973225 2 O -1.177719 -1.014099 3 O -1.147588 -1.121081 4 O -1.076060 -1.040574 5 O -0.976912 -0.987386 6 O -0.928143 -0.924328 7 O -0.927574 -0.954780 8 O -0.888691 -0.850340 9 O -0.805736 -0.790631 10 O -0.781906 -0.736021 11 O -0.737670 -0.752781 12 O -0.701032 -0.720804 13 O -0.660243 -0.653652 14 O -0.631757 -0.569856 15 O -0.624032 -0.542941 16 O -0.617356 -0.582638 17 O -0.604488 -0.568942 18 O -0.558737 -0.552730 19 O -0.547416 -0.420049 20 O -0.542957 -0.474896 21 O -0.527863 -0.446573 22 O -0.509774 -0.470154 23 O -0.507671 -0.429566 24 O -0.502582 -0.484957 25 O -0.500083 -0.478130 26 O -0.493358 -0.485036 27 O -0.480054 -0.474114 28 O -0.444434 -0.466129 29 O -0.420233 -0.388626 30 O -0.395018 -0.263747 31 O -0.377734 -0.302387 32 O -0.362128 -0.392613 33 O -0.349684 -0.389438 34 V -0.060570 -0.289641 35 V -0.012136 -0.306991 36 V -0.005642 -0.297361 37 V 0.024030 -0.227887 38 V 0.046440 -0.257760 39 V 0.070103 -0.242713 40 V 0.090780 -0.245571 41 V 0.108209 -0.239092 42 V 0.114048 -0.226672 43 V 0.118653 -0.206575 44 V 0.129696 -0.226552 45 V 0.135993 -0.179047 46 V 0.140905 -0.129262 47 V 0.151733 -0.187371 48 V 0.160550 -0.069394 49 V 0.166851 -0.242145 50 V 0.170695 -0.197339 51 V 0.181449 -0.266743 52 V 0.182987 -0.265752 53 V 0.192465 -0.262829 54 V 0.192633 -0.132347 55 V 0.199833 -0.261523 56 V 0.201222 -0.272686 57 V 0.202066 -0.268036 58 V 0.205892 -0.266936 59 V 0.209472 -0.273620 60 V 0.210476 -0.261042 61 V 0.212729 -0.256665 62 V 0.213163 -0.217308 Total kinetic energy from orbitals=-4.140645070271D+01 Exact polarizability: 117.002 0.000 145.816 4.423 0.000 58.424 Approx polarizability: 84.447 0.000 130.763 5.954 0.001 44.231 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 --- -815.7459 -2.1745 -0.9299 -0.5898 -0.0150 1.6095 Low frequencies --- 2.2356 58.3416 77.6805 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 49.4648832 39.4808918 89.8780539 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 -- -815.7459 58.3415 77.6805 Red. masses -- 9.6532 6.5242 4.0328 Frc consts -- 3.7847 0.0131 0.0143 IR Inten -- 103.3133 13.0694 1.8951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.17 0.00 0.25 -0.01 0.05 -0.02 2 6 0.01 0.00 0.01 -0.17 0.00 0.25 0.01 0.05 0.02 3 6 0.28 0.14 -0.29 -0.02 0.00 0.00 0.00 -0.03 0.01 4 6 0.28 -0.14 -0.29 -0.02 0.00 0.00 0.00 -0.03 -0.01 5 1 0.01 0.00 0.02 -0.28 0.00 0.45 -0.02 0.08 -0.04 6 1 0.01 0.00 0.02 -0.28 0.00 0.45 0.02 0.08 0.04 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 6 0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.06 10 6 0.02 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 0.06 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 0.11 0.00 0.07 0.02 0.00 0.04 0.00 -0.37 0.00 15 1 0.02 0.00 -0.15 0.02 0.00 0.04 0.00 -0.28 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 -- 110.4913 142.2939 158.4183 Red. masses -- 7.7100 5.3799 6.0614 Frc consts -- 0.0555 0.0642 0.0896 IR Inten -- 5.5454 5.0532 0.7572 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.04 0.02 -0.03 0.02 0.17 0.00 -0.10 2 6 -0.02 0.05 -0.04 -0.02 -0.03 -0.02 0.17 0.00 -0.10 3 6 0.08 0.15 -0.13 -0.04 0.09 0.00 -0.02 0.00 0.19 4 6 -0.08 0.15 0.13 0.04 0.09 0.00 -0.02 0.00 0.19 5 1 0.03 0.00 0.07 0.03 -0.07 0.03 0.23 0.00 -0.21 6 1 -0.03 0.00 -0.07 -0.03 -0.07 -0.03 0.23 0.00 -0.21 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 6 0.07 0.10 0.05 0.06 0.03 -0.01 0.09 -0.01 0.03 10 6 -0.07 0.10 -0.05 -0.06 0.03 0.01 0.09 0.01 0.03 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 0.06 0.00 0.00 -0.20 0.00 -0.31 0.00 0.02 15 1 0.00 -0.36 0.00 0.00 0.24 0.00 -0.27 0.00 0.10 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 -- 252.7381 254.4853 398.9716 Red. masses -- 3.8097 3.6353 10.5360 Frc consts -- 0.1434 0.1387 0.9881 IR Inten -- 1.8006 0.0370 40.5501 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.05 -0.15 -0.01 0.24 0.23 0.02 0.12 2 6 0.04 0.00 0.05 0.15 -0.01 -0.24 0.23 -0.02 0.12 3 6 0.04 0.00 -0.05 0.02 -0.03 -0.03 0.14 0.03 0.13 4 6 0.04 0.00 -0.05 -0.02 -0.03 0.03 0.14 -0.03 0.13 5 1 0.01 0.01 0.08 -0.32 -0.01 0.52 0.25 0.02 0.05 6 1 0.01 -0.01 0.08 0.32 -0.01 -0.52 0.25 -0.02 0.05 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 6 0.05 -0.02 0.01 -0.08 -0.03 0.12 0.13 -0.05 0.12 10 6 0.05 0.02 0.01 0.08 -0.03 -0.12 0.13 0.05 0.12 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 0.22 0.00 -0.10 0.00 0.04 0.00 0.02 0.00 -0.05 15 1 0.13 0.00 -0.29 0.00 0.04 0.00 0.02 0.00 -0.04 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 -- 423.1201 435.4583 444.3265 Red. masses -- 7.2722 4.0213 2.4174 Frc consts -- 0.7671 0.4493 0.2812 IR Inten -- 1.3497 4.2155 1.5564 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.08 -0.04 0.06 0.08 0.02 0.00 0.02 2 6 0.12 0.02 0.08 0.04 0.06 -0.08 0.02 0.00 0.02 3 6 -0.12 0.01 -0.15 -0.18 -0.03 0.21 -0.09 0.00 0.06 4 6 -0.12 -0.01 -0.15 0.18 -0.03 -0.21 -0.09 0.00 0.06 5 1 -0.03 0.13 0.12 -0.13 0.07 0.21 0.05 0.03 -0.08 6 1 -0.03 -0.13 0.12 0.13 0.07 -0.21 0.05 -0.03 -0.08 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 6 0.02 -0.28 -0.08 0.03 0.04 -0.08 -0.05 -0.06 0.05 10 6 0.02 0.28 -0.08 -0.03 0.04 0.08 -0.05 0.06 0.05 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 -0.41 0.00 -0.06 0.00 -0.15 0.00 0.61 0.00 0.15 15 1 -0.22 0.00 0.35 0.00 -0.03 0.00 0.32 0.00 -0.47 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 -- 468.9879 508.7425 563.1798 Red. masses -- 4.9493 2.4645 2.6735 Frc consts -- 0.6414 0.3758 0.4996 IR Inten -- 1.1829 0.8454 0.8362 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.08 0.02 0.03 0.06 -0.02 0.00 0.00 2 6 -0.17 -0.01 -0.08 -0.02 0.03 -0.06 -0.02 0.00 0.00 3 6 -0.17 0.01 -0.09 -0.09 -0.02 0.06 0.02 0.01 -0.06 4 6 0.17 0.01 0.09 0.09 -0.02 -0.06 0.02 -0.01 -0.06 5 1 0.29 -0.22 0.11 0.00 -0.02 0.14 0.27 0.01 -0.51 6 1 -0.29 -0.22 -0.11 0.00 -0.02 -0.14 0.27 -0.01 -0.51 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 6 0.18 0.00 0.12 0.07 0.01 -0.02 -0.14 -0.02 0.20 10 6 -0.18 0.00 -0.12 -0.07 0.01 0.02 -0.14 0.02 0.20 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 -0.09 0.00 0.00 0.20 0.00 -0.18 0.00 -0.12 15 1 0.00 0.05 0.00 0.00 -0.09 0.00 -0.08 0.00 0.15 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 -- 598.3560 718.4359 727.2828 Red. masses -- 6.8792 4.4125 4.3693 Frc consts -- 1.4511 1.3419 1.3617 IR Inten -- 0.0704 0.3333 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.29 0.03 0.01 0.00 0.02 -0.05 -0.11 -0.10 2 6 -0.13 0.29 -0.03 0.01 0.00 0.02 0.05 -0.11 0.10 3 6 -0.05 -0.29 -0.16 0.04 -0.01 -0.08 -0.11 -0.06 0.07 4 6 0.05 -0.29 0.16 0.04 0.01 -0.08 0.11 -0.06 -0.07 5 1 0.17 0.32 -0.09 0.08 0.00 -0.11 0.15 -0.11 -0.43 6 1 -0.17 0.32 0.09 0.08 0.00 -0.11 -0.15 -0.11 0.43 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 6 -0.05 -0.02 0.10 0.00 0.01 0.02 -0.16 0.07 0.23 10 6 0.05 -0.02 -0.10 0.00 -0.01 0.02 0.16 0.07 -0.23 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 -0.02 0.00 0.34 0.00 0.43 0.00 0.04 0.00 15 1 0.00 0.06 0.00 0.17 0.00 0.08 0.00 -0.06 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 -- 750.0100 765.6262 843.6409 Red. masses -- 6.2617 5.4602 1.1549 Frc consts -- 2.0753 1.8858 0.4843 IR Inten -- 0.3751 2.8000 106.0062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.10 0.16 0.03 0.01 0.00 0.01 2 6 0.01 -0.03 0.00 -0.10 0.16 -0.03 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.03 0.03 0.20 0.18 0.00 -0.01 -0.02 4 6 0.01 -0.02 0.03 -0.03 0.20 -0.18 0.00 0.01 -0.02 5 1 -0.02 -0.05 0.03 0.17 0.23 -0.21 0.02 0.01 -0.02 6 1 0.02 -0.05 -0.03 -0.17 0.23 0.21 0.02 -0.01 -0.02 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 6 0.01 0.03 -0.02 -0.08 -0.14 0.14 0.00 0.00 -0.01 10 6 -0.01 0.03 0.02 0.08 -0.14 -0.14 0.00 0.00 -0.01 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 -0.16 0.00 0.00 0.02 0.00 -0.14 0.00 -0.10 15 1 0.00 0.12 0.00 0.00 -0.07 0.00 -0.03 0.00 0.15 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 -- 866.8934 870.6835 893.0237 Red. masses -- 2.1590 1.5621 1.1340 Frc consts -- 0.9560 0.6977 0.5328 IR Inten -- 54.1648 0.4510 21.9891 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.14 -0.09 -0.01 0.00 0.03 -0.01 0.01 2 6 0.05 -0.01 0.14 -0.09 0.01 0.00 -0.03 -0.01 -0.01 3 6 -0.09 -0.03 -0.07 0.05 0.03 0.06 0.03 -0.03 0.02 4 6 -0.09 0.03 -0.07 0.05 -0.03 0.06 -0.03 -0.03 -0.02 5 1 0.37 0.05 -0.47 0.08 -0.04 -0.23 0.04 -0.07 0.05 6 1 0.37 -0.05 -0.47 0.08 0.04 -0.23 -0.05 -0.07 -0.05 7 1 -0.23 -0.08 0.08 -0.37 -0.05 0.39 -0.07 -0.12 0.14 8 1 -0.23 0.08 0.08 -0.37 0.05 0.39 0.07 -0.12 -0.14 9 6 0.05 0.05 -0.07 0.02 -0.02 -0.02 0.01 0.02 0.00 10 6 0.05 -0.05 -0.07 0.02 0.02 -0.02 -0.01 0.01 0.01 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 0.03 0.00 0.02 -0.17 0.00 -0.14 -0.01 0.23 0.00 15 1 0.00 0.00 -0.08 -0.02 0.00 0.24 0.00 -0.15 0.01 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 -- 893.2507 913.8945 931.3773 Red. masses -- 1.5882 1.5826 2.1053 Frc consts -- 0.7466 0.7788 1.0760 IR Inten -- 16.5078 21.9681 14.8402 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 0.08 0.01 0.00 0.12 -0.03 0.07 2 6 0.07 -0.01 -0.01 0.08 -0.01 0.00 -0.12 -0.03 -0.07 3 6 -0.04 0.00 -0.04 -0.06 0.01 -0.04 0.13 -0.02 0.07 4 6 -0.04 0.00 -0.04 -0.06 -0.01 -0.04 -0.13 -0.02 -0.07 5 1 -0.09 0.03 0.22 -0.09 0.04 0.24 0.26 -0.27 0.10 6 1 -0.09 -0.02 0.23 -0.09 -0.04 0.24 -0.26 -0.27 -0.10 7 1 -0.15 -0.08 0.09 -0.27 -0.11 0.18 0.12 -0.30 0.25 8 1 -0.15 0.08 0.10 -0.27 0.11 0.18 -0.12 -0.30 -0.25 9 6 -0.03 0.02 0.04 -0.04 0.03 0.05 -0.02 0.04 0.01 10 6 -0.03 -0.02 0.04 -0.04 -0.03 0.05 0.02 0.04 -0.01 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 -0.41 0.00 -0.34 0.14 0.00 0.13 0.00 -0.27 0.00 15 1 -0.06 0.00 0.46 0.03 0.00 -0.13 0.00 0.17 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 0.11 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 -- 960.6536 987.2817 999.5630 Red. masses -- 1.4804 1.2931 1.3817 Frc consts -- 0.8049 0.7426 0.8133 IR Inten -- 1.8987 0.2837 0.1026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 0.00 -0.10 0.08 -0.01 -0.07 2 6 -0.01 0.00 -0.01 -0.03 0.00 0.10 -0.08 -0.01 0.07 3 6 0.02 0.00 0.00 0.02 0.01 -0.04 -0.02 0.00 0.05 4 6 -0.02 0.00 0.00 -0.02 0.01 0.04 0.02 0.00 -0.05 5 1 0.02 -0.02 0.01 -0.28 0.05 0.38 -0.15 -0.06 0.39 6 1 -0.02 -0.02 -0.01 0.28 0.05 -0.38 0.15 -0.06 -0.39 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 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.03 10 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.03 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 -0.33 0.00 0.00 -0.32 0.00 0.00 0.42 0.00 15 1 0.00 0.21 0.00 0.00 0.19 0.00 0.00 -0.34 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 -0.07 -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 -- 1003.4365 1035.4299 1048.0702 Red. masses -- 1.4815 1.3293 1.4319 Frc consts -- 0.8789 0.8397 0.9267 IR Inten -- 21.4930 0.0052 11.4779 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.01 0.00 -0.01 0.01 0.00 0.01 2 6 0.02 0.00 0.03 -0.01 0.00 0.01 0.01 0.00 0.01 3 6 -0.04 0.01 0.04 -0.03 -0.01 0.04 -0.01 0.00 0.02 4 6 -0.04 -0.01 0.04 0.03 -0.01 -0.04 -0.01 0.00 0.02 5 1 0.04 0.05 -0.08 -0.03 -0.01 0.06 -0.01 0.03 -0.01 6 1 0.04 -0.05 -0.08 0.03 -0.01 -0.06 -0.01 -0.03 -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 6 0.00 0.01 -0.05 -0.02 0.00 0.01 -0.01 0.00 -0.01 10 6 0.00 -0.01 -0.05 0.02 0.00 -0.01 -0.01 0.00 -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 -0.21 0.00 -0.17 0.00 -0.23 0.00 -0.04 0.00 -0.09 15 1 -0.01 0.00 0.31 0.00 0.66 0.00 -0.04 0.00 -0.11 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 0.11 0.27 0.10 34 35 36 A A A Frequencies -- 1063.0164 1093.9192 1116.8927 Red. masses -- 1.4834 1.5232 1.0234 Frc consts -- 0.9876 1.0740 0.7521 IR Inten -- 12.9134 140.0694 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.06 0.01 0.03 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.06 -0.01 0.03 0.00 0.00 0.00 3 6 0.03 0.01 -0.03 0.06 0.03 0.03 0.01 0.00 0.00 4 6 -0.03 0.01 0.03 0.06 -0.03 0.03 -0.01 0.00 0.00 5 1 0.01 0.00 -0.02 -0.19 0.42 -0.10 -0.01 0.00 0.01 6 1 -0.01 0.00 0.02 -0.19 -0.42 -0.10 0.01 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 6 0.01 0.00 -0.01 -0.10 0.00 -0.05 0.00 0.00 0.01 10 6 -0.01 0.00 0.01 -0.10 0.00 -0.05 0.00 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 0.69 0.00 0.04 0.00 0.04 0.00 0.27 0.00 15 1 0.00 0.14 0.00 0.00 0.00 -0.04 0.00 0.37 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 -- 1122.1794 1177.6559 1204.9664 Red. masses -- 1.0287 1.0277 2.4135 Frc consts -- 0.7633 0.8398 2.0646 IR Inten -- 1.3356 4.3954 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.01 -0.04 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.06 0.01 0.04 3 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.05 0.00 0.05 4 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.05 0.00 -0.05 5 1 0.02 -0.03 0.01 -0.24 0.43 -0.15 -0.23 0.34 -0.12 6 1 0.02 0.03 0.01 -0.24 -0.43 -0.15 0.23 0.34 0.12 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 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.19 -0.01 0.13 10 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.19 -0.01 -0.13 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 -0.01 -0.01 0.00 -0.01 0.00 0.03 0.00 15 1 -0.01 0.00 -0.07 0.00 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 -- 1214.1623 1233.4078 1245.6298 Red. masses -- 2.6803 2.7363 1.3228 Frc consts -- 2.3280 2.4526 1.2093 IR Inten -- 1.3668 13.6959 0.2082 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 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.02 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 -0.15 0.00 -0.15 0.00 -0.42 0.00 0.00 -0.24 0.00 15 1 -0.03 0.00 -0.31 0.00 -0.65 0.00 0.00 -0.35 0.00 16 6 0.01 0.18 0.08 -0.06 -0.12 -0.07 0.05 0.04 0.07 17 1 -0.25 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 -- 1277.5049 1291.2432 1303.9979 Red. masses -- 1.2460 1.9807 1.5940 Frc consts -- 1.1981 1.9457 1.5969 IR Inten -- 88.0146 2.2478 50.2225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.06 -0.05 0.09 -0.08 0.05 2 6 0.00 0.00 0.00 0.08 0.06 0.05 -0.09 -0.08 -0.05 3 6 0.01 -0.02 -0.01 0.10 -0.09 0.08 0.06 -0.06 0.04 4 6 0.01 0.02 -0.01 -0.10 -0.09 -0.08 -0.06 -0.06 -0.04 5 1 0.00 -0.01 0.01 0.17 -0.34 0.10 -0.25 0.48 -0.15 6 1 0.00 0.01 0.01 -0.17 -0.34 -0.10 0.25 0.48 0.15 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 6 0.00 0.00 0.00 0.07 0.00 0.04 0.00 0.01 -0.01 10 6 0.00 0.00 0.00 -0.07 0.00 -0.04 0.00 0.01 0.01 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 0.57 0.00 0.32 0.00 0.02 0.00 0.00 0.01 0.00 15 1 -0.26 0.00 0.69 0.00 -0.01 0.00 0.00 0.00 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 -- 1306.3024 1323.0501 1442.9401 Red. masses -- 3.1471 3.0324 4.8886 Frc consts -- 3.1641 3.1274 5.9969 IR Inten -- 41.8215 329.7161 0.3718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 -0.06 -0.02 -0.04 0.00 0.00 0.00 2 6 -0.04 0.01 -0.03 -0.06 0.02 -0.04 0.00 0.00 0.00 3 6 0.02 -0.10 -0.06 -0.09 0.01 -0.03 0.02 -0.03 0.00 4 6 0.02 0.10 -0.06 -0.09 -0.01 -0.03 0.02 0.03 0.00 5 1 -0.17 0.21 -0.06 -0.24 0.34 -0.15 0.01 -0.01 0.01 6 1 -0.17 -0.21 -0.06 -0.24 -0.34 -0.15 0.01 0.01 0.01 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 6 0.09 -0.02 0.09 0.19 0.00 0.11 -0.01 0.00 0.00 10 6 0.09 0.02 0.09 0.19 0.00 0.11 -0.01 0.00 0.00 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 -0.28 0.00 -0.17 0.16 0.00 0.09 0.03 0.00 0.01 15 1 0.13 0.00 -0.35 -0.09 0.00 0.20 -0.04 0.00 0.12 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 -- 1503.7065 1556.8800 1771.9687 Red. masses -- 6.2513 10.1818 12.5233 Frc consts -- 8.3281 14.5406 23.1676 IR Inten -- 15.2930 105.4360 815.5249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.04 0.01 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 3 6 -0.01 -0.01 0.01 -0.12 0.58 -0.03 0.01 -0.04 0.02 4 6 0.01 -0.01 -0.01 -0.12 -0.58 -0.03 -0.01 -0.04 -0.02 5 1 0.00 0.00 0.00 -0.04 0.08 -0.03 -0.08 0.08 -0.05 6 1 0.00 0.00 0.00 -0.04 -0.08 -0.03 0.08 0.08 0.05 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 6 -0.01 0.00 0.00 0.08 0.02 0.03 0.02 0.57 0.02 10 6 0.01 0.00 0.00 0.08 -0.02 0.03 -0.02 0.57 -0.02 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 0.16 0.00 0.03 0.00 0.02 0.00 0.01 0.00 15 1 0.00 0.35 0.00 0.02 0.00 -0.06 0.00 0.00 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 -- 1783.9134 1798.0325 2665.6189 Red. masses -- 11.9910 10.3110 1.0822 Frc consts -- 22.4829 19.6402 4.5307 IR Inten -- 50.2948 27.6692 81.6163 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.27 0.03 -0.05 0.59 -0.03 0.00 0.00 0.00 2 6 0.04 0.27 0.03 -0.05 -0.59 -0.03 0.00 0.00 0.00 3 6 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 5 1 -0.15 0.03 -0.09 0.22 0.15 0.13 -0.01 0.00 0.00 6 1 -0.15 -0.03 -0.09 0.22 -0.15 0.13 -0.01 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 6 0.00 0.52 0.01 0.03 0.18 0.02 0.00 0.00 0.00 10 6 0.00 -0.52 0.01 0.03 -0.18 0.02 0.00 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 0.00 0.01 0.00 0.00 -0.41 0.00 0.72 15 1 -0.01 0.00 0.03 -0.01 0.00 0.02 -0.52 0.00 -0.20 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 -- 2727.9120 2731.0163 2736.2066 Red. masses -- 1.0704 1.0700 1.0725 Frc consts -- 4.6929 4.7019 4.7309 IR Inten -- 46.9933 85.4630 178.4047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.04 -0.03 0.02 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.03 -0.02 -0.04 4 6 0.02 -0.03 0.04 0.00 0.00 0.00 -0.03 0.02 -0.04 5 1 0.02 0.01 0.01 0.51 0.39 0.30 0.07 0.05 0.04 6 1 -0.02 0.01 -0.01 -0.51 0.39 -0.30 0.07 -0.05 0.04 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 -0.50 0.01 -0.01 0.02 0.33 -0.35 0.50 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 -0.01 0.00 0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 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 -- 2745.1502 2746.6592 2751.0308 Red. masses -- 1.0794 1.0764 1.0557 Frc consts -- 4.7926 4.7844 4.7075 IR Inten -- 176.6704 127.9234 40.3306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.50 0.38 0.29 0.01 0.01 0.01 -0.02 -0.02 -0.01 6 1 0.50 -0.38 0.29 -0.01 0.01 -0.01 -0.02 0.02 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 -0.01 0.00 0.01 0.00 0.00 0.00 -0.30 0.00 0.45 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.22 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 0.66 -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 0.01 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 0.67 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 0.01 61 62 63 A A A Frequencies -- 2752.0690 2773.1074 2782.8225 Red. masses -- 1.0749 1.0751 1.0849 Frc consts -- 4.7965 4.8709 4.9499 IR Inten -- 68.6573 91.8750 158.6661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 6 1 -0.04 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 0.10 0.00 -0.15 0.00 0.00 0.00 -0.03 0.00 0.04 15 1 -0.27 0.00 -0.08 0.00 0.00 0.00 0.07 0.00 0.02 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 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 -- 1588.830091911.546982944.90884 X 0.99985 0.00000 0.01724 Y 0.00000 1.00000 0.00000 Z -0.01724 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): 1.13589 0.94413 0.61283 1 imaginary frequencies ignored. Zero-point vibrational energy 444694.5 (Joules/Mol) 106.28453 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.94 111.76 158.97 204.73 227.93 (Kelvin) 363.63 366.15 574.03 608.77 626.53 639.29 674.77 731.97 810.29 860.90 1033.67 1046.40 1079.10 1101.56 1213.81 1247.26 1252.72 1284.86 1285.19 1314.89 1340.04 1382.16 1420.48 1438.15 1443.72 1489.75 1507.94 1529.44 1573.90 1606.96 1614.56 1694.38 1733.68 1746.91 1774.60 1792.18 1838.04 1857.81 1876.16 1879.48 1903.57 2076.07 2163.50 2240.00 2549.46 2566.65 2586.96 3835.23 3924.85 3929.32 3936.79 3949.65 3951.82 3958.11 3959.61 3989.88 4003.86 Zero-point correction= 0.169375 (Hartree/Particle) Thermal correction to Energy= 0.179979 Thermal correction to Enthalpy= 0.180924 Thermal correction to Gibbs Free Energy= 0.132684 Sum of electronic and zero-point Energies= 0.217902 Sum of electronic and thermal Energies= 0.228507 Sum of electronic and thermal Enthalpies= 0.229451 Sum of electronic and thermal Free Energies= 0.181212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.939 41.549 101.528 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 29.587 Vibration 1 0.596 1.974 4.513 Vibration 2 0.599 1.964 3.949 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 0.932348D-61 -61.030422 -140.527740 Total V=0 0.752634D+17 16.876584 38.859771 Vib (Bot) 0.964785D-75 -75.015569 -172.729732 Vib (Bot) 1 0.354022D+01 0.549031 1.264190 Vib (Bot) 2 0.265210D+01 0.423590 0.975352 Vib (Bot) 3 0.185345D+01 0.267982 0.617050 Vib (Bot) 4 0.142809D+01 0.154757 0.356341 Vib (Bot) 5 0.127677D+01 0.106112 0.244332 Vib (Bot) 6 0.771223D+00 -0.112820 -0.259778 Vib (Bot) 7 0.765286D+00 -0.116176 -0.267506 Vib (Bot) 8 0.447076D+00 -0.349619 -0.805028 Vib (Bot) 9 0.413996D+00 -0.383004 -0.881900 Vib (Bot) 10 0.398418D+00 -0.399661 -0.920254 Vib (Bot) 11 0.387720D+00 -0.411482 -0.947471 Vib (Bot) 12 0.359962D+00 -0.443743 -1.021756 Vib (Bot) 13 0.320542D+00 -0.494114 -1.137741 Vib (Bot) 14 0.275118D+00 -0.560481 -1.290556 Vib (Bot) 15 0.249972D+00 -0.602109 -1.386407 Vib (V=0) 0.778819D+03 2.891437 6.657779 Vib (V=0) 1 0.407536D+01 0.610166 1.404959 Vib (V=0) 2 0.319882D+01 0.504990 1.162783 Vib (V=0) 3 0.241971D+01 0.383763 0.883648 Vib (V=0) 4 0.201309D+01 0.303864 0.699673 Vib (V=0) 5 0.187118D+01 0.272116 0.626570 Vib (V=0) 6 0.141912D+01 0.152020 0.350038 Vib (V=0) 7 0.141415D+01 0.150494 0.346526 Vib (V=0) 8 0.117073D+01 0.068456 0.157626 Vib (V=0) 9 0.114915D+01 0.060376 0.139020 Vib (V=0) 10 0.113933D+01 0.056648 0.130436 Vib (V=0) 11 0.113271D+01 0.054120 0.124616 Vib (V=0) 12 0.111609D+01 0.047701 0.109836 Vib (V=0) 13 0.109393D+01 0.038988 0.089773 Vib (V=0) 14 0.107069D+01 0.029665 0.068306 Vib (V=0) 15 0.105900D+01 0.024898 0.057329 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.107057D+07 6.029614 13.883698 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000349 0.000000849 0.000000053 2 6 0.000000722 -0.000001550 0.000000133 3 6 0.000002411 0.000003577 -0.000004845 4 6 0.000007234 0.000000116 -0.000004299 5 1 0.000000035 0.000000075 0.000000151 6 1 -0.000000323 0.000000259 -0.000000312 7 1 -0.000000831 -0.000000063 -0.000000269 8 1 0.000001444 -0.000000306 0.000000067 9 6 -0.000004814 -0.000002430 -0.000000189 10 6 0.000000066 0.000000315 0.000000911 11 8 0.000000185 -0.000000518 0.000000104 12 8 0.000000532 0.000001618 -0.000000316 13 6 0.000000702 0.000000917 -0.000001737 14 1 -0.000000056 0.000000685 0.000000006 15 1 0.000000283 -0.000000754 0.000000328 16 6 -0.000005551 0.000000647 0.000004446 17 1 0.000000699 -0.000001449 0.000000283 18 6 0.000000663 -0.000002786 -0.000000132 19 1 -0.000000055 -0.000000110 -0.000000062 20 6 -0.000008240 -0.000002684 0.000003776 21 1 0.000000445 -0.000000271 -0.000001099 22 6 0.000004496 0.000003734 0.000003971 23 1 0.000000302 0.000000127 -0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008240 RMS 0.000002292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005511 RMS 0.000000931 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 --- -0.08152 0.00143 0.00186 0.00360 0.00667 Eigenvalues --- 0.01044 0.01086 0.01478 0.01537 0.01619 Eigenvalues --- 0.02039 0.02154 0.02453 0.02711 0.02916 Eigenvalues --- 0.03005 0.03065 0.03222 0.03330 0.03652 Eigenvalues --- 0.03885 0.04238 0.04716 0.04760 0.04969 Eigenvalues --- 0.05508 0.06593 0.06756 0.07319 0.07562 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 0.24844 0.25334 0.25353 0.25922 Eigenvalues --- 0.26273 0.26756 0.26974 0.27060 0.27615 Eigenvalues --- 0.29179 0.30717 0.31826 0.33436 0.35014 Eigenvalues --- 0.36512 0.39123 0.40475 0.46498 0.57521 Eigenvalues --- 0.71493 0.87370 0.87621 Eigenvalue 1 is -8.15D-02 should be greater than 0.000000 Eigenvector: R9 R12 R6 R20 R24 1 0.59493 0.59492 -0.16281 -0.15503 -0.15503 R22 D14 D16 D69 D60 1 0.15314 -0.11291 0.11291 -0.10675 0.10675 Angle between quadratic step and forces= 61.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003158 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 2.51930 0.00000 0.00000 0.00000 0.00000 2.51930 R2 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R3 2.83766 0.00000 0.00000 0.00000 0.00000 2.83766 R4 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R5 2.83766 0.00000 0.00000 0.00000 0.00000 2.83766 R6 2.63913 0.00000 0.00000 -0.00002 -0.00002 2.63911 R7 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R8 2.81044 0.00000 0.00000 0.00000 0.00000 2.81043 R9 4.04333 0.00001 0.00000 0.00014 0.00014 4.04347 R10 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R11 2.81044 0.00000 0.00000 0.00000 0.00000 2.81043 R12 4.04346 0.00001 0.00000 0.00001 0.00001 4.04347 R13 2.29466 0.00000 0.00000 0.00000 0.00000 2.29466 R14 2.29466 0.00000 0.00000 0.00000 0.00000 2.29466 R15 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 R16 2.07562 0.00000 0.00000 0.00000 0.00000 2.07562 R17 2.87227 0.00000 0.00000 0.00000 0.00000 2.87227 R18 2.87227 0.00000 0.00000 0.00000 0.00000 2.87227 R19 2.03752 0.00000 0.00000 0.00000 0.00000 2.03753 R20 2.66368 0.00000 0.00000 -0.00002 -0.00002 2.66366 R21 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 R22 2.66661 0.00000 0.00000 0.00002 0.00002 2.66663 R23 2.03753 0.00000 0.00000 0.00000 0.00000 2.03753 R24 2.66368 0.00000 0.00000 -0.00002 -0.00002 2.66366 R25 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 A1 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A2 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A3 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A4 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A5 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A6 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A7 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A8 2.11271 0.00000 0.00000 0.00000 0.00000 2.11271 A9 1.78710 0.00000 0.00000 0.00000 0.00000 1.78710 A10 1.99840 0.00000 0.00000 0.00001 0.00001 1.99841 A11 1.61071 0.00000 0.00000 0.00001 0.00001 1.61072 A12 1.67228 0.00000 0.00000 -0.00003 -0.00003 1.67226 A13 2.09598 0.00000 0.00000 -0.00001 -0.00001 2.09597 A14 2.11271 0.00000 0.00000 0.00000 0.00000 2.11271 A15 1.78711 0.00000 0.00000 0.00000 0.00000 1.78710 A16 1.99842 0.00000 0.00000 -0.00001 -0.00001 1.99841 A17 1.61067 0.00000 0.00000 0.00005 0.00005 1.61072 A18 1.67227 0.00000 0.00000 -0.00001 -0.00001 1.67226 A19 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 A20 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A21 2.14154 0.00000 0.00000 0.00000 0.00000 2.14154 A22 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 A23 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A24 2.14154 0.00000 0.00000 0.00000 0.00000 2.14154 A25 1.84086 0.00000 0.00000 0.00000 0.00000 1.84086 A26 1.92336 0.00000 0.00000 0.00000 0.00000 1.92336 A27 1.92337 0.00000 0.00000 -0.00001 -0.00001 1.92336 A28 2.02246 0.00000 0.00000 0.00000 0.00000 2.02245 A29 2.02244 0.00000 0.00000 0.00001 0.00001 2.02245 A30 1.73139 0.00000 0.00000 0.00000 0.00000 1.73140 A31 1.60925 0.00000 0.00000 -0.00002 -0.00002 1.60923 A32 1.76462 0.00000 0.00000 0.00001 0.00001 1.76463 A33 1.66243 0.00000 0.00000 -0.00003 -0.00003 1.66240 A34 2.14061 0.00000 0.00000 0.00000 0.00000 2.14061 A35 1.87018 0.00000 0.00000 0.00000 0.00000 1.87019 A36 2.20513 0.00000 0.00000 0.00001 0.00001 2.20513 A37 2.19226 0.00000 0.00000 0.00000 0.00000 2.19226 A38 1.89720 0.00000 0.00000 -0.00001 -0.00001 1.89719 A39 2.18947 0.00000 0.00000 0.00000 0.00000 2.18947 A40 1.60921 0.00000 0.00000 0.00003 0.00003 1.60923 A41 1.76464 0.00000 0.00000 -0.00001 -0.00001 1.76463 A42 1.66239 0.00000 0.00000 0.00001 0.00001 1.66240 A43 2.14061 0.00000 0.00000 0.00000 0.00000 2.14061 A44 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A45 2.20514 0.00000 0.00000 -0.00001 -0.00001 2.20513 A46 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A47 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18947 A48 2.19226 0.00000 0.00000 0.00000 0.00000 2.19226 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13596 D3 3.13598 0.00000 0.00000 -0.00001 -0.00001 3.13596 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.02265 0.00000 0.00000 0.00003 0.00003 -0.02262 D6 3.12982 0.00000 0.00000 0.00004 0.00004 3.12986 D7 3.11377 0.00000 0.00000 0.00002 0.00002 3.11379 D8 -0.01695 0.00000 0.00000 0.00004 0.00004 -0.01692 D9 0.02262 0.00000 0.00000 0.00000 0.00000 0.02262 D10 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D11 -3.11378 0.00000 0.00000 -0.00001 -0.00001 -3.11379 D12 0.01693 0.00000 0.00000 -0.00001 -0.00001 0.01692 D13 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D14 -2.70997 0.00000 0.00000 -0.00003 -0.00003 -2.71000 D15 1.74627 0.00000 0.00000 -0.00001 -0.00001 1.74626 D16 2.71005 0.00000 0.00000 -0.00005 -0.00005 2.71000 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -1.82693 0.00000 0.00000 0.00001 0.00001 -1.82693 D19 -1.74618 0.00000 0.00000 -0.00008 -0.00008 -1.74626 D20 1.82697 0.00000 0.00000 -0.00004 -0.00004 1.82693 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 -0.02237 0.00000 0.00000 0.00002 0.00002 -0.02235 D23 3.13037 0.00000 0.00000 0.00002 0.00002 3.13038 D24 2.71013 0.00000 0.00000 0.00004 0.00004 2.71017 D25 -0.42031 0.00000 0.00000 0.00003 0.00003 -0.42028 D26 -1.91165 0.00000 0.00000 0.00004 0.00004 -1.91161 D27 1.24110 0.00000 0.00000 0.00003 0.00003 1.24113 D28 -0.66206 0.00000 0.00000 0.00003 0.00003 -0.66203 D29 -2.82450 0.00000 0.00000 0.00003 0.00003 -2.82448 D30 1.21336 0.00000 0.00000 0.00003 0.00003 1.21339 D31 -2.78265 0.00000 0.00000 0.00003 0.00003 -2.78263 D32 1.33809 0.00000 0.00000 0.00003 0.00003 1.33812 D33 -0.90724 0.00000 0.00000 0.00003 0.00003 -0.90721 D34 1.49493 0.00000 0.00000 0.00002 0.00002 1.49495 D35 -0.66751 0.00000 0.00000 0.00002 0.00002 -0.66749 D36 -2.91284 0.00000 0.00000 0.00002 0.00002 -2.91282 D37 0.02237 0.00000 0.00000 -0.00001 -0.00001 0.02235 D38 -3.13036 0.00000 0.00000 -0.00003 -0.00003 -3.13038 D39 -2.71019 0.00000 0.00000 0.00002 0.00002 -2.71017 D40 0.42027 0.00000 0.00000 0.00001 0.00001 0.42028 D41 1.91164 0.00000 0.00000 -0.00003 -0.00003 1.91161 D42 -1.24109 0.00000 0.00000 -0.00004 -0.00004 -1.24113 D43 0.66201 0.00000 0.00000 0.00002 0.00002 0.66203 D44 2.82445 0.00000 0.00000 0.00003 0.00003 2.82448 D45 -1.21340 0.00000 0.00000 0.00002 0.00002 -1.21339 D46 2.78260 0.00000 0.00000 0.00003 0.00003 2.78263 D47 -1.33815 0.00000 0.00000 0.00004 0.00004 -1.33812 D48 0.90718 0.00000 0.00000 0.00002 0.00002 0.90721 D49 -1.49497 0.00000 0.00000 0.00002 0.00002 -1.49495 D50 0.66746 0.00000 0.00000 0.00003 0.00003 0.66749 D51 2.91280 0.00000 0.00000 0.00002 0.00002 2.91282 D52 -3.08057 0.00000 0.00000 -0.00004 -0.00004 -3.08061 D53 -1.25340 0.00000 0.00000 -0.00004 -0.00004 -1.25345 D54 1.52390 0.00000 0.00000 -0.00001 -0.00001 1.52389 D55 -0.99257 0.00000 0.00000 -0.00005 -0.00005 -0.99262 D56 0.83460 0.00000 0.00000 -0.00005 -0.00005 0.83455 D57 -2.67128 0.00000 0.00000 -0.00001 -0.00001 -2.67130 D58 1.18472 0.00000 0.00000 -0.00003 -0.00003 1.18469 D59 3.01189 0.00000 0.00000 -0.00003 -0.00003 3.01186 D60 -0.49399 0.00000 0.00000 0.00001 0.00001 -0.49399 D61 3.08063 0.00000 0.00000 -0.00002 -0.00002 3.08061 D62 1.25347 0.00000 0.00000 -0.00002 -0.00002 1.25344 D63 -1.52389 0.00000 0.00000 0.00000 0.00000 -1.52389 D64 0.99263 0.00000 0.00000 -0.00002 -0.00002 0.99262 D65 -0.83453 0.00000 0.00000 -0.00002 -0.00002 -0.83455 D66 2.67130 0.00000 0.00000 0.00000 0.00000 2.67130 D67 -1.18467 0.00000 0.00000 -0.00002 -0.00002 -1.18469 D68 -3.01184 0.00000 0.00000 -0.00003 -0.00003 -3.01186 D69 0.49399 0.00000 0.00000 0.00000 0.00000 0.49399 D70 1.73747 0.00000 0.00000 0.00002 0.00002 1.73749 D71 -1.30921 0.00000 0.00000 0.00002 0.00002 -1.30919 D72 -2.90610 0.00000 0.00000 0.00000 0.00000 -2.90611 D73 0.33041 0.00000 0.00000 -0.00001 -0.00001 0.33040 D74 -0.14615 0.00000 0.00000 0.00003 0.00003 -0.14612 D75 3.09036 0.00000 0.00000 0.00003 0.00003 3.09038 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.04688 0.00000 0.00000 -0.00002 -0.00002 3.04687 D78 -3.04687 0.00000 0.00000 0.00000 0.00000 -3.04687 D79 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D80 1.30916 0.00000 0.00000 0.00003 0.00003 1.30919 D81 -1.73754 0.00000 0.00000 0.00005 0.00005 -1.73749 D82 -0.33040 0.00000 0.00000 0.00000 0.00000 -0.33040 D83 2.90609 0.00000 0.00000 0.00002 0.00002 2.90611 D84 -3.09040 0.00000 0.00000 0.00002 0.00002 -3.09038 D85 0.14608 0.00000 0.00000 0.00004 0.00004 0.14612 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.761857D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3332 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5016 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5016 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3966 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0933 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4872 -DE/DX = 0.0 ! ! R9 R(3,16) 2.1396 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0933 -DE/DX = 0.0 ! ! R11 R(4,9) 1.4872 -DE/DX = 0.0 ! ! R12 R(4,20) 2.1397 -DE/DX = 0.0 ! ! R13 R(9,12) 1.2143 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2143 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1121 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0984 -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(2,1,5) 123.1838 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.1368 -DE/DX = 0.0 ! ! A3 A(5,1,9) 114.6787 -DE/DX = 0.0 ! ! A4 A(1,2,6) 123.1837 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.1369 -DE/DX = 0.0 ! ! A6 A(6,2,10) 114.6786 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.0905 -DE/DX = 0.0 ! ! A8 A(4,3,10) 121.0495 -DE/DX = 0.0 ! ! A9 A(4,3,16) 102.3933 -DE/DX = 0.0 ! ! A10 A(7,3,10) 114.5 -DE/DX = 0.0 ! ! A11 A(7,3,16) 92.2869 -DE/DX = 0.0 ! ! A12 A(10,3,16) 95.8148 -DE/DX = 0.0 ! ! A13 A(3,4,8) 120.0907 -DE/DX = 0.0 ! ! A14 A(3,4,9) 121.0494 -DE/DX = 0.0 ! ! A15 A(3,4,20) 102.3936 -DE/DX = 0.0 ! ! A16 A(8,4,9) 114.5009 -DE/DX = 0.0 ! ! A17 A(8,4,20) 92.2846 -DE/DX = 0.0 ! ! A18 A(9,4,20) 95.814 -DE/DX = 0.0 ! ! A19 A(1,9,4) 116.8008 -DE/DX = 0.0 ! ! A20 A(1,9,12) 120.4949 -DE/DX = 0.0 ! ! A21 A(4,9,12) 122.7013 -DE/DX = 0.0 ! ! A22 A(2,10,3) 116.8008 -DE/DX = 0.0 ! ! A23 A(2,10,11) 120.495 -DE/DX = 0.0 ! ! A24 A(3,10,11) 122.7012 -DE/DX = 0.0 ! ! A25 A(14,13,15) 105.4737 -DE/DX = 0.0 ! ! A26 A(14,13,16) 110.2002 -DE/DX = 0.0 ! ! A27 A(14,13,20) 110.2011 -DE/DX = 0.0 ! ! A28 A(15,13,16) 115.8782 -DE/DX = 0.0 ! ! A29 A(15,13,20) 115.8772 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.2016 -DE/DX = 0.0 ! ! A31 A(3,16,13) 92.2031 -DE/DX = 0.0 ! ! A32 A(3,16,17) 101.1053 -DE/DX = 0.0 ! ! A33 A(3,16,18) 95.2501 -DE/DX = 0.0 ! ! A34 A(13,16,17) 122.648 -DE/DX = 0.0 ! ! A35 A(13,16,18) 107.1536 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.3445 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.6072 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.7015 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4471 -DE/DX = 0.0 ! ! A40 A(4,20,13) 92.2008 -DE/DX = 0.0 ! ! A41 A(4,20,21) 101.1064 -DE/DX = 0.0 ! ! A42 A(4,20,22) 95.248 -DE/DX = 0.0 ! ! A43 A(13,20,21) 122.6479 -DE/DX = 0.0 ! ! A44 A(13,20,22) 107.1539 -DE/DX = 0.0 ! ! A45 A(21,20,22) 126.3454 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.7011 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4475 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.6074 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) 0.0004 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -179.6767 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 179.6782 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) 0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) -1.2976 -DE/DX = 0.0 ! ! D6 D(2,1,9,12) 179.3254 -DE/DX = 0.0 ! ! D7 D(5,1,9,4) 178.4057 -DE/DX = 0.0 ! ! D8 D(5,1,9,12) -0.9714 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) 1.2961 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) -179.3277 -DE/DX = 0.0 ! ! D11 D(6,2,10,3) -178.4064 -DE/DX = 0.0 ! ! D12 D(6,2,10,11) 0.9698 -DE/DX = 0.0 ! ! D13 D(7,3,4,8) 0.0039 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) -155.2699 -DE/DX = 0.0 ! ! D15 D(7,3,4,20) 100.0538 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) 155.2744 -DE/DX = 0.0 ! ! D17 D(10,3,4,9) 0.0006 -DE/DX = 0.0 ! ! D18 D(10,3,4,20) -104.6756 -DE/DX = 0.0 ! ! D19 D(16,3,4,8) -100.0486 -DE/DX = 0.0 ! ! D20 D(16,3,4,9) 104.6776 -DE/DX = 0.0 ! ! D21 D(16,3,4,20) 0.0014 -DE/DX = 0.0 ! ! D22 D(4,3,10,2) -1.282 -DE/DX = 0.0 ! ! D23 D(4,3,10,11) 179.3568 -DE/DX = 0.0 ! ! D24 D(7,3,10,2) 155.279 -DE/DX = 0.0 ! ! D25 D(7,3,10,11) -24.0821 -DE/DX = 0.0 ! ! D26 D(16,3,10,2) -109.5292 -DE/DX = 0.0 ! ! D27 D(16,3,10,11) 71.1096 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) -37.9332 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -161.8321 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) 69.5203 -DE/DX = 0.0 ! ! D31 D(7,3,16,13) -159.4342 -DE/DX = 0.0 ! ! D32 D(7,3,16,17) 76.6669 -DE/DX = 0.0 ! ! D33 D(7,3,16,18) -51.9808 -DE/DX = 0.0 ! ! D34 D(10,3,16,13) 85.6531 -DE/DX = 0.0 ! ! D35 D(10,3,16,17) -38.2458 -DE/DX = 0.0 ! ! D36 D(10,3,16,18) -166.8934 -DE/DX = 0.0 ! ! D37 D(3,4,9,1) 1.2816 -DE/DX = 0.0 ! ! D38 D(3,4,9,12) -179.3562 -DE/DX = 0.0 ! ! D39 D(8,4,9,1) -155.2824 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 24.0798 -DE/DX = 0.0 ! ! D41 D(20,4,9,1) 109.5287 -DE/DX = 0.0 ! ! D42 D(20,4,9,12) -71.1091 -DE/DX = 0.0 ! ! D43 D(3,4,20,13) 37.9305 -DE/DX = 0.0 ! ! D44 D(3,4,20,21) 161.8289 -DE/DX = 0.0 ! ! D45 D(3,4,20,22) -69.5229 -DE/DX = 0.0 ! ! D46 D(8,4,20,13) 159.4311 -DE/DX = 0.0 ! ! D47 D(8,4,20,21) -76.6705 -DE/DX = 0.0 ! ! D48 D(8,4,20,22) 51.9777 -DE/DX = 0.0 ! ! D49 D(9,4,20,13) -85.6556 -DE/DX = 0.0 ! ! D50 D(9,4,20,21) 38.2428 -DE/DX = 0.0 ! ! D51 D(9,4,20,22) 166.891 -DE/DX = 0.0 ! ! D52 D(14,13,16,3) -176.5038 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -71.8147 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 87.313 -DE/DX = 0.0 ! ! D55 D(15,13,16,3) -56.8702 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 47.8189 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -153.0534 -DE/DX = 0.0 ! ! D58 D(20,13,16,3) 67.8796 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) 172.5687 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) -28.3036 -DE/DX = 0.0 ! ! D61 D(14,13,20,4) 176.5073 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 71.8185 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -87.3124 -DE/DX = 0.0 ! ! D64 D(15,13,20,4) 56.8738 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -47.8151 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 153.0541 -DE/DX = 0.0 ! ! D67 D(16,13,20,4) -67.8767 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) -172.5656 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) 28.3036 -DE/DX = 0.0 ! ! D70 D(3,16,18,19) 99.5496 -DE/DX = 0.0 ! ! D71 D(3,16,18,22) -75.0121 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) -166.5074 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) 18.9309 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) -8.374 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) 177.0644 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) -0.0002 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) 174.5735 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) -174.5728 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.001 -DE/DX = 0.0 ! ! D80 D(4,20,22,18) 75.0093 -DE/DX = 0.0 ! ! D81 D(4,20,22,23) -99.5536 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) -18.9306 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) 166.5065 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) -177.0671 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) 8.37 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RPM6|ZDO|C11H10O2|CL8614|17-Nov-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.20070849,0.66663311,0.40502438|C,2.2007344 9,-0.66652389,0.40504438|C,0.02510949,-0.69829289,-0.91640562|C,0.0250 7149,0.69827411,-0.91641162|H,2.99063949,1.26484311,0.86615438|H,2.990 68749,-1.26468889,0.86619838|H,-0.49454951,-1.24647889,-1.70688362|H,- 0.49466951,1.24642911,-1.70685762|C,1.10618549,1.46538011,-0.24219962| C,1.10625749,-1.46533489,-0.24217662|O,1.12994749,-2.67905689,-0.21390 062|O,1.12980649,2.67910311,-0.21392362|C,-1.08109151,-0.00004389,1.41 320138|H,-1.68723451,-0.00010389,2.34560338|H,-0.03386551,-0.00000689, 1.74446938|C,-1.49390851,-1.15753789,0.51876738|H,-1.25793551,-2.18395 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-0.00000373,-0.00000397,-0.00000030,-0.00000013,0.00000097|||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 19:04:15 2016.